Investigation of crystallographic structure, in vitro cytotoxicity and DNA interaction of two La(III) and Ce(IV) complexes containing dipicolinic acid and 4-dimethylaminopyridine Hadi Adibi a, Sara Abdolmaleki a, *, Nahid Shahabadi b,c, Aynaz Golabi d, Mohammad Mahdavi b, Saba

Zendehcheshm b, Mohammad Ghadermazi d,*, Mohabbat Ansari e, Hadi Amiri Rudbari f, Giuseppe

Bruno g, Andya Nemati h

aPharmaceutical Sciences Research Center, Faculty of Pharmacy, Kermanshah University of Medical Sciences, Kermanshah, IranbDepartment of Inorganic Chemistry, Faculty of Chemistry, Razi University, Kermanshah, IrancMedical Biology Research Center (MBRC) Kermanshah University of Medical Sciences, Kermanshah, IrandDepartment of Chemistry, Faculty of Science, University of Kurdistan, Sanandaj, Iran

eNano Drug Delivery Research Center, Kermanshah University of Medical Sciences, Kermanshah, IranfDepartment of Chemistry, University of Isfahan, Isfahan, IrangDepartment of Chemical Sciences, University of Messina, Messina, Italy hIran Compiling Encyclopedia Foundation, Saadat Abad, Tehran, Iran

I) Crystal data and structural refinement for compound (L)

S1. Atomic coordinates, for (L)

Atom X/a Y/b Z/c

N1 0.50000( 0) 0.50000( 0) 0.73615( 56)

O2 0.43803( 0) 0.39521( 0) 0.81506( 0)

O1 0.48873( 0) 0.42257( 0) 0.54787( 0)

N3 0.24740( 0) 0.43687( 0) 0.45107( 0)

C2 0.48563( 0) 0.46421( 0) 0.83826( 0)

N2 0.29364( 0) 0.56540( 0) 0.46350( 0)

H2 0.30307( 0) 0.59223( 0) 0.46886( 0)

C5 0.26267( 0) 0.47894( 0) 0.45175( 0)

C8 0.34854( 0) 0.53649( 0) 0.46683( 0)

H8 0.39658( 0) 0.54605( 0) 0.47478( 0)

C6 0.20675( 0) 0.50992( 0) 0.44795( 0)

H6 0.15803( 0) 0.50151( 0) 0.44290( 0)

C9 0.33556( 0) 0.49430( 0) 0.45897( 0)

H9 0.37442( 0) 0.47519( 0) 0.45825( 0)

C3 0.48385( 0) 0.46346( 0) 1.04163( 0)

H3 0.47182( 0) 0.43843( 0) 1.10697( 0)

C1 0.47051( 0) 0.42396( 0) 0.72091( 0)

C4 0.50000( 0) 0.50000( 0) 1.14624( 0)

H4 0.50000( 0) 0.50000( 0) 1.28205( 0)

C7 0.22390( 0) 0.55160( 0) 0.45165( 0)

H7 0.18643( 0) 0.57160( 0) 0.44583( 0)

C10 0.30333( 0) 0.40429( 0) 0.44390( 0)

H10A 0.28076( 0) 0.37666( 0) 0.44467( 0)

H10B 0.33474( 0) 0.40701( 0) 0.55551( 0)

H10C 0.33160( 0) 0.40758( 0) 0.32676( 0)

C11 0.17281( 0) 0.42062( 0) 0.46457( 0)

H11A 0.17362( 0) 0.39003( 0) 0.46172( 0)

H11B 0.14467( 0) 0.43105( 0) 0.35631( 0)

H11C 0.15107( 0) 0.43010( 0) 0.58455( 0)

,for (L) S2.Orthogonal coordinates (Angstrom)

Orthogonalization matrix:

a b cosgamma c cosbeta 18.29330 0.00000 0.00000

0 b singamma -c sinbeta cosalpha* 0.00000 31.36940 0.00000

0 0 c sinbeta sinalpha* 0.00000 0.00000 6.84810

Atom X Y Z

N1 9.1467(0.0001) 15.6847(0.0001) 5.0412(0.0038)

O2 8.0130(0.0001) 12.3975(0.0001) 5.5816(0.0001)

O1 8.9405(0.0001) 13.2558(0.0001) 3.7519(0.0001)

N3 4.5258(0.0001) 13.7044(0.0001) 3.0890(0.0001)

C2 8.8838(0.0001) 14.5620(0.0001) 5.7405(0.0001)

N2 5.3716(0.0001) 17.7363(0.0001) 3.1741(0.0001)

H2 5.5442(0.0001) 18.5779(0.0001) 3.2108(0.0001)

C5 4.8051(0.0001) 15.0241(0.0001) 3.0936(0.0001)

C8 6.3759(0.0001) 16.8294(0.0001) 3.1969(0.0001)

H8 7.2548(0.0001) 17.1293(0.0001) 3.2513(0.0001)

C6 3.7821(0.0001) 15.9959(0.0001) 3.0676(0.0001)

H6 2.8909(0.0001) 15.7321(0.0001) 3.0330(0.0001)

C9 6.1385(0.0001) 15.5059(0.0001) 3.1431(0.0001)

H9 6.8494(0.0001) 14.9064(0.0001) 3.1381(0.0001)

C3 8.8512(0.0001) 14.5385(0.0001) 7.1332(0.0001)

H3 8.6311(0.0001) 13.7533(0.0001) 7.5806(0.0001)

C1 8.6072(0.0001) 13.2994(0.0001) 4.9369(0.0001)

C4 9.1467(0.0001) 15.6847(0.0001) 7.8496(0.0001)

H4 9.1467(0.0001) 15.6847(0.0001) 8.7796(0.0001)

C7 4.0959(0.0001) 17.3034(0.0001) 3.0929(0.0001)

H7 3.4104(0.0001) 17.9307(0.0001) 3.0531(0.0001)

C10 5.5489(0.0001) 12.6823(0.0001) 3.0399(0.0001)

H10A 5.1360(0.0001) 11.8156(0.0001) 3.0451(0.0001)

H10B 6.1235(0.0001) 12.7677(0.0001) 3.8042(0.0001)

H10C 6.0661(0.0001) 12.7855(0.0001) 2.2377(0.0001)

C11 3.1613(0.0001) 13.1946(0.0001) 3.1814(0.0001)

H11A 3.1761(0.0001) 12.2350(0.0001) 3.1619(0.0001)

H11B 2.6465(0.0001) 13.5218(0.0001) 2.4400(0.0001)

H11C 2.7636(0.0001) 13.4920(0.0001) 4.0031(0.0001)

S3. Displacement parameters, U(I,J)x10**4 , for (L) exp(-2*pi**2(U11*h**2*(a*)**2+...+2*U12*h*k*(a*)*(b)*)+

Atom U11 U22 U33 U23 U13 U12

N1 347( 15) 287( 18) 585( 21) 0( 0) 0( 0) 24( 13)

O2 852( 0) 331( 0) 803( 0) 43( 0) 26( 0) -123( 0)

O1 737( 0) 513( 0) 750( 0) -159( 0) 166( 0) -136( 0)

N3 416( 0) 384( 0) 605( 0) -21( 0) 6( 0) -39( 0)

C2 326( 0) 334( 0) 588( 0) 5( 0) 35( 0) -8( 0)

N2 700( 0) 332( 0) 546( 0) 6( 0) -8( 0) 67( 0)

H2 *****( 0)

C5 396( 0) 408( 0) 386( 0) -40( 0) 0( 0) 11( 0)

C8 478( 0) 440( 0) 502( 0) -10( 0) 34( 0) 0( 0)

H8 *****( 0)

C6 394( 0) 529( 0) 483( 0) -26( 0) -42( 0) 103( 0)

H6 *****( 0)

C9 386( 0) 390( 0) 514( 0) -4( 0) 10( 0) 32( 0)

H9 *****( 0)

C3 383( 0) 414( 0) 608( 0) 66( 0) 14( 0) 44( 0)

H3 *****( 0)

C1 420( 0) 333( 0) 654( 0) 13( 0) 22( 0) 16( 0)

C4 400( 0) 526( 0) 495( 0) 0( 0) 0( 0) 34( 0)

H4 *****( 0)

C7 584( 0) 521( 0) 509( 0) -23( 0) -51( 0) 169( 0)

H7 *****( 0)

C10 604( 0) 399( 0) 896( 0) -40( 0) -76( 0) 26( 0)

H10A *****( 0)

H10B *****( 0)

H10C *****( 0)

C11 520( 0) 669( 0) 735( 0) -152( 0) 108( 0) -191( 0)

H11A *****( 0)

H11B *****( 0)

H11C *****( 0)

S4. Principal axes of the thermal ellipsoids, Uequiv. (x10**4 A**2) and), for (L) Bequiv.(A**2)

Atom R1 R2 R3 Uequiv. Bequiv. Rmax/RminN1 585( 21) 356( 16) 279( 18) 406( 11) 3.21(0.08) 2.10

O2 883( 0) 804( 0) 299( 0) 662( 0) 5.23(0.00) 2.95

O1 999( 0) 578( 0) 423( 0) 667( 0) 5.26(0.00) 2.36

N3 607( 0) 440( 0) 357( 0) 468( 0) 3.70(0.00) 1.70

C2 593( 0) 339( 0) 317( 0) 416( 0) 3.28(0.00) 1.87

N2 713( 0) 546( 0) 320( 0) 526( 0) 4.15(0.00) 2.23

C5 440( 0) 395( 0) 355( 0) 397( 0) 3.13(0.00) 1.24

C8 526( 0) 456( 0) 437( 0) 473( 0) 3.74(0.00) 1.20

C6 601( 0) 471( 0) 334( 0) 469( 0) 3.70(0.00) 1.80

C9 515( 0) 419( 0) 355( 0) 430( 0) 3.39(0.00) 1.45

C3 632( 0) 425( 0) 349( 0) 469( 0) 3.70(0.00) 1.81

C1 657( 0) 420( 0) 330( 0) 469( 0) 3.70(0.00) 1.99

C4 535( 0) 495( 0) 391( 0) 474( 0) 3.74(0.00) 1.37

C7 736( 0) 498( 0) 379( 0) 538( 0) 4.25(0.00) 1.94

C10 918( 0) 587( 0) 394( 0) 633( 0) 5.00(0.00) 2.33

C11 956( 0) 578( 0) 390( 0) 641( 0) 5.06(0.00) 2.45

,(for (L) S5. Bond distances (Angstrom

Corrections following Busing & Levy, Acta Cryst.(1964).17,142

uncorrected lower upper riding non-correlated

distance bound bound motion motion

N1 - C2 1.3485( 20) 1.3485 1.4747 1.3492 1.4116

O2 - C1 1.2578( 2) 1.2603 1.4558 1.2802 1.3581

O1 - C1 1.2317( 2) 1.2349 1.4013 1.2547 1.3181

N3 - C5 1.3490( 3) 1.3496 1.4827 1.3585 1.4162

N3 - C10 1.4470( 2) 1.4485 1.6105 1.4627 1.5295

N3 - C11 1.4595( 3) 1.4612 1.6314 1.4766 1.5463

C2 - C3 1.3933( 3) 1.3935 1.4980 1.3982 1.4458

C2 - C1 1.5220( 2) 1.5222 1.6398 1.5262 1.5810

N2 - H2 0.8599( 2)

N2 - C8 1.3534( 2) 1.3536 1.5060 1.3590 1.4298

N2 - C7 1.3497( 2) 1.3497 1.4842 1.3520 1.4170

C5 - C6 1.4112( 2) 1.4118 1.5416 1.4202 1.4767

C5 - C9 1.4186( 3) 1.4187 1.5362 1.4220 1.4775

C8 - H8 0.9302( 2)

C8 - C9 1.3457( 3) 1.3458 1.4844 1.3490 1.4151

C6 - H6 0.9301( 2)

C6 - C7 1.3448( 3) 1.3451 1.4823 1.3513 1.4137

C9 - H9 0.9299( 1)

C3 - H3 0.9301( 1)

C3 - C4 1.3836( 2) 1.3836 1.5109 1.3847 1.4473

C4 - H4 0.9300( 2)

C7 - H7 0.9301( 1)

C10 - H10A 0.9601( 2)

C10 - H10B 0.9600( 1)

C10 - H10C 0.9600( 1)

C11 - H11A 0.9599( 2)

C11 - H11B 0.9600( 1)

C11 - H11C 0.9600( 1)

Number of bond distances: 28

,(for (L) S6. Bond angles (deg

Angle s.u.

C5 - N3 - C10 123.00 0.01

C5 - N3 - C11 122.35 0.01

C10 - N3 - C11 114.61 0.01

N1 - C2 - C3 122.47 0.01

N1 - C2 - C1 116.89 0.01

C3 - C2 - C1 120.63 0.01

H2 - N2 - C8 120.42 0.01

H2 - N2 - C7 120.41 0.01

C8 - N2 - C7 119.18 0.01

N3 - C5 - C6 121.57 0.01

N3 - C5 - C9 121.81 0.01

C6 - C5 - C9 116.62 0.01

N2 - C8 - H8 119.08 0.01

N2 - C8 - C9 121.83 0.01

H8 - C8 - C9 119.09 0.01

C5 - C6 - H6 120.00 0.01

C5 - C6 - C7 120.00 0.01

H6 - C6 - C7 120.00 0.01

C5 - C9 - C8 120.08 0.01

C5 - C9 - H9 119.96 0.01

C8 - C9 - H9 119.96 0.01

C2 - C3 - H3 120.04 0.01

C2 - C3 - C4 119.91 0.01

H3 - C3 - C4 120.05 0.01

O2 - C1 - O1 126.55 0.01

O2 - C1 - C2 114.21 0.01

O1 - C1 - C2 119.22 0.01

C3 - C4 - H4 121.18 0.01

N2 - C7 - C6 122.24 0.01

N2 - C7 - H7 118.87 0.01

C6 - C7 - H7 118.89 0.01

N3 - C10 - H10A 109.47 0.01

N3 - C10 - H10B 109.48 0.01

N3 - C10 - H10C 109.47 0.01

H10A - C10 - H10B 109.47 0.01

H10A - C10 - H10C 109.47 0.01

H10B - C10 - H10C 109.47 0.01

N3 - C11 - H11A 109.48 0.01

N3 - C11 - H11B 109.47 0.01

N3 - C11 - H11C 109.47 0.01

H11A - C11 - H11B 109.47 0.01

H11A - C11 - H11C 109.48 0.01

H11B - C11 - H11C 109.46 0.01

Number of angles: 43

,(for (L) S7.Torsion angles (deg

Angle s.u.

C10 -N3 -C5 -C6 176.45 0.01

C10 -N3 -C5 -C9 -4.42 0.02

C11 -N3 -C5 -C6 -5.79 0.02

C11 -N3 -C5 -C9 173.35 0.01

C5 -N3 -C10 -H10A -179.99 0.01

C5 -N3 -C10 -H10B 60.01 0.01

C5 -N3 -C10 -H10C -59.99 0.01

C11 -N3 -C10 -H10A 2.08 0.01

C11 -N3 -C10 -H10B -117.92 0.01

C11 -N3 -C10 -H10C 122.08 0.01

C5 -N3 -C11 -H11A -179.99 0.01

C5 -N3 -C11 -H11B 60.01 0.01

C5 -N3 -C11 -H11C -59.98 0.01

C10 -N3 -C11 -H11A -2.05 0.01

C10 -N3 -C11 -H11B -122.05 0.01

C10 -N3 -C11 -H11C 117.96 0.01

N1 -C2 -C3 -H3 177.43 0.11

N1 -C2 -C3 -C4 -2.57 0.11

C1 -C2 -C3 -H3 -2.05 0.02

C1 -C2 -C3 -C4 177.95 0.01

N1 -C2 -C1 -O2 -161.05 0.11

N1 -C2 -C1 -O1 17.36 0.11

C3 -C2 -C1 -O2 18.46 0.01

C3 -C2 -C1 -O1 -163.13 0.01

H2 -N2 -C8 -H8 -0.10 0.02

H2 -N2 -C8 -C9 179.89 0.01

C7 -N2 -C8 -H8 179.89 0.01

C7 -N2 -C8 -C9 -0.11 0.02

H2 -N2 -C7 -C6 -178.29 0.01

H2 -N2 -C7 -H7 1.72 0.02

C8 -N2 -C7 -C6 1.72 0.02

C8 -N2 -C7 -H7 -178.27 0.01

N3 -C5 -C6 -H6 -0.97 0.02

N3 -C5 -C6 -C7 179.02 0.01

C9 -C5 -C6 -H6 179.85 0.01

C9 -C5 -C6 -C7 -0.15 0.01

N3 -C5 -C9 -C8 -177.50 0.01

N3 -C5 -C9 -H9 2.51 0.02

C6 -C5 -C9 -C8 1.67 0.01

C6 -C5 -C9 -H9 -178.32 0.01

N2 -C8 -C9 -C5 -1.58 0.02

N2 -C8 -C9 -H9 178.41 0.01

H8 -C8 -C9 -C5 178.42 0.01

H8 -C8 -C9 -H9 -1.59 0.02

C5 -C6 -C7 -N2 -1.55 0.02

C5 -C6 -C7 -H7 178.44 0.01

H6 -C6 -C7 -N2 178.44 0.01

H6 -C6 -C7 -H7 -1.57 0.02

C2 -C3 -C4 -H4 -178.78 0.01

H3 -C3 -C4 -H4 1.22 0.02

Number of torsion angles: 50

S8.Interatomic contacts less than 4.00 Angstrom, involving atoms of

the original set, for (L)

uncorrected lower upper riding non-correlated

distance bound bound motion motion

N1 ...O2 3.5189( 9) 3.5206 3.5906 3.5299 3.5556

N1 ...O1 2.7577( 18) 2.7596 2.8440 2.7705 2.8018

N1 ...C8 3.5197( 21) 3.5198 3.5690 3.5209 3.5444

N1 ...H8 2.9782( 23)

N1 ...C9 3.5615( 21) 3.5615 3.6080 3.5622 3.5847

N1 ...H9 3.0830( 24

N1 ...C3 2.4036( 34) 2.4039 2.4700 2.4077 2.4369

N1 ...H3 3.2318( 30)

N1 ...C1 2.4478( 5) 2.4479 2.5285 2.4507 2.4882

N1 ...C4 2.8083( 39) 2.8088 2.8634 2.8135 2.8361

N1 ...H4 3.7384( 39)

O2 ...O1 2.2237( 3) 2.2237 2.3439 2.2240 2.2838

O2 ...C2 2.3385( 4) 2.3408 2.4463 2.3543 2.3936

O2 ...H9 3.6904( 5)

O2 ...C3 2.7737( 4) 2.7753 2.8560 2.7849 2.8156

O2 ...H3 2.4933( 4)

O2 ...C10 3.5515( 5) 3.5516 3.6177 3.5528 3.5846

O2 ...H10A 3.8793( 5)

O2 ...H10B 2.6204( 4)

O2 ...H10C 3.8888( 6)

O1 ...C2 2.3799( 4) 2.3826 2.4698 2.3954 2.4262

O1 ...C9 3.6448( 5) 3.6450 3.7014 3.6478 3.6732

O1 ...H9 2.7339( 4)

O1 ...C3 3.6175( 7) 3.6188 3.6763 3.6260 3.6475

O1 ...H3 3.8733( 8)

O1 ...C10 3.5126( 7) 3.5126 3.5858 3.5134 3.5492

O1 ...H10B 2.8594( 6)

O1 ...H10C 3.2827( 5)

N3 ...C8 3.6333( 6) 3.6333 3.6887 3.6343 3.6610

N3 ...C6 2.4093( 4) 2.4093 2.4900 2.4102 2.4496

N3 ...H6 2.6053( 4)

N3 ...C9 2.4186( 3) 2.4187 2.4976 2.4222 2.4582

N3 ...H9 2.6166( 4)

N3 ...C7 3.6246( 7) 3.6246 3.6837 3.6263 3.6542

N3 ...H10A 1.9854( 4)

N3 ...H10B 1.9854( 3)

N3 ...H10C 1.9853( 3)

N3 ...H11A 1.9965( 3)

N3 ...H11B 1.9965( 4)

N3 ...H11C 1.9965( 3)

C2 ...H8 3.9294( 5)

C2 ...C9 3.8954( 5) 3.8954 3.9369 3.8964 3.9162

C2 ...H9 3.3211( 5

C2 ...H3 2.0258( 3

C2 ...C4 2.4037( 4) 2.4040 2.4710 2.4080 2.4375

C2 ...H4 3.2505( 6)

C2 ...H10B 3.8194( 5)

N2 ...C5 2.7719( 5) 2.7727 2.8426 2.7795 2.8077

N2 ...H8 1.9800( 4)

N2 ...C6 2.3594( 3) 2.3596 2.4377 2.3630 2.3986

N2 ...H6 3.1923( 5)

N2 ...C9 2.3587( 4) 2.3592 2.4501 2.3657 2.4047

N2 ...H9 3.1926( 5)

N2 ...H7 1.9746( 4)

H2 ...C5 3.6318( 7)

H2 ...C8 1.9363( 3)

H2 ...H8 2.2420( 3)

H2 ...C6 3.1292( 5)

H2 ...H6 3.8949( 6)

H2 ...C9 3.1297( 6)

H2 ...H9 3.8973( 7)

H2 ...C7 1.9328( 3)

H2 ...H7 2.2353( 4)

C5 ...C8 2.3953( 3) 2.3955 2.4677 2.3991 2.4316

C5 ...H8 3.2338( 5)

C5 ...H6 2.0419( 4)

C5 ...H9 2.0481( 4)

C5 ...C7 2.3871( 4) 2.3879 2.4688 2.3953 2.4284

C5 ...H7 3.2242( 5)

C5 ...C10 2.4576( 5) 2.4599 2.5484 2.4720 2.5041

C5 ...H10A 3.2258( 6)

C5 ...H10B 2.7082( 4)

C5 ...H10C 2.7081( 4)

C5 ...C11 2.4611( 4) 2.4635 2.5513 2.4760 2.5074

C5 ...H11A 3.2307( 5)

C5 ...H11B 2.7099( 4)

C5 ...H11C 2.7096( 4)

C8 ...C6 2.7275( 5) 2.7275 2.7966 2.7275 2.7621

C8 ...H6 3.6574( 7)

C8 ...H9 1.9812( 4)

C8 ...C7 2.3311( 5) 2.3313 2.4186 2.3346 2.3750

C8 ...H7 3.1667( 6)

H8 ...C6 3.6575( 7)

H8 ...C9 1.9731( 3)

H8 ...H9 2.2623( 4)

H8 ...C7 3.1676( 6)

H8 ...H7 3.9320( 8)

C6 ...C9 2.4079( 5) 2.4080 2.4895 2.4107 2.4488

C6 ...H9 3.2557( 6)

C6 ...H7 1.9703( 4)

C6 ...C10 3.7552( 6) 3.7559 3.8203 3.7617 3.7881

C6 ...C11 2.8715( 5) 2.8725 2.9461 2.8802 2.9093

C6 ...H11A 3.8106( 7)

C6 ...H11B 2.7937( 5)

C6 ...H11C 2.8604( 5)

H6 ...C9 3.2573( 7)

H6 ...C7 1.9810( 3)

H6 ...H7 2.2593( 4)

H6 ...C11 2.5561( 5)

H6 ...H11A 3.5110( 7)

H6 ...H11B 2.3015( 4)

H6 ...H11C 2.4444( 4)

C9 ...C1 3.7657( 5) 3.7658 3.8151 3.7668 3.7904

C9 ...C7 2.7213( 4) 2.7217 2.8003 2.7267 2.7610

C9 ...H7 3.6511( 5)

C9 ...C10 2.8863( 6) 2.8876 2.9672 2.8966 2.9274

C9 ...H10A 3.8253( 7)

C9 ...H10B 2.8170( 5)

C9 ...H10C 2.8680( 5)

C9 ...C11 3.7693( 6) 3.7705 3.8319 3.7780 3.8012

H9 ...C1 2.9846( 4)

H9 ...C7 3.6509( 5)

H9 ...C10 2.5783( 4)

H9 ...H10A 3.5352( 6)

H9 ...H10B 2.3547( 4)

H9 ...H10C 2.4336( 4)

C3 ...C1 2.5335( 4) 2.5335 2.5966 2.5342 2.5651

C3 ...H4 2.0278( 3)

H3 ...C1 2.6826( 5)

H3 ...C4 2.0170( 4)

H3 ...H4 2.3310( 3)

C1 ...C4 3.8032( 5) 3.8033 3.8499 3.8038 3.8266

C1 ...C10 3.6513( 6) 3.6518 3.7108 3.6566 3.6813

C1 ...H10B 2.7811( 5)

C1 ...H10C 3.7426( 5)

C10 ...C11 2.4461( 5) 2.4461 2.5541 2.4467 2.5001

C10 ...H11A 2.4177( 5)

C10 ...H11B 3.0803( 6)

C10 ...H11C 3.0564( 5)

H10A ...H10B 1.5677( 2)

H10A ...H10C 1.5677( 2)

H10A ...C11 2.4124( 4)

H10A ...H11A 2.0077( 4)

H10A ...H11B 3.0781( 5)

H10A ...H11C 3.0588( 4)

H10B ...H10C 1.5677( 3)

H10B ...C11 3.0570( 6)

H10B ...H11A 3.0633( 6)

H10B ...H11B 3.8104( 7)

H10B ...H11C 3.4429( 7)

H10C ...C11 3.0815( 6)

H10C ...H11A 3.0837( 6)

H10C ...H11B 3.5038( 7)

H10C ...H11C 3.8108( 6)

H11A ...H11B 1.5676( 2)

H11A ...H11C 1.5677( 2)

H11B ...H11C 1.5677( 3)

Number of contacts: 147

Equivalent positions:

x,y,z

-x,-y,+z

-1/4 x,1/4+y,1/4+z

1/4 x,1/4-y,1/4+z

Maximum translation by 2 unit cell

S9. Intermolecular contacts less than 4.00 Angstrom, for (L)

Distance s.u.

N1 ...O2 -x+1,-y+1,+z 3.5189 0.0009

N1 ...O1 -x+1,-y+1,+z 2.7577 0.0018

N1 ...C2 -x+1,-y+1,+z 1.3485 0.0020

N1 ...C8 -x+1,-y+1,+z 3.5197 0.0021

N1 ...H8 -x+1,-y+1,+z 2.9782 0.0023

N1 ...H6 x+1/2,+y,+z+1/2 3.2193 0.0018

N1 ...H6 -x+1/2,-y+1,+z+1/2 3.2193 0.0018

N1 ...C9 -x+1,-y+1,+z 3.5615 0.0021

N1 ...H9 -x+1,-y+1,+z 3.0830 0.0024

N1 ...C3 -x+1,-y+1,+z 2.4036 0.0034

N1 ...H3 -x+1,-y+1,+z 3.2318 0.0030

N1 ...C1 -x+1,-y+1,+z 2.4478 0.0005

N1 ...H4 x,+y,+z-1 3.1097 0.0039

N1 ...H4 -x+1,-y+1,+z-1 3.1097 0.0039

N1 ...H11B x+1/2,+y,+z+1/2 3.5156 0.0010

N1 ...H11B -x+1/2,-y+1,+z+1/2 3.5156 0.0010

O2 ...N3 x+1/4,-y+3/4,+z+3/4 3.8467 0.0005

O2 ...N2 -x+3/4,+y-1/4,+z+1/4 2.6199 0.0005

O2 ...H2 -x+3/4,+y-1/4,+z+1/4 1.7952 0.0003

O2 ...C8 -x+3/4,+y-1/4,+z+1/4 3.5400 0.0007

O2 ...H8 -x+3/4,+y-1/4,+z+1/4 3.5290 0.0006

O2 ...H6 -x+1/2,-y+1,+z+1/2 3.7883 0.0006

O2 ...C7 -x+1/2,-y+1,+z+1/2 3.5262 0.0005

O2 ...C7 -x+3/4,+y-1/4,+z+1/4 3.4383 0.0005

O2 ...H7 -x+1/2,-y+1,+z+1/2 2.6589 0.0004

O2 ...H7 -x+3/4,+y-1/4,+z+1/4 3.3575 0.0005

O2 ...C10 x+1/4,-y+3/4,+z+3/4 3.6865 0.0005

O2 ...H10A x+1/4,-y+3/4,+z+3/4 3.1790 0.0005

O2 ...H10C x+1/4,-y+3/4,+z+3/4 3.5850 0.0005

O2 ...C11 x+1/4,-y+3/4,+z+3/4 3.4390 0.0005

O2 ...H11A x+1/4,-y+3/4,+z+3/4 2.9445 0.0005

O2 ...H11B x+1/4,-y+3/4,+z+3/4 3.2140 0.0004

O2 ...H11B x+1/2,+y,+z+1/2 3.9539 0.0007

O1 ...N2 -x+3/4,+y-1/4,+z+1/4 3.5971 0.0006

O1 ...H2 -x+1,-y+1,+z 3.8748 0.0008

O1 ...H2 -x+3/4,+y-1/4,+z+1/4 2.8822 0.0005

O1 ...C8 -x+1,-y+1,+z 3.2892 0.0006

O1 ...H8 -x+1,-y+1,+z 2.3709 0.0004

O1 ...C3 x,+y,+z-1 3.6975 0.0007

O1 ...H3 x,+y,+z-1 3.0756 0.0006

O1 ...C4 x,+y,+z-1 3.6752 0.0005

O1 ...C4 -x+1,-y+1,+z-1 3.6752 0.0005

O1 ...H4 x,+y,+z-1 3.0424 0.0004

O1 ...H4 -x+1,-y+1,+z-1 3.0424 0.0004

O1 ...C7 -x+3/4,+y-1/4,+z+1/4 3.9971 0.0007

O1 ...H7 -x+3/4,+y-1/4,+z+1/4 3.5963 0.0006

O1 ...C10 x+1/4,-y+3/4,+z-1/4 3.6174 0.0005

O1 ...H10A x+1/4,-y+3/4,+z-1/4 2.9709 0.0004

O1 ...H10B x+1/4,-y+3/4,+z-1/4 3.4744 0.0004

O1 ...C11 x+1/4,-y+3/4,+z-1/4 3.9000 0.0005

O1 ...H11A x+1/4,-y+3/4,+z-1/4 3.2518 0.0004

O1 ...H11B x+1/2,+y,+z+1/2 3.5595 0.0005

O1 ...H11C x+1/4,-y+3/4,+z-1/4 3.8831 0.0006

N3 ...O2 x-1/4,-y+3/4,+z-3/4 3.8467 0.0005

N3 ...N2 -x+1/2,-y+1,+z-1/2 3.4230 0.0007

N3 ...N2 -x+1/2,-y+1,+z+1/2 3.5893 0.0007

N3 ...H2 -x+1/2,-y+1,+z-1/2 3.5483 0.0006

N3 ...H2 -x+1/2,-y+1,+z+1/2 3.7761 0.0007

N3 ...C8 -x+1/2,-y+1,+z-1/2 3.8439 0.0006

N3 ...C6 -x+1/2,-y+1,+z-1/2 3.9192 0.0006

N3 ...C6 -x+1/2,-y+1,+z+1/2 3.8817 0.0006

N3 ...C7 -x+1/2,-y+1,+z-1/2 3.4790 0.0007

N3 ...C7 -x+1/2,-y+1,+z+1/2 3.4868 0.0007

N3 ...H7 -x+1/2,-y+1,+z-1/2 3.6752 0.0007

N3 ...H7 -x+1/2,-y+1,+z+1/2 3.6077 0.0007

C2 ...C2 -x+1,-y+1,+z 2.3061 0.0004

C2 ...H2 -x+3/4,+y-1/4,+z+1/4 3.9764 0.0007

C2 ...C8 -x+1,-y+1,+z 3.9589 0.0006

C2 ...H8 -x+1,-y+1,+z 3.3079 0.0005

C2 ...C6 -x+1/2,-y+1,+z+1/2 3.6889 0.0007

C2 ...H6 x+1/2,+y,+z+1/2 3.4393 0.0006

C2 ...H6 -x+1/2,-y+1,+z+1/2 2.9285 0.0005

C2 ...C3 -x+1,-y+1,+z 2.7202 0.0004

C2 ...H3 -x+1,-y+1,+z 3.6496 0.0005

C2 ...C1 -x+1,-y+1,+z 3.6873 0.0007

C2 ...H4 x,+y,+z-1 3.9797 0.0007

C2 ...H4 -x+1,-y+1,+z-1 3.9797 0.0007

C2 ...C7 -x+1/2,-y+1,+z+1/2 3.9422 0.0008

C2 ...H7 -x+1/2,-y+1,+z+1/2 3.4222 0.0006

C2 ...H10A x+1/4,-y+3/4,+z+3/4 3.8424 0.0005

C2 ...C11 x+1/2,+y,+z+1/2 3.7872 0.0006

C2 ...H11B x+1/2,+y,+z+1/2 3.0922 0.0006

C2 ...H11C x+1/2,+y,+z+1/2 3.6262 0.0005

N2 ...O2 -x+3/4,+y+1/4,+z-1/4 2.6199 0.0005

N2 ...O1 -x+3/4,+y+1/4,+z-1/4 3.5971 0.0006

N2 ...N3 -x+1/2,-y+1,+z-1/2 3.5893 0.0007

N2 ...N3 -x+1/2,-y+1,+z+1/2 3.4230 0.0007

N2 ...C5 -x+1/2,-y+1,+z-1/2 3.9086 0.0007

N2 ...C5 -x+1/2,-y+1,+z+1/2 3.7650 0.0006

N2 ...H6 -x+1/2,-y+1,+z+1/2 3.9956 0.0006

N2 ...C1 -x+3/4,+y+1/4,+z-1/4 3.4157 0.0007

N2 ...C10 -x+1/2,-y+1,+z+1/2 3.8566 0.0006

N2 ...H10B -x+1/2,-y+1,+z-1/2 3.7511 0.0005

N2 ...H10B -x+3/4,+y+1/4,+z-1/4 3.7920 0.0005

N2 ...H10C -x+1/2,-y+1,+z+1/2 3.4865 0.0005

N2 ...C11 -x+1/2,-y+1,+z-1/2 3.4990 0.0007

N2 ...C11 -x+1/2,-y+1,+z+1/2 3.5133 0.0007

N2 ...H11A -x+1/2,-y+1,+z-1/2 3.7578 0.0007

N2 ...H11A -x+1/2,-y+1,+z+1/2 3.7355 0.0006

N2 ...H11B -x+1/2,-y+1,+z+1/2 2.9193 0.0005

N2 ...H11C -x+1/2,-y+1,+z-1/2 2.7888 0.0005

H2 ...O2 -x+3/4,+y+1/4,+z-1/4 1.7952 0.0003

H2 ...O1 -x+1,-y+1,+z 3.8748 0.0008

H2 ...O1 -x+3/4,+y+1/4,+z-1/4 2.8822 0.0005

H2 ...N3 -x+1/2,-y+1,+z-1/2 3.7761 0.0007

H2 ...N3 -x+1/2,-y+1,+z+1/2 3.5483 0.0006

H2 ...C2 -x+3/4,+y+1/4,+z-1/4 3.9764 0.0007

H2 ...C1 -x+3/4,+y+1/4,+z-1/4 2.5999 0.0005

H2 ...H7 x+1/4,-y+1/4+1,+z+1/4 3.9591 0.0005

H2 ...C10 -x+1/2,-y+1,+z+1/2 3.7925 0.0006

H2 ...C10 -x+3/4,+y+1/4,+z-1/4 3.7731 0.0005

H2 ...H10A -x+1/2,-y+1,+z+1/2 3.7311 0.0006

H2 ...H10A -x+3/4,+y+1/4,+z-1/4 3.7326 0.0005

H2 ...H10B -x+1/2,-y+1,+z-1/2 3.7906 0.0005

H2 ...H10B -x+3/4,+y+1/4,+z-1/4 3.0972 0.0004

H2 ...H10C -x+1/2,-y+1,+z+1/2 3.4751 0.0005

H2 ...H10C -x+3/4,+y+1/4,+z-1/4 3.9829 0.0005

H2 ...C11 -x+1/2,-y+1,+z-1/2 3.5048 0.0007

H2 ...C11 -x+1/2,-y+1,+z+1/2 3.4469 0.0007

H2 ...H11A -x+1/2,-y+1,+z-1/2 3.5430 0.0007

H2 ...H11A -x+1/2,-y+1,+z+1/2 3.4472 0.0007

H2 ...H11B -x+1/2,-y+1,+z+1/2 2.9133 0.0005

H2 ...H11C -x+1/2,-y+1,+z-1/2 2.8497 0.0005

C5 ...N2 -x+1/2,-y+1,+z-1/2 3.7650 0.0006

C5 ...N2 -x+1/2,-y+1,+z+1/2 3.9086 0.0007

C5 ...C5 -x+1/2,-y+1,+z-1/2 3.6993 0.0007

C5 ...C5 -x+1/2,-y+1,+z+1/2 3.6993 0.0007

C5 ...C8 -x+1/2,-y+1,+z-1/2 3.9244 0.0006

C5 ...C6 -x+1/2,-y+1,+z-1/2 3.5126 0.0007

C5 ...C6 -x+1/2,-y+1,+z+1/2 3.4615 0.0007

C5 ...H6 -x+1/2,-y+1,+z-1/2 3.8240 0.0007

C5 ...H6 -x+1/2,-y+1,+z+1/2 3.7139 0.0006

C5 ...C9 -x+1/2,-y+1,+z-1/2 3.9143 0.0006

C5 ...C9 -x+1/2,-y+1,+z+1/2 3.9999 0.0006

C5 ...C7 -x+1/2,-y+1,+z-1/2 3.5647 0.0007

C5 ...C7 -x+1/2,-y+1,+z+1/2 3.5634 0.0007

C5 ...H7 -x+1/2,-y+1,+z-1/2 3.9222 0.0006

C5 ...H7 -x+1/2,-y+1,+z+1/2 3.8508 0.0006

C8 ...O2 -x+3/4,+y+1/4,+z-1/4 3.5400 0.0007

C8 ...O1 -x+1,-y+1,+z 3.2892 0.0006

C8 ...N3 -x+1/2,-y+1,+z+1/2 3.8439 0.0006

C8 ...C2 -x+1,-y+1,+z 3.9589 0.0006

C8 ...C5 -x+1/2,-y+1,+z+1/2 3.9244 0.0006

C8 ...C6 -x+1/2,-y+1,+z-1/2 3.9710 0.0007

C8 ...C6 -x+1/2,-y+1,+z+1/2 3.7414 0.0006

C8 ...H6 -x+1/2,-y+1,+z-1/2 3.7827 0.0007

C8 ...H6 -x+1/2,-y+1,+z+1/2 3.4733 0.0006

C8 ...C1 -x+1,-y+1,+z 3.9400 0.0006

C8 ...C4 x,+y,+z-1 3.7158 0.0005

C8 ...C4 -x+1,-y+1,+z-1 3.7158 0.0005

C8 ...H4 x,+y,+z-1 3.2540 0.0005

C8 ...H4 -x+1,-y+1,+z-1 3.2540 0.0005

C8 ...C11 -x+1/2,-y+1,+z-1/2 3.7139 0.0007

C8 ...C11 -x+1/2,-y+1,+z+1/2 3.6853 0.0007

C8 ...H11B -x+1/2,-y+1,+z+1/2 2.8577 0.0005

C8 ...H11C -x+1/2,-y+1,+z-1/2 2.8199 0.0005

H8 ...O2 -x+3/4,+y+1/4,+z-1/4 3.5290 0.0006

H8 ...O1 -x+1,-y+1,+z 2.3709 0.0004

H8 ...C2 -x+1,-y+1,+z 3.3079 0.0005

H8 ...H6 -x+1/2,-y+1,+z+1/2 3.6743 0.0006

H8 ...C3 -x+1,-y+1,+z-1 3.6976 0.0006

H8 ...H3 -x+1,-y+1,+z-1 3.5181 0.0005

H8 ...C1 -x+1,-y+1,+z 3.1044 0.0004

H8 ...C4 x,+y,+z-1 3.2754 0.0004

H8 ...C4 -x+1,-y+1,+z-1 3.2754 0.0004

H8 ...H4 x,+y,+z-1 2.7218 0.0003

H8 ...H4 -x+1,-y+1,+z-1 2.7218 0.0003

H8 ...H10A -x+3/4,+y+1/4,+z-1/4 3.4410 0.0004

H8 ...H10B -x+3/4,+y+1/4,+z-1/4 3.6846 0.0007

H8 ...C11 -x+1/2,-y+1,+z-1/2 3.8616 0.0007

H8 ...C11 -x+1/2,-y+1,+z+1/2 3.7356 0.0006

H8 ...H11B -x+1/2,-y+1,+z+1/2 2.8128 0.0005

H8 ...H11C -x+1/2,-y+1,+z-1/2 2.9088 0.0005

C6 ...N3 -x+1/2,-y+1,+z-1/2 3.8817 0.0006

C6 ...N3 -x+1/2,-y+1,+z+1/2 3.9192 0.0006

C6 ...C2 -x+1/2,-y+1,+z-1/2 3.6889 0.0007

C6 ...C5 -x+1/2,-y+1,+z-1/2 3.4615 0.0007

C6 ...C5 -x+1/2,-y+1,+z+1/2 3.5126 0.0007

C6 ...C8 -x+1/2,-y+1,+z-1/2 3.7414 0.0006

C6 ...C8 -x+1/2,-y+1,+z+1/2 3.9710 0.0007

C6 ...C6 -x+1/2,-y+1,+z-1/2 3.8230 0.0006

C6 ...C6 -x+1/2,-y+1,+z+1/2 3.8230 0.0006

C6 ...C9 -x+1/2,-y+1,+z-1/2 3.4394 0.0007

C6 ...C9 -x+1/2,-y+1,+z+1/2 3.5865 0.0007

C6 ...H9 -x+1/2,-y+1,+z-1/2 3.6972 0.0006

C6 ...H9 -x+1/2,-y+1,+z+1/2 3.8256 0.0007

C6 ...C3 -x+1/2,-y+1,+z-1/2 3.6422 0.0007

C6 ...H3 -x+1/2,-y+1,+z-1/2 3.8055 0.0006

C6 ...H10B -x+1/2,-y+1,+z-1/2 3.8196 0.0005

C6 ...H10C -x+1/2,-y+1,+z+1/2 3.7309 0.0005

H6 ...N1 x-1/2,+y,+z-1/2 3.2193 0.0018

H6 ...N1 -x+1/2,-y+1,+z-1/2 3.2193 0.0018

H6 ...O2 -x+1/2,-y+1,+z-1/2 3.7883 0.0006

H6 ...C2 x-1/2,+y,+z-1/2 3.4393 0.0006

H6 ...C2 -x+1/2,-y+1,+z-1/2 2.9285 0.0005

H6 ...N2 -x+1/2,-y+1,+z-1/2 3.9956 0.0006

H6 ...C5 -x+1/2,-y+1,+z-1/2 3.7139 0.0006

H6 ...C5 -x+1/2,-y+1,+z+1/2 3.8240 0.0007

H6 ...C8 -x+1/2,-y+1,+z-1/2 3.4733 0.0006

H6 ...C8 -x+1/2,-y+1,+z+1/2 3.7827 0.0007

H6 ...H8 -x+1/2,-y+1,+z-1/2 3.6743 0.0006

H6 ...C9 -x+1/2,-y+1,+z-1/2 3.3187 0.0007

H6 ...C9 -x+1/2,-y+1,+z+1/2 3.5385 0.0007

H6 ...H9 -x+1/2,-y+1,+z-1/2 3.4499 0.0007

H6 ...H9 -x+1/2,-y+1,+z+1/2 3.6526 0.0007

H6 ...C3 x-1/2,+y,+z-1/2 3.4691 0.0006

H6 ...C3 -x+1/2,-y+1,+z-1/2 2.8985 0.0005

H6 ...H3 -x+1/2,-y+1,+z-1/2 3.2333 0.0004

H6 ...C1 -x+1/2,-y+1,+z-1/2 3.6478 0.0004

H6 ...C4 x-1/2,+y,+z-1/2 3.2091 0.0005

H6 ...C4 -x+1/2,-y+1,+z-1/2 3.2091 0.0005

H6 ...H4 x-1/2,+y,+z-1/2 3.7086 0.0005

H6 ...H4 -x+1/2,-y+1,+z-1/2 3.7086 0.0005

H6 ...H10B -x+1/2,-y+1,+z-1/2 3.9103 0.0006

H6 ...H10C -x+1/2,-y+1,+z+1/2 3.8831 0.0006

C9 ...C5 -x+1/2,-y+1,+z-1/2 3.9999 0.0006

C9 ...C5 -x+1/2,-y+1,+z+1/2 3.9143 0.0006

C9 ...C6 -x+1/2,-y+1,+z-1/2 3.5865 0.0007

C9 ...C6 -x+1/2,-y+1,+z+1/2 3.4394 0.0007

C9 ...H6 -x+1/2,-y+1,+z-1/2 3.5385 0.0007

C9 ...H6 -x+1/2,-y+1,+z+1/2 3.3187 0.0007

C9 ...H3 x,+y,+z-1 3.8853 0.0005

C9 ...C4 x,+y,+z-1 3.6969 0.0006

C9 ...C4 -x+1,-y+1,+z-1 3.6969 0.0006

C9 ...H4 x,+y,+z-1 3.2479 0.0006

C9 ...H4 -x+1,-y+1,+z-1 3.2479 0.0006

C9 ...C7 -x+1/2,-y+1,+z-1/2 3.9149 0.0006

C9 ...C7 -x+1/2,-y+1,+z+1/2 3.8262 0.0006

C9 ...H7 -x+1/2,-y+1,+z+1/2 3.9435 0.0006

C9 ...H11B -x+1/2,-y+1,+z+1/2 3.6081 0.0005

C9 ...H11C -x+1/2,-y+1,+z-1/2 3.5012 0.0005

H9 ...C6 -x+1/2,-y+1,+z-1/2 3.8256 0.0007

H9 ...C6 -x+1/2,-y+1,+z+1/2 3.6972 0.0006

H9 ...H6 -x+1/2,-y+1,+z-1/2 3.6526 0.0007

H9 ...H6 -x+1/2,-y+1,+z+1/2 3.4499 0.0007

H9 ...C3 x,+y,+z-1 3.5047 0.0005

H9 ...H3 x,+y,+z-1 3.2080 0.0004

H9 ...C4 x,+y,+z-1 3.2324 0.0004

H9 ...C4 -x+1,-y+1,+z-1 3.2324 0.0004

H9 ...H4 x,+y,+z-1 2.7091 0.0004

H9 ...H4 -x+1,-y+1,+z-1 2.7091 0.0004

H9 ...C7 -x+1/2,-y+1,+z-1/2 3.9971 0.0006

H9 ...C7 -x+1/2,-y+1,+z+1/2 3.9189 0.0006

H9 ...H7 -x+1/2,-y+1,+z-1/2 3.9632 0.0006

H9 ...H7 -x+1/2,-y+1,+z+1/2 3.8134 0.0006

H9 ...H11C -x+1/2,-y+1,+z-1/2 3.9489 0.0006

C3 ...O1 x,+y,+z+1 3.6975 0.0007

C3 ...C2 -x+1,-y+1,+z 2.7202 0.0004

C3 ...H8 -x+1,-y+1,+z+1 3.6976 0.0006

C3 ...C6 -x+1/2,-y+1,+z+1/2 3.6422 0.0007

C3 ...H6 x+1/2,+y,+z+1/2 3.4691 0.0006

C3 ...H6 -x+1/2,-y+1,+z+1/2 2.8985 0.0005

C3 ...H9 x,+y,+z+1 3.5047 0.0005

C3 ...C3 -x+1,-y+1,+z 2.3674 0.0004

C3 ...H3 -x+1,-y+1,+z 3.2140 0.0006

C3 ...C7 -x+1/2,-y+1,+z+1/2 3.8789 0.0008

C3 ...H7 -x+1/2,-y+1,+z+1/2 3.3680 0.0006

C3 ...H10A x+1/4,-y+3/4,+z+3/4 3.1348 0.0005

C3 ...H10C x,+y,+z+1 3.8265 0.0005

C3 ...C11 x+1/2,+y,+z+1/2 3.7461 0.0007

C3 ...H11A x+1/4,-y+3/4,+z+3/4 3.6208 0.0006

C3 ...H11B x+1/2,+y,+z+1/2 3.3614 0.0005

C3 ...H11C x+1/2,+y,+z+1/2 3.2464 0.0006

H3 ...O1 x,+y,+z+1 3.0756 0.0006

H3 ...C2 -x+1,-y+1,+z 3.6496 0.0005

H3 ...H8 -x+1,-y+1,+z+1 3.5181 0.0005

H3 ...C6 -x+1/2,-y+1,+z+1/2 3.8055 0.0006

H3 ...H6 -x+1/2,-y+1,+z+1/2 3.2333 0.0004

H3 ...C9 x,+y,+z+1 3.8853 0.0005

H3 ...H9 x,+y,+z+1 3.2080 0.0004

H3 ...C3 -x+1,-y+1,+z 3.2140 0.0006

H3 ...H3 -x+1,-y+1,+z 3.9981 0.0008

H3 ...C7 -x+1/2,-y+1,+z+1/2 3.7481 0.0007

H3 ...H7 -x+1/2,-y+1,+z+1/2 3.1140 0.0006

H3 ...C10 x,+y,+z+1 3.9964 0.0006

H3 ...C10 x+1/4,-y+3/4,+z+3/4 3.3223 0.0005

H3 ...H10A x+1/4,-y+3/4,+z+3/4 2.3859 0.0004

H3 ...H10B x+1/4,-y+3/4,+z+3/4 3.8832 0.0005

H3 ...H10C x,+y,+z+1 3.1276 0.0005

H3 ...H10C x+1/4,-y+3/4,+z+3/4 3.6258 0.0006

H3 ...C11 x+1/4,-y+3/4,+z+3/4 3.6123 0.0007

H3 ...C11 x+1/2,+y,+z+1/2 3.8447 0.0007

H3 ...H11A x+1/4,-y+3/4,+z+3/4 2.7110 0.0005

H3 ...H11B x+1/2,+y,+z+1/2 3.6053 0.0006

H3 ...H11C x+1/2,+y,+z+1/2 3.2931 0.0007

C1 ...C2 -x+1,-y+1,+z 3.6873 0.0007

C1 ...N2 -x+3/4,+y-1/4,+z+1/4 3.4157 0.0007

C1 ...H2 -x+3/4,+y-1/4,+z+1/4 2.5999 0.0005

C1 ...C8 -x+1,-y+1,+z 3.9400 0.0006

C1 ...H8 -x+1,-y+1,+z 3.1044 0.0004

C1 ...H6 -x+1/2,-y+1,+z+1/2 3.6478 0.0004

C1 ...H4 x,+y,+z-1 3.8747 0.0006

C1 ...H4 -x+1,-y+1,+z-1 3.8747 0.0006

C1 ...C7 -x+1/2,-y+1,+z+1/2 3.9664 0.0007

C1 ...C7 -x+3/4,+y-1/4,+z+1/4 3.9730 0.0007

C1 ...H7 -x+1/2,-y+1,+z+1/2 3.2610 0.0005

C1 ...H7 -x+3/4,+y-1/4,+z+1/4 3.6384 0.0006

C1 ...H10A x+1/4,-y+3/4,+z+3/4 3.7765 0.0006

C1 ...H11B x+1/2,+y,+z+1/2 3.3256 0.0006

C4 ...O1 x,+y,+z+1 3.6752 0.0005

C4 ...O1 -x+1,-y+1,+z+1 3.6752 0.0005

C4 ...C2 -x+1,-y+1,+z 2.4037 0.0004

C4 ...C8 x,+y,+z+1 3.7158 0.0005

C4 ...C8 -x+1,-y+1,+z+1 3.7158 0.0005

C4 ...H8 x,+y,+z+1 3.2754 0.0004

C4 ...H8 -x+1,-y+1,+z+1 3.2754 0.0004

C4 ...H6 x+1/2,+y,+z+1/2 3.2091 0.0005

C4 ...H6 -x+1/2,-y+1,+z+1/2 3.2091 0.0005

C4 ...C9 x,+y,+z+1 3.6969 0.0006

C4 ...C9 -x+1,-y+1,+z+1 3.6969 0.0006

C4 ...H9 x,+y,+z+1 3.2324 0.0004

C4 ...H9 -x+1,-y+1,+z+1 3.2324 0.0004

C4 ...C3 -x+1,-y+1,+z 1.3836 0.0002

C4 ...H3 -x+1,-y+1,+z 2.0170 0.0004

C4 ...C1 -x+1,-y+1,+z 3.8032 0.0005

C4 ...H11B x+1/2,+y,+z+1/2 3.9528 0.0005

C4 ...H11B -x+1/2,-y+1,+z+1/2 3.9528 0.0005

C4 ...H11C x+1/2,+y,+z+1/2 3.5530 0.0005

C4 ...H11C -x+1/2,-y+1,+z+1/2 3.5530 0.0005

H4 ...N1 x,+y,+z+1 3.1097 0.0039

H4 ...N1 -x+1,-y+1,+z+1 3.1097 0.0039

H4 ...O1 x,+y,+z+1 3.0424 0.0004

H4 ...O1 -x+1,-y+1,+z+1 3.0424 0.0004

H4 ...C2 x,+y,+z+1 3.9797 0.0007

H4 ...C2 -x+1,-y+1,+z 3.2505 0.0006

H4 ...C2 -x+1,-y+1,+z+1 3.9797 0.0007

H4 ...C8 x,+y,+z+1 3.2540 0.0005

H4 ...C8 -x+1,-y+1,+z+1 3.2540 0.0005

H4 ...H8 x,+y,+z+1 2.7218 0.0003

H4 ...H8 -x+1,-y+1,+z+1 2.7218 0.0003

H4 ...H6 x+1/2,+y,+z+1/2 3.7086 0.0005

H4 ...H6 -x+1/2,-y+1,+z+1/2 3.7086 0.0005

H4 ...C9 x,+y,+z+1 3.2479 0.0006

H4 ...C9 -x+1,-y+1,+z+1 3.2479 0.0006

H4 ...H9 x,+y,+z+1 2.7091 0.0004

H4 ...H9 -x+1,-y+1,+z+1 2.7091 0.0004

H4 ...C3 -x+1,-y+1,+z 2.0278 0.0003

H4 ...H3 -x+1,-y+1,+z 2.3310 0.0003

H4 ...C1 x,+y,+z+1 3.8747 0.0006

H4 ...C1 -x+1,-y+1,+z+1 3.8747 0.0006

H4 ...H11C x+1/2,+y,+z+1/2 3.7782 0.0005

H4 ...H11C -x+1/2,-y+1,+z+1/2 3.7782 0.0005

C7 ...O2 -x+1/2,-y+1,+z-1/2 3.5262 0.0005

C7 ...O2 -x+3/4,+y+1/4,+z-1/4 3.4383 0.0005

C7 ...O1 -x+3/4,+y+1/4,+z-1/4 3.9971 0.0007

C7 ...N3 -x+1/2,-y+1,+z-1/2 3.4868 0.0007

C7 ...N3 -x+1/2,-y+1,+z+1/2 3.4790 0.0007

C7 ...C2 -x+1/2,-y+1,+z-1/2 3.9422 0.0008

C7 ...C5 -x+1/2,-y+1,+z-1/2 3.5634 0.0007

C7 ...C5 -x+1/2,-y+1,+z+1/2 3.5647 0.0007

C7 ...C9 -x+1/2,-y+1,+z-1/2 3.8262 0.0006

C7 ...C9 -x+1/2,-y+1,+z+1/2 3.9149 0.0006

C7 ...H9 -x+1/2,-y+1,+z-1/2 3.9189 0.0006

C7 ...H9 -x+1/2,-y+1,+z+1/2 3.9971 0.0006

C7 ...C3 -x+1/2,-y+1,+z-1/2 3.8789 0.0008

C7 ...H3 -x+1/2,-y+1,+z-1/2 3.7481 0.0007

C7 ...C1 -x+1/2,-y+1,+z-1/2 3.9664 0.0007

C7 ...C1 -x+3/4,+y+1/4,+z-1/4 3.9730 0.0007

C7 ...C10 -x+1/2,-y+1,+z-1/2 3.7753 0.0007

C7 ...C10 -x+1/2,-y+1,+z+1/2 3.6778 0.0006

C7 ...H10B -x+1/2,-y+1,+z-1/2 3.1931 0.0005

C7 ...H10C -x+1/2,-y+1,+z+1/2 3.0445 0.0005

C7 ...C11 -x+1/2,-y+1,+z-1/2 3.9314 0.0006

C7 ...H11B -x+1/2,-y+1,+z+1/2 3.7089 0.0005

C7 ...H11C -x+1/2,-y+1,+z-1/2 3.4468 0.0005

H7 ...O2 -x+1/2,-y+1,+z-1/2 2.6589 0.0004

H7 ...O2 -x+3/4,+y+1/4,+z-1/4 3.3575 0.0005

H7 ...O1 -x+3/4,+y+1/4,+z-1/4 3.5963 0.0006

H7 ...N3 -x+1/2,-y+1,+z-1/2 3.6077 0.0007

H7 ...N3 -x+1/2,-y+1,+z+1/2 3.6752 0.0007

H7 ...C2 -x+1/2,-y+1,+z-1/2 3.4222 0.0006

H7 ...H2 x-1/4,-y+1/4+1,+z-1/4 3.9591 0.0005

H7 ...C5 -x+1/2,-y+1,+z-1/2 3.8508 0.0006

H7 ...C5 -x+1/2,-y+1,+z+1/2 3.9222 0.0006

H7 ...C9 -x+1/2,-y+1,+z-1/2 3.9435 0.0006

H7 ...H9 -x+1/2,-y+1,+z-1/2 3.8134 0.0006

H7 ...H9 -x+1/2,-y+1,+z+1/2 3.9632 0.0006

H7 ...C3 -x+1/2,-y+1,+z-1/2 3.3680 0.0006

H7 ...H3 -x+1/2,-y+1,+z-1/2 3.1140 0.0006

H7 ...C1 -x+1/2,-y+1,+z-1/2 3.2610 0.0005

H7 ...C1 -x+3/4,+y+1/4,+z-1/4 3.6384 0.0006

H7 ...C10 -x+1/2,-y+1,+z-1/2 3.5245 0.0007

H7 ...C10 -x+1/2,-y+1,+z+1/2 3.4987 0.0007

H7 ...H10A -x+1/2,-y+1,+z-1/2 3.8436 0.0006

H7 ...H10A -x+1/2,-y+1,+z+1/2 3.8294 0.0006

H7 ...H10B -x+1/2,-y+1,+z-1/2 2.7830 0.0005

H7 ...H10C -x+1/2,-y+1,+z+1/2 2.7093 0.0005

H7 ...H11A -x+1/4,+y+1/4,+z+1/4 3.4607 0.0004

H7 ...H11B -x+1/4,+y+1/4,+z+1/4 3.8983 0.0006

H7 ...H11C -x+1/2,-y+1,+z-1/2 3.8679 0.0006

C10 ...O2 x-1/4,-y+3/4,+z-3/4 3.6865 0.0005

C10 ...O1 x-1/4,-y+3/4,+z+1/4 3.6174 0.0005

C10 ...N2 -x+1/2,-y+1,+z-1/2 3.8566 0.0006

C10 ...H2 -x+1/2,-y+1,+z-1/2 3.7925 0.0006

C10 ...H2 -x+3/4,+y-1/4,+z+1/4 3.7731 0.0005

C10 ...H3 x,+y,+z-1 3.9964 0.0006

C10 ...H3 x-1/4,-y+3/4,+z-3/4 3.3223 0.0005

C10 ...C7 -x+1/2,-y+1,+z-1/2 3.6778 0.0006

C10 ...C7 -x+1/2,-y+1,+z+1/2 3.7753 0.0007

C10 ...H7 -x+1/2,-y+1,+z-1/2 3.4987 0.0007

C10 ...H7 -x+1/2,-y+1,+z+1/2 3.5245 0.0007

C10 ...C11 x+1/4,-y+3/4,+z-1/4 3.5729 0.0004

C10 ...H11A x+1/4,-y+3/4,+z-1/4 3.0501 0.0004

C10 ...H11B x+1/4,-y+3/4,+z-1/4 3.9119 0.0005

C10 ...H11C x+1/4,-y+3/4,+z-1/4 3.2811 0.0005

H10A ...O2 x-1/4,-y+3/4,+z-3/4 3.1790 0.0005

H10A ...O1 x-1/4,-y+3/4,+z+1/4 2.9709 0.0004

H10A ...C2 x-1/4,-y+3/4,+z-3/4 3.8424 0.0005

H10A ...H2 -x+1/2,-y+1,+z-1/2 3.7311 0.0006

H10A ...H2 -x+3/4,+y-1/4,+z+1/4 3.7326 0.0005

H10A ...H8 -x+3/4,+y-1/4,+z+1/4 3.4410 0.0004

H10A ...C3 x-1/4,-y+3/4,+z-3/4 3.1348 0.0005

H10A ...H3 x-1/4,-y+3/4,+z-3/4 2.3859 0.0004

H10A ...C1 x-1/4,-y+3/4,+z-3/4 3.7765 0.0006

H10A ...H7 -x+1/2,-y+1,+z-1/2 3.8294 0.0006

H10A ...H7 -x+1/2,-y+1,+z+1/2 3.8436 0.0006

H10A ...H10C x-1/4,-y+3/4,+z+1/4 3.9045 0.0007

H10A ...C11 x+1/4,-y+3/4,+z-1/4 3.3816 0.0005

H10A ...H11A x+1/4,-y+3/4,+z-1/4 3.1062 0.0005

H10A ...H11B x+1/4,-y+3/4,+z-1/4 3.6040 0.0004

H10A ...H11C x+1/4,-y+3/4,+z-1/4 2.9296 0.0004

H10B ...O1 x-1/4,-y+3/4,+z+1/4 3.4744 0.0004

H10B ...N2 -x+1/2,-y+1,+z+1/2 3.7511 0.0005

H10B ...N2 -x+3/4,+y-1/4,+z+1/4 3.7920 0.0005

H10B ...H2 -x+1/2,-y+1,+z+1/2 3.7906 0.0005

H10B ...H2 -x+3/4,+y-1/4,+z+1/4 3.0972 0.0004

H10B ...H8 -x+3/4,+y-1/4,+z+1/4 3.6846 0.0007

H10B ...C6 -x+1/2,-y+1,+z+1/2 3.8196 0.0005

H10B ...H6 -x+1/2,-y+1,+z+1/2 3.9103 0.0006

H10B ...H3 x-1/4,-y+3/4,+z-3/4 3.8832 0.0005

H10B ...C7 -x+1/2,-y+1,+z+1/2 3.1931 0.0005

H10B ...H7 -x+1/2,-y+1,+z+1/2 2.7830 0.0005

H10B ...C11 x+1/4,-y+3/4,+z-1/4 3.7386 0.0005

H10B ...H11A x+1/4,-y+3/4,+z-1/4 3.2193 0.0004

H10B ...H11C x+1/4,-y+3/4,+z-1/4 3.3510 0.0005

H10C ...O2 x-1/4,-y+3/4,+z-3/4 3.5850 0.0005

H10C ...N2 -x+1/2,-y+1,+z-1/2 3.4865 0.0005

H10C ...H2 -x+1/2,-y+1,+z-1/2 3.4751 0.0005

H10C ...H2 -x+3/4,+y-1/4,+z+1/4 3.9829 0.0005

H10C ...C6 -x+1/2,-y+1,+z-1/2 3.7309 0.0005

H10C ...H6 -x+1/2,-y+1,+z-1/2 3.8831 0.0006

H10C ...C3 x,+y,+z-1 3.8265 0.0005

H10C ...H3 x,+y,+z-1 3.1276 0.0005

H10C ...H3 x-1/4,-y+3/4,+z-3/4 3.6258 0.0006

H10C ...C7 -x+1/2,-y+1,+z-1/2 3.0445 0.0005

H10C ...H7 -x+1/2,-y+1,+z-1/2 2.7093 0.0005

H10C ...H10A x+1/4,-y+3/4,+z-1/4 3.9045 0.0007

H10C ...C11 x+1/4,-y+3/4,+z-1/4 3.0646 0.0004

H10C ...H11A x+1/4,-y+3/4,+z-1/4 2.3843 0.0003

H10C ...H11B x+1/4,-y+3/4,+z-1/4 3.3675 0.0005

H10C ...H11C x+1/4,-y+3/4,+z-1/4 3.0303 0.0005

C11 ...O2 x-1/4,-y+3/4,+z-3/4 3.4390 0.0005

C11 ...O1 x-1/4,-y+3/4,+z+1/4 3.9000 0.0005

C11 ...C2 x-1/2,+y,+z-1/2 3.7872 0.0006

C11 ...N2 -x+1/2,-y+1,+z-1/2 3.5133 0.0007

C11 ...N2 -x+1/2,-y+1,+z+1/2 3.4990 0.0007

C11 ...H2 -x+1/2,-y+1,+z-1/2 3.4469 0.0007

C11 ...H2 -x+1/2,-y+1,+z+1/2 3.5048 0.0007

C11 ...C8 -x+1/2,-y+1,+z-1/2 3.6853 0.0007

C11 ...C8 -x+1/2,-y+1,+z+1/2 3.7139 0.0007

C11 ...H8 -x+1/2,-y+1,+z-1/2 3.7356 0.0006

C11 ...H8 -x+1/2,-y+1,+z+1/2 3.8616 0.0007

C11 ...C3 x-1/2,+y,+z-1/2 3.7461 0.0007

C11 ...H3 x-1/2,+y,+z-1/2 3.8447 0.0007

C11 ...H3 x-1/4,-y+3/4,+z-3/4 3.6123 0.0007

C11 ...C7 -x+1/2,-y+1,+z+1/2 3.9314 0.0006

C11 ...C10 x-1/4,-y+3/4,+z+1/4 3.5729 0.0004

C11 ...H10A x-1/4,-y+3/4,+z+1/4 3.3816 0.0005

C11 ...H10B x-1/4,-y+3/4,+z+1/4 3.7386 0.0005

C11 ...H10C x-1/4,-y+3/4,+z+1/4 3.0646 0.0004

H11A ...O2 x-1/4,-y+3/4,+z-3/4 2.9445 0.0005

H11A ...O1 x-1/4,-y+3/4,+z+1/4 3.2518 0.0004

H11A ...N2 -x+1/2,-y+1,+z-1/2 3.7355 0.0006

H11A ...N2 -x+1/2,-y+1,+z+1/2 3.7578 0.0007

H11A ...H2 -x+1/2,-y+1,+z-1/2 3.4472 0.0007

H11A ...H2 -x+1/2,-y+1,+z+1/2 3.5430 0.0007

H11A ...C3 x-1/4,-y+3/4,+z-3/4 3.6208 0.0006

H11A ...H3 x-1/4,-y+3/4,+z-3/4 2.7110 0.0005

H11A ...H7 -x+1/4,+y-1/4,+z-1/4 3.4607 0.0004

H11A ...C10 x-1/4,-y+3/4,+z+1/4 3.0501 0.0004

H11A ...H10A x-1/4,-y+3/4,+z+1/4 3.1062 0.0005

H11A ...H10B x-1/4,-y+3/4,+z+1/4 3.2193 0.0004

H11A ...H10C x-1/4,-y+3/4,+z+1/4 2.3843 0.0003

H11B ...N1 x-1/2,+y,+z-1/2 3.5156 0.0010

H11B ...N1 -x+1/2,-y+1,+z-1/2 3.5156 0.0010

H11B ...O2 x-1/2,+y,+z-1/2 3.9539 0.0007

H11B ...O2 x-1/4,-y+3/4,+z-3/4 3.2140 0.0004

H11B ...O1 x-1/2,+y,+z-1/2 3.5595 0.0005

H11B ...C2 x-1/2,+y,+z-1/2 3.0922 0.0006

H11B ...N2 -x+1/2,-y+1,+z-1/2 2.9193 0.0005

H11B ...H2 -x+1/2,-y+1,+z-1/2 2.9133 0.0005

H11B ...C8 -x+1/2,-y+1,+z-1/2 2.8577 0.0005

H11B ...H8 -x+1/2,-y+1,+z-1/2 2.8128 0.0005

H11B ...C9 -x+1/2,-y+1,+z-1/2 3.6081 0.0005

H11B ...C3 x-1/2,+y,+z-1/2 3.3614 0.0005

H11B ...H3 x-1/2,+y,+z-1/2 3.6053 0.0006

H11B ...C1 x-1/2,+y,+z-1/2 3.3256 0.0006

H11B ...C4 x-1/2,+y,+z-1/2 3.9528 0.0005

H11B ...C4 -x+1/2,-y+1,+z-1/2 3.9528 0.0005

H11B ...C7 -x+1/2,-y+1,+z-1/2 3.7089 0.0005

H11B ...H7 -x+1/4,+y-1/4,+z-1/4 3.8983 0.0006

H11B ...C10 x-1/4,-y+3/4,+z+1/4 3.9119 0.0005

H11B ...H10A x-1/4,-y+3/4,+z+1/4 3.6040 0.0004

H11B ...H10C x-1/4,-y+3/4,+z+1/4 3.3675 0.0005

H11C ...O1 x-1/4,-y+3/4,+z+1/4 3.8831 0.0006

H11C ...C2 x-1/2,+y,+z-1/2 3.6262 0.0005

H11C ...N2 -x+1/2,-y+1,+z+1/2 2.7888 0.0005

H11C ...H2 -x+1/2,-y+1,+z+1/2 2.8497 0.0005

H11C ...C8 -x+1/2,-y+1,+z+1/2 2.8199 0.0005

H11C ...H8 -x+1/2,-y+1,+z+1/2 2.9088 0.0005

H11C ...C9 -x+1/2,-y+1,+z+1/2 3.5012 0.0005

H11C ...H9 -x+1/2,-y+1,+z+1/2 3.9489 0.0006

H11C ...C3 x-1/2,+y,+z-1/2 3.2464 0.0006

H11C ...H3 x-1/2,+y,+z-1/2 3.2931 0.0007

H11C ...C4 x-1/2,+y,+z-1/2 3.5530 0.0005

H11C ...C4 -x+1/2,-y+1,+z-1/2 3.5530 0.0005

H11C ...H4 x-1/2,+y,+z-1/2 3.7782 0.0005

H11C ...H4 -x+1/2,-y+1,+z-1/2 3.7782 0.0005

H11C ...C7 -x+1/2,-y+1,+z+1/2 3.4468 0.0005

H11C ...H7 -x+1/2,-y+1,+z+1/2 3.8679 0.0006

H11C ...C10 x-1/4,-y+3/4,+z+1/4 3.2811 0.0005

H11C ...H10A x-1/4,-y+3/4,+z+1/4 2.9296 0.0004

H11C ...H10B x-1/4,-y+3/4,+z+1/4 3.3510 0.0005

H11C ...H10C x-1/4,-y+3/4,+z+1/4 3.0303 0.0005

Number of contacts: 524

,for (L) S10. Possible hydrogen bonds

Donor-H Donor...Acceptor H...Acceptor Donor-H......Acceptor C8 -H8 C8 ...N1 ( 0) H8 ...N1 ( 0) C8 -H8 ...N1 ( 0) 0.930(.000) 3.520(.002) 2.978(.002) 118.62( 0.01) 1.080 2.909 116.03 (**) C9 -H9 C9 ...O1 ( 0) H9 ...O1 ( 0) C9 -H9 ...O1 ( 0) 0.930(.000) 3.645(.001) 2.734(.000) 166.60( 0.01) 1.080 2.588 165.83 (**) C3 -H3 C3 ...O2 ( 0) H3 ...O2 ( 0) C3 -H3 ...O2 ( 0) 0.930(.000) 2.774(.000) 2.493(.000) 97.58( 0.01) 1.080 2.478 94.15 (**) C10 -H10B C10 ...O2 ( 0) H10B ...O2 ( 0) C10 -H10B ...O2 ( 0) 0.960(.000) 3.552(.001) 2.620(.000) 163.55( 0.01) 1.080 2.506 162.77 (**) C10 -H10B C10 ...O1 ( 0) H10B ...O1 ( 0) C10 -H10B ...O1 ( 0) 0.960(.000) 3.513(.001) 2.859(.001) 126.17( 0.01) 1.080 2.790 124.19 (**) N2 -H2 N2 ...O1 ( 1) H2 ...O1 ( 1) N2 -H2 ...O1 ( 1) 0.860(.000) 3.597(.001) 2.882(.000) 141.74( 0.01) 1.030 2.751 139.55 (**) N2 -H2 N2 ...O2 ( 1) H2 ...O2 ( 1) N2 -H2 ...O2 ( 1) 0.860(.000) 2.620(.000) 1.795(.000) 160.05( 0.01) 1.030 1.636 158.01 (**) C8 -H8 C8 ...O1 ( 2) H8 ...O1 ( 2) C8 -H8 ...O1 ( 2) 0.930(.000) 3.289(.001) 2.371(.000) 169.19( 0.01) 1.080 2.224 168.47 (**) C7 -H7 C7 ...O2 ( 3) H7 ...O2 ( 3) C7 -H7 ...O2 ( 3) 0.930(.000) 3.526(.001) 2.659(.000) 155.46( 0.01) 1.080 2.523 154.04 (**) C11 -H11B C11 ...N2 ( 3) H11B ...N2 ( 3) C11 -H11B ...N2 ( 3) 0.960(.000) 3.513(.001) 2.919(.001) 121.15( 0.01) 1.080 2.859 119.09 (**) C10 -H10A C10 ...O1 ( 4) H10A ...O1 ( 4) C10 -H10A ...O1 ( 4) 0.960(.000) 3.617(.000) 2.971(.000) 125.81( 0.01) 1.080 2.902 123.89 (**) C11 -H11A C11 ...O2 ( 5) H11A ...O2 ( 5) C11 -H11A ...O2 ( 5) 0.960(.000) 3.439(.001) 2.945(.001) 113.29( 0.01) 1.080 2.899 111.11 (**) C11 -H11C C11 ...N2 ( 6) H11C ...N2 ( 6) C11 -H11C ...N2 ( 6) 0.960(.000) 3.499(.001) 2.789(.000) 131.44( 0.01) 1.080 2.711 129.54 (**)

C11 -H11A C11 ...O2 ( 5) H11A ...O2 ( 5) C11 -H11A ...O2 ( 5) 0.960(.000) 3.439(.001) 2.945(.001) 113.29( 0.01) 1.080 2.899 111.11 (**) C11 -H11C C11 ...N2 ( 6) H11C ...N2 ( 6) C11 -H11C ...N2 ( 6) 0.960(.000) 3.499(.001) 2.789(.000) 131.44( 0.01) 1.080 2.711 129.54 (**) Number of possible hydrogen bonds 13 (**) Values normalized following G.A.Jeffrey & L.Lewis, Carbohydr.Res. (1978).60,179; R.Taylor, O.Kennard, Acta Cryst.(1983).B39,133. Equivalent positions: ( 0) x,y,z ( 1) -x+3/4,+y+1/4,+z-1/4 ( 2) -x+1,-y+1,+z ( 3) -x+1/2,-y+1,+z-1/2 ( 4) x-1/4,-y+3/4,+z+1/4 ( 5) x-1/4,-y+3/4,+z-3/4 ( 6) -x+1/2,-y+1,+z+1/2

II) Crystal data and structural refinement for compound (1)

S11.Atomic coordinates, for (1)

Atom X/a Y/b Z/c

La1 0.93595( 0) 0.08878( 0) 0.81979( 0)

O1 1.09488( 0) 0.08133( 0) 0.98236( 0)

O3 0.88622( 0) 0.30750( 0) 0.70502( 0)

O7 0.85643( 0) 0.01137( 0) 0.63245( 0)

O5 0.78851( 0) 0.17408( 0) 0.99288( 0)

C13 0.64041( 0) 0.06137( 0) 0.70492( 0)

O8 0.70823( 0) -0.01004( 0) 0.50701( 0)

N2 0.68656( 0) 0.10091( 0) 0.80253( 0)

O9 1.10939( 0) 0.15247( 0) 0.62696( 0)

O10 1.11012( 0) -0.09093( 0) 0.78792( 0)

N1 1.05110( 0) 0.30687( 0) 0.86758( 0)

C8 0.66734( 0) 0.19302( 0) 0.99809( 0)

O2 1.18898( 0) 0.16296( 0) 1.12462( 0)

O11 1.00651( 0) 0.22571( 0) 0.40321( 0)

C1 1.14109( 0) 0.17520( 0) 1.02717( 0)

C6 1.02910( 0) 0.41967( 0) 0.80491( 0)

O4 0.91529( 0) 0.51573( 0) 0.64644( 0)

O6 0.60003( 0) 0.24950( 0) 1.07562( 0)

C19 0.55864( 0) 0.43023( 0) 0.34481( 0)

C14 0.74250( 0) 0.01686( 0) 0.60508( 0)

C7 0.93650( 0) 0.41401( 0) 0.71102( 0)

N3 0.75865( 0) 0.46662( 0) 0.47933( 0)

C15 0.61369( 0) 0.55242( 0) 0.34662( 0)

H15 0.58297( 0) 0.62331( 0) 0.30105( 0)

N4 0.45738( 0) 0.41512( 0) 0.28599( 0)

C4 1.17102( 0) 0.52807( 0) 0.91196( 0)

H4 1.21314( 0) 0.60188( 0) 0.92501( 0)

C10 0.47182( 0) 0.14254( 0) 0.89530( 0)

H10 0.41630( 0) 0.17043( 0) 0.96129( 0)

C12 0.50894( 0) 0.06009( 0) 0.69733( 0)

H12 0.47871( 0) 0.03333( 0) 0.62816( 0)

C18 0.61633( 0) 0.32737( 0) 0.41090( 0)

H18 0.58723( 0) 0.24417( 0) 0.40999( 0)

C9 0.60499( 0) 0.14303( 0) 0.89496( 0)

C16 0.71066( 0) 0.56730( 0) 0.41402( 0)

H16 0.74458( 0) 0.64859( 0) 0.41508( 0)

C2 1.12971( 0) 0.30434( 0) 0.95465( 0)

C17 0.71382( 0) 0.34897( 0) 0.47566( 0)

H17 0.75040( 0) 0.27989( 0) 0.51866( 0)

C3 1.19151( 0) 0.41299( 0) 0.97903( 0)

H3 1.24591( 0) 0.40804( 0) 1.03974( 0)

C11 0.42410( 0) 0.09953( 0) 0.79508( 0)

H11 0.33556( 0) 0.09717( 0) 0.79345( 0)

C5 1.08666( 0) 0.53253( 0) 0.82459( 0)

H5 1.06898( 0) 0.60975( 0) 0.78001( 0)

C21 0.39109( 0) 0.29191( 0) 0.29559( 0)

H21A 0.44296( 0) 0.23541( 0) 0.24604( 0)

H21B 0.30939( 0) 0.30424( 0) 0.26588( 0)

H21C 0.37734( 0) 0.25510( 0) 0.38117( 0)

C20 0.41259( 0) 0.51842( 0) 0.20348( 0)

H20A 0.33928( 0) 0.48968( 0) 0.17003( 0)

H20B 0.38833( 0) 0.58977( 0) 0.24935( 0)

H20C 0.48050( 0) 0.54419( 0) 0.13643( 0)

H3A 0.81659( 0) 0.48699( 0) 0.52649( 0)

H10A 1.15237( 0) -0.11757( 0) 0.84689( 0)

H10B 1.11758( 0) -0.13646( 0) 0.73548( 0)

H9A 1.16837( 0) 0.10519( 0) 0.59662( 0)

H9B 1.07291( 0) 0.18043( 0) 0.57560( 0)

H11A 1.06758( 0) 0.16197( 0) 0.38867( 0)

H11B 1.03837( 0) 0.29778( 0) 0.37546( 0)

S12. Orthogonal coordinates (Angstrom), for (1)

Orthogonalization matrix:

a b cosgamma c cosbeta 10.46730 0.08037 1.56849

0 b singamma -c sinbeta cosalpha* 0.00000 10.51369 1.20647

0 0 c sinbeta sinalpha* 0.00000 0.00000 10.71552

Atom X Y Z

La1 11.0898(0.0002) 1.9225(0.0001) 8.7845(0.0001)

O1 13.0078(0.0002) 2.0403(0.0001) 10.5265(0.0001)

O3 10.4069(0.0002) 4.0835(0.0001) 7.5547(0.0001)

O7 9.9574(0.0002) 0.8826(0.0001) 6.7770(0.0001)

O5 9.8249(0.0002) 3.0281(0.0001) 10.6392(0.0001)

C13 7.8140(0.0002) 1.4957(0.0001) 7.5536(0.0001)

O8 8.2077(0.0002) 0.5061(0.0001) 5.4329(0.0001)

N2 8.4533(0.0002) 2.0292(0.0001) 8.5995(0.0001)

O9 12.6080(0.0002) 2.3594(0.0001) 6.7182(0.0001)

O10 12.8485(0.0002) -0.0054(0.0001) 8.4430(0.0001)

N1 12.3876(0.0002) 4.2730(0.0001) 9.2966(0.0001)

C8 8.5663(0.0002) 3.2335(0.0001) 10.6951(0.0001)

O2 14.2225(0.0002) 3.0701(0.0001) 12.0509(0.0001)

O11 11.1860(0.0002) 2.8595(0.0001) 4.3206(0.0001)

C1 13.5693(0.0002) 3.0812(0.0001) 11.0067(0.0001)

C6 12.0681(0.0002) 5.3834(0.0001) 8.6250(0.0001)

O4 10.6360(0.0002) 6.2021(0.0001) 6.9269(0.0001)

O6 7.9878(0.0002) 3.9209(0.0001) 11.5258(0.0001)

C19 6.4229(0.0002) 4.9393(0.0001) 3.6948(0.0001)

C14 8.7224(0.0002) 0.9073(0.0001) 6.4837(0.0001)

C7 10.9511(0.0002) 5.2106(0.0001) 7.6189(0.0001)

N3 8.7303(0.0002) 5.4842(0.0001) 5.1363(0.0001)

C15 7.0117(0.0002) 6.2262(0.0001) 3.7142(0.0001)

H15 6.6244(0.0002) 6.9165(0.0001) 3.2259(0.0001)

N4 5.2695(0.0002) 4.7095(0.0001) 3.0645(0.0001)

C4 13.7303(0.0002) 6.6522(0.0001) 9.7721(0.0001)

H4 14.1975(0.0002) 7.4440(0.0001) 9.9120(0.0001)

C10 6.3544(0.0002) 2.5788(0.0001) 9.5936(0.0001)

H10 5.8790(0.0002) 2.9516(0.0001) 10.3007(0.0001)

C12 6.4258(0.0002) 1.4731(0.0001) 7.4723(0.0001)

H12 5.9987(0.0002) 1.1083(0.0001) 6.7311(0.0001)

C18 7.1221(0.0002) 3.9376(0.0001) 4.4030(0.0001)

H18 6.8094(0.0002) 3.0618(0.0001) 4.3933(0.0001)

C9 7.7478(0.0002) 2.5835(0.0001) 9.5900(0.0001)

C16 8.1337(0.0002) 6.4639(0.0001) 4.4364(0.0001)

H16 8.4969(0.0002) 7.3199(0.0001) 4.4478(0.0001)

C2 13.3468(0.0002) 4.3515(0.0001) 10.2296(0.0001)

C17 8.2459(0.0002) 4.2428(0.0001) 5.0969(0.0001)

H17 8.6907(0.0002) 3.5684(0.0001) 5.5577(0.0001)

C3 14.0407(0.0002) 5.5232(0.0001) 10.4908(0.0001)

H3 14.7049(0.0002) 5.5444(0.0001) 11.1414(0.0001)

C11 5.6943(0.0002) 2.0057(0.0001) 8.5197(0.0001)

H11 4.7647(0.0002) 1.9789(0.0001) 8.5022(0.0001)

C5 12.7106(0.0002) 6.5937(0.0001) 8.8359(0.0001)

H5 12.4618(0.0002) 7.3518(0.0001) 8.3582(0.0001)

C21 4.5807(0.0002) 3.4257(0.0001) 3.1674(0.0001)

H21A 5.0414(0.0002) 2.7719(0.0001) 2.6364(0.0001)

H21B 3.6800(0.0002) 3.5195(0.0001) 2.8490(0.0001)

H21C 4.5681(0.0002) 3.1419(0.0001) 4.0844(0.0001)

C20 4.6795(0.0002) 5.6960(0.0001) 2.1804(0.0001)

H20A 3.8574(0.0002) 5.3535(0.0001) 1.8220(0.0001)

H20B 4.5033(0.0002) 6.5015(0.0001) 2.6719(0.0001)

H20C 5.2873(0.0002) 5.8860(0.0001) 1.4619(0.0001)

H3A 9.4124(0.0002) 5.7553(0.0001) 5.6416(0.0001)

H10A 13.3811(0.0002) -0.2143(0.0001) 9.0749(0.0001)

H10B 12.8407(0.0002) -0.5474(0.0001) 7.8811(0.0001)

H9A 13.1739(0.0002) 1.8257(0.0001) 6.3931(0.0001)

H9B 12.1478(0.0002) 2.5914(0.0001) 6.1679(0.0001)

H11A 11.7973(0.0002) 2.1718(0.0001) 4.1648(0.0001)

H11B 11.4818(0.0002) 3.5837(0.0001) 4.0232(0.0001)

S13. Displacement parameters, U(I,J)x10**4

exp(-2*pi**2(U11*h**2*(a*)**2+...+2*U12*h*k*(a*)*(b*)+...)), for (1)

Atom U11 U22 U33 U23 U13 U12

La1 192( 0) 212( 0) 242( 0) -65( 0) -76( 0) 10( 0)

O1 311( 0) 221( 0) 387( 0) -40( 0) -149( 0) -35( 0)

O3 340( 0) 277( 0) 398( 0) -37( 0) -175( 0) -19( 0)

O7 249( 0) 443( 0) 330( 0) -145( 0) -75( 0) 10( 0)

O5 284( 0) 362( 0) 315( 0) -129( 0) -90( 0) 53( 0)

C13 258( 0) 261( 0) 306( 0) -43( 0) -89( 0) 0( 0)

O8 405( 0) 788( 0) 412( 0) -322( 0) -200( 0) 97( 0)

N2 233( 0) 216( 0) 293( 0) -38( 0) -60( 0) 0( 0)

O9 336( 0) 419( 0) 326( 0) -46( 0) -37( 0) 22( 0)

O10 466( 0) 458( 0) 386( 0) -154( 0) -152( 0) 165( 0)

N1 217( 0) 240( 0) 246( 0) -58( 0) -58( 0) 9( 0)

C8 286( 0) 315( 0) 325( 0) -113( 0) -3( 0) -22( 0)

O2 501( 0) 398( 0) 441( 0) 1( 0) -306( 0) -43( 0)

O11 662( 0) 417( 0) 578( 0) -16( 0) -100( 0) 117( 0)

C1 207( 0) 278( 0) 317( 0) -26( 0) -86( 0) -19( 0)

C6 257( 0) 241( 0) 262( 0) -49( 0) -51( 0) -2( 0)

O4 586( 0) 305( 0) 547( 0) 82( 0) -330( 0) -65( 0)

O6 349( 0) 999( 0) 663( 0) -557( 0) 35( 0) 22( 0)

C19 291( 0) 389( 0) 271( 0) -70( 0) -37( 0) -4( 0)

C14 301( 0) 329( 0) 296( 0) -72( 0) -94( 0) 10( 0)

C7 281( 0) 284( 0) 282( 0) -17( 0) -88( 0) 18( 0)

N3 365( 0) 601( 0) 392( 0) -48( 0) -159( 0) -51( 0)

C15 360( 0) 362( 0) 366( 0) -18( 0) -78( 0) 2( 0)

H15 *****( 0)

N4 351( 0) 495( 0) 452( 0) -138( 0) -128( 0) -41( 0)

C4 550( 0) 279( 0) 443( 0) -41( 0) -195( 0) -130( 0)

H4 *****( 0)

C10 216( 0) 440( 0) 520( 0) -139( 0) 4( 0) 1( 0)

H10 *****( 0)

C12 285( 0) 423( 0) 439( 0) -69( 0) -156( 0) -3( 0)

H12 *****( 0)

C18 431( 0) 331( 0) 530( 0) 4( 0) -90( 0) -37( 0)

H18 *****( 0)

C9 235( 0) 238( 0) 333( 0) -62( 0) -35( 0) -11( 0)

C16 381( 0) 439( 0) 412( 0) -101( 0) -64( 0) -66( 0)

H16 *****( 0)

C2 248( 0) 246( 0) 277( 0) -59( 0) -73( 0) -15( 0)

C17 452( 0) 552( 0) 428( 0) 93( 0) -137( 0) 60( 0)

H17 *****( 0)

C3 442( 0) 329( 0) 392( 0) -58( 0) -207( 0) -81( 0)

H3 *****( 0)

C11 204( 0) 511( 0) 584( 0) -114( 0) -94( 0) -11( 0)

H11 *****( 0)

C5 432( 0) 225( 0) 372( 0) -18( 0) -99( 0) -33( 0)

H5 *****( 0)

C21 448( 0) 708( 0) 561( 0) -240( 0) -10( 0) -212( 0)

H21A *****( 0)

H21B *****( 0)

H21C *****( 0)

C20 588( 0) 898( 0) 759( 0) 24( 0) -434( 0) -21( 0)

H20A *****( 0)

H20B *****( 0)

H20C *****( 0)

H3A 646( 0)

H10A 908( 0)

H10B 793( 0)

H9A 480( 0)

H9B 415( 0)

H11A 1678( 0)

H11B 1122( 0)

S14. Principal axes of the thermal ellipsoids, Uequiv. (x10**4 A**2) and

Bequiv.(A**2), for (1)

Atom R1 R2 R3 Uequiv. Bequiv. Rmax/Rmin

La1 278( 0) 196( 0) 150( 0) 208( 0) 1.64(0.00) 1.85

O1 446( 0) 263( 0) 179( 0) 296( 0) 2.34(0.00) 2.48

O3 483( 0) 284( 0) 212( 0) 326( 0) 2.58(0.00) 2.27

O7 493( 0) 279( 0) 217( 0) 330( 0) 2.60(0.00) 2.27

O5 441( 0) 260( 0) 226( 0) 309( 0) 2.44(0.00) 1.95

C13 330( 0) 262( 0) 216( 0) 269( 0) 2.13(0.00) 1.53

O8 913( 0) 409( 0) 185( 0) 502( 0) 3.96(0.00) 4.94

N2 297( 0) 226( 0) 209( 0) 244( 0) 1.93(0.00) 1.42

O9 423( 0) 343( 0) 318( 0) 361( 0) 2.85(0.00) 1.33

O10 656( 0) 313( 0) 292( 0) 420( 0) 3.32(0.00) 2.25

N1 276( 0) 221( 0) 192( 0) 229( 0) 1.81(0.00) 1.44

C8 415( 0) 273( 0) 233( 0) 307( 0) 2.42(0.00) 1.78

O2 704( 0) 386( 0) 189( 0) 427( 0) 3.37(0.00) 3.72

O11 709( 0) 590( 0) 364( 0) 555( 0) 4.38(0.00) 1.95

C1 334( 0) 279( 0) 176( 0) 263( 0) 2.08(0.00) 1.90

C6 276( 0) 257( 0) 219( 0) 250( 0) 1.98(0.00) 1.26

O4 834( 0) 317( 0) 241( 0) 464( 0) 3.66(0.00) 3.45

O6 1291( 0) 411( 0) 235( 0) 646( 0) 5.10(0.00) 5.49

C19 396( 0) 290( 0) 258( 0) 315( 0) 2.48(0.00) 1.53

C14 363( 0) 312( 0) 228( 0) 301( 0) 2.38(0.00) 1.59

C7 324( 0) 293( 0) 220( 0) 279( 0) 2.20(0.00) 1.47

N3 620( 0) 462( 0) 246( 0) 443( 0) 3.49(0.00) 2.52

C15 398( 0) 360( 0) 326( 0) 362( 0) 2.86(0.00) 1.22

N4 553( 0) 447( 0) 258( 0) 419( 0) 3.31(0.00) 2.14

C4 657( 0) 383( 0) 193( 0) 411( 0) 3.25(0.00) 3.41

C10 581( 0) 381( 0) 211( 0) 391( 0) 3.09(0.00) 2.75

C12 480( 0) 419( 0) 212( 0) 370( 0) 2.93(0.00) 2.27

C18 554( 0) 428( 0) 315( 0) 432( 0) 3.41(0.00) 1.76

C9 341( 0) 244( 0) 215( 0) 267( 0) 2.10(0.00) 1.58

C16 505( 0) 406( 0) 306( 0) 406( 0) 3.20(0.00) 1.65

C2 299( 0) 264( 0) 191( 0) 251( 0) 1.98(0.00) 1.57

C17 672( 0) 496( 0) 278( 0) 482( 0) 3.80(0.00) 2.42

C3 566( 0) 362( 0) 186( 0) 371( 0) 2.93(0.00) 3.05

C11 606( 0) 479( 0) 190( 0) 425( 0) 3.36(0.00) 3.19

C5 456( 0) 345( 0) 219( 0) 340( 0) 2.68(0.00) 2.08

C21 923( 0) 471( 0) 299( 0) 564( 0) 4.46(0.00) 3.09

C20 1072( 0) 831( 0) 269( 0) 724( 0) 5.72(0.00) 3.99

S15. Bond distances (Angstrom), for (1)

uncorrected lower upper riding non-correlated

distance bound bound motion motion

La1 - O1 2.5937( 4) 2.5940 2.6364 2.5974 2.6152

La1 - O3 2.5786( 4) 2.5794 2.6199 2.5844 2.5997

La1 - O7 2.5286( 4) 2.5293 2.5758 2.5345 2.5526

La1 - O5 2.5025( 3) 2.5032 2.5442 2.5078 2.5237

La1 - N2 2.6452( 5) 2.6452 2.6814 2.6462 2.6633

La1 - O9 2.6010( 4) 2.6024 2.6422 2.6086 2.6223

La1 - O10 2.6318( 4) 2.6338 2.6827 2.6419 2.6582

La1 - N1 2.7335( 4) 2.7335 2.7672 2.7340 2.7503

O1 - C1 1.2765( 2) 1.2769 1.3737 1.2824 1.3253

O3 - C7 1.2532( 2) 1.2538 1.3543 1.2607 1.3040

O7 - C14 1.2696( 2) 1.2698 1.3793 1.2742 1.3246

O5 - C8 1.2765( 3) 1.2765 1.3767 1.2782 1.3266

C13 - N2 1.3369( 2) 1.3370 1.4156 1.3399 1.3763

C13 - C14 1.5219( 2) 1.5220 1.5924 1.5248 1.5572

C13 - C12 1.3907( 3) 1.3918 1.4930 1.4014 1.4424

O8 - C14 1.2370( 2) 1.2414 1.3925 1.2631 1.3170

N2 - C9 1.3364( 2) 1.3365 1.4102 1.3390 1.3733

O9 - H9A 0.8431( 1)

O9 - H9B 0.7540( 1)

O10 - H10A 0.8524( 1)

O10 - H10B 0.7807( 1)

N1 - C6 1.3364( 2) 1.3364 1.4054 1.3385 1.3709

N1 - C2 1.3404( 2) 1.3405 1.4166 1.3422 1.3785

C8 - O6 1.2236( 2) 1.2329 1.4085 1.2652 1.3207

C8 - C9 1.5210( 2) 1.5212 1.5973 1.5246 1.5592

O2 - C1 1.2317( 2) 1.2352 1.3585 1.2528 1.2969

O11 - H11A 0.9332( 1)

O11 - H11B 0.8369( 1)

C1 - C2 1.5056( 2) 1.5056 1.5713 1.5066 1.5384

C6 - C7 1.5132( 2) 1.5133 1.5869 1.5163 1.5501

C6 - C5 1.3864( 2) 1.3873 1.4796 1.3955 1.4334

O4 - C7 1.2495( 2) 1.2533 1.3842 1.2720 1.3188

C19 - C15 1.4153( 2) 1.4156 1.5075 1.4200 1.4615

C19 - N4 1.3343( 2) 1.3355 1.4565 1.3463 1.3960

C19 - C18 1.4121( 2) 1.4134 1.5162 1.4240 1.4648

N3 - C16 1.3437( 2) 1.3439 1.4589 1.3484 1.4014

N3 - C17 1.3331( 2) 1.3331 1.4557 1.3338 1.3944

N3 - H3A 0.8911( 1)

C15 - H15 0.9301( 1)

C15 - C16 1.3553( 2) 1.3555 1.4741 1.3597 1.4148

N4 - C21 1.4605( 2) 1.4618 1.6032 1.4741 1.5325

N4 - C20 1.4502( 2) 1.4559 1.6062 1.4801 1.5310

C4 - H4 0.9299( 1)

C4 - C3 1.3739( 2) 1.3741 1.4924 1.3786 1.4332

C4 - C5 1.3855( 2) 1.3861 1.4978 1.3937 1.4419

C10 - H10 0.9301( 1)

C10 - C9 1.3934( 3) 1.3952 1.4997 1.4070 1.4474

C10 - C11 1.3847( 2) 1.3849 1.4984 1.3888 1.4416

C12 - H12 0.9300( 1)

C12 - C11 1.3842( 2) 1.3845 1.4908 1.3903 1.4376

C18 - H18 0.9300( 2)

C18 - C17 1.3556( 2) 1.3558 1.4933 1.3612 1.4246

C16 - H16 0.9299( 2)

C2 - C3 1.3866( 2) 1.3881 1.4891 1.3989 1.4386

C17 - H17 0.9300( 1)

C3 - H3 0.9300( 1)

C11 - H11 0.9301( 2)

C5 - H5 0.9299( 1)

C21 - H21A 0.9600( 1)

C21 - H21B 0.9600( 2)

C21 - H21C 0.9600( 2)

C20 - H20A 0.9601( 1)

C20 - H20B 0.9599( 1)

C20 - H20C 0.9600( 1)

Number of bond distances: 64

S16. Bond angles (deg), for (1)

Angle s.u.

O1 - La1 - O3 118.56 0.01

O1 - La1 - O7 152.02 0.01

O1 - La1 - O5 81.72 0.01

O1 - La1 - N2 141.46 0.01

O1 - La1 - O9 95.41 0.01

O1 - La1 - O10 68.05 0.01

O1 - La1 - N1 58.94 0.01

O3 - La1 - O7 81.22 0.01

O3 - La1 - O5 81.33 0.01

O3 - La1 - N2 70.66 0.01

O3 - La1 - O9 68.59 0.01

O3 - La1 - O10 136.81 0.01

O3 - La1 - N1 59.63 0.01

O7 - La1 - O5 122.94 0.01

O7 - La1 - N2 60.97 0.01

O7 - La1 - O9 72.53 0.01

O7 - La1 - O10 83.97 0.01

O7 - La1 - N1 135.64 0.01

O5 - La1 - N2 61.98 0.01

O5 - La1 - O9 144.06 0.01

O5 - La1 - O10 139.25 0.01

O5 - La1 - N1 73.81 0.01

N2 - La1 - O9 121.29 0.01

N2 - La1 - O10 133.36 0.01

N2 - La1 - N1 116.85 0.01

O9 - La1 - O10 68.28 0.01

O9 - La1 - N1 74.17 0.01

O10 - La1 - N1 109.69 0.01

La1 - O1 - C1 127.95 0.01

La1 - O3 - C7 127.89 0.01

La1 - O7 - C14 127.67 0.01

La1 - O5 - C8 127.01 0.01

N2 - C13 - C14 114.76 0.01

N2 - C13 - C12 121.98 0.02

C14 - C13 - C12 123.26 0.01

La1 - N2 - C13 121.02 0.01

La1 - N2 - C9 119.41 0.01

C13 - N2 - C9 119.53 0.01

La1 - O9 - H9A 126.28 0.02

La1 - O9 - H9B 105.98 0.02

H9A - O9 - H9B 108.85 0.02

La1 - O10 - H10A 120.06 0.02

La1 - O10 - H10B 126.53 0.02

H10A - O10 - H10B 111.69 0.02

La1 - N1 - C6 120.45 0.01

La1 - N1 - C2 121.36 0.01

C6 - N1 - C2 118.18 0.01

O5 - C8 - O6 125.89 0.02

O5 - C8 - C9 115.47 0.01

O6 - C8 - C9 118.62 0.01

H11A - O11 - H11B 110.30 0.02

O1 - C1 - O2 123.01 0.02

O1 - C1 - C2 115.40 0.01

O2 - C1 - C2 121.57 0.01

N1 - C6 - C7 114.56 0.01

N1 - C6 - C5 122.56 0.01

C7 - C6 - C5 122.88 0.01

C15 - C19 - N4 121.52 0.01

C15 - C19 - C18 115.60 0.01

N4 - C19 - C18 122.87 0.01

O7 - C14 - C13 115.20 0.01

O7 - C14 - O8 126.49 0.02

C13 - C14 - O8 118.31 0.01

O3 - C7 - C6 117.22 0.01

O3 - C7 - O4 125.15 0.01

C6 - C7 - O4 117.63 0.01

C16 - N3 - C17 120.14 0.01

C16 - N3 - H3A 114.42 0.02

C17 - N3 - H3A 125.32 0.02

C19 - C15 - H15 119.63 0.01

C19 - C15 - C16 120.75 0.01

H15 - C15 - C16 119.62 0.02

C19 - N4 - C21 121.72 0.01

C19 - N4 - C20 121.50 0.01

C21 - N4 - C20 116.68 0.01

H4 - C4 - C3 120.49 0.01

H4 - C4 - C5 120.49 0.02

C3 - C4 - C5 119.02 0.01

H10 - C10 - C9 120.78 0.02

H10 - C10 - C11 120.79 0.02

C9 - C10 - C11 118.43 0.01

C13 - C12 - H12 120.76 0.02

C13 - C12 - C11 118.49 0.02

H12 - C12 - C11 120.75 0.02

C19 - C18 - H18 119.75 0.01

C19 - C18 - C17 120.50 0.01

H18 - C18 - C17 119.75 0.02

N2 - C9 - C8 115.58 0.01

N2 - C9 - C10 121.90 0.02

C8 - C9 - C10 122.52 0.01

N3 - C16 - C15 121.14 0.01

N3 - C16 - H16 119.43 0.02

C15 - C16 - H16 119.43 0.02

N1 - C2 - C1 114.56 0.01

N1 - C2 - C3 122.59 0.01

C1 - C2 - C3 122.80 0.01

N3 - C17 - C18 121.74 0.01

N3 - C17 - H17 119.13 0.02

C18 - C17 - H17 119.13 0.02

C4 - C3 - C2 118.87 0.01

C4 - C3 - H3 120.57 0.02

C2 - C3 - H3 120.56 0.02

C10 - C11 - C12 119.61 0.01

C10 - C11 - H11 120.19 0.02

C12 - C11 - H11 120.19 0.02

C6 - C5 - C4 118.73 0.01

C6 - C5 - H5 120.64 0.01

C4 - C5 - H5 120.63 0.02

N4 - C21 - H21A 109.48 0.01

N4 - C21 - H21B 109.47 0.02

N4 - C21 - H21C 109.47 0.01

H21A - C21 - H21B 109.48 0.02

H21A - C21 - H21C 109.47 0.02

H21B - C21 - H21C 109.47 0.02

N4 - C20 - H20A 109.47 0.02

N4 - C20 - H20B 109.47 0.01

N4 - C20 - H20C 109.48 0.02

H20A - C20 - H20B 109.47 0.02

H20A - C20 - H20C 109.47 0.02

H20B - C20 - H20C 109.47 0.02

Number of angles: 120

S17. Torsion angles (deg), for (1)

Angle s.u.

O3 -La1 -O1 -C1 10.23 0.02

O7 -La1 -O1 -C1 141.10 0.02

O5 -La1 -O1 -C1 -65.13 0.01

N2 -La1 -O1 -C1 -84.26 0.02

O9 -La1 -O1 -C1 78.77 0.02

O10 -La1 -O1 -C1 142.73 0.02

N1 -La1 -O1 -C1 10.91 0.01

O1 -La1 -O3 -C7 5.32 0.02

O7 -La1 -O3 -C7 -153.64 0.01

O5 -La1 -O3 -C7 80.91 0.02

N2 -La1 -O3 -C7 144.15 0.02

O9 -La1 -O3 -C7 -79.05 0.01

O10 -La1 -O3 -C7 -82.28 0.02

N1 -La1 -O3 -C7 4.65 0.01

O1 -La1 -O7 -C14 154.06 0.02

O3 -La1 -O7 -C14 -68.17 0.01

O5 -La1 -O7 -C14 5.47 0.02

N2 -La1 -O7 -C14 4.52 0.01

O9 -La1 -O7 -C14 -138.38 0.02

O10 -La1 -O7 -C14 152.53 0.01

N1 -La1 -O7 -C14 -95.34 0.02

O1 -La1 -O5 -C8 -170.39 0.01

O3 -La1 -O5 -C8 68.88 0.01

O7 -La1 -O5 -C8 -4.70 0.02

N2 -La1 -O5 -C8 -3.76 0.01

O9 -La1 -O5 -C8 101.81 0.02

O10 -La1 -O5 -C8 -128.78 0.02

N1 -La1 -O5 -C8 129.65 0.01

O1 -La1 -N2 -C13 -157.75 0.01

O1 -La1 -N2 -C9 19.89 0.02

O3 -La1 -N2 -C13 90.37 0.01

O3 -La1 -N2 -C9 -92.00 0.01

O7 -La1 -N2 -C13 -0.19 0.01

O7 -La1 -N2 -C9 177.44 0.01

O5 -La1 -N2 -C13 -179.29 0.01

O5 -La1 -N2 -C9 -1.66 0.01

O9 -La1 -N2 -C13 42.14 0.02

O9 -La1 -N2 -C9 -140.23 0.01

O10 -La1 -N2 -C13 -46.62 0.02

O10 -La1 -N2 -C9 131.01 0.01

N1 -La1 -N2 -C13 129.27 0.01

N1 -La1 -N2 -C9 -53.09 0.01

O1 -La1 -O9 -H9A 70.76 0.02

O1 -La1 -O9 -H9B -160.41 0.02

O3 -La1 -O9 -H9A -170.64 0.02

O3 -La1 -O9 -H9B -41.80 0.02

O7 -La1 -O9 -H9A -83.42 0.02

O7 -La1 -O9 -H9B 45.42 0.02

O5 -La1 -O9 -H9A 154.10 0.02

O5 -La1 -O9 -H9B -77.06 0.02

N2 -La1 -O9 -H9A -121.54 0.02

N2 -La1 -O9 -H9B 7.30 0.02

O10 -La1 -O9 -H9A 6.98 0.02

O10 -La1 -O9 -H9B 135.81 0.02

N1 -La1 -O9 -H9A 126.31 0.02

N1 -La1 -O9 -H9B -104.85 0.02

O1 -La1 -O10 -H10A 18.44 0.02

O1 -La1 -O10 -H10B -177.79 0.02

O3 -La1 -O10 -H10A 127.34 0.02

O3 -La1 -O10 -H10B -68.89 0.02

O7 -La1 -O10 -H10A -162.34 0.02

O7 -La1 -O10 -H10B 1.44 0.02

O5 -La1 -O10 -H10A -26.68 0.02

O5 -La1 -O10 -H10B 137.09 0.02

N2 -La1 -O10 -H10A -122.77 0.02

N2 -La1 -O10 -H10B 41.00 0.03

O9 -La1 -O10 -H10A 124.10 0.02

O9 -La1 -O10 -H10B -72.13 0.02

N1 -La1 -O10 -H10A 61.12 0.02

N1 -La1 -O10 -H10B -135.11 0.02

O1 -La1 -N1 -C6 178.23 0.01

O1 -La1 -N1 -C2 -2.42 0.01

O3 -La1 -N1 -C6 -2.46 0.01

O3 -La1 -N1 -C2 176.89 0.01

O7 -La1 -N1 -C6 29.07 0.02

O7 -La1 -N1 -C2 -151.58 0.01

O5 -La1 -N1 -C6 -91.79 0.01

O5 -La1 -N1 -C2 87.56 0.01

N2 -La1 -N1 -C6 -45.84 0.01

N2 -La1 -N1 -C2 133.51 0.01

O9 -La1 -N1 -C6 71.66 0.01

O9 -La1 -N1 -C2 -109.00 0.01

O10 -La1 -N1 -C6 130.99 0.01

O10 -La1 -N1 -C2 -49.66 0.01

La1 -O1 -C1 -O2 161.23 0.01

La1 -O1 -C1 -C2 -16.97 0.02

La1 -O3 -C7 -C6 -6.06 0.02

La1 -O3 -C7 -O4 174.58 0.01

La1 -O7 -C14 -C13 -7.60 0.02

La1 -O7 -C14 -O8 172.38 0.01

La1 -O5 -C8 -O6 -170.18 0.01

La1 -O5 -C8 -C9 7.91 0.02

C14 -C13 -N2 -La1 -2.95 0.02

C14 -C13 -N2 -C9 179.42 0.01

C12 -C13 -N2 -La1 176.29 0.01

C12 -C13 -N2 -C9 -1.34 0.02

N2 -C13 -C14 -O7 6.43 0.02

N2 -C13 -C14 -O8 -173.55 0.01

C12 -C13 -C14 -O7 -172.80 0.01

C12 -C13 -C14 -O8 7.23 0.02

N2 -C13 -C12 -H12 179.13 0.02

N2 -C13 -C12 -C11 -0.88 0.02

C14 -C13 -C12 -H12 -1.69 0.03

C14 -C13 -C12 -C11 178.29 0.01

La1 -N2 -C9 -C8 5.71 0.02

La1 -N2 -C9 -C10 -175.15 0.01

C13 -N2 -C9 -C8 -176.62 0.01

C13 -N2 -C9 -C10 2.52 0.02

La1 -N1 -C6 -C7 0.93 0.02

La1 -N1 -C6 -C5 -179.06 0.01

C2 -N1 -C6 -C7 -178.43 0.01

C2 -N1 -C6 -C5 1.57 0.02

La1 -N1 -C2 -C1 -3.75 0.02

La1 -N1 -C2 -C3 178.62 0.01

C6 -N1 -C2 -C1 175.61 0.01

C6 -N1 -C2 -C3 -2.02 0.02

O5 -C8 -C9 -N2 -8.57 0.02

O5 -C8 -C9 -C10 172.29 0.01

O6 -C8 -C9 -N2 169.67 0.02

O6 -C8 -C9 -C10 -9.46 0.02

O1 -C1 -C2 -N1 12.37 0.02

O1 -C1 -C2 -C3 -170.00 0.01

O2 -C1 -C2 -N1 -165.86 0.02

O2 -C1 -C2 -C3 11.77 0.02

N1 -C6 -C7 -O3 2.93 0.02

N1 -C6 -C7 -O4 -177.67 0.01

C5 -C6 -C7 -O3 -177.08 0.02

C5 -C6 -C7 -O4 2.33 0.02

N1 -C6 -C5 -C4 0.49 0.02

N1 -C6 -C5 -H5 -179.50 0.02

C7 -C6 -C5 -C4 -179.50 0.01

C7 -C6 -C5 -H5 0.51 0.03

N4 -C19 -C15 -H15 -4.65 0.03

N4 -C19 -C15 -C16 175.35 0.01

C18 -C19 -C15 -H15 176.52 0.02

C18 -C19 -C15 -C16 -3.48 0.02

C15 -C19 -N4 -C21 -172.92 0.01

C15 -C19 -N4 -C20 10.79 0.02

C18 -C19 -N4 -C21 5.82 0.02

C18 -C19 -N4 -C20 -170.47 0.01

C15 -C19 -C18 -H18 -176.97 0.02

C15 -C19 -C18 -C17 3.02 0.02

N4 -C19 -C18 -H18 4.21 0.03

N4 -C19 -C18 -C17 -175.79 0.01

C17 -N3 -C16 -C15 2.08 0.02

C17 -N3 -C16 -H16 -177.92 0.02

H3A -N3 -C16 -C15 -174.23 0.02

H3A -N3 -C16 -H16 5.77 0.03

C16 -N3 -C17 -C18 -2.56 0.02

C16 -N3 -C17 -H17 177.43 0.02

H3A -N3 -C17 -C18 173.32 0.02

H3A -N3 -C17 -H17 -6.68 0.03

C19 -C15 -C16 -N3 1.05 0.02

C19 -C15 -C16 -H16 -178.96 0.02

H15 -C15 -C16 -N3 -178.96 0.02

H15 -C15 -C16 -H16 1.04 0.03

C19 -N4 -C21 -H21A -74.71 0.02

C19 -N4 -C21 -H21B 165.29 0.02

C19 -N4 -C21 -H21C 45.30 0.02

C20 -N4 -C21 -H21A 101.75 0.02

C20 -N4 -C21 -H21B -18.25 0.02

C20 -N4 -C21 -H21C -138.24 0.02

C19 -N4 -C20 -H20A 180.00 0.02

C19 -N4 -C20 -H20B -60.01 0.02

C19 -N4 -C20 -H20C 60.00 0.02

C21 -N4 -C20 -H20A 3.53 0.02

C21 -N4 -C20 -H20B 123.52 0.02

C21 -N4 -C20 -H20C -116.47 0.02

H4 -C4 -C3 -C2 -178.27 0.02

H4 -C4 -C3 -H3 1.72 0.03

C5 -C4 -C3 -C2 1.73 0.02

C5 -C4 -C3 -H3 -178.28 0.02

H4 -C4 -C5 -C6 177.86 0.02

H4 -C4 -C5 -H5 -2.15 0.03

C3 -C4 -C5 -C6 -2.15 0.02

C3 -C4 -C5 -H5 177.85 0.02

H10 -C10 -C9 -N2 178.56 0.02

H10 -C10 -C9 -C8 -2.36 0.03

C11 -C10 -C9 -N2 -1.43 0.02

C11 -C10 -C9 -C8 177.65 0.01

H10 -C10 -C11 -C12 179.18 0.02

H10 -C10 -C11 -H11 -0.81 0.03

C9 -C10 -C11 -C12 -0.83 0.02

C9 -C10 -C11 -H11 179.18 0.02

C13 -C12 -C11 -C10 1.93 0.02

C13 -C12 -C11 -H11 -178.08 0.02

H12 -C12 -C11 -C10 -178.08 0.02

H12 -C12 -C11 -H11 1.91 0.03

C19 -C18 -C17 -N3 -0.10 0.02

C19 -C18 -C17 -H17 179.90 0.02

H18 -C18 -C17 -N3 179.90 0.02

H18 -C18 -C17 -H17 -0.10 0.03

N1 -C2 -C3 -C4 0.38 0.02

N1 -C2 -C3 -H3 -179.62 0.02

C1 -C2 -C3 -C4 -177.07 0.01

C1 -C2 -C3 -H3 2.94 0.03

Number of torsion angles: 196

S18. Interatomic contacts less than 4.00 Angstrom, involving atoms of the original set, for (1)

uncorrected lower upper riding non-correlated

distance bound bound motion motion

La1 ...C13 3.5254( 6) 3.5255 3.5553 3.5271 3.5404

La1 ...C8 3.4260( 5) 3.4265 3.4567 3.4299 3.4416

La1 ...C1 3.5254( 5) 3.5255 3.5552 3.5270 3.5404

La1 ...C6 3.6001( 7) 3.6001 3.6260 3.6014 3.6131

La1 ...C14 3.4538( 5) 3.4541 3.4867 3.4568 3.4704

La1 ...C7 3.4914( 7) 3.4916 3.5185 3.4938 3.5050

La1 ...C9 3.5007( 7) 3.5008 3.5287 3.5026 3.5148

La1 ...C2 3.6170( 5) 3.6170 3.6454 3.6183 3.6312

La1 ...H10A 3.1464( 5)

La1 ...H10B 3.1594( 5)

La1 ...H9A 3.1736( 5)

La1 ...H9B 2.9006( 5)

O1 ...O5 3.3346( 6) 3.3346 3.3719 3.3359 3.3532

O1 ...O9 3.8425( 8) 3.8428 3.8754 3.8455 3.8591

O1 ...O10 2.9243( 4) 2.9250 2.9765 2.9306 2.9508

O1 ...N1 2.6235( 4) 2.6238 2.6638 2.6272 2.6438

O1 ...O2 2.2045( 3) 2.2054 2.2808 2.2130 2.2431

O1 ...C6 3.9592( 6) 3.9593 3.9874 3.9609 3.9733

O1 ...C2 2.3548( 5) 2.3550 2.4051 2.3582 2.3800

O1 ...C3 3.6331( 7) 3.6332 3.6751 3.6351 3.6541

O1 ...H3 3.9418( 6)

O1 ...H10A 2.7074( 4)

O1 ...H10B 3.7043( 6)

O3 ...O7 3.3246( 6) 3.3246 3.3648 3.3258 3.3447

O3 ...O5 3.3117( 6) 3.3117 3.3449 3.3121 3.3283

O3 ...C13 3.6634( 5) 3.6635 3.6985 3.6655 3.6810

O3 ...N2 3.0214( 4) 3.0215 3.0595 3.0240 3.0405

O3 ...O9 2.9184( 4) 2.9185 2.9639 2.9210 2.9412

O3 ...N1 2.6445( 4) 2.6451 2.6910 2.6496 2.6681

O3 ...C8 3.7380( 6) 3.7380 3.7684 3.7392 3.7532

O3 ...O11 3.5446( 6) 3.5459 3.5891 3.5522 3.5675

O3 ...C6 2.3654( 3) 2.3659 2.4195 2.3704 2.3927

O3 ...O4 2.2215( 4) 2.2226 2.3020 2.2310 2.2623

O3 ...C14 3.7514( 6) 3.7515 3.7878 3.7529 3.7696

O3 ...N3 3.2590( 5) 3.2593 3.3099 3.2629 3.2846

O3 ...C9 3.6692( 5) 3.6692 3.6998 3.6697 3.6845

O3 ...C2 3.9838( 6) 3.9840 4.0159 3.9865 4.0000

O3 ...C17 3.2765( 5) 3.2771 3.3322 3.2821 3.3046

O3 ...H17 2.6830( 4)

O3 ...C5 3.6400( 5) 3.6400 3.6811 3.6402 3.6606

O3 ...H5 3.9433( 6)

O3 ...H3A 2.7282( 4)

O3 ...H9A 3.7555( 5)

O3 ...H9B 2.6796( 4)

O3 ...H11B 3.7251( 7)

O7 ...C13 2.3608( 4) 2.3611 2.4134 2.3650 2.3873

O7 ...O8 2.2383( 3) 2.2399 2.3287 2.2502 2.2843

O7 ...N2 2.6265( 4) 2.6270 2.6706 2.6312 2.6488

O7 ...O9 3.0348( 5) 3.0348 3.0816 3.0349 3.0582

O7 ...O10 3.4529( 5) 3.4531 3.5004 3.4563 3.4768

O7 ...O11 3.3840( 5) 3.3856 3.4312 3.3925 3.4084

O7 ...C12 3.6475( 7) 3.6475 3.6897 3.6485 3.6686

O7 ...H12 3.9654( 8)

O7 ...C9 3.9608( 5) 3.9610 3.9920 3.9630 3.9765

O7 ...H17 3.2102( 5)

O7 ...H10B 3.4025( 5)

O7 ...H9A 3.3739( 6)

O7 ...H9B 2.8441( 4)

O7 ...H11A 3.4455( 5)

O5 ...C13 3.9891( 6) 3.9892 4.0209 3.9908 4.0051

O5 ...N2 2.6532( 4) 2.6536 2.6976 2.6572 2.6756

O5 ...N1 3.1496( 5) 3.1497 3.1811 3.1514 3.1654

O5 ...C1 3.7628( 7) 3.7628 3.7965 3.7636 3.7796

O5 ...C6 3.8258( 5) 3.8258 3.8517 3.8260 3.8387

O5 ...O6 2.2266( 4) 2.2316 2.3251 2.2487 2.2783

O5 ...C7 3.8928( 6) 3.8928 3.9194 3.8934 3.9061

O5 ...C10 3.6523( 6) 3.6525 3.6947 3.6551 3.6736

O5 ...H10 3.9611( 8)

O5 ...C9 2.3691( 4) 2.3693 2.4209 2.3721 2.3951

O5 ...C2 3.7846( 7) 3.7847 3.8145 3.7858 3.7996

C13 ...O8 2.3731( 4) 2.3763 2.4421 2.3880 2.4092

C13 ...C8 3.6681( 6) 3.6682 3.7006 3.6697 3.6844

C13 ...C10 2.7322( 4) 2.7332 2.7808 2.7389 2.7570

C13 ...H10 3.6620( 5)

C13 ...H12 2.0302( 3)

C13 ...H18 3.6673( 6)

C13 ...C9 2.3097( 4) 2.3097 2.3542 2.3098 2.3319

C13 ...C17 3.7106( 6) 3.7118 3.7514 3.7177 3.7316

C13 ...H17 3.0081( 4)

C13 ...C11 2.3847( 4) 2.3863 2.4466 2.3947 2.4164

C13 ...H11 3.2297( 6)

O8 ...N2 3.5224( 6) 3.5253 3.5687 3.5339 3.5470

O8 ...O11 3.9555( 6) 3.9556 4.0013 3.9578 3.9784

O8 ...C12 2.8756( 4) 2.8766 2.9360 2.8832 2.9063

O8 ...H12 2.6320( 4)

O8 ...C18 3.7435( 7) 3.7437 3.7883 3.7464 3.7660

O8 ...H18 3.0931( 5)

O8 ...C17 3.7520( 8) 3.7521 3.7948 3.7541 3.7735

O8 ...H17 3.1027( 6)

N2 ...C8 2.4196( 4) 2.4200 2.4660 2.4237 2.4430

N2 ...O6 3.5155( 6) 3.5208 3.5708 3.5326 3.5458

N2 ...C14 2.4099( 4) 2.4102 2.4545 2.4133 2.4323

N2 ...C10 2.3865( 4) 2.3882 2.4449 2.3964 2.4166

N2 ...H10 3.2206( 5)

N2 ...C12 2.3855( 4) 2.3866 2.4433 2.3936 2.4150

N2 ...H12 3.2193( 4)

N2 ...H17 3.4174( 6)

N2 ...C11 2.7603( 6) 2.7623 2.8160 2.7707 2.7891

N2 ...H11 3.6902( 7)

O9 ...O10 2.9369( 5) 2.9369 2.9864 2.9382 2.9617

O9 ...N1 3.2185( 5) 3.2189 3.2556 3.2225 3.2373

O9 ...O11 2.8320( 5) 2.8327 2.8971 2.8387 2.8649

O9 ...C6 3.6155( 5) 3.6157 3.6493 3.6181 3.6325

O9 ...C7 3.4184( 5) 3.4186 3.4551 3.4209 3.4368

O9 ...H10A 3.5743( 5)

O9 ...H10B 3.1394( 6)

O9 ...H11A 2.6855( 5)

O9 ...H11B 3.1670( 5)

O10 ...H9A 2.7679( 4)

O10 ...H9B 3.5229( 5)

N1 ...O2 3.5213( 5) 3.5231 3.5624 3.5298 3.5427

N1 ...C1 2.3961( 3) 2.3961 2.4370 2.3978 2.4166

N1 ...O4 3.5220( 5) 3.5243 3.5651 3.5320 3.5447

N1 ...C7 2.3994( 3) 2.3996 2.4439 2.4026 2.4217

N1 ...C4 2.7730( 4) 2.7749 2.8256 2.7832 2.8002

N1 ...H4 3.7026( 6)

N1 ...C3 2.3920( 3) 2.3934 2.4501 2.4010 2.4218

N1 ...H3 3.2233( 4)

N1 ...C5 2.3879( 5) 2.3890 2.4388 2.3953 2.4139

N1 ...H5 3.2194( 6)

N1 ...H9A 3.8779( 6)

N1 ...H9B 3.5601( 6)

C8 ...C10 2.5562( 4) 2.5565 2.6127 2.5605 2.5846

C8 ...H10 2.7306( 5)

C8 ...C11 3.8063( 5) 3.8068 3.8474 3.8108 3.8271

O2 ...C2 2.3929( 3) 2.3949 2.4527 2.4038 2.4238

O2 ...C3 2.9128( 5) 2.9130 2.9701 2.9156 2.9415

O2 ...H3 2.6800( 5)

O11 ...C14 3.8157( 5) 3.8167 3.8560 3.8221 3.8364

O11 ...N3 3.6857( 5) 3.6865 3.7388 3.6919 3.7126

O11 ...C17 3.3408( 6) 3.3408 3.4035 3.3428 3.3722

O11 ...H17 2.8740( 5)

O11 ...H3A 3.6436( 5)

O11 ...H9A 3.0522( 4)

O11 ...H9B 2.0998( 4)

C1 ...C6 3.6367( 5) 3.6367 3.6645 3.6372 3.6506

C1 ...C4 3.7818( 7) 3.7827 3.8196 3.7876 3.8011

C1 ...C3 2.5400( 5) 2.5406 2.5915 2.5456 2.5661

C1 ...H3 2.7157( 5)

C1 ...H10A 3.8247( 6)

C6 ...O4 2.3675( 3) 2.3703 2.4336 2.3811 2.4020

C6 ...C4 2.3851( 3) 2.3866 2.4475 2.3950 2.4171

C6 ...H4 3.2306( 4)

C6 ...C2 2.2966( 3) 2.2966 2.3394 2.2967 2.3180

C6 ...C3 2.7188( 4) 2.7197 2.7689 2.7256 2.7443

C6 ...H3 3.6484( 5)

C6 ...H5 2.0250( 4)

C6 ...H9B 3.7201( 5)

O4 ...N3 2.7117( 4) 2.7117 2.7915 2.7121 2.7516

O4 ...C16 3.5402( 5) 3.5405 3.5945 3.5445 3.5675

O4 ...H16 3.4599( 5)

O4 ...C17 3.5917( 4) 3.5918 3.6463 3.5943 3.6190

O4 ...H17 3.5490( 5)

O4 ...C5 2.8463( 4) 2.8472 2.9078 2.8539 2.8775

O4 ...H5 2.5891( 3)

O4 ...H3A 1.8300( 3)

O4 ...H9B 3.9873( 7)

O6 ...C10 2.8641( 4) 2.8664 2.9422 2.8777 2.9043

O6 ...H10 2.6244( 4)

O6 ...C9 2.3651( 4) 2.3716 2.4498 2.3886 2.4107

C19 ...N3 2.7747( 4) 2.7756 2.8368 2.7822 2.8062

C19 ...H15 2.0420( 4)

C19 ...H18 2.0402( 4)

C19 ...C16 2.4086( 3) 2.4091 2.4726 2.4141 2.4409

C19 ...H16 3.2459( 4)

C19 ...C17 2.4030( 3) 2.4046 2.4755 2.4137 2.4400

C19 ...H17 3.2392( 4)

C19 ...C21 2.4419( 3) 2.4448 2.5222 2.4573 2.4835

C19 ...H21A 2.7796( 4)

C19 ...H21B 3.2023( 5)

C19 ...H21C 2.6120( 4)

C19 ...C20 2.4301( 3) 2.4367 2.5255 2.4552 2.4811

C19 ...H20A 3.2032( 5)

C19 ...H20B 2.6780( 4)

C19 ...H20C 2.6780( 4)

C19 ...H3A 3.6597( 5)

C14 ...C12 2.5635( 5) 2.5637 2.6154 2.5668 2.5895

C14 ...H12 2.7422( 6)

C14 ...H18 3.5597( 5)

C14 ...C9 3.6617( 6) 3.6618 3.6924 3.6630 3.6771

C14 ...C17 3.6437( 7) 3.6445 3.6859 3.6498 3.6652

C14 ...H17 2.8179( 5)

C14 ...C11 3.8107( 6) 3.8112 3.8499 3.8154 3.8306

C14 ...H9B 3.8301( 7)

C7 ...N3 3.3422( 5) 3.3431 3.3912 3.3489 3.3672

C7 ...C4 3.7997( 5) 3.8004 3.8401 3.8047 3.8202

C7 ...C2 3.6459( 5) 3.6460 3.6767 3.6474 3.6614

C7 ...C17 3.8230( 5) 3.8237 3.8642 3.8283 3.8439

C7 ...H17 3.4720( 4)

C7 ...C5 2.5475( 3) 2.5476 2.5979 2.5502 2.5728

C7 ...H5 2.7227( 4)

C7 ...H3A 2.5640( 4)

C7 ...H9B 3.2246( 5)

C7 ...H11B 3.9821( 7)

N3 ...C15 2.3508( 3) 2.3512 2.4255 2.3561 2.3883

N3 ...H15 3.1837( 4)

N3 ...C18 2.3486( 3) 2.3486 2.4290 2.3501 2.3888

N3 ...H18 3.1797( 4)

N3 ...H16 1.9744( 4)

N3 ...H17 1.9620( 4)

N3 ...H11B 3.5243( 5)

C15 ...N4 2.3996( 3) 2.3999 2.4702 2.4047 2.4351

C15 ...C18 2.3925( 5) 2.3929 2.4633 2.3975 2.4281

C15 ...H18 3.2427( 6)

C15 ...H16 1.9850( 3)

C15 ...C17 2.7145( 4) 2.7152 2.7828 2.7213 2.7490

C15 ...H17 3.6443( 5)

C15 ...C21 3.7485( 5) 3.7499 3.8030 3.7571 3.7765

C15 ...H21C 3.9524( 6)

C15 ...C20 2.8413( 4) 2.8458 2.9290 2.8611 2.8874

C15 ...H20A 3.7805( 6)

C15 ...H20B 2.7303( 5)

C15 ...H20C 2.8570( 4)

C15 ...H3A 3.1145( 4)

H15 ...N4 2.5948( 4)

H15 ...C18 3.2415( 6)

H15 ...C16 1.9870( 3)

H15 ...H16 2.2720( 3)

H15 ...C17 3.6440( 5)

H15 ...C20 2.5230( 3)

H15 ...H20A 3.4743( 5)

H15 ...H20B 2.2312( 4)

H15 ...H20C 2.4416( 3)

H15 ...H3A 3.8674( 5)

N4 ...C18 2.4124( 3) 2.4124 2.4842 2.4124 2.4483

N4 ...H18 2.6176( 3)

N4 ...C16 3.6282( 5) 3.6282 3.6806 3.6295 3.6544

N4 ...C17 3.6342( 5) 3.6343 3.6901 3.6369 3.6622

N4 ...H21A 1.9974( 4)

N4 ...H21B 1.9973( 3)

N4 ...H21C 1.9973( 3)

N4 ...H20A 1.9881( 3)

N4 ...H20B 1.9881( 3)

N4 ...H20C 1.9882( 3)

C4 ...C2 2.3769( 5) 2.3785 2.4381 2.3869 2.4083

C4 ...H3 2.0130( 3)

C4 ...H5 2.0242( 3)

H4 ...C2 3.2230( 6)

H4 ...C3 2.0122( 4)

H4 ...H3 2.3189( 4)

H4 ...C5 2.0229( 3)

H4 ...H5 2.3314( 3)

C10 ...C12 2.3933( 4) 2.3933 2.4532 2.3945 2.4232

C10 ...H12 3.2377( 6)

C10 ...H11 2.0194( 3)

H10 ...C12 3.2381( 5)

H10 ...C9 2.0330( 4)

H10 ...C11 2.0251( 4)

H10 ...H11 2.3286( 3)

C12 ...C18 3.9974( 6) 3.9977 4.0359 4.0006 4.0168

C12 ...H18 3.4859( 6)

C12 ...C9 2.7323( 4) 2.7329 2.7804 2.7376 2.7566

C12 ...H17 3.6312( 5)

C12 ...H11 2.0189( 3)

H12 ...C18 3.8323( 6)

H12 ...H18 3.1526( 4)

H12 ...C9 3.6618( 6)

H12 ...H17 3.8309( 6)

H12 ...C11 2.0242( 3)

H12 ...H11 2.3276( 3)

H12 ...H21C 3.6314( 5)

C18 ...C16 2.7215( 5) 2.7216 2.7883 2.7236 2.7549

C18 ...H16 3.6513( 6)

C18 ...H17 1.9824( 3)

C18 ...C21 2.8718( 5) 2.8724 2.9451 2.8786 2.9088

C18 ...H21A 2.9680( 4)

C18 ...H21B 3.7997( 6)

C18 ...H21C 2.6940( 5)

C18 ...C20 3.7414( 5) 3.7435 3.8103 3.7534 3.7769

C18 ...H20C 3.9766( 5)

C18 ...H3A 3.1755( 4)

H18 ...C16 3.6511( 6)

H18 ...C17 1.9884( 3)

H18 ...H17 2.2698( 3)

H18 ...C21 2.5694( 4)

H18 ...H21A 2.5092( 4)

H18 ...H21B 3.5196( 6)

H18 ...H21C 2.2639( 4)

H18 ...H3A 3.9483( 5)

C9 ...C11 2.3868( 4) 2.3883 2.4507 2.3966 2.4195

C9 ...H11 3.2323( 5)

C16 ...C17 2.3199( 4) 2.3202 2.3935 2.3244 2.3569

C16 ...H17 3.1546( 6)

C16 ...H3A 1.8947( 3)

H16 ...C17 3.1548( 6)

H16 ...H17 3.9170( 7)

H16 ...H3A 2.1706( 3)

C2 ...H3 2.0246( 3)

C2 ...C5 2.7156( 4) 2.7162 2.7607 2.7208 2.7384

C2 ...H5 3.6451( 6)

C17 ...H21C 3.9703( 7)

C17 ...H3A 1.9862( 3)

C17 ...H11B 3.4725( 6)

H17 ...H3A 2.3044( 4)

H17 ...H9B 3.6440( 7)

H17 ...H11A 3.6799( 6)

H17 ...H11B 3.1851( 6)

C3 ...C5 2.3778( 3) 2.3779 2.4401 2.3798 2.4090

C3 ...H5 3.2225( 4)

H3 ...C5 3.2239( 4)

C21 ...C20 2.4776( 4) 2.4783 2.5687 2.4860 2.5235

C21 ...H20A 2.4597( 4)

C21 ...H20B 3.1164( 6)

C21 ...H20C 3.0759( 5)

H21A ...H21B 1.5677( 3)

H21A ...H21C 1.5677( 3)

H21A ...C20 2.9815( 6)

H21A ...H20A 2.9547( 5)

H21A ...H20B 3.7684( 7)

H21A ...H20C 3.3374( 6)

H21B ...H21C 1.5676( 2)

H21B ...C20 2.4867( 4)

H21B ...H20A 2.1095( 4)

H21B ...H20B 3.0987( 6)

H21B ...H20C 3.1793( 5)

H21C ...C20 3.1877( 5)

H21C ...H20A 3.2427( 5)

H21C ...H20B 3.6450( 7)

H21C ...H20C 3.8633( 6)

H20A ...H20B 1.5676( 2)

H20A ...H20C 1.5677( 3)

H20B ...H20C 1.5676( 2)

H3A ...H11B 3.4083( 4)

H10A ...H10B 1.3521( 2)

H10A ...H9A 3.3759( 5)

H10B ...H9A 2.8208( 5)

H10B ...H9B 3.6424( 6)

H9A ...H9B 1.3000( 2)

H9A ...H11A 2.6420( 4)

H9A ...H11B 3.4015( 5)

H9B ...H11A 2.0763( 4)

H9B ...H11B 2.4551( 4)

H11A ...H11B 1.4537( 3)

Number of contacts: 333

Equivalent positions:

x,y,z

plus the centrosymmetric ones

Maximum translation by 2 unit cell

S19. Intermolecular contacts less than 4.00 Angstrom, for (1)

Distance s.u.

La1 ...O1 -x+2,-y,-z+2 2.6263 0.0004

La1 ...O2 -x+2,-y,-z+2 2.9238 0.0005

La1 ...C1 -x+2,-y,-z+2 3.1220 0.0005

La1 ...H10A -x+2,-y,-z+2 3.6624 0.0007

La1 ...H11A -x+2,-y,-z+1 3.6711 0.0005

O1 ...La1 -x+2,-y,-z+2 2.6263 0.0004

O1 ...O1 -x+2,-y,-z+2 2.5890 0.0004

O1 ...O5 -x+2,-y,-z+2 2.9422 0.0005

O1 ...N2 -x+2,-y,-z+2 3.8564 0.0005

O1 ...O10 -x+2,-y,-z+2 3.0639 0.0005

O1 ...C8 -x+2,-y,-z+2 3.8034 0.0006

O1 ...C1 -x+2,-y,-z+2 3.6911 0.0005

O1 ...C10 x+1,+y,+z 3.9631 0.0008

O1 ...H10 x+1,+y,+z 3.4680 0.0007

O1 ...C11 x+1,+y,+z 3.7383 0.0006

O1 ...H11 x+1,+y,+z 3.0081 0.0005

O1 ...H10A -x+2,-y,-z+2 3.0104 0.0005

O1 ...H10B -x+2,-y,-z+2 3.6256 0.0006

O3 ...H16 -x+2,-y+1,-z+1 3.9111 0.0007

O3 ...C20 -x+1,-y+1,-z+1 3.6810 0.0006

O3 ...H20A -x+1,-y+1,-z+1 3.4088 0.0005

O3 ...H20B -x+1,-y+1,-z+1 3.0551 0.0005

O7 ...O7 -x+2,-y,-z+1 3.8818 0.0006

O7 ...O9 -x+2,-y,-z+1 3.4459 0.0005

O7 ...O2 -x+2,-y,-z+2 3.0264 0.0005

O7 ...O11 -x+2,-y,-z+1 2.9024 0.0005

O7 ...H21B -x+1,-y,-z+1 3.7368 0.0006

O7 ...H21C -x+1,-y,-z+1 3.7631 0.0006

O7 ...H9A -x+2,-y,-z+1 2.9454 0.0005

O7 ...H9B -x+2,-y,-z+1 3.2047 0.0005

O7 ...H11A -x+2,-y,-z+1 2.0065 0.0003

O7 ...H11B -x+2,-y,-z+1 3.4301 0.0006

O5 ...O1 -x+2,-y,-z+2 2.9422 0.0005

O5 ...O10 -x+2,-y,-z+2 2.8007 0.0004

O5 ...O2 -x+2,-y,-z+2 3.8945 0.0007

O5 ...C1 -x+2,-y,-z+2 3.7641 0.0007

O5 ...C4 -x+2,-y+1,-z+2 3.4546 0.0006

O5 ...H4 -x+2,-y+1,-z+2 2.6107 0.0005

O5 ...C11 -x+1,-y,-z+2 3.9621 0.0005

O5 ...H11 -x+1,-y,-z+2 3.5975 0.0005

O5 ...H5 -x+2,-y+1,-z+2 3.9859 0.0005

O5 ...H10A -x+2,-y,-z+2 1.9641 0.0003

O5 ...H10B -x+2,-y,-z+2 3.2333 0.0006

C13 ...O2 -x+2,-y,-z+2 3.4804 0.0004

C13 ...C21 -x+1,-y,-z+1 3.7322 0.0007

C13 ...H21A -x+1,-y,-z+1 3.2122 0.0006

C13 ...H21B -x+1,-y,-z+1 3.8597 0.0008

C13 ...H21C -x+1,-y,-z+1 3.5698 0.0006

C13 ...H20B -x+1,-y+1,-z+1 3.7605 0.0007

C13 ...H11A -x+2,-y,-z+1 3.9275 0.0006

O8 ...O9 -x+2,-y,-z+1 2.7678 0.0004

O8 ...O10 -x+2,-y,-z+1 3.5467 0.0006

O8 ...O11 -x+2,-y,-z+1 3.9059 0.0006

O8 ...C12 -x+1,-y,-z+1 3.4842 0.0005

O8 ...H12 -x+1,-y,-z+1 2.6412 0.0004

O8 ...H18 -x+1,-y,-z+1 3.9058 0.0006

O8 ...H16 x,+y-1,+z 3.8346 0.0007

O8 ...C11 -x+1,-y,-z+1 3.9579 0.0006

O8 ...H11 -x+1,-y,-z+1 3.5886 0.0006

O8 ...C21 -x+1,-y,-z+1 3.5310 0.0005

O8 ...H21A -x+1,-y,-z+1 3.5729 0.0005

O8 ...H21B -x+1,-y,-z+1 3.7272 0.0006

O8 ...H21C -x+1,-y,-z+1 2.8186 0.0005

O8 ...H10B -x+2,-y,-z+1 3.2287 0.0005

O8 ...H9A -x+2,-y,-z+1 1.9384 0.0002

O8 ...H9B -x+2,-y,-z+1 2.9953 0.0004

O8 ...H11A -x+2,-y,-z+1 3.1073 0.0004

N2 ...O1 -x+2,-y,-z+2 3.8564 0.0005

N2 ...O2 -x+2,-y,-z+2 3.1264 0.0005

N2 ...C1 -x+2,-y,-z+2 3.8477 0.0005

N2 ...H10 -x+1,-y,-z+2 3.6781 0.0005

N2 ...H21A -x+1,-y,-z+1 3.9141 0.0007

N2 ...H20B -x+1,-y+1,-z+1 3.3449 0.0006

O9 ...O7 -x+2,-y,-z+1 3.4459 0.0005

O9 ...O8 -x+2,-y,-z+1 2.7678 0.0004

O9 ...C14 -x+2,-y,-z+1 3.4354 0.0005

O9 ...C16 -x+2,-y+1,-z+1 3.4607 0.0006

O9 ...H16 -x+2,-y+1,-z+1 2.5601 0.0004

O9 ...C11 x+1,+y,+z 3.9998 0.0006

O9 ...H11 x+1,+y,+z 3.1958 0.0005

O9 ...H21C x+1,+y,+z 3.6663 0.0005

O9 ...H11A -x+2,-y,-z+1 3.8341 0.0006

O10 ...O1 -x+2,-y,-z+2 3.0639 0.0005

O10 ...O5 -x+2,-y,-z+2 2.8007 0.0004

O10 ...O8 -x+2,-y,-z+1 3.5467 0.0006

O10 ...C8 -x+2,-y,-z+2 3.6029 0.0005

O10 ...O2 -x+2,-y,-z+2 3.2093 0.0006

O10 ...O11 -x+2,-y,-z+1 3.0421 0.0004

O10 ...C1 -x+2,-y,-z+2 3.1417 0.0005

O10 ...O6 -x+2,-y,-z+2 3.8552 0.0006

O10 ...H4 x,+y-1,+z 3.6273 0.0006

O10 ...C2 -x+2,-y,-z+2 3.9820 0.0005

O10 ...C11 x+1,+y,+z 3.8764 0.0006

O10 ...H11 x+1,+y,+z 3.1020 0.0005

O10 ...C5 x,+y-1,+z 3.9403 0.0008

O10 ...H5 x,+y-1,+z 3.1920 0.0006

O10 ...H11A -x+2,-y,-z+1 3.0155 0.0004

O10 ...H11B -x+2,-y,-z+1 3.4683 0.0004

N1 ...C4 -x+2,-y+1,-z+2 3.6676 0.0005

N1 ...H4 -x+2,-y+1,-z+2 3.5105 0.0005

N1 ...C16 -x+2,-y+1,-z+1 3.7848 0.0005

N1 ...H16 -x+2,-y+1,-z+1 3.4751 0.0006

N1 ...H11 x+1,+y,+z 3.7396 0.0006

N1 ...H10A -x+2,-y,-z+2 3.8665 0.0005

C8 ...O1 -x+2,-y,-z+2 3.8034 0.0006

C8 ...O10 -x+2,-y,-z+2 3.6029 0.0005

C8 ...C4 -x+2,-y+1,-z+2 3.6904 0.0005

C8 ...H4 -x+2,-y+1,-z+2 2.7685 0.0004

C8 ...C10 -x+1,-y,-z+2 3.8201 0.0007

C8 ...H10 -x+1,-y,-z+2 3.8892 0.0007

C8 ...C11 -x+1,-y,-z+2 3.6511 0.0006

C8 ...H11 -x+1,-y,-z+2 3.5918 0.0006

C8 ...H21A x,+y,+z+1 3.3825 0.0005

C8 ...C20 -x+1,-y+1,-z+1 3.7053 0.0005

C8 ...H20A -x+1,-y+1,-z+1 3.6272 0.0006

C8 ...H20B -x+1,-y+1,-z+1 3.4467 0.0005

C8 ...H20C -x+1,-y+1,-z+1 3.4437 0.0005

C8 ...H10A -x+2,-y,-z+2 2.7639 0.0004

C8 ...H10B -x+2,-y,-z+2 3.9148 0.0006

O2 ...La1 -x+2,-y,-z+2 2.9238 0.0005

O2 ...O7 -x+2,-y,-z+2 3.0264 0.0005

O2 ...O5 -x+2,-y,-z+2 3.8945 0.0007

O2 ...C13 -x+2,-y,-z+2 3.4804 0.0004

O2 ...N2 -x+2,-y,-z+2 3.1264 0.0005

O2 ...O10 -x+2,-y,-z+2 3.2093 0.0006

O2 ...O11 x,+y,+z+1 3.4725 0.0005

O2 ...C14 -x+2,-y,-z+2 3.4794 0.0005

O2 ...C10 x+1,+y,+z 3.6105 0.0005

O2 ...H10 x+1,+y,+z 2.7546 0.0004

O2 ...C9 -x+2,-y,-z+2 3.8680 0.0006

O2 ...H11 x+1,+y,+z 3.8475 0.0007

O2 ...H5 -x+2,-y+1,-z+2 3.7055 0.0005

O2 ...C21 x+1,+y,+z+1 3.3953 0.0004

O2 ...H21A x+1,+y,+z+1 3.2661 0.0005

O2 ...H21B x+1,+y,+z+1 2.6950 0.0003

O2 ...H21C x+1,+y,+z+1 3.8552 0.0006

O2 ...H20A x+1,+y,+z+1 3.8996 0.0006

O2 ...H10A -x+2,-y,-z+2 3.5727 0.0007

O2 ...H10B -x+2,-y,-z+2 3.3479 0.0006

O2 ...H11A x,+y,+z+1 2.9723 0.0005

O2 ...H11B x,+y,+z+1 3.3996 0.0005

O11 ...O7 -x+2,-y,-z+1 2.9024 0.0005

O11 ...O8 -x+2,-y,-z+1 3.9059 0.0006

O11 ...O10 -x+2,-y,-z+1 3.0421 0.0004

O11 ...O2 x,+y,+z-1 3.4725 0.0005

O11 ...O4 -x+2,-y+1,-z+1 2.8161 0.0005

O11 ...C14 -x+2,-y,-z+1 3.6463 0.0005

O11 ...C7 -x+2,-y+1,-z+1 3.8756 0.0007

O11 ...H16 -x+2,-y+1,-z+1 3.8182 0.0005

O11 ...C5 -x+2,-y+1,-z+1 3.5808 0.0005

O11 ...H5 -x+2,-y+1,-z+1 2.6952 0.0004

O11 ...H21B x+1,+y,+z 3.3719 0.0006

O11 ...H21C x+1,+y,+z 3.8669 0.0008

O11 ...H3A -x+2,-y+1,-z+1 3.7618 0.0006

O11 ...H10A -x+2,-y,-z+1 3.6759 0.0005

O11 ...H10B -x+2,-y,-z+1 2.3984 0.0003

O11 ...H9A -x+2,-y,-z+1 3.9433 0.0007

C1 ...La1 -x+2,-y,-z+2 3.1220 0.0005

C1 ...O1 -x+2,-y,-z+2 3.6911 0.0005

C1 ...O5 -x+2,-y,-z+2 3.7641 0.0007

C1 ...N2 -x+2,-y,-z+2 3.8477 0.0005

C1 ...O10 -x+2,-y,-z+2 3.1417 0.0005

C1 ...C10 x+1,+y,+z 3.5815 0.0006

C1 ...H10 x+1,+y,+z 2.8682 0.0006

C1 ...C11 x+1,+y,+z 3.7499 0.0005

C1 ...H11 x+1,+y,+z 3.2019 0.0005

C1 ...H5 -x+2,-y+1,-z+2 3.7441 0.0005

C1 ...H21B x+1,+y,+z+1 3.7222 0.0005

C1 ...H10A -x+2,-y,-z+2 3.2117 0.0006

C1 ...H10B -x+2,-y,-z+2 3.4571 0.0005

C1 ...H11A x,+y,+z+1 3.8904 0.0008

C6 ...N3 -x+2,-y+1,-z+1 3.6318 0.0005

C6 ...C15 -x+2,-y+1,-z+1 3.8631 0.0007

C6 ...C4 -x+2,-y+1,-z+2 3.5650 0.0006

C6 ...H4 -x+2,-y+1,-z+2 3.5851 0.0005

C6 ...C16 -x+2,-y+1,-z+1 3.3454 0.0005

C6 ...H16 -x+2,-y+1,-z+1 3.2554 0.0005

C6 ...C3 -x+2,-y+1,-z+2 3.6428 0.0005

C6 ...H3 -x+2,-y+1,-z+2 3.6928 0.0005

C6 ...H20A -x+1,-y+1,-z+1 3.9434 0.0008

C6 ...H3A -x+2,-y+1,-z+1 3.7637 0.0007

C6 ...H11B -x+2,-y+1,-z+1 3.4998 0.0005

O4 ...O11 -x+2,-y+1,-z+1 2.8161 0.0005

O4 ...O4 -x+2,-y+1,-z+1 3.4695 0.0006

O4 ...C7 -x+2,-y+1,-z+1 3.9698 0.0007

O4 ...N3 -x+2,-y+1,-z+1 3.4882 0.0006

O4 ...N4 -x+1,-y+1,-z+1 3.9417 0.0008

O4 ...C16 -x+2,-y+1,-z+1 3.9824 0.0008

O4 ...H16 -x+2,-y+1,-z+1 3.9481 0.0007

O4 ...H3 -x+2,-y+1,-z+2 3.7569 0.0006

O4 ...C21 -x+1,-y+1,-z+1 3.7918 0.0006

O4 ...H21B -x+1,-y+1,-z+1 3.1171 0.0004

O4 ...H21C -x+1,-y+1,-z+1 3.9075 0.0006

O4 ...C20 -x+1,-y+1,-z+1 3.5852 0.0006

O4 ...H20A -x+1,-y+1,-z+1 3.0896 0.0005

O4 ...H20B -x+1,-y+1,-z+1 3.3695 0.0006

O4 ...H3A -x+2,-y+1,-z+1 3.1490 0.0005

O4 ...H9B -x+2,-y+1,-z+1 3.7770 0.0006

O4 ...H11A -x+2,-y+1,-z+1 3.3706 0.0007

O4 ...H11B -x+2,-y+1,-z+1 2.0033 0.0004

O6 ...O10 -x+2,-y,-z+2 3.8552 0.0006

O6 ...C19 x,+y,+z+1 3.6429 0.0006

O6 ...N4 x,+y,+z+1 3.2224 0.0004

O6 ...C4 -x+2,-y+1,-z+2 3.3883 0.0005

O6 ...H4 -x+2,-y+1,-z+2 2.5113 0.0004

O6 ...C12 -x+1,-y,-z+2 3.9320 0.0006

O6 ...C18 x,+y,+z+1 3.8597 0.0007

O6 ...H18 x,+y,+z+1 3.6208 0.0007

O6 ...H3 -x+2,-y+1,-z+2 3.9545 0.0007

O6 ...C11 -x+1,-y,-z+2 3.7777 0.0007

O6 ...H11 -x+1,-y,-z+2 3.8538 0.0007

O6 ...C21 x,+y,+z+1 3.0728 0.0005

O6 ...H21A x,+y,+z+1 2.2884 0.0003

O6 ...H21B x,+y,+z+1 3.5084 0.0005

O6 ...H21C x,+y,+z+1 3.7855 0.0006

O6 ...C20 x,+y,+z+1 3.7140 0.0005

O6 ...C20 -x+1,-y+1,-z+1 3.6976 0.0006

O6 ...H20A x,+y,+z+1 3.8147 0.0005

O6 ...H20A -x+1,-y+1,-z+1 3.6034 0.0005

O6 ...H20B -x+1,-y+1,-z+1 3.7351 0.0007

O6 ...H20C x,+y,+z+1 3.4301 0.0006

O6 ...H20C -x+1,-y+1,-z+1 3.1885 0.0004

O6 ...H10A -x+2,-y,-z+2 3.1092 0.0005

O6 ...H10B -x+2,-y,-z+2 3.9417 0.0006

C19 ...O6 x,+y,+z-1 3.6429 0.0006

C19 ...C19 -x+1,-y+1,-z+1 3.8711 0.0006

C19 ...N3 -x+1,-y+1,-z+1 3.8021 0.0006

C19 ...C15 -x+1,-y+1,-z+1 3.6026 0.0006

C19 ...H15 -x+1,-y+1,-z+1 3.9097 0.0007

C19 ...C4 -x+2,-y+1,-z+1 3.6733 0.0006

C19 ...H4 -x+2,-y+1,-z+1 3.5571 0.0005

C19 ...C16 -x+1,-y+1,-z+1 3.5685 0.0005

C19 ...H16 -x+1,-y+1,-z+1 3.8433 0.0006

C19 ...C5 -x+2,-y+1,-z+1 3.9029 0.0007

C19 ...H5 -x+2,-y+1,-z+1 3.9744 0.0007

C14 ...O9 -x+2,-y,-z+1 3.4354 0.0005

C14 ...O2 -x+2,-y,-z+2 3.4794 0.0005

C14 ...O11 -x+2,-y,-z+1 3.6463 0.0005

C14 ...H12 -x+1,-y,-z+1 3.7566 0.0005

C14 ...C21 -x+1,-y,-z+1 3.5375 0.0006

C14 ...H21A -x+1,-y,-z+1 3.4125 0.0005

C14 ...H21B -x+1,-y,-z+1 3.5237 0.0006

C14 ...H21C -x+1,-y,-z+1 3.1108 0.0005

C14 ...H10B -x+2,-y,-z+1 3.8623 0.0007

C14 ...H9A -x+2,-y,-z+1 2.7147 0.0004

C14 ...H9B -x+2,-y,-z+1 3.4160 0.0004

C14 ...H11A -x+2,-y,-z+1 2.7286 0.0004

C7 ...O11 -x+2,-y+1,-z+1 3.8756 0.0007

C7 ...O4 -x+2,-y+1,-z+1 3.9698 0.0007

C7 ...N3 -x+2,-y+1,-z+1 3.6923 0.0006

C7 ...C16 -x+2,-y+1,-z+1 3.7467 0.0007

C7 ...H16 -x+2,-y+1,-z+1 3.5090 0.0006

C7 ...H3 -x+2,-y+1,-z+2 3.7565 0.0005

C7 ...H21B -x+1,-y+1,-z+1 3.9150 0.0006

C7 ...C20 -x+1,-y+1,-z+1 3.7220 0.0007

C7 ...H20A -x+1,-y+1,-z+1 3.1953 0.0005

C7 ...H20B -x+1,-y+1,-z+1 3.3651 0.0007

C7 ...H3A -x+2,-y+1,-z+1 3.4604 0.0005

C7 ...H11B -x+2,-y+1,-z+1 3.0728 0.0006

N3 ...C6 -x+2,-y+1,-z+1 3.6318 0.0005

N3 ...O4 -x+2,-y+1,-z+1 3.4882 0.0006

N3 ...C19 -x+1,-y+1,-z+1 3.8021 0.0006

N3 ...C7 -x+2,-y+1,-z+1 3.6923 0.0006

N3 ...N4 -x+1,-y+1,-z+1 3.4932 0.0005

N3 ...C5 -x+2,-y+1,-z+1 3.4698 0.0006

N3 ...H5 -x+2,-y+1,-z+1 3.3020 0.0005

N3 ...C21 -x+1,-y+1,-z+1 3.8914 0.0005

N3 ...H21B -x+1,-y+1,-z+1 3.8626 0.0006

N3 ...H21C -x+1,-y+1,-z+1 3.6339 0.0005

N3 ...C20 -x+1,-y+1,-z+1 3.6766 0.0006

N3 ...H20A -x+1,-y+1,-z+1 3.8882 0.0007

N3 ...H20B -x+1,-y+1,-z+1 3.1260 0.0005

N3 ...H11B -x+2,-y+1,-z+1 3.8831 0.0005

C15 ...C6 -x+2,-y+1,-z+1 3.8631 0.0007

C15 ...C19 -x+1,-y+1,-z+1 3.6026 0.0006

C15 ...C15 -x+1,-y+1,-z+1 3.8703 0.0006

C15 ...C4 -x+2,-y+1,-z+1 3.5228 0.0005

C15 ...H4 -x+2,-y+1,-z+1 3.7633 0.0005

C15 ...C18 -x+1,-y+1,-z+1 3.6393 0.0005

C15 ...H18 -x+1,-y+1,-z+1 3.9528 0.0005

C15 ...C17 -x+1,-y+1,-z+1 3.8808 0.0006

C15 ...C3 -x+2,-y+1,-z+1 3.8107 0.0006

C15 ...C11 -x+1,-y+1,-z+1 3.8499 0.0007

C15 ...H11 -x+1,-y+1,-z+1 3.8372 0.0007

C15 ...C5 -x+2,-y+1,-z+1 3.5723 0.0006

C15 ...H5 -x+2,-y+1,-z+1 3.8684 0.0006

C15 ...H21C -x+1,-y+1,-z+1 3.7852 0.0006

H15 ...C19 -x+1,-y+1,-z+1 3.9097 0.0007

H15 ...C4 -x+2,-y+1,-z+1 3.6871 0.0005

H15 ...H4 -x+2,-y+1,-z+1 3.9927 0.0005

H15 ...C10 -x+1,-y+1,-z+1 3.1814 0.0005

H15 ...H10 -x+1,-y+1,-z+1 3.3886 0.0005

H15 ...C12 -x+1,-y+1,-z+1 3.4591 0.0006

H15 ...H12 -x+1,-y+1,-z+1 3.8064 0.0007

H15 ...C18 -x+1,-y+1,-z+1 3.5966 0.0006

H15 ...H18 -x+1,-y+1,-z+1 3.7892 0.0006

H15 ...C9 -x+1,-y+1,-z+1 3.7987 0.0005

H15 ...C2 -x+2,-y+1,-z+1 3.8125 0.0006

H15 ...C17 -x+1,-y+1,-z+1 3.6912 0.0006

H15 ...H17 -x+1,-y+1,-z+1 3.9359 0.0006

H15 ...C3 -x+2,-y+1,-z+1 3.6339 0.0006

H15 ...H3 -x+2,-y+1,-z+1 3.9315 0.0007

H15 ...C11 -x+1,-y+1,-z+1 2.9885 0.0006

H15 ...H11 -x+1,-y+1,-z+1 3.0876 0.0006

H15 ...C5 -x+2,-y+1,-z+1 3.9458 0.0006

H15 ...H21C -x+1,-y+1,-z+1 3.9000 0.0007

N4 ...O4 -x+1,-y+1,-z+1 3.9417 0.0008

N4 ...O6 x,+y,+z-1 3.2224 0.0004

N4 ...N3 -x+1,-y+1,-z+1 3.4932 0.0005

N4 ...H4 -x+2,-y+1,-z+1 3.8745 0.0006

N4 ...C16 -x+1,-y+1,-z+1 3.5055 0.0006

N4 ...H16 -x+1,-y+1,-z+1 3.6165 0.0006

N4 ...H3 x-1,+y,+z-1 3.7232 0.0006

N4 ...H3A -x+1,-y+1,-z+1 3.4924 0.0005

C4 ...O5 -x+2,-y+1,-z+2 3.4546 0.0006

C4 ...N1 -x+2,-y+1,-z+2 3.6676 0.0005

C4 ...C8 -x+2,-y+1,-z+2 3.6904 0.0005

C4 ...C6 -x+2,-y+1,-z+2 3.5650 0.0006

C4 ...O6 -x+2,-y+1,-z+2 3.3883 0.0005

C4 ...C19 -x+2,-y+1,-z+1 3.6733 0.0006

C4 ...C15 -x+2,-y+1,-z+1 3.5228 0.0005

C4 ...H15 -x+2,-y+1,-z+1 3.6871 0.0005

C4 ...C4 -x+2,-y+1,-z+2 3.8274 0.0007

C4 ...C16 -x+2,-y+1,-z+1 3.8299 0.0007

C4 ...C2 -x+2,-y+1,-z+2 3.7812 0.0006

C4 ...C3 -x+2,-y+1,-z+2 3.8763 0.0007

C4 ...C5 -x+2,-y+1,-z+2 3.6483 0.0005

C4 ...H20A x+1,+y,+z+1 3.5120 0.0005

C4 ...H20C -x+2,-y+1,-z+1 3.6951 0.0007

C4 ...H10A x,+y+1,+z 3.7229 0.0007

C4 ...H10B x,+y+1,+z 3.9006 0.0006

H4 ...O5 -x+2,-y+1,-z+2 2.6107 0.0005

H4 ...O10 x,+y+1,+z 3.6273 0.0006

H4 ...N1 -x+2,-y+1,-z+2 3.5105 0.0005

H4 ...C8 -x+2,-y+1,-z+2 2.7685 0.0004

H4 ...C6 -x+2,-y+1,-z+2 3.5851 0.0005

H4 ...O6 -x+2,-y+1,-z+2 2.5113 0.0004

H4 ...C19 -x+2,-y+1,-z+1 3.5571 0.0005

H4 ...C15 -x+2,-y+1,-z+1 3.7633 0.0005

H4 ...H15 -x+2,-y+1,-z+1 3.9927 0.0005

H4 ...N4 -x+2,-y+1,-z+1 3.8745 0.0006

H4 ...C18 -x+2,-y+1,-z+1 3.8299 0.0007

H4 ...C2 -x+2,-y+1,-z+2 3.8014 0.0007

H4 ...C20 x+1,+y,+z+1 3.9416 0.0006

H4 ...H20A x+1,+y,+z+1 3.2481 0.0005

H4 ...H20C x+1,+y,+z+1 3.8762 0.0006

H4 ...H20C -x+2,-y+1,-z+1 3.5534 0.0006

H4 ...H10A x,+y+1,+z 3.0652 0.0006

H4 ...H10B x,+y+1,+z 3.4808 0.0005

C10 ...O1 x-1,+y,+z 3.9631 0.0008

C10 ...C8 -x+1,-y,-z+2 3.8201 0.0007

C10 ...O2 x-1,+y,+z 3.6105 0.0005

C10 ...C1 x-1,+y,+z 3.5815 0.0006

C10 ...H15 -x+1,-y+1,-z+1 3.1814 0.0005

C10 ...C10 -x+1,-y,-z+2 3.6564 0.0005

C10 ...H10 -x+1,-y,-z+2 3.7362 0.0006

C10 ...C9 -x+1,-y,-z+2 3.5858 0.0005

C10 ...C2 x-1,+y,+z 3.9524 0.0007

C10 ...H3 x-1,+y,+z 3.9587 0.0005

C10 ...C20 -x+1,-y+1,-z+1 3.7633 0.0007

C10 ...H20B -x+1,-y+1,-z+1 3.3099 0.0005

C10 ...H20C -x+1,-y+1,-z+1 3.3073 0.0007

H10 ...O1 x-1,+y,+z 3.4680 0.0007

H10 ...N2 -x+1,-y,-z+2 3.6781 0.0005

H10 ...C8 -x+1,-y,-z+2 3.8892 0.0007

H10 ...O2 x-1,+y,+z 2.7546 0.0004

H10 ...C1 x-1,+y,+z 2.8682 0.0006

H10 ...H15 -x+1,-y+1,-z+1 3.3886 0.0005

H10 ...C10 -x+1,-y,-z+2 3.7362 0.0006

H10 ...C9 -x+1,-y,-z+2 3.4816 0.0006

H10 ...C2 x-1,+y,+z 3.3108 0.0006

H10 ...C3 x-1,+y,+z 3.4591 0.0005

H10 ...H3 x-1,+y,+z 3.1817 0.0005

H10 ...C21 x,+y,+z+1 3.9660 0.0007

H10 ...H21A x,+y,+z+1 3.3013 0.0006

H10 ...H21B x,+y,+z+1 3.7681 0.0006

H10 ...C20 -x+1,-y+1,-z+1 3.8709 0.0006

H10 ...H20B -x+1,-y+1,-z+1 3.6387 0.0005

H10 ...H20C -x+1,-y+1,-z+1 3.2105 0.0006

C12 ...O8 -x+1,-y,-z+1 3.4842 0.0005

C12 ...O6 -x+1,-y,-z+2 3.9320 0.0006

C12 ...H15 -x+1,-y+1,-z+1 3.4591 0.0006

C12 ...H12 -x+1,-y,-z+1 3.7691 0.0007

C12 ...H18 -x+1,-y,-z+1 3.7201 0.0006

C12 ...C21 -x+1,-y,-z+1 3.8338 0.0007

C12 ...H21A -x+1,-y,-z+1 3.1502 0.0006

C12 ...H21C -x+1,-y,-z+1 3.6621 0.0006

C12 ...H20B -x+1,-y+1,-z+1 3.9705 0.0007

C12 ...H9A x-1,+y,+z 3.8886 0.0007

H12 ...O8 -x+1,-y,-z+1 2.6412 0.0004

H12 ...C14 -x+1,-y,-z+1 3.7566 0.0005

H12 ...H15 -x+1,-y+1,-z+1 3.8064 0.0007

H12 ...C12 -x+1,-y,-z+1 3.7691 0.0007

H12 ...H12 -x+1,-y,-z+1 2.9267 0.0005

H12 ...H18 -x+1,-y,-z+1 3.0897 0.0006

H12 ...C21 -x+1,-y,-z+1 3.7230 0.0006

H12 ...H21A -x+1,-y,-z+1 3.1555 0.0005

H12 ...H21C -x+1,-y,-z+1 3.3811 0.0006

H12 ...H9A x-1,+y,+z 3.3863 0.0006

C18 ...O6 x,+y,+z-1 3.8597 0.0007

C18 ...C15 -x+1,-y+1,-z+1 3.6393 0.0005

C18 ...H15 -x+1,-y+1,-z+1 3.5966 0.0006

C18 ...H4 -x+2,-y+1,-z+1 3.8299 0.0007

C18 ...C16 -x+1,-y+1,-z+1 3.8879 0.0006

C18 ...H16 -x+1,-y+1,-z+1 3.9952 0.0007

C18 ...C5 -x+2,-y+1,-z+1 3.9176 0.0006

C18 ...H5 -x+2,-y+1,-z+1 3.6562 0.0006

C18 ...H20B -x+1,-y+1,-z+1 3.8905 0.0007

C18 ...H10B -x+2,-y,-z+1 3.6990 0.0005

H18 ...O8 -x+1,-y,-z+1 3.9058 0.0006

H18 ...O6 x,+y,+z-1 3.6208 0.0007

H18 ...C15 -x+1,-y+1,-z+1 3.9528 0.0005

H18 ...H15 -x+1,-y+1,-z+1 3.7892 0.0006

H18 ...C12 -x+1,-y,-z+1 3.7201 0.0006

H18 ...H12 -x+1,-y,-z+1 3.0897 0.0006

H18 ...H16 -x+1,-y+1,-z+1 3.9348 0.0006

H18 ...H10A -x+2,-y,-z+1 3.9519 0.0005

H18 ...H10B -x+2,-y,-z+1 3.5043 0.0005

C9 ...O2 -x+2,-y,-z+2 3.8680 0.0006

C9 ...H15 -x+1,-y+1,-z+1 3.7987 0.0005

C9 ...C10 -x+1,-y,-z+2 3.5858 0.0005

C9 ...H10 -x+1,-y,-z+2 3.4816 0.0006

C9 ...C11 -x+1,-y,-z+2 3.9742 0.0006

C9 ...C20 -x+1,-y+1,-z+1 3.6121 0.0007

C9 ...H20A -x+1,-y+1,-z+1 3.8805 0.0008

C9 ...H20B -x+1,-y+1,-z+1 3.0583 0.0005

C9 ...H20C -x+1,-y+1,-z+1 3.3947 0.0006

C16 ...O9 -x+2,-y+1,-z+1 3.4607 0.0006

C16 ...N1 -x+2,-y+1,-z+1 3.7848 0.0005

C16 ...C6 -x+2,-y+1,-z+1 3.3454 0.0005

C16 ...O4 -x+2,-y+1,-z+1 3.9824 0.0008

C16 ...C19 -x+1,-y+1,-z+1 3.5685 0.0005

C16 ...C7 -x+2,-y+1,-z+1 3.7467 0.0007

C16 ...N4 -x+1,-y+1,-z+1 3.5055 0.0006

C16 ...C4 -x+2,-y+1,-z+1 3.8299 0.0007

C16 ...C18 -x+1,-y+1,-z+1 3.8879 0.0006

C16 ...C5 -x+2,-y+1,-z+1 3.3691 0.0005

C16 ...H5 -x+2,-y+1,-z+1 3.5590 0.0005

C16 ...C21 -x+1,-y+1,-z+1 3.6594 0.0006

C16 ...H21B -x+1,-y+1,-z+1 3.8566 0.0007

C16 ...H21C -x+1,-y+1,-z+1 3.1032 0.0004

C16 ...H20B -x+1,-y+1,-z+1 3.8514 0.0007

C16 ...H9A -x+2,-y+1,-z+1 3.6619 0.0007

C16 ...H9B -x+2,-y+1,-z+1 3.5232 0.0005

H16 ...O3 -x+2,-y+1,-z+1 3.9111 0.0007

H16 ...O8 x,+y+1,+z 3.8346 0.0007

H16 ...O9 -x+2,-y+1,-z+1 2.5601 0.0004

H16 ...N1 -x+2,-y+1,-z+1 3.4751 0.0006

H16 ...O11 -x+2,-y+1,-z+1 3.8182 0.0005

H16 ...C6 -x+2,-y+1,-z+1 3.2554 0.0005

H16 ...O4 -x+2,-y+1,-z+1 3.9481 0.0007

H16 ...C19 -x+1,-y+1,-z+1 3.8433 0.0006

H16 ...C7 -x+2,-y+1,-z+1 3.5090 0.0006

H16 ...N4 -x+1,-y+1,-z+1 3.6165 0.0006

H16 ...C18 -x+1,-y+1,-z+1 3.9952 0.0007

H16 ...H18 -x+1,-y+1,-z+1 3.9348 0.0006

H16 ...C11 -x+1,-y+1,-z+1 3.8873 0.0005

H16 ...H11 -x+1,-y+1,-z+1 3.4883 0.0005

H16 ...C5 -x+2,-y+1,-z+1 3.6469 0.0005

H16 ...H5 -x+2,-y+1,-z+1 3.9650 0.0005

H16 ...C21 -x+1,-y+1,-z+1 3.3892 0.0006

H16 ...H21B -x+1,-y+1,-z+1 3.5309 0.0007

H16 ...H21C -x+1,-y+1,-z+1 2.6927 0.0004

H16 ...H9A -x+2,-y+1,-z+1 2.7344 0.0005

H16 ...H9B -x+2,-y+1,-z+1 2.6534 0.0004

H16 ...H11A -x+2,-y+1,-z+1 3.8248 0.0005

H16 ...H11B -x+2,-y+1,-z+1 3.5340 0.0005

C2 ...O10 -x+2,-y,-z+2 3.9820 0.0005

C2 ...H15 -x+2,-y+1,-z+1 3.8125 0.0006

C2 ...C4 -x+2,-y+1,-z+2 3.7812 0.0006

C2 ...H4 -x+2,-y+1,-z+2 3.8014 0.0007

C2 ...C10 x+1,+y,+z 3.9524 0.0007

C2 ...H10 x+1,+y,+z 3.3108 0.0006

C2 ...H11 x+1,+y,+z 3.4881 0.0004

C2 ...C5 -x+2,-y+1,-z+2 3.6267 0.0005

C2 ...H5 -x+2,-y+1,-z+2 3.5107 0.0005

C2 ...H10A -x+2,-y,-z+2 3.8146 0.0005

C17 ...C15 -x+1,-y+1,-z+1 3.8808 0.0006

C17 ...H15 -x+1,-y+1,-z+1 3.6912 0.0006

C17 ...C5 -x+2,-y+1,-z+1 3.7120 0.0006

C17 ...H5 -x+2,-y+1,-z+1 3.3226 0.0005

C17 ...C20 -x+1,-y+1,-z+1 3.9559 0.0007

C17 ...H20B -x+1,-y+1,-z+1 3.1679 0.0006

C17 ...H10B -x+2,-y,-z+1 3.6497 0.0005

H17 ...H15 -x+1,-y+1,-z+1 3.9359 0.0006

H17 ...H5 -x+2,-y+1,-z+1 3.5959 0.0006

H17 ...H20B -x+1,-y+1,-z+1 3.1725 0.0005

H17 ...H10B -x+2,-y,-z+1 3.4137 0.0005

C3 ...C6 -x+2,-y+1,-z+2 3.6428 0.0005

C3 ...C15 -x+2,-y+1,-z+1 3.8107 0.0006

C3 ...H15 -x+2,-y+1,-z+1 3.6339 0.0006

C3 ...C4 -x+2,-y+1,-z+2 3.8763 0.0007

C3 ...H10 x+1,+y,+z 3.4591 0.0005

C3 ...C5 -x+2,-y+1,-z+2 3.4409 0.0005

C3 ...H5 -x+2,-y+1,-z+2 3.4920 0.0005

C3 ...H21B x+1,+y,+z+1 3.5902 0.0006

C3 ...C20 x+1,+y,+z+1 3.8523 0.0005

C3 ...H20A x+1,+y,+z+1 2.9488 0.0004

C3 ...H20C -x+2,-y+1,-z+1 3.4965 0.0007

H3 ...C6 -x+2,-y+1,-z+2 3.6928 0.0005

H3 ...O4 -x+2,-y+1,-z+2 3.7569 0.0006

H3 ...O6 -x+2,-y+1,-z+2 3.9545 0.0007

H3 ...C7 -x+2,-y+1,-z+2 3.7565 0.0005

H3 ...H15 -x+2,-y+1,-z+1 3.9315 0.0007

H3 ...N4 x+1,+y,+z+1 3.7232 0.0006

H3 ...C10 x+1,+y,+z 3.9587 0.0005

H3 ...H10 x+1,+y,+z 3.1817 0.0005

H3 ...C5 -x+2,-y+1,-z+2 3.6587 0.0006

H3 ...H5 -x+2,-y+1,-z+2 3.5805 0.0006

H3 ...C21 x+1,+y,+z+1 3.4645 0.0005

H3 ...H21A x+1,+y,+z+1 3.6010 0.0005

H3 ...H21B x+1,+y,+z+1 2.7502 0.0005

H3 ...C20 x+1,+y,+z+1 2.9941 0.0004

H3 ...H20A x+1,+y,+z+1 2.0958 0.0003

H3 ...H20B x+1,+y,+z+1 3.6180 0.0005

H3 ...H20C x+1,+y,+z+1 3.2132 0.0005

H3 ...H20C -x+2,-y+1,-z+1 3.2190 0.0005

C11 ...O1 x-1,+y,+z 3.7383 0.0006

C11 ...O5 -x+1,-y,-z+2 3.9621 0.0005

C11 ...O8 -x+1,-y,-z+1 3.9579 0.0006

C11 ...O9 x-1,+y,+z 3.9998 0.0006

C11 ...O10 x-1,+y,+z 3.8764 0.0006

C11 ...C8 -x+1,-y,-z+2 3.6511 0.0006

C11 ...C1 x-1,+y,+z 3.7499 0.0005

C11 ...O6 -x+1,-y,-z+2 3.7777 0.0007

C11 ...C15 -x+1,-y+1,-z+1 3.8499 0.0007

C11 ...H15 -x+1,-y+1,-z+1 2.9885 0.0006

C11 ...C9 -x+1,-y,-z+2 3.9742 0.0006

C11 ...H16 -x+1,-y+1,-z+1 3.8873 0.0005

C11 ...H21A -x+1,-y,-z+1 3.8258 0.0007

C11 ...H20B -x+1,-y+1,-z+1 3.7724 0.0006

C11 ...H10A x-1,+y,+z 3.6011 0.0005

C11 ...H9A x-1,+y,+z 3.6716 0.0005

H11 ...O1 x-1,+y,+z 3.0081 0.0005

H11 ...O5 -x+1,-y,-z+2 3.5975 0.0005

H11 ...O8 -x+1,-y,-z+1 3.5886 0.0006

H11 ...O9 x-1,+y,+z 3.1958 0.0005

H11 ...O10 x-1,+y,+z 3.1020 0.0005

H11 ...N1 x-1,+y,+z 3.7396 0.0006

H11 ...C8 -x+1,-y,-z+2 3.5918 0.0006

H11 ...O2 x-1,+y,+z 3.8475 0.0007

H11 ...C1 x-1,+y,+z 3.2019 0.0005

H11 ...O6 -x+1,-y,-z+2 3.8538 0.0007

H11 ...C15 -x+1,-y+1,-z+1 3.8372 0.0007

H11 ...H15 -x+1,-y+1,-z+1 3.0876 0.0006

H11 ...H16 -x+1,-y+1,-z+1 3.4883 0.0005

H11 ...C2 x-1,+y,+z 3.4881 0.0004

H11 ...H10A x-1,+y,+z 2.9265 0.0004

H11 ...H10B x-1,+y,+z 3.5336 0.0005

H11 ...H9A x-1,+y,+z 2.9509 0.0004

H11 ...H9B x-1,+y,+z 3.9163 0.0006

C5 ...O10 x,+y+1,+z 3.9403 0.0008

C5 ...O11 -x+2,-y+1,-z+1 3.5808 0.0005

C5 ...C19 -x+2,-y+1,-z+1 3.9029 0.0007

C5 ...N3 -x+2,-y+1,-z+1 3.4698 0.0006

C5 ...C15 -x+2,-y+1,-z+1 3.5723 0.0006

C5 ...H15 -x+2,-y+1,-z+1 3.9458 0.0006

C5 ...C4 -x+2,-y+1,-z+2 3.6483 0.0005

C5 ...C18 -x+2,-y+1,-z+1 3.9176 0.0006

C5 ...C16 -x+2,-y+1,-z+1 3.3691 0.0005

C5 ...H16 -x+2,-y+1,-z+1 3.6469 0.0005

C5 ...C2 -x+2,-y+1,-z+2 3.6267 0.0005

C5 ...C17 -x+2,-y+1,-z+1 3.7120 0.0006

C5 ...C3 -x+2,-y+1,-z+2 3.4409 0.0005

C5 ...H3 -x+2,-y+1,-z+2 3.6587 0.0006

C5 ...C5 -x+2,-y+1,-z+2 3.9762 0.0007

C5 ...H3A -x+2,-y+1,-z+1 3.8419 0.0008

C5 ...H10A x,+y+1,+z 3.7885 0.0007

C5 ...H10B x,+y+1,+z 3.5115 0.0007

C5 ...H11B -x+2,-y+1,-z+1 3.0925 0.0004

H5 ...O5 -x+2,-y+1,-z+2 3.9859 0.0005

H5 ...O10 x,+y+1,+z 3.1920 0.0006

H5 ...O2 -x+2,-y+1,-z+2 3.7055 0.0005

H5 ...O11 -x+2,-y+1,-z+1 2.6952 0.0004

H5 ...C1 -x+2,-y+1,-z+2 3.7441 0.0005

H5 ...C19 -x+2,-y+1,-z+1 3.9744 0.0007

H5 ...N3 -x+2,-y+1,-z+1 3.3020 0.0005

H5 ...C15 -x+2,-y+1,-z+1 3.8684 0.0006

H5 ...C18 -x+2,-y+1,-z+1 3.6562 0.0006

H5 ...C16 -x+2,-y+1,-z+1 3.5590 0.0005

H5 ...H16 -x+2,-y+1,-z+1 3.9650 0.0005

H5 ...C2 -x+2,-y+1,-z+2 3.5107 0.0005

H5 ...C17 -x+2,-y+1,-z+1 3.3226 0.0005

H5 ...H17 -x+2,-y+1,-z+1 3.5959 0.0006

H5 ...C3 -x+2,-y+1,-z+2 3.4920 0.0005

H5 ...H3 -x+2,-y+1,-z+2 3.5805 0.0006

H5 ...H3A -x+2,-y+1,-z+1 3.6350 0.0006

H5 ...H10A x,+y+1,+z 3.1939 0.0005

H5 ...H10B x,+y+1,+z 2.6971 0.0005

H5 ...H11A -x+2,-y+1,-z+1 3.3015 0.0004

H5 ...H11B -x+2,-y+1,-z+1 2.2893 0.0003

C21 ...C13 -x+1,-y,-z+1 3.7322 0.0007

C21 ...O8 -x+1,-y,-z+1 3.5310 0.0005

C21 ...O2 x-1,+y,+z-1 3.3953 0.0004

C21 ...O4 -x+1,-y+1,-z+1 3.7918 0.0006

C21 ...O6 x,+y,+z-1 3.0728 0.0005

C21 ...C14 -x+1,-y,-z+1 3.5375 0.0006

C21 ...N3 -x+1,-y+1,-z+1 3.8914 0.0005

C21 ...H10 x,+y,+z-1 3.9660 0.0007

C21 ...C12 -x+1,-y,-z+1 3.8338 0.0007

C21 ...H12 -x+1,-y,-z+1 3.7230 0.0006

C21 ...C16 -x+1,-y+1,-z+1 3.6594 0.0006

C21 ...H16 -x+1,-y+1,-z+1 3.3892 0.0006

C21 ...H3 x-1,+y,+z-1 3.4645 0.0005

C21 ...H3A -x+1,-y+1,-z+1 3.6886 0.0005

C21 ...H11A x-1,+y,+z 3.6241 0.0006

C21 ...H11B x-1,+y,+z 3.6709 0.0007

H21A ...C13 -x+1,-y,-z+1 3.2122 0.0006

H21A ...O8 -x+1,-y,-z+1 3.5729 0.0005

H21A ...N2 -x+1,-y,-z+1 3.9141 0.0007

H21A ...C8 x,+y,+z-1 3.3825 0.0005

H21A ...O2 x-1,+y,+z-1 3.2661 0.0005

H21A ...O6 x,+y,+z-1 2.2884 0.0003

H21A ...C14 -x+1,-y,-z+1 3.4125 0.0005

H21A ...H10 x,+y,+z-1 3.3013 0.0006

H21A ...C12 -x+1,-y,-z+1 3.1502 0.0006

H21A ...H12 -x+1,-y,-z+1 3.1555 0.0005

H21A ...H3 x-1,+y,+z-1 3.6010 0.0005

H21A ...C11 -x+1,-y,-z+1 3.8258 0.0007

H21B ...O7 -x+1,-y,-z+1 3.7368 0.0006

H21B ...C13 -x+1,-y,-z+1 3.8597 0.0008

H21B ...O8 -x+1,-y,-z+1 3.7272 0.0006

H21B ...O2 x-1,+y,+z-1 2.6950 0.0003

H21B ...O11 x-1,+y,+z 3.3719 0.0006

H21B ...C1 x-1,+y,+z-1 3.7222 0.0005

H21B ...O4 -x+1,-y+1,-z+1 3.1171 0.0004

H21B ...O6 x,+y,+z-1 3.5084 0.0005

H21B ...C14 -x+1,-y,-z+1 3.5237 0.0006

H21B ...C7 -x+1,-y+1,-z+1 3.9150 0.0006

H21B ...N3 -x+1,-y+1,-z+1 3.8626 0.0006

H21B ...H10 x,+y,+z-1 3.7681 0.0006

H21B ...C16 -x+1,-y+1,-z+1 3.8566 0.0007

H21B ...H16 -x+1,-y+1,-z+1 3.5309 0.0007

H21B ...C3 x-1,+y,+z-1 3.5902 0.0006

H21B ...H3 x-1,+y,+z-1 2.7502 0.0005

H21B ...H3A -x+1,-y+1,-z+1 3.4472 0.0005

H21B ...H9B x-1,+y,+z 3.9842 0.0006

H21B ...H11A x-1,+y,+z 3.0116 0.0005

H21B ...H11B x-1,+y,+z 2.9134 0.0005

H21C ...O7 -x+1,-y,-z+1 3.7631 0.0006

H21C ...C13 -x+1,-y,-z+1 3.5698 0.0006

H21C ...O8 -x+1,-y,-z+1 2.8186 0.0005

H21C ...O9 x-1,+y,+z 3.6663 0.0005

H21C ...O2 x-1,+y,+z-1 3.8552 0.0006

H21C ...O11 x-1,+y,+z 3.8669 0.0008

H21C ...O4 -x+1,-y+1,-z+1 3.9075 0.0006

H21C ...O6 x,+y,+z-1 3.7855 0.0006

H21C ...C14 -x+1,-y,-z+1 3.1108 0.0005

H21C ...N3 -x+1,-y+1,-z+1 3.6339 0.0005

H21C ...C15 -x+1,-y+1,-z+1 3.7852 0.0006

H21C ...H15 -x+1,-y+1,-z+1 3.9000 0.0007

H21C ...C12 -x+1,-y,-z+1 3.6621 0.0006

H21C ...H12 -x+1,-y,-z+1 3.3811 0.0006

H21C ...C16 -x+1,-y+1,-z+1 3.1032 0.0004

H21C ...H16 -x+1,-y+1,-z+1 2.6927 0.0004

H21C ...H3A -x+1,-y+1,-z+1 3.5248 0.0005

H21C ...H9A x-1,+y,+z 3.2446 0.0004

H21C ...H9B x-1,+y,+z 3.6030 0.0006

H21C ...H11A x-1,+y,+z 3.3812 0.0006

H21C ...H11B x-1,+y,+z 3.5815 0.0007

C20 ...O3 -x+1,-y+1,-z+1 3.6810 0.0006

C20 ...C8 -x+1,-y+1,-z+1 3.7053 0.0005

C20 ...O4 -x+1,-y+1,-z+1 3.5852 0.0006

C20 ...O6 x,+y,+z-1 3.7140 0.0005

C20 ...O6 -x+1,-y+1,-z+1 3.6976 0.0006

C20 ...C7 -x+1,-y+1,-z+1 3.7220 0.0007

C20 ...N3 -x+1,-y+1,-z+1 3.6766 0.0006

C20 ...H4 x-1,+y,+z-1 3.9416 0.0006

C20 ...C10 -x+1,-y+1,-z+1 3.7633 0.0007

C20 ...H10 -x+1,-y+1,-z+1 3.8709 0.0006

C20 ...C9 -x+1,-y+1,-z+1 3.6121 0.0007

C20 ...C17 -x+1,-y+1,-z+1 3.9559 0.0007

C20 ...C3 x-1,+y,+z-1 3.8523 0.0005

C20 ...H3 x-1,+y,+z-1 2.9941 0.0004

C20 ...H20C -x+1,-y+1,-z 3.8400 0.0007

C20 ...H3A -x+1,-y+1,-z+1 3.5140 0.0005

H20A ...O3 -x+1,-y+1,-z+1 3.4088 0.0005

H20A ...C8 -x+1,-y+1,-z+1 3.6272 0.0006

H20A ...O2 x-1,+y,+z-1 3.8996 0.0006

H20A ...C6 -x+1,-y+1,-z+1 3.9434 0.0008

H20A ...O4 -x+1,-y+1,-z+1 3.0896 0.0005

H20A ...O6 x,+y,+z-1 3.8147 0.0005

H20A ...O6 -x+1,-y+1,-z+1 3.6034 0.0005

H20A ...C7 -x+1,-y+1,-z+1 3.1953 0.0005

H20A ...N3 -x+1,-y+1,-z+1 3.8882 0.0007

H20A ...C4 x-1,+y,+z-1 3.5120 0.0005

H20A ...H4 x-1,+y,+z-1 3.2481 0.0005

H20A ...C9 -x+1,-y+1,-z+1 3.8805 0.0008

H20A ...C3 x-1,+y,+z-1 2.9488 0.0004

H20A ...H3 x-1,+y,+z-1 2.0958 0.0003

H20A ...H20C -x+1,-y+1,-z 3.6441 0.0006

H20A ...H3A -x+1,-y+1,-z+1 3.5043 0.0006

H20B ...O3 -x+1,-y+1,-z+1 3.0551 0.0005

H20B ...C13 -x+1,-y+1,-z+1 3.7605 0.0007

H20B ...N2 -x+1,-y+1,-z+1 3.3449 0.0006

H20B ...C8 -x+1,-y+1,-z+1 3.4467 0.0005

H20B ...O4 -x+1,-y+1,-z+1 3.3695 0.0006

H20B ...O6 -x+1,-y+1,-z+1 3.7351 0.0007

H20B ...C7 -x+1,-y+1,-z+1 3.3651 0.0007

H20B ...N3 -x+1,-y+1,-z+1 3.1260 0.0005

H20B ...C10 -x+1,-y+1,-z+1 3.3099 0.0005

H20B ...H10 -x+1,-y+1,-z+1 3.6387 0.0005

H20B ...C12 -x+1,-y+1,-z+1 3.9705 0.0007

H20B ...C18 -x+1,-y+1,-z+1 3.8905 0.0007

H20B ...C9 -x+1,-y+1,-z+1 3.0583 0.0005

H20B ...C16 -x+1,-y+1,-z+1 3.8514 0.0007

H20B ...C17 -x+1,-y+1,-z+1 3.1679 0.0006

H20B ...H17 -x+1,-y+1,-z+1 3.1725 0.0005

H20B ...H3 x-1,+y,+z-1 3.6180 0.0005

H20B ...C11 -x+1,-y+1,-z+1 3.7724 0.0006

H20B ...H3A -x+1,-y+1,-z+1 3.0489 0.0004

H20C ...C8 -x+1,-y+1,-z+1 3.4437 0.0005

H20C ...O6 x,+y,+z-1 3.4301 0.0006

H20C ...O6 -x+1,-y+1,-z+1 3.1885 0.0004

H20C ...C4 -x+2,-y+1,-z+1 3.6951 0.0007

H20C ...H4 x-1,+y,+z-1 3.8762 0.0006

H20C ...H4 -x+2,-y+1,-z+1 3.5534 0.0006

H20C ...C10 -x+1,-y+1,-z+1 3.3073 0.0007

H20C ...H10 -x+1,-y+1,-z+1 3.2105 0.0006

H20C ...C9 -x+1,-y+1,-z+1 3.3947 0.0006

H20C ...C3 -x+2,-y+1,-z+1 3.4965 0.0007

H20C ...H3 x-1,+y,+z-1 3.2132 0.0005

H20C ...H3 -x+2,-y+1,-z+1 3.2190 0.0005

H20C ...C20 -x+1,-y+1,-z 3.8400 0.0007

H20C ...H20A -x+1,-y+1,-z 3.6441 0.0006

H20C ...H20C -x+1,-y+1,-z 3.1833 0.0006

H3A ...O11 -x+2,-y+1,-z+1 3.7618 0.0006

H3A ...C6 -x+2,-y+1,-z+1 3.7637 0.0007

H3A ...O4 -x+2,-y+1,-z+1 3.1490 0.0005

H3A ...C7 -x+2,-y+1,-z+1 3.4604 0.0005

H3A ...N4 -x+1,-y+1,-z+1 3.4924 0.0005

H3A ...C5 -x+2,-y+1,-z+1 3.8419 0.0008

H3A ...H5 -x+2,-y+1,-z+1 3.6350 0.0006

H3A ...C21 -x+1,-y+1,-z+1 3.6886 0.0005

H3A ...H21B -x+1,-y+1,-z+1 3.4472 0.0005

H3A ...H21C -x+1,-y+1,-z+1 3.5248 0.0005

H3A ...C20 -x+1,-y+1,-z+1 3.5140 0.0005

H3A ...H20A -x+1,-y+1,-z+1 3.5043 0.0006

H3A ...H20B -x+1,-y+1,-z+1 3.0489 0.0004

H3A ...H3A -x+2,-y+1,-z+1 3.8070 0.0008

H3A ...H9B -x+2,-y+1,-z+1 3.6911 0.0007

H3A ...H11B -x+2,-y+1,-z+1 3.1028 0.0004

H10A ...La1 -x+2,-y,-z+2 3.6624 0.0007

H10A ...O1 -x+2,-y,-z+2 3.0104 0.0005

H10A ...O5 -x+2,-y,-z+2 1.9641 0.0003

H10A ...N1 -x+2,-y,-z+2 3.8665 0.0005

H10A ...C8 -x+2,-y,-z+2 2.7639 0.0004

H10A ...O2 -x+2,-y,-z+2 3.5727 0.0007

H10A ...O11 -x+2,-y,-z+1 3.6759 0.0005

H10A ...C1 -x+2,-y,-z+2 3.2117 0.0006

H10A ...O6 -x+2,-y,-z+2 3.1092 0.0005

H10A ...C4 x,+y-1,+z 3.7229 0.0007

H10A ...H4 x,+y-1,+z 3.0652 0.0006

H10A ...H18 -x+2,-y,-z+1 3.9519 0.0005

H10A ...C2 -x+2,-y,-z+2 3.8146 0.0005

H10A ...C11 x+1,+y,+z 3.6011 0.0005

H10A ...H11 x+1,+y,+z 2.9265 0.0004

H10A ...C5 x,+y-1,+z 3.7885 0.0007

H10A ...H5 x,+y-1,+z 3.1939 0.0005

H10A ...H11A -x+2,-y,-z+1 3.7540 0.0005

H10A ...H11B -x+2,-y,-z+1 3.9904 0.0005

H10B ...O1 -x+2,-y,-z+2 3.6256 0.0006

H10B ...O5 -x+2,-y,-z+2 3.2333 0.0006

H10B ...O8 -x+2,-y,-z+1 3.2287 0.0005

H10B ...C8 -x+2,-y,-z+2 3.9148 0.0006

H10B ...O2 -x+2,-y,-z+2 3.3479 0.0006

H10B ...O11 -x+2,-y,-z+1 2.3984 0.0003

H10B ...C1 -x+2,-y,-z+2 3.4571 0.0005

H10B ...O6 -x+2,-y,-z+2 3.9417 0.0006

H10B ...C14 -x+2,-y,-z+1 3.8623 0.0007

H10B ...C4 x,+y-1,+z 3.9006 0.0006

H10B ...H4 x,+y-1,+z 3.4808 0.0005

H10B ...C18 -x+2,-y,-z+1 3.6990 0.0005

H10B ...H18 -x+2,-y,-z+1 3.5043 0.0005

H10B ...C17 -x+2,-y,-z+1 3.6497 0.0005

H10B ...H17 -x+2,-y,-z+1 3.4137 0.0005

H10B ...H11 x+1,+y,+z 3.5336 0.0005

H10B ...C5 x,+y-1,+z 3.5115 0.0007

H10B ...H5 x,+y-1,+z 2.6971 0.0005

H10B ...H11A -x+2,-y,-z+1 2.5500 0.0004

H10B ...H11B -x+2,-y,-z+1 2.8411 0.0004

H9A ...O7 -x+2,-y,-z+1 2.9454 0.0005

H9A ...O8 -x+2,-y,-z+1 1.9384 0.0002

H9A ...O11 -x+2,-y,-z+1 3.9433 0.0007

H9A ...C14 -x+2,-y,-z+1 2.7147 0.0004

H9A ...C12 x+1,+y,+z 3.8886 0.0007

H9A ...H12 x+1,+y,+z 3.3863 0.0006

H9A ...C16 -x+2,-y+1,-z+1 3.6619 0.0007

H9A ...H16 -x+2,-y+1,-z+1 2.7344 0.0005

H9A ...C11 x+1,+y,+z 3.6716 0.0005

H9A ...H11 x+1,+y,+z 2.9509 0.0004

H9A ...H21C x+1,+y,+z 3.2446 0.0004

H9A ...H11A -x+2,-y,-z+1 3.7292 0.0006

H9B ...O7 -x+2,-y,-z+1 3.2047 0.0005

H9B ...O8 -x+2,-y,-z+1 2.9953 0.0004

H9B ...O4 -x+2,-y+1,-z+1 3.7770 0.0006

H9B ...C14 -x+2,-y,-z+1 3.4160 0.0004

H9B ...C16 -x+2,-y+1,-z+1 3.5232 0.0005

H9B ...H16 -x+2,-y+1,-z+1 2.6534 0.0004

H9B ...H11 x+1,+y,+z 3.9163 0.0006

H9B ...H21B x+1,+y,+z 3.9842 0.0006

H9B ...H21C x+1,+y,+z 3.6030 0.0006

H9B ...H3A -x+2,-y+1,-z+1 3.6911 0.0007

H9B ...H11A -x+2,-y,-z+1 3.8570 0.0007

H11A ...La1 -x+2,-y,-z+1 3.6711 0.0005

H11A ...O7 -x+2,-y,-z+1 2.0065 0.0003

H11A ...C13 -x+2,-y,-z+1 3.9275 0.0006

H11A ...O8 -x+2,-y,-z+1 3.1073 0.0004

H11A ...O9 -x+2,-y,-z+1 3.8341 0.0006

H11A ...O10 -x+2,-y,-z+1 3.0155 0.0004

H11A ...O2 x,+y,+z-1 2.9723 0.0005

H11A ...C1 x,+y,+z-1 3.8904 0.0008

H11A ...O4 -x+2,-y+1,-z+1 3.3706 0.0007

H11A ...C14 -x+2,-y,-z+1 2.7286 0.0004

H11A ...H16 -x+2,-y+1,-z+1 3.8248 0.0005

H11A ...H5 -x+2,-y+1,-z+1 3.3015 0.0004

H11A ...C21 x+1,+y,+z 3.6241 0.0006

H11A ...H21B x+1,+y,+z 3.0116 0.0005

H11A ...H21C x+1,+y,+z 3.3812 0.0006

H11A ...H10A -x+2,-y,-z+1 3.7540 0.0005

H11A ...H10B -x+2,-y,-z+1 2.5500 0.0004

H11A ...H9A -x+2,-y,-z+1 3.7292 0.0006

H11A ...H9B -x+2,-y,-z+1 3.8570 0.0007

H11B ...O7 -x+2,-y,-z+1 3.4301 0.0006

H11B ...O10 -x+2,-y,-z+1 3.4683 0.0004

H11B ...O2 x,+y,+z-1 3.3996 0.0005

H11B ...C6 -x+2,-y+1,-z+1 3.4998 0.0005

H11B ...O4 -x+2,-y+1,-z+1 2.0033 0.0004

H11B ...C7 -x+2,-y+1,-z+1 3.0728 0.0006

H11B ...N3 -x+2,-y+1,-z+1 3.8831 0.0005

H11B ...H16 -x+2,-y+1,-z+1 3.5340 0.0005

H11B ...C5 -x+2,-y+1,-z+1 3.0925 0.0004

H11B ...H5 -x+2,-y+1,-z+1 2.2893 0.0003

H11B ...C21 x+1,+y,+z 3.6709 0.0007

H11B ...H21B x+1,+y,+z 2.9134 0.0005

H11B ...H21C x+1,+y,+z 3.5815 0.0007

H11B ...H3A -x+2,-y+1,-z+1 3.1028 0.0004

H11B ...H10A -x+2,-y,-z+1 3.9904 0.0005

H11B ...H10B -x+2,-y,-z+1 2.8411 0.0004

Number of contacts: 839

S20. Possible hydrogen bonds, for (1)

Donor-H Donor...Acceptor H...Acceptor Donor-H......Acceptor O9 -H9A O9 ...O10 ( 0) H9A ...O10 ( 0) O9 -H9A ...O10 ( 0) 0.843(.000) 2.937(.000) 2.768(.000) 93.11( 0.01) 0.938 2.764 91.15 (**) O9 -H9B O9 ...O3 ( 0) H9B ...O3 ( 0) O9 -H9B ...O3 ( 0) 0.754(.000) 2.918(.000) 2.680(.000) 100.96( 0.02) 0.938 2.651 97.05 (**) O9 -H9B O9 ...O7 ( 0) H9B ...O7 ( 0) O9 -H9B ...O7 ( 0) 0.754(.000) 3.035(.000) 2.844(.000) 97.40( 0.02) 0.938 2.826 93.70 (**) O9 -H9B O9 ...O11 ( 0) H9B ...O11 ( 0) O9 -H9B ...O11 ( 0) 0.754(.000) 2.832(.000) 2.100(.000) 163.94( 0.02) 0.938 1.924 162.43 (**) O10 -H10A O10 ...O1 ( 0) H10A ...O1 ( 0) O10 -H10A ...O1 ( 0) 0.852(.000) 2.924(.000) 2.707(.000) 96.15( 0.01) 0.938 2.700 94.35 (**) O11 -H11A O11 ...O9 ( 0) H11A ...O9 ( 0) O11 -H11A ...O9 ( 0) 0.933(.000) 2.832(.000) 2.686(.001) 89.28( 0.01) 0.938 2.686 89.18 (**) N3 -H3A N3 ...O3 ( 0) H3A ...O3 ( 0) N3 -H3A ...O3 ( 0) 0.891(.000) 3.259(.000) 2.728(.000) 119.36( 0.02) 1.030 2.663 116.75 (**) N3 -H3A N3 ...O4 ( 0) H3A ...O4 ( 0) N3 -H3A ...O4 ( 0) 0.891(.000) 2.712(.000) 1.830(.000) 169.86( 0.02) 1.030 1.693 169.03 (**)C10 -H10 C10 ...O6 ( 0) H10 ...O6 ( 0) C10 -H10 ...O6 ( 0) 0.930(.000) 2.864(.000) 2.624(.000) 95.29( 0.01) 1.080 2.615 92.02 (**) C12 -H12 C12 ...O8 ( 0) H12 ...O8 ( 0) C12 -H12 ...O8 ( 0) 0.930(.000) 2.876(.000) 2.632(.000) 95.59( 0.01) 1.080 2.622 92.33 (**) C17 -H17 C17 ...O3 ( 0) H17 ...O3 ( 0) C17 -H17 ...O3 ( 0) 0.930(.000) 3.277(.000) 2.683(.000) 122.37( 0.02) 1.080 2.606 119.59 (**) C17 -H17 C17 ...O11 ( 0) H17 ...O11 ( 0) C17 -H17 ...O11 ( 0) 0.930(.000) 3.341(.001) 2.874(.000) 112.39( 0.02) 1.080 2.820 109.57 (**) C3 -H3 C3 ...O2 ( 0) H3 ...O2 ( 0) C3 -H3 ...O2 ( 0) 0.930(.000) 2.913(.000) 2.680(.000) 95.04( 0.01) 1.080 2.671 91.83 (**) C5 -H5 C5 ...O4 ( 0) H5 ...O4 ( 0) C5 -H5 ...O4 ( 0) 0.930(.000) 2.846(.000) 2.589(.000) 96.35( 0.01) 1.080 2.577 93.03 (**) C4 -H4 C4 ...O5 ( 1) H4 ...O5 ( 1) C4 -H4 ...O5 ( 1) 0.930(.000) 3.455(.001) 2.611(.000) 151.17( 0.01)

C4 -H4 C4 ...O6 ( 1) H4 ...O6 ( 1) C4 -H4 ...O6 ( 1) 0.930(.000) 3.388(.000) 2.511(.000) 157.31( 0.01) 1.080 2.374 155.91 (**) C10 -H10 C10 ...O2 ( 2) H10 ...O2 ( 2) C10 -H10 ...O2 ( 2) 0.930(.000) 3.611(.001) 2.755(.000) 153.43( 0.02) 1.080 2.621 151.97 (**) C12 -H12 C12 ...O8 ( 3) H12 ...O8 ( 3) C12 -H12 ...O8 ( 3) 0.930(.000) 3.484(.000) 2.641(.000) 151.05( 0.02) 1.080 2.511 149.40 (**) C21 -H21C C21 ...O8 ( 3) H21C ...O8 ( 3) C21 -H21C ...O8 ( 3) 0.960(.000) 3.531(.001) 2.819(.000) 131.73( 0.01) 1.080 2.740 129.85 (**) C16 -H16 C16 ...O9 ( 4) H16 ...O9 ( 4) C16 -H16 ...O9 ( 4) 0.930(.000) 3.461(.001) 2.560(.000) 163.18( 0.01) 1.080 2.417 162.15 (**) C21 -H21A C21 ...O6 ( 5) H21A ...O6 ( 5) C21 -H21A ...O6 ( 5) 0.960(.000) 3.073(.000) 2.288(.000) 138.37( 0.02) 1.080 2.200 136.29 (**) O11 -H11A O11 ...O2 ( 5) H11A ...O2 ( 5) O11 -H11A ...O2 ( 5) 0.933(.000) 3.472(.001) 2.972(.001) 115.10( 0.01) 0.938 2.970 115.01 (**) C21 -H21B C21 ...O2 ( 6) H21B ...O2 ( 6) C21 -H21B ...O2 ( 6) 0.960(.000) 3.395(.000) 2.695(.000) 130.25( 0.02) 1.080 2.619 128.25 (**) O10 -H10A O10 ...O5 ( 7) H10A ...O5 ( 7) O10 -H10A ...O5 ( 7) 0.852(.000) 2.801(.000) 1.964(.000) 166.75( 0.02) 0.938 1.881 166.15 (**) O11 -H11A O11 ...O7 ( 8) H11A ...O7 ( 8) O11 -H11A ...O7 ( 8) 0.933(.000) 2.902(.000) 2.007(.000) 160.36( 0.02) 0.938 2.002 160.31 (**) O9 -H9A O9 ...O7 ( 8) H9A ...O7 ( 8) O9 -H9A ...O7 ( 8) 0.843(.000) 3.446(.001) 2.945(.000) 120.06( 0.01) 0.938 2.899 118.44 (**) O10 -H10B O10 ...O11 ( 8) H10B ...O11 ( 8) O10 -H10B ...O11 ( 8) 0.781(.000) 3.042(.000) 2.398(.000) 140.57( 0.02) 0.938 2.279 138.05 (**) O9 -H9A O9 ...O8 ( 8) H9A ...O8 ( 8) O9 -H9A ...O8 ( 8) 0.843(.000) 2.768(.000) 1.938(.000) 167.63( 0.02) 0.938 1.846 167.00 (**) Equivalent positions: ( 0) x,y,z ( 1) -x+2,-y+1,-z+2 ( 2) x-1,+y,+z ( 3) -x+1,-y,-z+1 ( 4) -x+2,-y+1,-z+1 ( 5) x,+y,+z-1 ( 6) x-1,+y,+z-1 ( 7) -x+2,-y,-z+2 ( 8) -x+2,-y,-z+1

(III) Crystal data and structural refinement for compound (2)

S21. Atomic coordinates, for (2)

Atom X/a Y/b Z/c

(Ce1 0.33490( 0) 0.27441( 0) 0.48974( 0

(N3 0.21268( 0) 0.27972( 0) 0.48899( 0

(O11 0.28373( 0) 0.23009( 0) 0.40525( 0

(O3 0.41623( 0) 0.25039( 0) 0.55812( 0

(O9 0.28537( 0) 0.32450( 0) 0.57272( 0

(O7 0.29463( 0) 0.14573( 0) 0.52938( 0

(O5 0.42472( 0) 0.28903( 0) 0.42918( 0

(N1 0.39543( 0) 0.40445( 0) 0.52359( 0

(O1 0.30903( 0) 0.40398( 0) 0.44501( 0

(C8 0.45560( 0) 0.23005( 0) 0.40316( 0

(N2 0.38501( 0) 0.13739( 0) 0.45476( 0

(O6 0.50177( 0) 0.24029( 0) 0.37070( 0

(C21 0.22271( 0) 0.22994( 0) 0.39424( 0

(O10 0.20093( 0) 0.34341( 0) 0.63097( 0

(O8 0.28443( 0) 0.00319( 0) 0.53457( 0

(C14 0.30757( 0) 0.06894( 0) 0.51433( 0

(O4 0.48171( 0) 0.29293( 0) 0.62756( 0

(O12 0.19854( 0) 0.20912( 0) 0.34858( 0

(C7 0.44713( 0) 0.30714( 0) 0.58634( 0

(C1 0.33278( 0) 0.47827( 0) 0.45424( 0

(C15 0.22431( 0) 0.32634( 0) 0.58448( 0

(O2 0.31918( 0) 0.54451( 0) 0.42831( 0

(C16 0.18080( 0) 0.30358( 0) 0.53590( 0

(C20 0.17999( 0) 0.25749( 0) 0.44268( 0

(C2 0.38236( 0) 0.48099( 0) 0.50138( 0

(C6 0.43832( 0) 0.39783( 0) 0.56546( 0

C21 -H21A C21 ...O6 ( 5) H21A ...O6 ( 5) C21 -H21A ...O6 ( 5) 0.960(.000) 3.073(.000) 2.288(.000) 138.37( 0.02) 1.080 2.200 136.29 (**) O11 -H11A O11 ...O2 ( 5) H11A ...O2 ( 5) O11 -H11A ...O2 ( 5) 0.933(.000) 3.472(.001) 2.972(.001) 115.10( 0.01) 0.938 2.970 115.01 (**) C21 -H21B C21 ...O2 ( 6) H21B ...O2 ( 6) C21 -H21B ...O2 ( 6) 0.960(.000) 3.395(.000) 2.695(.000) 130.25( 0.02) 1.080 2.619 128.25 (**) O10 -H10A O10 ...O5 ( 7) H10A ...O5 ( 7) O10 -H10A ...O5 ( 7) 0.852(.000) 2.801(.000) 1.964(.000) 166.75( 0.02) 0.938 1.881 166.15 (**) O11 -H11A O11 ...O7 ( 8) H11A ...O7 ( 8) O11 -H11A ...O7 ( 8) 0.933(.000) 2.902(.000) 2.007(.000) 160.36( 0.02) 0.938 2.002 160.31 (**) O9 -H9A O9 ...O7 ( 8) H9A ...O7 ( 8) O9 -H9A ...O7 ( 8) 0.843(.000) 3.446(.001) 2.945(.000) 120.06( 0.01) 0.938 2.899 118.44 (**) O10 -H10B O10 ...O11 ( 8) H10B ...O11 ( 8) O10 -H10B ...O11 ( 8) 0.781(.000) 3.042(.000) 2.398(.000) 140.57( 0.02) 0.938 2.279 138.05 (**) O9 -H9A O9 ...O8 ( 8) H9A ...O8 ( 8) O9 -H9A ...O8 ( 8) 0.843(.000) 2.768(.000) 1.938(.000) 167.63( 0.02) 0.938 1.846 167.00 (**) Equivalent positions: ( 0) x,y,z ( 1) -x+2,-y+1,-z+2 ( 2) x-1,+y,+z ( 3) -x+1,-y,-z+1 ( 4) -x+2,-y+1,-z+1 ( 5) x,+y,+z-1 ( 6) x-1,+y,+z-1 ( 7) -x+2,-y,-z+2 ( 8) -x+2,-y,-z+1

(C13 0.35728( 0) 0.06270( 0) 0.46794( 0

(C9 0.43035( 0) 0.14067( 0) 0.41437( 0

(C5 0.47028( 0) 0.46859( 0) 0.58665( 0

(H5 0.50029( 0) 0.46265( 0) 0.61580( 0

(C18 0.07960( 0) 0.28464( 0) 0.48884( 0

(H18 0.03444( 0) 0.28676( 0) 0.48859( 0

(C19 0.11255( 0) 0.26003( 0) 0.44119( 0

(H19 0.09017( 0) 0.24529( 0) 0.40843( 0

(C23 0.33747( 0) 0.35878( 0) 0.17129( 0

(H23 0.34050( 0) 0.29937( 0) 0.17113( 0

(N7 0.24549( 0) 0.51450( 0) 0.32971( 0

(H7 0.26601( 0) 0.53799( 0) 0.35734( 0

(C17 0.11340( 0) 0.30635( 0) 0.53733( 0

(H17 0.09152( 0) 0.32240( 0) 0.57007( 0

(C3 0.41235( 0) 0.55515( 0) 0.52073( 0

(H3 0.40250( 0) 0.60810( 0) 0.50491( 0

(C25 0.32800( 0) 0.53203( 0) 0.16812( 0

(H25 0.32439( 0) 0.59133( 0) 0.16620( 0

(C10 0.44924( 0) 0.06811( 0) 0.38495( 0

(H10 0.48114( 0) 0.07111( 0) 0.35716( 0

(N4 0.40007( 0) 0.36719( 0) 0.25681( 0

(C4 0.45718( 0) 0.54837( 0) 0.56407( 0

(H4 0.47820( 0) 0.59680( 0) 0.57783( 0

(C26 0.36301( 0) 0.49574( 0) 0.21094( 0

(H26 0.38341( 0) 0.53014( 0) 0.23770( 0

(C12 0.37279( 0) -0.01185( 0) 0.44001( 0

(H12 0.35236( 0) -0.06312( 0) 0.44919( 0

(N6 0.15191( 0) 0.40141( 0) 0.19597( 0

(N5 0.29870( 0) 0.48357( 0) 0.12877( 0

(H5A 0.27645( 0) 0.50760( 0) 0.10238( 0

(C22 0.36807( 0) 0.40593( 0) 0.21436( 0

(C29 0.18119( 0) 0.43925( 0) 0.23972( 0

(C30 0.18450( 0) 0.52870( 0) 0.24589( 0

(H30 0.16518( 0) 0.56430( 0) 0.21921( 0

(C24 0.30377( 0) 0.39892( 0) 0.13024( 0

(H24 0.28361( 0) 0.36652( 0) 0.10229( 0

(C32 0.24311( 0) 0.42984( 0) 0.32561( 0

(H32 0.26338( 0) 0.39665( 0) 0.35309( 0

(C11 0.41959( 0) -0.00878( 0) 0.39784( 0

(H11 0.43095( 0) -0.05828( 0) 0.37834( 0

(C31 0.21627( 0) 0.56302( 0) 0.29128( 0

(H31 0.21746( 0) 0.62222( 0) 0.29538( 0

(C33 0.21220( 0) 0.39097( 0) 0.28282( 0

(H33 0.21105( 0) 0.33147( 0) 0.28135( 0

(C28 0.42868( 0) 0.41399( 0) 0.30298( 0

(H28A 0.45792( 0) 0.37731( 0) 0.32332( 0

(H28B 0.39504( 0) 0.43353( 0) 0.32797( 0

(H28C 0.45215( 0) 0.46233( 0) 0.28843( 0

(C35 0.11699( 0) 0.45178( 0) 0.15375( 0

(H35A 0.08205( 0) 0.48217( 0) 0.17166( 0

(H35B 0.09973( 0) 0.41432( 0) 0.12527( 0

(H35C 0.14624( 0) 0.49197( 0) 0.13654( 0

(C27 0.40246( 0) 0.27348( 0) 0.26037( 0

(H27A 0.36169( 0) 0.25235( 0) 0.27432( 0

(H27B 0.43668( 0) 0.25665( 0) 0.28563( 0

(H27C 0.41057( 0) 0.25009( 0) 0.22349( 0

(C34 0.15309( 0) 0.30787( 0) 0.18912( 0

(H34A 0.19646( 0) 0.28718( 0) 0.19519( 0

(H34B 0.13929( 0) 0.29327( 0) 0.15155( 0

(H34C 0.12428( 0) 0.28209( 0) 0.21613( 0

(O13 0.41711( 0) 0.64005( 0) 0.30150( 0

(O14 0.47421( 0) -0.15712( 0) 0.30320( 0

,(for (2) S22.Orthogonal coordinates (Angstrom

Orthogonalization matrix:

a b cosgamma c cosbeta 20.57970 0.00000 0.00000

0 b singamma -c sinbeta cosalpha* 0.00000 15.61610 0.00000

0 0 c sinbeta sinalpha* 0.00000 0.00000 23.64260

Atom X Y Z

(Ce1 6.8921(0.0001) 4.2852(0.0001) 11.5787(0.0002

(N3 4.3769(0.0001) 4.3681(0.0001) 11.5610(0.0002

(O11 5.8391(0.0001) 3.5931(0.0001) 9.5812(0.0002

(O3 8.5659(0.0001) 3.9101(0.0001) 13.1954(0.0002

(O9 5.8728(0.0001) 5.0674(0.0001) 13.5406(0.0002

(O7 6.0634(0.0001) 2.2757(0.0001) 12.5159(0.0002

(O5 8.7406(0.0001) 4.5135(0.0001) 10.1469(0.0002

(N1 8.1378(0.0001) 6.3159(0.0001) 12.3790(0.0002

(O1 6.3597(0.0001) 6.3086(0.0001) 10.5212(0.0002

(C8 9.3761(0.0001) 3.5925(0.0001) 9.5318(0.0002

(N2 7.9234(0.0001) 2.1455(0.0001) 10.7517(0.0002

(O6 10.3263(0.0001) 3.7524(0.0001) 8.7643(0.0002

(C21 4.5833(0.0001) 3.5908(0.0001) 9.3209(0.0002

(O10 4.1351(0.0001) 5.3627(0.0001) 14.9178(0.0002

(O8 5.8535(0.0001) 0.0498(0.0001) 12.6386(0.0002

(C14 6.3297(0.0001) 1.0766(0.0001) 12.1601(0.0002

(O4 9.9134(0.0001) 4.5744(0.0001) 14.8371(0.0002

(O12 4.0859(0.0001) 3.2656(0.0001) 8.2413(0.0002

(C7 9.2018(0.0001) 4.7963(0.0001) 13.8626(0.0002

(C1 6.8485(0.0001) 7.4687(0.0001) 10.7394(0.0002

(C15 4.6162(0.0001) 5.0962(0.0001) 13.8186(0.0002

(O2 6.5686(0.0001) 8.5031(0.0001) 10.1264(0.0002

(C16 3.7208(0.0001) 4.7407(0.0001) 12.6701(0.0002

(C20 3.7041(0.0001) 4.0210(0.0001) 10.4661(0.0002

(C2 7.8689(0.0001) 7.5112(0.0001) 11.8539(0.0002

(C6 9.0205(0.0001) 6.2126(0.0001) 13.3689(0.0002

(C13 7.3527(0.0001) 0.9791(0.0001) 11.0633(0.0002

(C9 8.8565(0.0001) 2.1967(0.0001) 9.7968(0.0002

(C5 9.6782(0.0001) 7.3175(0.0001) 13.8699(0.0002

(H5 10.2958(0.0001) 7.2248(0.0001) 14.5591(0.0002

(C18 1.6381(0.0001) 4.4450(0.0001) 11.5574(0.0002

(H18 0.7088(0.0001) 4.4781(0.0001) 11.5515(0.0002

(C19 2.3162(0.0001) 4.0607(0.0001) 10.4309(0.0002

(H19 1.8557(0.0001) 3.8305(0.0001) 9.6563(0.0002

(C23 6.9450(0.0001) 5.6027(0.0001) 4.0497(0.0002

(H23 7.0074(0.0001) 4.6750(0.0001) 4.0460(0.0002

(N7 5.0521(0.0001) 8.0345(0.0001) 7.7952(0.0002

(H7 5.4744(0.0001) 8.4013(0.0001) 8.4484(0.0002

(C17 2.3337(0.0001) 4.7840(0.0001) 12.7039(0.0002

(H17 1.8835(0.0001) 5.0346(0.0001) 13.4779(0.0002

(C3 8.4860(0.0001) 8.6693(0.0001) 12.3114(0.0002

(H3 8.2833(0.0001) 9.4962(0.0001) 11.9374(0.0002

(C25 6.7501(0.0001) 8.3082(0.0001) 3.9748(0.0002

(H25 6.6758(0.0001) 9.2343(0.0001) 3.9294(0.0002

(C10 9.2452(0.0001) 1.0636(0.0001) 9.1012(0.0002

(H10 9.9017(0.0001) 1.1105(0.0001) 8.4442(0.0002

(N4 8.2333(0.0001) 5.7341(0.0001) 6.0717(0.0002

(C4 9.4086(0.0001) 8.5634(0.0001) 13.3361(0.0002

(H4 9.8412(0.0001) 9.3197(0.0001) 13.6614(0.0002

(C26 7.4706(0.0001) 7.7415(0.0001) 4.9872(0.0002

(H26 7.8905(0.0001) 8.2787(0.0001) 5.6198(0.0002

(C12 7.6719(0.0001) -0.1851(0.0001) 10.4030(0.0002

(H12 7.2515(0.0001) -0.9857(0.0001) 10.6200(0.0002

(N6 3.1263(0.0001) 6.2685(0.0001) 4.6332(0.0002

(N5 6.1472(0.0001) 7.5515(0.0001) 3.0445(0.0002

(H5A 5.6893(0.0001) 7.9267(0.0001) 2.4205(0.0002

(C22 7.5748(0.0001) 6.3390(0.0001) 5.0680(0.0002

(C29 3.7288(0.0001) 6.8594(0.0001) 5.6676(0.0002

(C30 3.7970(0.0001) 8.2562(0.0001) 5.8135(0.0002

(H30 3.3994(0.0001) 8.8122(0.0001) 5.1827(0.0002

(C24 6.2515(0.0001) 6.2296(0.0001) 3.0792(0.0002

(H24 5.8366(0.0001) 5.7236(0.0001) 2.4184(0.0002

(C32 5.0031(0.0001) 6.7124(0.0001) 7.6983(0.0002

(H32 5.4203(0.0001) 6.1941(0.0001) 8.3480(0.0002

(C11 8.6350(0.0001) -0.1371(0.0001) 9.4060(0.0002

(H11 8.8688(0.0001) -0.9101(0.0001) 8.9449(0.0002

(C31 4.4508(0.0001) 8.7922(0.0001) 6.8866(0.0002

(H31 4.4753(0.0001) 9.7167(0.0001) 6.9836(0.0002

(C33 4.3670(0.0001) 6.1054(0.0001) 6.6866(0.0002

(H33 4.3433(0.0001) 5.1763(0.0001) 6.6518(0.0002

(C28 8.8221(0.0001) 6.4649(0.0001) 7.1632(0.0002

(H28A 9.4239(0.0001) 5.8921(0.0001) 7.6441(0.0002

(H28B 8.1298(0.0001) 6.7700(0.0001) 7.7541(0.0002

(H28C 9.3051(0.0001) 7.2198(0.0001) 6.8192(0.0002

(C35 2.4076(0.0001) 7.0550(0.0001) 3.6350(0.0002

(H35A 1.6886(0.0001) 7.5296(0.0001) 4.0585(0.0002

(H35B 2.0524(0.0001) 6.4701(0.0001) 2.9617(0.0002

(H35C 3.0096(0.0001) 7.6827(0.0001) 3.2282(0.0002

(C27 8.2825(0.0001) 4.2707(0.0001) 6.1558(0.0002

(H27A 7.4435(0.0001) 3.9407(0.0001) 6.4856(0.0002

(H27B 8.9867(0.0001) 4.0079(0.0001) 6.7530(0.0002

(H27C 8.4494(0.0001) 3.9054(0.0001) 5.2839(0.0002

(C34 3.1505(0.0001) 4.8077(0.0001) 4.4713(0.0002

(H34A 4.0431(0.0001) 4.4846(0.0001) 4.6148(0.0002

(H34B 2.8665(0.0001) 4.5797(0.0001) 3.5830(0.0002

(H34C 2.5576(0.0001) 4.4051(0.0001) 5.1099(0.0002

(O13 8.5840(0.0001) 9.9951(0.0001) 7.1282(0.0002

(O14 9.7591(0.0001) -2.4536(0.0001) 7.1684(0.0002

S23.Displacement parameters, U(I,J)x10**4

( exp(-2*pi**2(U11*h**2*(a*)**2+...+2*U12*h*k*(a*)*(b*)+

Atom U11 U22 U33 U23 U13 U12

(Ce1 352( 0) 272( 0) 353( 0) -8( 0) 4( 0) -18( 0

(N3 360( 0) 293( 0) 386( 0) -24( 0) -7( 0) -3( 0

(O11 443( 0) 467( 0) 371( 0) -78( 0) -11( 0) -37( 0

(O3 460( 0) 379( 0) 451( 0) 25( 0) -62( 0) 22( 0

(O9 398( 0) 442( 0) 366( 0) -102( 0) 14( 0) -7( 0

(O7 514( 0) 240( 0) 474( 0) 16( 0) 144( 0) -38( 0

(O5 448( 0) 388( 0) 488( 0) 25( 0) 122( 0) -56( 0

(N1 379( 0) 342( 0) 351( 0) 12( 0) -4( 0) -58( 0

(O1 534( 0) 267( 0) 474( 0) 55( 0) -111( 0) -21( 0

(C8 373( 0) 511( 0) 389( 0) 92( 0) 21( 0) 5( 0

(N2 409( 0) 318( 0) 362( 0) -5( 0) 45( 0) 27( 0

(O6 441( 0) 673( 0) 523( 0) 119( 0) 118( 0) -8( 0

(C21 503( 0) 300( 0) 379( 0) -6( 0) -49( 0) -41( 0

(O10 585( 0) 655( 0) 470( 0) -156( 0) 102( 0) -45( 0

(O8 729( 0) 327( 0) 565( 0) 18( 0) 185( 0) -70( 0

(C14 484( 0) 320( 0) 444( 0) 0( 0) 26( 0) -44( 0

(O4 490( 0) 782( 0) 528( 0) 72( 0) -127( 0) 6( 0

(O12 609( 0) 581( 0) 409( 0) -70( 0) -91( 0) -80( 0

(C7 309( 0) 555( 0) 389( 0) 29( 0) 5( 0) 11( 0

(C1 616( 0) 307( 0) 425( 0) 36( 0) -26( 0) -20( 0

(C15 496( 0) 281( 0) 394( 0) -33( 0) 52( 0) 2( 0

(O2 971( 0) 365( 0) 589( 0) 92( 0) -200( 0) -72( 0

(C16 360( 0) 298( 0) 425( 0) -35( 0) 10( 0) -29( 0

(C20 412( 0) 274( 0) 406( 0) -13( 0) -31( 0) -10( 0

(C2 499( 0) 324( 0) 395( 0) -8( 0) -3( 0) -59( 0

(C6 369( 0) 453( 0) 399( 0) -32( 0) 19( 0) -66( 0

(C13 532( 0) 317( 0) 406( 0) 21( 0) 80( 0) 9( 0

(C9 455( 0) 398( 0) 415( 0) 29( 0) 77( 0) 65( 0

(C5 539( 0) 612( 0) 516( 0) -67( 0) -114( 0) -176( 0

(H5 *****( 0

(C18 411( 0) 513( 0) 737( 0) -89( 0) -1( 0) -32( 0

(H18 *****( 0

(C19 405( 0) 408( 0) 590( 0) -58( 0) -115( 0) -41( 0

(H19 *****( 0

(C23 812( 0) 547( 0) 640( 0) 16( 0) -278( 0) 10( 0

(H23 *****( 0

(N7 828( 0) 754( 0) 542( 0) -89( 0) -121( 0) -172( 0

(H7 *****( 0

(C17 391( 0) 486( 0) 594( 0) -93( 0) 107( 0) -8( 0

(H17 *****( 0

(C3 790( 0) 351( 0) 603( 0) -26( 0) -35( 0) -186( 0

(H3 *****( 0

(C25 741( 0) 543( 0) 613( 0) 37( 0) -34( 0) 65( 0

(H25 *****( 0

(C10 800( 0) 516( 0) 702( 0) -37( 0) 349( 0) 100( 0

(H10 *****( 0

(N4 973( 0) 614( 0) 619( 0) 71( 0) -332( 0) -4( 0

(C4 809( 0) 525( 0) 587( 0) -97( 0) -76( 0) -292( 0

(H4 *****( 0

(C26 634( 0) 556( 0) 483( 0) 17( 0) -79( 0) -2( 0

(H26 *****( 0

(C12 947( 0) 313( 0) 711( 0) -55( 0) 294( 0) 1( 0

(H12 *****( 0

(N6 799( 0) 837( 0) 520( 0) -101( 0) -177( 0) -103( 0

(N5 669( 0) 801( 0) 516( 0) 118( 0) -104( 0) 163( 0

(H5A *****( 0

(C22 601( 0) 530( 0) 482( 0) 99( 0) -130( 0) -15( 0

(C29 638( 0) 590( 0) 464( 0) 10( 0) -36( 0) -95( 0

(C30 745( 0) 595( 0) 672( 0) 114( 0) -128( 0) 24( 0

(H30 *****( 0

(C24 709( 0) 773( 0) 593( 0) -44( 0) -190( 0) -19( 0

(H24 *****( 0

(C32 943( 0) 748( 0) 553( 0) 118( 0) -189( 0) -115( 0

(H32 *****( 0

(C11 1236( 0) 438( 0) 847( 0) -136( 0) 473( 0) 109( 0

(H11 *****( 0

(C31 811( 0) 560( 0) 803( 0) -100( 0) -71( 0) -78( 0

(H31 *****( 0

(C33 899( 0) 530( 0) 589( 0) 68( 0) -197( 0) -119( 0

(H33 *****( 0

(C28 1125( 0) 865( 0) 628( 0) 49( 0) -420( 0) -58( 0

(H28A *****( 0

(H28B *****( 0

(H28C *****( 0

(C35 913( 0) 1487( 0) 636( 0) 33( 0) -276( 0) -121( 0

(H35A *****( 0

(H35B *****( 0

(H35C *****( 0

(C27 1696( 0) 657( 0) 1071( 0) 219( 0) -618( 0) 94( 0

(H27A *****( 0

(H27B *****( 0

(H27C *****( 0

(C34 1291( 0) 940( 0) 1107( 0) -430( 0) -275( 0) -258( 0

(H34A *****( 0

(H34B *****( 0

(H34C *****( 0

(O13 402( 0) 842( 0) 610( 0) -457( 0) -88( 0) 30( 0

(O14 1503( 0) 1010( 0) 1084( 0) -91( 0) -324( 0) 560( 0

S24.Principal axes of the thermal ellipsoids, Uequiv. (x10**4 A**2) and ) Bequiv.(A**2

Atom R1 R2 R3 Uequiv. Bequiv. Rmax/Rmin

Ce1 361( 0) 349( 0) 268( 0) 326( 0) 2.57(0.00) 1.35

N3 393( 0) 359( 0) 287( 0) 347( 0) 2.74(0.00) 1.37

O11 520( 0) 440( 0) 321( 0) 427( 0) 3.37(0.00) 1.62

O3 518( 0) 421( 0) 352( 0) 430( 0) 3.40(0.00) 1.47

O9 514( 0) 397( 0) 295( 0) 402( 0) 3.17(0.00) 1.75

O7 641( 0) 359( 0) 228( 0) 409( 0) 3.23(0.00) 2.81

O5 593( 0) 428( 0) 303( 0) 441( 0) 3.48(0.00) 1.96

N1 423( 0) 351( 0) 298( 0) 357( 0) 2.82(0.00) 1.42

O1 626( 0) 395( 0) 253( 0) 425( 0) 3.35(0.00) 2.48

C8 561( 0) 378( 0) 333( 0) 424( 0) 3.35(0.00) 1.69

N2 440( 0) 345( 0) 304( 0) 363( 0) 2.87(0.00) 1.44

O6 747( 0) 551( 0) 338( 0) 546( 0) 4.31(0.00) 2.21

C21 526( 0) 367( 0) 289( 0) 394( 0) 3.11(0.00) 1.82

O10 786( 0) 564( 0) 360( 0) 570( 0) 4.50(0.00) 2.18

O8 855( 0) 464( 0) 302( 0) 540( 0) 4.27(0.00) 2.83

C14 505( 0) 434( 0) 308( 0) 416( 0) 3.28(0.00) 1.64

O4 804( 0) 622( 0) 374( 0) 600( 0) 4.74(0.00) 2.15

O12 680( 0) 583( 0) 337( 0) 533( 0) 4.21(0.00) 2.02

C7 560( 0) 385( 0) 309( 0) 418( 0) 3.30(0.00) 1.82

C1 621( 0) 431( 0) 296( 0) 449( 0) 3.55(0.00) 2.10

C15 518( 0) 382( 0) 271( 0) 390( 0) 3.08(0.00) 1.91

O2 1072( 0) 521( 0) 332( 0) 642( 0) 5.07(0.00) 3.22

C16 438( 0) 365( 0) 281( 0) 361( 0) 2.85(0.00) 1.56

C20 440( 0) 380( 0) 271( 0) 364( 0) 2.87(0.00) 1.62

C2 517( 0) 396( 0) 305( 0) 406( 0) 3.21(0.00) 1.69

C6 502( 0) 386( 0) 333( 0) 407( 0) 3.21(0.00) 1.51

C13 572( 0) 371( 0) 312( 0) 419( 0) 3.30(0.00) 1.83

C9 548( 0) 377( 0) 344( 0) 423( 0) 3.34(0.00) 1.59

C5 757( 0) 598( 0) 311( 0) 555( 0) 4.38(0.00) 2.43

C18 769( 0) 493( 0) 400( 0) 554( 0) 4.37(0.00) 1.92

C19 650( 0) 443( 0) 309( 0) 468( 0) 3.69(0.00) 2.10

C23 1017( 0) 550( 0) 431( 0) 666( 0) 5.26(0.00) 2.36

N7 971( 0) 727( 0) 427( 0) 708( 0) 5.59(0.00) 2.27

C17 681( 0) 452( 0) 338( 0) 490( 0) 3.87(0.00) 2.02

C3 860( 0) 605( 0) 279( 0) 581( 0) 4.59(0.00) 3.09

C25 764( 0) 629( 0) 504( 0) 632( 0) 4.99(0.00) 1.51

C10 1108( 0) 565( 0) 346( 0) 673( 0) 5.31(0.00) 3.20

N4 1175( 0) 627( 0) 403( 0) 735( 0) 5.81(0.00) 2.91

C4 992( 0) 637( 0) 292( 0) 640( 0) 5.06(0.00) 3.40

C26 668( 0) 557( 0) 447( 0) 558( 0) 4.40(0.00) 1.49

C12 1147( 0) 522( 0) 302( 0) 657( 0) 5.19(0.00) 3.80

N6 928( 0) 836( 0) 392( 0) 719( 0) 5.68(0.00) 2.37

N5 915( 0) 688( 0) 382( 0) 662( 0) 5.23(0.00) 2.39

C22 711( 0) 540( 0) 362( 0) 538( 0) 4.25(0.00) 1.96

C29 717( 0) 519( 0) 456( 0) 564( 0) 4.45(0.00) 1.57

C30 854( 0) 683( 0) 476( 0) 671( 0) 5.30(0.00) 1.79

C24 851( 0) 778( 0) 446( 0) 692( 0) 5.46(0.00) 1.91

C32 1087( 0) 698( 0) 459( 0) 748( 0) 5.91(0.00) 2.37

C11 1553( 0) 664( 0) 304( 0) 840( 0) 6.63(0.00) 5.11

C31 879( 0) 801( 0) 494( 0) 725( 0) 5.72(0.00) 1.78

C33 1031( 0) 501( 0) 484( 0) 672( 0) 5.31(0.00) 2.13

C28 1376( 0) 854( 0) 388( 0) 873( 0) 6.89(0.00) 3.55

C35 1522( 0) 1050( 0) 464( 0) 1012( 0) 7.99(0.00) 3.28

C27 2077( 0) 910( 0) 437( 0) 1141( 0) 9.01(0.00) 4.75

C34 1502( 0) 1412( 0) 424( 0) 1112( 0) 8.78(0.00) 3.55

O13 1205( 0) 411( 0) 238( 0) 618( 0) 4.88(0.00) 5.07

O14 1984( 0) 995( 0) 618( 0) 1199( 0) 9.47(0.00) 3.21

,(for (2) S25.Bond distances (Angstrom

uncorrected lower upper riding non-correlated

distance bound bound motion motion

Ce1 - N3 2.5167( 5) 2.5167 2.5685 2.5178 2.5426

Ce1 - O11 2.3618( 4) 2.3625 2.4281 2.3683 2.3953

Ce1 - O3 2.3571( 3) 2.3577 2.4211 2.3632 2.3894

Ce1 - O9 2.3452( 3) 2.3456 2.4098 2.3506 2.3777

Ce1 - O7 2.3671( 4) 2.3677 2.4375 2.3735 2.4026

Ce1 - O5 2.3493( 3) 2.3501 2.4174 2.3569 2.3838

Ce1 - N1 2.5132( 4) 2.5132 2.5711 2.5145 2.5421

Ce1 - O1 2.3443( 4) 2.3451 2.4152 2.3516 2.3802

Ce1 - N2 2.5151( 4) 2.5152 2.5731 2.5173 2.5442

N3 - C16 1.3414( 2) 1.3414 1.4436 1.3425 1.3925

N3 - C20 1.3311( 2) 1.3311 1.4371 1.3328 1.3841

O11 - C21 1.2825( 2) 1.2827 1.4030 1.2880 1.3429

O3 - C7 1.2786( 2) 1.2787 1.4071 1.2824 1.3429

O9 - C15 1.2873( 2) 1.2875 1.4051 1.2917 1.3463

O7 - C14 1.2789( 2) 1.2789 1.4233 1.2810 1.3511

O5 - C8 1.2770( 2) 1.2771 1.4078 1.2818 1.3425

N1 - C2 1.3329( 2) 1.3332 1.4501 1.3380 1.3916

N1 - C6 1.3303( 2) 1.3304 1.4439 1.3340 1.3872

O1 - C1 1.2777( 2) 1.2777 1.4320 1.2786 1.3548

C8 - O6 1.2318( 2) 1.2331 1.4107 1.2468 1.3219

C8 - C9 1.5128( 3) 1.5128 1.6219 1.5138 1.5673

N2 - C13 1.3354( 2) 1.3357 1.4587 1.3418 1.3972

N2 - C9 1.3361( 2) 1.3364 1.4599 1.3421 1.3981

C21 - O12 1.2323( 2) 1.2340 1.4004 1.2495 1.3172

C21 - C20 1.5065( 2) 1.5065 1.5982 1.5080 1.5524

O10 - C15 1.2291( 2) 1.2317 1.4016 1.2503 1.3167

O8 - C14 1.2288( 2) 1.2302 1.4090 1.2447 1.3196

C14 - C13 1.5030( 2) 1.5030 1.6145 1.5051 1.5588

O4 - C7 1.2270( 2) 1.2294 1.4126 1.2483 1.3210

C7 - C6 1.5107( 3) 1.5107 1.6086 1.5107 1.5597

C1 - O2 1.2346( 2) 1.2369 1.4422 1.2566 1.3396

C1 - C2 1.5116( 2) 1.5117 1.6203 1.5143 1.5660

C15 - C16 1.4991( 2) 1.4991 1.5932 1.4995 1.5462

C16 - C17 1.3882( 3) 1.3895 1.5169 1.4012 1.4532

C20 - C19 1.3889( 3) 1.3900 1.5089 1.4004 1.4495

C2 - C3 1.3897( 2) 1.3920 1.5560 1.4091 1.4740

C6 - C5 1.3801( 2) 1.3817 1.5343 1.3960 1.4580

C13 - C12 1.3760( 2) 1.3798 1.5576 1.4026 1.4687

C9 - C10 1.3852( 2) 1.3890 1.5617 1.4112 1.4754

(C5 - H5 0.9301( 1

C5 - C4 1.3820( 2) 1.3824 1.5405 1.3906 1.4615

(C18 - H18 0.9300( 2

C18 - C19 1.3699( 2) 1.3706 1.5041 1.3794 1.4374

C18 - C17 1.3831( 2) 1.3834 1.5239 1.3896 1.4537

(C19 - H19 0.9301( 1

(C23 - H23 0.9299( 2

C23 - C22 1.4056( 2) 1.4067 1.5911 1.4199 1.4989

C23 - C24 1.3475( 2) 1.3475 1.5754 1.3490 1.4614

(N7 - H7 0.8600( 1

N7 - C32 1.3265( 3) 1.3266 1.5441 1.3299 1.4353

N7 - C31 1.3271( 2) 1.3271 1.5339 1.3272 1.4305

(C17 - H17 0.9299( 1

(C3 - H3 0.9299( 1

C3 - C4 1.3829( 2) 1.3832 1.5518 1.3900 1.4675

(C25 - H25 0.9301( 2

C25 - C26 1.3657( 2) 1.3658 1.5519 1.3705 1.4589

C25 - N5 1.3423( 2) 1.3423 1.5269 1.3423 1.4346

(C10 - H10 0.9300( 1

C10 - C11 1.3809( 2) 1.3820 1.6171 1.3972 1.4996

N4 - C22 1.3442( 2) 1.3461 1.5685 1.3645 1.4573

N4 - C28 1.4396( 2) 1.4403 1.7010 1.4538 1.5707

N4 - C27 1.4666( 3) 1.4723 1.7609 1.5075 1.6166

(C4 - H4 0.9300( 1

(C26 - H26 0.9301( 1

C26 - C22 1.4087( 3) 1.4087 1.5657 1.4096 1.4872

(C12 - H12 0.9300( 1

C12 - C11 1.3871( 2) 1.3885 1.6297 1.4054 1.5091

N6 - C29 1.3350( 2) 1.3368 1.5561 1.3548 1.4464

N6 - C35 1.4600( 2) 1.4627 1.7106 1.4862 1.5866

N6 - C34 1.4699( 3) 1.4758 1.7239 1.5086 1.5999

(N5 - H5A 0.8601( 1

N5 - C24 1.3265( 3) 1.3265 1.5161 1.3295 1.4213

C29 - C30 1.4061( 3) 1.4067 1.5835 1.4161 1.4951

C29 - C33 1.4192( 2) 1.4200 1.6049 1.4319 1.5125

(C30 - H30 0.9301( 1

C30 - C31 1.3661( 2) 1.3664 1.5784 1.3734 1.4724

(C24 - H24 0.9299( 1

(C32 - H32 0.9299( 1

C32 - C33 1.3404( 2) 1.3405 1.5778 1.3460 1.4591

(C11 - H11 0.9299( 1

(C31 - H31 0.9299( 2

(C33 - H33 0.9301( 2

(C28 - H28A 0.9599( 1

(C28 - H28B 0.9599( 1

(C28 - H28C 0.9599( 1

(C35 - H35A 0.9600( 1

(C35 - H35B 0.9601( 1

(C35 - H35C 0.9601( 1

(C27 - H27A 0.9600( 1

(C27 - H27B 0.9600( 1

(C27 - H27C 0.9600( 2

(C34 - H34A 0.9600( 2

(C34 - H34B 0.9600( 2

(C34 - H34C 0.9599( 1

(S26.Bond angles (deg

Angle s.u .

N3 - Ce1 - O11 63.77 0.01

N3 - Ce1 - O3 136.04 0.01

N3 - Ce1 - O9 63.93 0.01

N3 - Ce1 - O7 71.39 0.01

N3 - Ce1 - O5 141.16 0.01

N3 - Ce1 - N1 118.10 0.01

N3 - Ce1 - O1 75.01 0.01

N3 - Ce1 - N2 115.82 0.01

O11 - Ce1 - O3 148.22 0.01

O11 - Ce1 - O9 127.70 0.01

O11 - Ce1 - O7 85.99 0.01

O11 - Ce1 - O5 82.17 0.01

O11 - Ce1 - N1 136.65 0.01

O11 - Ce1 - O1 76.71 0.01

O11 - Ce1 - N2 69.84 0.01

O3 - Ce1 - O9 77.76 0.01

O3 - Ce1 - O7 80.91 0.01

O3 - Ce1 - O5 82.81 0.01

O3 - Ce1 - N1 63.78 0.01

O3 - Ce1 - O1 127.45 0.01

O3 - Ce1 - N2 78.40 0.01

O9 - Ce1 - O7 78.45 0.01

O9 - Ce1 - O5 145.03 0.01

O9 - Ce1 - N1 71.31 0.01

O9 - Ce1 - O1 89.47 0.01

O9 - Ce1 - N2 137.48 0.01

O7 - Ce1 - O5 126.82 0.01

O7 - Ce1 - N1 137.17 0.01

O7 - Ce1 - O1 146.28 0.01

O7 - Ce1 - N2 63.35 0.01

O5 - Ce1 - N1 74.07 0.01

O5 - Ce1 - O1 79.62 0.01

O5 - Ce1 - N2 63.87 0.01

N1 - Ce1 - O1 63.82 0.01

N1 - Ce1 - N2 126.08 0.01

O1 - Ce1 - N2 132.77 0.01

Ce1 - N3 - C16 119.48 0.01

Ce1 - N3 - C20 120.15 0.01

C16 - N3 - C20 120.35 0.02

Ce1 - O11 - C21 127.50 0.01

Ce1 - O3 - C7 126.92 0.01

Ce1 - O9 - C15 127.76 0.01

Ce1 - O7 - C14 127.80 0.01

Ce1 - O5 - C8 127.96 0.01

Ce1 - N1 - C2 119.94 0.01

Ce1 - N1 - C6 120.20 0.01

C2 - N1 - C6 119.78 0.01

Ce1 - O1 - C1 128.30 0.01

O5 - C8 - O6 126.18 0.01

O5 - C8 - C9 114.21 0.01

O6 - C8 - C9 119.60 0.01

Ce1 - N2 - C13 119.41 0.01

Ce1 - N2 - C9 119.26 0.01

C13 - N2 - C9 119.92 0.01

O11 - C21 - O12 125.00 0.01

O11 - C21 - C20 114.62 0.01

O12 - C21 - C20 120.38 0.02

O7 - C14 - O8 126.47 0.01

O7 - C14 - C13 113.93 0.01

O8 - C14 - C13 119.59 0.01

O3 - C7 - O4 125.28 0.02

O3 - C7 - C6 114.81 0.01

O4 - C7 - C6 119.91 0.01

O1 - C1 - O2 126.10 0.01

O1 - C1 - C2 114.18 0.01

O2 - C1 - C2 119.71 0.01

O9 - C15 - O10 125.46 0.01

O9 - C15 - C16 114.35 0.01

O10 - C15 - C16 120.18 0.02

N3 - C16 - C15 114.03 0.01

N3 - C16 - C17 121.17 0.01

C15 - C16 - C17 124.81 0.01

N3 - C20 - C21 113.88 0.01

N3 - C20 - C19 121.23 0.01

C21 - C20 - C19 124.89 0.01

N1 - C2 - C1 113.67 0.01

N1 - C2 - C3 121.87 0.01

C1 - C2 - C3 124.46 0.01

N1 - C6 - C7 113.31 0.01

N1 - C6 - C5 121.61 0.01

C7 - C6 - C5 125.08 0.01

N2 - C13 - C14 113.86 0.01

N2 - C13 - C12 121.86 0.01

C14 - C13 - C12 124.26 0.01

C8 - C9 - N2 113.61 0.01

C8 - C9 - C10 124.78 0.01

N2 - C9 - C10 121.57 0.01

C6 - C5 - H5 120.37 0.02

C6 - C5 - C4 119.25 0.01

H5 - C5 - C4 120.38 0.02

H18 - C18 - C19 119.96 0.02

H18 - C18 - C17 119.94 0.02

C19 - C18 - C17 120.10 0.02

C20 - C19 - C18 118.80 0.01

C20 - C19 - H19 120.59 0.02

C18 - C19 - H19 120.61 0.02

H23 - C23 - C22 119.71 0.02

H23 - C23 - C24 119.72 0.02

C22 - C23 - C24 120.58 0.01

H7 - N7 - C32 119.92 0.02

H7 - N7 - C31 119.93 0.02

C32 - N7 - C31 120.15 0.01

C16 - C17 - C18 118.34 0.01

C16 - C17 - H17 120.83 0.02

C18 - C17 - H17 120.83 0.02

C2 - C3 - H3 120.78 0.02

C2 - C3 - C4 118.45 0.01

H3 - C3 - C4 120.77 0.02

H25 - C25 - C26 119.44 0.02

H25 - C25 - N5 119.45 0.02

C26 - C25 - N5 121.12 0.01

C9 - C10 - H10 120.77 0.02

C9 - C10 - C11 118.45 0.01

H10 - C10 - C11 120.77 0.02

C22 - N4 - C28 122.55 0.01

C22 - N4 - C27 120.55 0.01

C28 - N4 - C27 116.70 0.01

C5 - C4 - C3 119.04 0.01

C5 - C4 - H4 120.48 0.02

C3 - C4 - H4 120.48 0.02

C25 - C26 - H26 120.18 0.02

C25 - C26 - C22 119.65 0.01

H26 - C26 - C22 120.17 0.02

C13 - C12 - H12 120.77 0.02

C13 - C12 - C11 118.48 0.01

H12 - C12 - C11 120.76 0.02

C29 - N6 - C35 120.89 0.01

C29 - N6 - C34 121.18 0.01

C35 - N6 - C34 117.92 0.01

C25 - N5 - H5A 119.73 0.02

C25 - N5 - C24 120.55 0.01

H5A - N5 - C24 119.71 0.02

C23 - C22 - N4 121.64 0.01

C23 - C22 - C26 116.54 0.01

N4 - C22 - C26 121.81 0.01

N6 - C29 - C30 122.82 0.01

N6 - C29 - C33 121.61 0.01

C30 - C29 - C33 115.56 0.01

C29 - C30 - H30 120.18 0.02

C29 - C30 - C31 119.63 0.01

H30 - C30 - C31 120.19 0.02

C23 - C24 - N5 121.53 0.01

C23 - C24 - H24 119.23 0.02

N5 - C24 - H24 119.24 0.02

N7 - C32 - H32 119.20 0.02

N7 - C32 - C33 121.60 0.01

H32 - C32 - C33 119.20 0.02

C10 - C11 - C12 119.70 0.01

C10 - C11 - H11 120.15 0.02

C12 - C11 - H11 120.15 0.02

N7 - C31 - C30 122.05 0.01

N7 - C31 - H31 118.97 0.02

C30 - C31 - H31 118.98 0.02

C29 - C33 - C32 120.98 0.01

C29 - C33 - H33 119.50 0.02

C32 - C33 - H33 119.52 0.02

N4 - C28 - H28A 109.47 0.02

N4 - C28 - H28B 109.46 0.02

N4 - C28 - H28C 109.47 0.01

H28A - C28 - H28B 109.48 0.02

H28A - C28 - H28C 109.47 0.02

H28B - C28 - H28C 109.48 0.02

N6 - C35 - H35A 109.48 0.01

N6 - C35 - H35B 109.47 0.02

N6 - C35 - H35C 109.47 0.02

H35A - C35 - H35B 109.48 0.02

H35A - C35 - H35C 109.47 0.02

H35B - C35 - H35C 109.45 0.02

N4 - C27 - H27A 109.47 0.01

N4 - C27 - H27B 109.48 0.01

N4 - C27 - H27C 109.47 0.02

H27A - C27 - H27B 109.47 0.02

H27A - C27 - H27C 109.46 0.02

H27B - C27 - H27C 109.47 0.02

N6 - C34 - H34A 109.47 0.01

N6 - C34 - H34B 109.46 0.02

N6 - C34 - H34C 109.47 0.01

H34A - C34 - H34B 109.48 0.02

H34A - C34 - H34C 109.49 0.02

H34B - C34 - H34C 109.46 0.02

Number of angles: 180

(

S27. Torsion angles (deg

Angle s.u .

O11 -Ce1 -N3 -C16 177.43 0.01

O11 -Ce1 -N3 -C20 -1.35 0.01

O3 -Ce1 -N3 -C16 28.75 0.02

O3 -Ce1 -N3 -C20 -150.03 0.01

O9 -Ce1 -N3 -C16 -3.32 0.01

O9 -Ce1 -N3 -C20 177.90 0.01

O7 -Ce1 -N3 -C16 82.64 0.01

O7 -Ce1 -N3 -C20 -96.14 0.01

O5 -Ce1 -N3 -C16 -151.20 0.01

O5 -Ce1 -N3 -C20 30.02 0.02

N1 -Ce1 -N3 -C16 -51.59 0.01

N1 -Ce1 -N3 -C20 129.64 0.01

O1 -Ce1 -N3 -C16 -100.24 0.01

O1 -Ce1 -N3 -C20 80.99 0.01

N2 -Ce1 -N3 -C16 129.12 0.01

N2 -Ce1 -N3 -C20 -49.66 0.01

N3 -Ce1 -O11 -C21 2.54 0.01

O3 -Ce1 -O11 -C21 139.29 0.02

O9 -Ce1 -O11 -C21 1.69 0.02

O7 -Ce1 -O11 -C21 73.75 0.01

O5 -Ce1 -O11 -C21 -158.22 0.01

N1 -Ce1 -O11 -C21 -101.52 0.02

O1 -Ce1 -O11 -C21 -77.10 0.01

N2 -Ce1 -O11 -C21 136.81 0.02

N3 -Ce1 -O3 -C7 -94.70 0.02

O11 -Ce1 -O3 -C7 147.60 0.02

O9 -Ce1 -O3 -C7 -65.49 0.01

O7 -Ce1 -O3 -C7 -145.54 0.01

O5 -Ce1 -O3 -C7 85.27 0.01

N1 -Ce1 -O3 -C7 9.52 0.01

O1 -Ce1 -O3 -C7 14.26 0.02

N2 -Ce1 -O3 -C7 149.98 0.01

N3 -Ce1 -O9 -C15 6.42 0.01

O11 -Ce1 -O9 -C15 7.27 0.02

O3 -Ce1 -O9 -C15 -151.42 0.01

O7 -Ce1 -O9 -C15 -68.35 0.01

O5 -Ce1 -O9 -C15 150.84 0.02

N1 -Ce1 -O9 -C15 142.40 0.02

O1 -Ce1 -O9 -C15 79.96 0.02

N2 -Ce1 -O9 -C15 -94.17 0.02

N3 -Ce1 -O7 -C14 125.30 0.02

O11 -Ce1 -O7 -C14 61.64 0.02

O3 -Ce1 -O7 -C14 -89.31 0.01

O9 -Ce1 -O7 -C14 -168.56 0.01

O5 -Ce1 -O7 -C14 -15.47 0.02

N1 -Ce1 -O7 -C14 -123.12 0.02

O1 -Ce1 -O7 -C14 120.29 0.02

N2 -Ce1 -O7 -C14 -7.79 0.01

N3 -Ce1 -O5 -C8 -94.48 0.02

O11 -Ce1 -O5 -C8 -66.36 0.02

O3 -Ce1 -O5 -C8 85.55 0.01

O9 -Ce1 -O5 -C8 141.95 0.02

O7 -Ce1 -O5 -C8 12.62 0.02

N1 -Ce1 -O5 -C8 150.27 0.02

O1 -Ce1 -O5 -C8 -144.20 0.01

N2 -Ce1 -O5 -C8 4.97 0.01

N3 -Ce1 -N1 -C2 -52.15 0.01

N3 -Ce1 -N1 -C6 124.70 0.01

O11 -Ce1 -N1 -C2 28.40 0.02

O11 -Ce1 -N1 -C6 -154.75 0.01

O3 -Ce1 -N1 -C2 177.57 0.01

O3 -Ce1 -N1 -C6 -5.59 0.01

O9 -Ce1 -N1 -C2 -97.19 0.01

O9 -Ce1 -N1 -C6 79.66 0.01

O7 -Ce1 -N1 -C2 -144.66 0.01

O7 -Ce1 -N1 -C6 32.19 0.02

O5 -Ce1 -N1 -C2 87.83 0.01

O5 -Ce1 -N1 -C6 -95.32 0.01

O1 -Ce1 -N1 -C2 1.76 0.01

O1 -Ce1 -N1 -C6 178.60 0.01

N2 -Ce1 -N1 -C2 127.07 0.01

N2 -Ce1 -N1 -C6 -56.09 0.02

N3 -Ce1 -O1 -C1 132.68 0.02

O11 -Ce1 -O1 -C1 -161.33 0.02

O3 -Ce1 -O1 -C1 -4.50 0.02

O9 -Ce1 -O1 -C1 69.58 0.02

O7 -Ce1 -O1 -C1 137.59 0.02

O5 -Ce1 -O1 -C1 -77.01 0.02

N1 -Ce1 -O1 -C1 0.23 0.01

N2 -Ce1 -O1 -C1 -115.82 0.02

N3 -Ce1 -N2 -C13 -38.86 0.01

N3 -Ce1 -N2 -C9 127.57 0.01

O11 -Ce1 -N2 -C13 -84.39 0.01

O11 -Ce1 -N2 -C9 82.04 0.01

O3 -Ce1 -N2 -C13 96.94 0.01

O3 -Ce1 -N2 -C9 -96.63 0.01

O9 -Ce1 -N2 -C13 39.90 0.02

O9 -Ce1 -N2 -C9 -153.67 0.01

O7 -Ce1 -N2 -C13 11.39 0.01

O7 -Ce1 -N2 -C9 177.82 0.01

O5 -Ce1 -N2 -C13 -175.45 0.01

O5 -Ce1 -N2 -C9 -9.02 0.01

N1 -Ce1 -N2 -C13 141.91 0.01

N1 -Ce1 -N2 -C9 -51.66 0.02

O1 -Ce1 -N2 -C13 -132.08 0.01

O1 -Ce1 -N2 -C9 34.35 0.02

Ce1 -N3 -C16 -C15 1.00 0.02

Ce1 -N3 -C16 -C17 -179.25 0.01

C20 -N3 -C16 -C15 179.77 0.01

C20 -N3 -C16 -C17 -0.48 0.02

Ce1 -N3 -C20 -C21 0.44 0.02

Ce1 -N3 -C20 -C19 -179.88 0.01

C16 -N3 -C20 -C21 -178.33 0.01

C16 -N3 -C20 -C19 1.35 0.02

Ce1 -O11 -C21 -O12 177.12 0.01

Ce1 -O11 -C21 -C20 -3.23 0.02

Ce1 -O3 -C7 -O4 168.04 0.01

Ce1 -O3 -C7 -C6 -11.71 0.02

Ce1 -O9 -C15 -O10 170.63 0.01

Ce1 -O9 -C15 -C16 -8.19 0.02

Ce1 -O7 -C14 -O8 -177.63 0.01

Ce1 -O7 -C14 -C13 3.64 0.02

Ce1 -O5 -C8 -O6 178.35 0.01

Ce1 -O5 -C8 -C9 -0.85 0.02

Ce1 -N1 -C2 -C1 -3.18 0.02

Ce1 -N1 -C2 -C3 176.81 0.01

C6 -N1 -C2 -C1 179.96 0.01

C6 -N1 -C2 -C3 -0.05 0.02

Ce1 -N1 -C6 -C7 2.53 0.02

Ce1 -N1 -C6 -C5 -177.17 0.01

C2 -N1 -C6 -C7 179.38 0.01

C2 -N1 -C6 -C5 -0.32 0.02

Ce1 -O1 -C1 -O2 177.47 0.01

Ce1 -O1 -C1 -C2 -1.86 0.02

O5 -C8 -C9 -N2 -7.54 0.02

O5 -C8 -C9 -C10 169.95 0.01

O6 -C8 -C9 -N2 173.21 0.01

O6 -C8 -C9 -C10 -9.31 0.02

Ce1 -N2 -C13 -C14 -14.03 0.02

Ce1 -N2 -C13 -C12 164.66 0.01

C9 -N2 -C13 -C14 179.63 0.01

C9 -N2 -C13 -C12 -1.68 0.02

Ce1 -N2 -C9 -C8 11.90 0.02

Ce1 -N2 -C9 -C10 -165.68 0.01

C13 -N2 -C9 -C8 178.26 0.01

C13 -N2 -C9 -C10 0.69 0.02

O11 -C21 -C20 -N3 1.57 0.02

O11 -C21 -C20 -C19 -178.10 0.01

O12 -C21 -C20 -N3 -178.77 0.01

O12 -C21 -C20 -C19 1.57 0.02

O7 -C14 -C13 -N2 7.30 0.02

O7 -C14 -C13 -C12 -171.35 0.01

O8 -C14 -C13 -N2 -171.52 0.01

O8 -C14 -C13 -C12 9.83 0.02

O3 -C7 -C6 -N1 5.08 0.02

O3 -C7 -C6 -C5 -175.24 0.01

O4 -C7 -C6 -N1 -174.69 0.01

O4 -C7 -C6 -C5 5.00 0.02

O1 -C1 -C2 -N1 3.19 0.02

O1 -C1 -C2 -C3 -176.80 0.01

O2 -C1 -C2 -N1 -176.19 0.01

O2 -C1 -C2 -C3 3.82 0.02

O9 -C15 -C16 -N3 3.99 0.02

O9 -C15 -C16 -C17 -175.75 0.01

O10 -C15 -C16 -N3 -174.89 0.01

O10 -C15 -C16 -C17 5.37 0.02

N3 -C16 -C17 -C18 -0.63 0.02

N3 -C16 -C17 -H17 179.37 0.02

C15 -C16 -C17 -C18 179.09 0.01

C15 -C16 -C17 -H17 -0.91 0.03

N3 -C20 -C19 -C18 -1.08 0.02

N3 -C20 -C19 -H19 178.92 0.02

C21 -C20 -C19 -C18 178.56 0.01

C21 -C20 -C19 -H19 -1.44 0.03

N1 -C2 -C3 -H3 -179.64 0.02

N1 -C2 -C3 -C4 0.35 0.02

C1 -C2 -C3 -H3 0.35 0.03

C1 -C2 -C3 -C4 -179.66 0.01

N1 -C6 -C5 -H5 -179.64 0.02

N1 -C6 -C5 -C4 0.37 0.02

C7 -C6 -C5 -H5 0.70 0.03

C7 -C6 -C5 -C4 -179.29 0.01

N2 -C13 -C12 -H12 -178.65 0.02

N2 -C13 -C12 -C11 1.34 0.02

C14 -C13 -C12 -H12 -0.11 0.03

C14 -C13 -C12 -C11 179.88 0.01

C8 -C9 -C10 -H10 3.29 0.03

C8 -C9 -C10 -C11 -176.69 0.01

N2 -C9 -C10 -H10 -179.41 0.02

N2 -C9 -C10 -C11 0.60 0.02

C6 -C5 -C4 -C3 -0.06 0.02

C6 -C5 -C4 -H4 179.93 0.02

H5 -C5 -C4 -C3 179.95 0.02

H5 -C5 -C4 -H4 -0.07 0.03

H18 -C18 -C19 -C20 179.94 0.02

H18 -C18 -C19 -H19 -0.06 0.03

C17 -C18 -C19 -C20 -0.06 0.02

C17 -C18 -C19 -H19 179.95 0.02

H18 -C18 -C17 -C16 -179.12 0.02

H18 -C18 -C17 -H17 0.88 0.03

C19 -C18 -C17 -C16 0.88 0.02

C19 -C18 -C17 -H17 -179.12 0.02

H23 -C23 -C22 -N4 -2.29 0.03

H23 -C23 -C22 -C26 178.19 0.02

C24 -C23 -C22 -N4 177.69 0.01

C24 -C23 -C22 -C26 -1.83 0.02

H23 -C23 -C24 -N5 -179.52 0.02

H23 -C23 -C24 -H24 0.46 0.03

C22 -C23 -C24 -N5 0.50 0.02

C22 -C23 -C24 -H24 -179.52 0.02

H7 -N7 -C32 -H32 0.73 0.03

H7 -N7 -C32 -C33 -179.27 0.02

C31 -N7 -C32 -H32 -179.26 0.02

C31 -N7 -C32 -C33 0.75 0.02

H7 -N7 -C31 -C30 178.32 0.02

H7 -N7 -C31 -H31 -1.69 0.03

C32 -N7 -C31 -C30 -1.70 0.02

C32 -N7 -C31 -H31 178.30 0.02

C2 -C3 -C4 -C5 -0.29 0.02

C2 -C3 -C4 -H4 179.73 0.02

H3 -C3 -C4 -C5 179.70 0.02

H3 -C3 -C4 -H4 -0.28 0.03

H25 -C25 -C26 -H26 -0.65 0.03

H25 -C25 -C26 -C22 179.36 0.02

N5 -C25 -C26 -H26 179.37 0.02

N5 -C25 -C26 -C22 -0.63 0.02

H25 -C25 -N5 -H5A -0.78 0.03

H25 -C25 -N5 -C24 179.22 0.02

C26 -C25 -N5 -H5A 179.20 0.02

C26 -C25 -N5 -C24 -0.80 0.02

C9 -C10 -C11 -C12 -0.92 0.02

C9 -C10 -C11 -H11 179.09 0.02

H10 -C10 -C11 -C12 179.10 0.02

H10 -C10 -C11 -H11 -0.90 0.03

C28 -N4 -C22 -C23 -176.50 0.01

C28 -N4 -C22 -C26 2.99 0.02

C27 -N4 -C22 -C23 -1.77 0.02

C27 -N4 -C22 -C26 177.73 0.01

C22 -N4 -C28 -H28A -165.78 0.02

C22 -N4 -C28 -H28B 74.22 0.02

C22 -N4 -C28 -H28C -45.78 0.02

C27 -N4 -C28 -H28A 19.30 0.02

C27 -N4 -C28 -H28B -100.70 0.02

C27 -N4 -C28 -H28C 139.30 0.02

C22 -N4 -C27 -H27A -76.72 0.02

C22 -N4 -C27 -H27B 163.27 0.02

C22 -N4 -C27 -H27C 43.27 0.02

C28 -N4 -C27 -H27A 98.31 0.02

C28 -N4 -C27 -H27B -21.70 0.02

C28 -N4 -C27 -H27C -141.70 0.02

C25 -C26 -C22 -C23 1.88 0.02

C25 -C26 -C22 -N4 -177.64 0.01

H26 -C26 -C22 -C23 -178.11 0.02

H26 -C26 -C22 -N4 2.37 0.03

C13 -C12 -C11 -C10 -0.01 0.02

C13 -C12 -C11 -H11 179.98 0.02

H12 -C12 -C11 -C10 179.98 0.02

H12 -C12 -C11 -H11 -0.03 0.03

C35 -N6 -C29 -C30 -4.72 0.02

C35 -N6 -C29 -C33 176.40 0.01

C34 -N6 -C29 -C30 176.03 0.01

C34 -N6 -C29 -C33 -2.85 0.02

C29 -N6 -C35 -H35A -60.88 0.02

C29 -N6 -C35 -H35B 179.11 0.02

C29 -N6 -C35 -H35C 59.13 0.02

C34 -N6 -C35 -H35A 118.39 0.02

C34 -N6 -C35 -H35B -1.62 0.02

C34 -N6 -C35 -H35C -121.60 0.02

C29 -N6 -C34 -H34A -46.12 0.02

C29 -N6 -C34 -H34B -166.11 0.02

C29 -N6 -C34 -H34C 73.91 0.02

C35 -N6 -C34 -H34A 134.61 0.02

C35 -N6 -C34 -H34B 14.62 0.02

C35 -N6 -C34 -H34C -105.36 0.02

C25 -N5 -C24 -C23 0.87 0.02

C25 -N5 -C24 -H24 -179.11 0.02

H5A -N5 -C24 -C23 -179.13 0.02

H5A -N5 -C24 -H24 0.89 0.03

N6 -C29 -C30 -H30 1.13 0.03

N6 -C29 -C30 -C31 -178.85 0.01

C33 -C29 -C30 -H30 -179.93 0.02

C33 -C29 -C30 -C31 0.09 0.02

N6 -C29 -C33 -C32 177.96 0.01

N6 -C29 -C33 -H33 -2.05 0.03

C30 -C29 -C33 -C32 -1.00 0.02

C30 -C29 -C33 -H33 179.00 0.02

C29 -C30 -C31 -N7 1.25 0.02

C29 -C30 -C31 -H31 -178.75 0.02

H30 -C30 -C31 -N7 -178.73 0.02

H30 -C30 -C31 -H31 1.27 0.03

N7 -C32 -C33 -C29 0.62 0.02

N7 -C32 -C33 -H33 -179.38 0.02

H32 -C32 -C33 -C29 -179.38 0.02

H32 -C32 -C33 -H33 0.62 0.03

Number of torsion angles: 284

S28.Interatomic contacts less than 4.00 Angstrom, involving atoms of the original set

uncorrected lower upper riding non-correlated

distance bound bound motion motion

Ce1 ...C8 3.2924( 5) 3.2928 3.3381 3.2963 3.3154

Ce1 ...C21 3.3032( 4) 3.3033 3.3465 3.3058 3.3249

Ce1 ...C14 3.3090( 6) 3.3093 3.3583 3.3125 3.3338

Ce1 ...C7 3.2881( 5) 3.2885 3.3339 3.2921 3.3112

Ce1 ...C1 3.2926( 6) 3.2931 3.3451 3.2980 3.3191

Ce1 ...C15 3.2946( 4) 3.2948 3.3377 3.2971 3.3163

Ce1 ...C16 3.3847( 6) 3.3847 3.4243 3.3860 3.4045

Ce1 ...C20 3.3869( 6) 3.3869 3.4261 3.3880 3.4065

Ce1 ...C2 3.3818( 6) 3.3820 3.4296 3.3848 3.4058

Ce1 ...C6 3.3837( 4) 3.3839 3.4288 3.3867 3.4064

Ce1 ...C13 3.3776( 6) 3.3778 3.4256 3.3810 3.4017

Ce1 ...C9 3.3758( 4) 3.3761 3.4220 3.3798 3.3991

N3 ...O11 2.5804( 3) 2.5807 2.6408 2.5846 2.6107

N3 ...O9 2.5779( 4) 2.5781 2.6376 2.5812 2.6078

N3 ...O7 2.8521( 4) 2.8521 2.9041 2.8535 2.8781

N3 ...O1 2.9628( 4) 2.9630 3.0149 2.9655 2.9889

N3 ...C21 2.3802( 4) 2.3803 2.4422 2.3828 2.4112

N3 ...O10 3.5094( 6) 3.5109 3.5646 3.5186 3.5378

N3 ...C14 3.8739( 6) 3.8739 3.9141 3.8754 3.8940

N3 ...O12 3.5100( 6) 3.5112 3.5633 3.5179 3.5372

N3 ...C15 2.3842( 4) 2.3843 2.4458 2.3866 2.4150

N3 ...C18 2.7398( 5) 2.7414 2.8086 2.7502 2.7750

(N3 ...H18 3.6698( 7

N3 ...C19 2.3702( 4) 2.3711 2.4432 2.3783 2.4072

N3 ...H19 3.2052( 5 )

N3 ...C17 2.3777( 4) 2.3790 2.4524 2.3874 2.4157

(N3 ...H17 3.2150( 4

(N3 ...H32 3.8401( 6

O11 ...O7 3.2247( 5) 3.2247 3.2749 3.2255 3.2498

O11 ...O5 3.0961( 5) 3.0961 3.1523 3.0962 3.1242

O11 ...O1 2.9204( 5) 2.9204 2.9837 2.9217 2.9520

O11 ...C8 3.5374( 7) 3.5374 3.5865 3.5383 3.5619

O11 ...N2 2.7947( 4) 2.7947 2.8480 2.7962 2.8214

O11 ...C14 3.6366( 5) 3.6366 3.6814 3.6375 3.6590

O11 ...O12 2.2307( 3) 2.2311 2.3233 2.2370 2.2772

O11 ...C16 3.9173( 5) 3.9175 3.9580 3.9198 3.9377

O11 ...C20 2.3504( 4) 2.3506 2.4140 2.3541 2.3823

O11 ...C13 3.3646( 4) 3.3647 3.4130 3.3662 3.3888

O11 ...C9 3.3318( 6) 3.3318 3.3819 3.3328 3.3569

O11 ...C19 3.6539( 7) 3.6539 3.7021 3.6552 3.6780

(O11 ...H19 3.9912( 8

O11 ...C32 3.7382( 6) 3.7404 3.8001 3.7499 3.7703

(O11 ...H32 2.9089( 5

(O11 ...H33 3.6503( 5

(O11 ...H27A 3.5039( 6

O3 ...O9 2.9515( 5) 2.9515 3.0074 2.9520 2.9794

O3 ...O7 3.0652( 4) 3.0652 3.1181 3.0665 3.0916

O3 ...O5 3.1125( 6) 3.1125 3.1674 3.1128 3.1400

O3 ...N1 2.5764( 4) 2.5766 2.6401 2.5805 2.6083

O3 ...C8 3.7656( 7) 3.7656 3.8104 3.7665 3.7880

O3 ...N2 3.0819( 4) 3.0820 3.1331 3.0841 3.1075

O3 ...C14 3.7552( 5) 3.7552 3.8020 3.7555 3.7786

O3 ...O4 2.2254( 3) 2.2265 2.3242 2.2359 2.2754

O3 ...C2 3.9055( 7) 3.9055 3.9513 3.9065 3.9284

O3 ...C6 2.3533( 4) 2.3534 2.4254 2.3554 2.3894

O3 ...C13 3.8221( 5) 3.8221 3.8668 3.8225 3.8444

O3 ...C9 3.8172( 6) 3.8172 3.8611 3.8175 3.8391

O3 ...C5 3.6473( 6) 3.6476 3.7042 3.6516 3.6759

(O3 ...H5 3.9799( 6

O9 ...O7 2.9799( 5) 2.9800 3.0399 2.9818 3.0099

O9 ...N1 2.8352( 4) 2.8352 2.8891 2.8358 2.8621

O9 ...O1 3.3007( 6) 3.3007 3.3491 3.3018 3.3249

O9 ...O10 2.2369( 3) 2.2379 2.3310 2.2466 2.2844

O9 ...C7 3.3555( 7) 3.3556 3.4074 3.3576 3.3815

O9 ...C1 3.8164( 5) 3.8166 3.8609 3.8199 3.8388

O9 ...C16 2.3443( 4) 2.3444 2.4097 2.3463 2.3770

O9 ...C20 3.9052( 5) 3.9053 3.9458 3.9069 3.9255

O9 ...C2 3.5778( 4) 3.5779 3.6226 3.5795 3.6002

O9 ...C6 3.3539( 6) 3.3539 3.4042 3.3551 3.3791

O9 ...C17 3.6477( 7) 3.6479 3.6978 3.6507 3.6728

(O9 ...H17 3.9900( 8

O7 ...N2 2.5669( 4) 2.5670 2.6301 2.5693 2.5985

O7 ...C21 3.7588( 6) 3.7589 3.7983 3.7605 3.7786

O7 ...O8 2.2392( 4) 2.2396 2.3415 2.2461 2.2906

O7 ...C15 3.4273( 5) 3.4273 3.4794 3.4279 3.4533

O7 ...C16 3.4041( 5) 3.4041 3.4497 3.4055 3.4269

O7 ...C20 3.5796( 4) 3.5796 3.6185 3.5804 3.5991

O7 ...C13 2.3353( 3) 2.3353 2.4108 2.3354 2.3730

O7 ...C9 3.8989( 5) 3.8989 3.9447 3.8993 3.9218

O7 ...C12 3.6204( 4) 3.6218 3.6877 3.6301 3.6547

(O7 ...H12 3.9551( 6

O5 ...N1 2.9316( 4) 2.9318 2.9851 2.9347 2.9584

O5 ...O1 3.0051( 4) 3.0052 3.0601 3.0064 3.0326

O5 ...N2 2.5770( 4) 2.5774 2.6440 2.5817 2.6107

O5 ...O6 2.2373( 3) 2.2376 2.3319 2.2428 2.2847

O5 ...C7 3.7548( 7) 3.7549 3.7992 3.7556 3.7770

O5 ...C1 3.5587( 5) 3.5587 3.6093 3.5592 3.5840

O5 ...C2 3.5581( 5) 3.5581 3.6071 3.5587 3.5826

O5 ...C6 3.6533( 6) 3.6533 3.6988 3.6535 3.6760

O5 ...C13 3.9061( 6) 3.9062 3.9551 3.9070 3.9306

O5 ...C9 2.3460( 5) 2.3460 2.4223 2.3471 2.3842

O5 ...C10 3.6401( 7) 3.6412 3.7066 3.6490 3.6739

(O5 ...H10 3.9785( 6

O5 ...C28 3.5661( 5) 3.5689 3.6430 3.5809 3.6060

(O5 ...H28A 2.9379( 4

(O5 ...H28B 3.3453( 5

(O5 ...H27A 3.9263( 7

(O5 ...H27B 3.4402( 7

N1 ...O1 2.5716( 4) 2.5718 2.6334 2.5750 2.6026

N1 ...O4 3.4969( 4) 3.4984 3.5542 3.5064 3.5263

N1 ...C7 2.3753( 3) 2.3755 2.4399 2.3783 2.4077

N1 ...C1 2.3832( 3) 2.3835 2.4509 2.3881 2.4172

N1 ...C15 3.9952( 6) 3.9952 4.0319 3.9953 4.0136

N1 ...O2 3.5101( 4) 3.5122 3.5704 3.5214 3.5413

N1 ...C5 2.3662( 3) 2.3681 2.4526 2.3791 2.4103

(N1 ...H5 3.1993( 4

N1 ...C3 2.3799( 5) 2.3823 2.4693 2.3944 2.4258

(N1 ...H3 3.2140( 6

N1 ...C4 2.7535( 4) 2.7565 2.8373 2.7693 2.7969

(N1 ...H4 3.6836( 5

O1 ...C21 3.4617( 5) 3.4617 3.5140 3.4626 3.4878

O1 ...C15 3.9221( 6) 3.9221 3.9616 3.9225 3.9418

O1 ...O2 2.2395( 4) 2.2409 2.3544 2.2522 2.2977

O1 ...C16 3.7470( 5) 3.7470 3.7864 3.7474 3.7667

O1 ...C20 3.5055( 5) 3.5056 3.5518 3.5073 3.5287

O1 ...C2 2.3452( 3) 2.3452 2.4193 2.3462 2.3822

O1 ...C6 3.8985( 5) 3.8985 3.9421 3.8995 3.9203

O1 ...N7 3.4813( 5) 3.4820 3.5487 3.4883 3.5154

(O1 ...H7 3.0756( 4

O1 ...C3 3.6468( 4) 3.6474 3.7084 3.6529 3.6779

(O1 ...H3 3.9833( 5

O1 ...C32 3.1579( 5) 3.1603 3.2399 3.1719 3.2001

(O1 ...H32 2.3704( 4

(O1 ...H28B 3.3171( 5

C8 ...N2 2.3859( 3) 2.3861 2.4545 2.3896 2.4203

C8 ...C13 3.6427( 5) 3.6427 3.6917 3.6429 3.6672

C8 ...C10 2.5686( 5) 2.5712 2.6527 2.5834 2.6119

(C8 ...H10 2.7603( 5

C8 ...C11 3.8046( 7) 3.8085 3.8735 3.8211 3.8410

C8 ...C28 3.7640( 5) 3.7667 3.8371 3.7780 3.8019

(C8 ...H28A 2.9755( 4

(C8 ...H28B 3.8484( 6

C8 ...C27 3.6129( 6) 3.6198 3.7069 3.6384 3.6634

(C8 ...H27A 3.6242( 5

(C8 ...H27B 2.8364( 5

N2 ...O6 3.5080( 4) 3.5090 3.5642 3.5158 3.5366

N2 ...C21 3.9105( 6) 3.9105 3.9467 3.9110 3.9286

N2 ...O8 3.4981( 4) 3.4991 3.5542 3.5057 3.5267

N2 ...C14 2.3803( 3) 2.3804 2.4470 2.3830 2.4137

N2 ...C10 2.3753( 3) 2.3788 2.4745 2.3941 2.4267

(N2 ...H10 3.2109( 4

N2 ...C12 2.3699( 5) 2.3734 2.4681 2.3885 2.4208

(N2 ...H12 3.2052( 6

N2 ...C11 2.7437( 4) 2.7503 2.8461 2.7697 2.7982

(N2 ...H11 3.6735( 5

O6 ...C9 2.3762( 3) 2.3769 2.4626 2.3840 2.4198

O6 ...C10 2.9175( 5) 2.9180 3.0011 2.9239 2.9595

(O6 ...H10 2.6949( 5

O6 ...N4 3.9444( 5) 3.9454 4.0159 3.9530 3.9807

O6 ...C28 3.4905( 5) 3.4923 3.5743 3.5026 3.5333

(O6 ...H28A 2.5783( 4

(O6 ...H28B 3.8667( 5

O6 ...C27 3.3541( 5) 3.3602 3.4625 3.3799 3.4113

(O6 ...H27A 3.6795( 5

(O6 ...H27B 2.4300( 4

(O6 ...H27C 3.9572( 6

C21 ...C16 3.6447( 6) 3.6447 3.6851 3.6458 3.6649

C21 ...C18 3.7955( 5) 3.7963 3.8426 3.8017 3.8195

C21 ...C19 2.5676( 4) 2.5679 2.6269 2.5717 2.5974

(C21 ...H19 2.7586( 5

C21 ...C32 3.5431( 6) 3.5449 3.6118 3.5540 3.5783

(C21 ...H32 2.9025( 5

C21 ...C33 3.6482( 5) 3.6497 3.7116 3.6578 3.6806

(C21 ...H33 3.1137( 5

O10 ...C16 2.3687( 4) 2.3706 2.4494 2.3810 2.4100

O10 ...C17 2.9122( 4) 2.9125 2.9820 2.9167 2.9472

(O10 ...H17 2.6927( 4

O8 ...C13 2.3649( 3) 2.3655 2.4537 2.3721 2.4096

O8 ...C12 2.8914( 4) 2.8916 2.9819 2.8965 2.9368

(O8 ...H12 2.6648( 3

C14 ...C9 3.6366( 5) 3.6366 3.6841 3.6373 3.6603

C14 ...C12 2.5457( 3) 2.5480 2.6363 2.5600 2.5921

(C14 ...H12 2.7339( 4

C14 ...C11 3.7912( 5) 3.7951 3.8637 3.8081 3.8294

O4 ...C6 2.3741( 3) 2.3757 2.4572 2.3857 2.4165

O4 ...C5 2.9181( 5) 2.9182 2.9902 2.9198 2.9542

(O4 ...H5 2.6922( 5

O12 ...C20 2.3803( 4) 2.3816 2.4576 2.3903 2.4196

O12 ...C19 2.9254( 4) 2.9256 2.9875 2.9292 2.9565

(O12 ...H19 2.7010( 4

O12 ...C32 3.6078( 7) 3.6086 3.6790 3.6152 3.6438

(O12 ...H32 3.2199( 5

O12 ...C33 3.2497( 5) 3.2506 3.3268 3.2578 3.2887

(O12 ...H33 2.4987( 4

(O12 ...H27A 3.8486( 6

(O12 ...H34A 3.8262( 7

(O12 ...H34C 3.6661( 6

C7 ...C2 3.6307( 5) 3.6307 3.6754 3.6307 3.6530

C7 ...C5 2.5658( 5) 2.5668 2.6360 2.5740 2.6014

(C7 ...H5 2.7531( 4

C7 ...C4 3.8093( 7) 3.8108 3.8631 3.8183 3.8370

C1 ...C6 3.6345( 5) 3.6346 3.6804 3.6364 3.6575

C1 ...N7 3.4951( 5) 3.4963 3.5642 3.5044 3.5302

(C1 ...H7 2.8296( 4

C1 ...C3 2.5679( 3) 2.5686 2.6511 2.5755 2.6098

(C1 ...H3 2.7576( 3

C1 ...C4 3.8073( 5) 3.8083 3.8672 3.8151 3.8378

C1 ...C32 3.6368( 5) 3.6386 3.7069 3.6482 3.6727

(C1 ...H32 3.0632( 4

(C1 ...H28B 3.3230( 5

C15 ...C20 3.6369( 6) 3.6369 3.6780 3.6377 3.6575

C15 ...C18 3.7955( 5) 3.7964 3.8430 3.8019 3.8197

C15 ...C17 2.5593( 4) 2.5598 2.6224 2.5653 2.5911

(C15 ...H17 2.7546( 5

O2 ...C2 2.3789( 3) 2.3810 2.4700 2.3929 2.4255

O2 ...N7 2.8202( 4) 2.8204 2.9284 2.8248 2.8744

(O2 ...H7 2.0058( 3

O2 ...C3 2.9118( 4) 2.9120 2.9967 2.9162 2.9543

(O2 ...H3 2.6844( 3

O2 ...C32 3.3990( 4) 3.3991 3.4889 3.4024 3.4440

(O2 ...H32 3.1325( 4

O2 ...C31 3.8813( 6) 3.8813 3.9542 3.8814 3.9178

(O2 ...H31 3.9664( 5

(O2 ...H28B 3.3270( 4

O2 ...O13 3.9085( 5) 3.9087 3.9622 3.9120 3.9355

C16 ...C20 2.3186( 4) 2.3186 2.3789 2.3189 2.3487

C16 ...C18 2.3797( 4) 2.3810 2.4585 2.3898 2.4198

(C16 ...H18 3.2237( 6

C16 ...C19 2.7293( 4) 2.7299 2.7911 2.7350 2.7605

(C16 ...H19 3.6592( 5

(C16 ...H17 2.0285( 3

C20 ...C18 2.3747( 4) 2.3763 2.4507 2.3857 2.4135

(C20 ...H18 3.2186( 6

(C20 ...H19 2.0270( 3

C20 ...C17 2.7327( 4) 2.7336 2.7955 2.7399 2.7645

(C20 ...H17 3.6624( 5

(C20 ...H32 3.4863( 4

C2 ...C6 2.3039( 3) 2.3039 2.3700 2.3049 2.3369

C2 ...C5 2.7158( 4) 2.7168 2.7886 2.7242 2.7527

(C2 ...H5 3.6456( 5

(C2 ...H3 2.0295( 4

C2 ...C4 2.3822( 3) 2.3844 2.4794 2.3969 2.4319

(C2 ...H4 3.2292( 4

(C6 ...H5 2.0168( 2

C6 ...C3 2.7275( 4) 2.7289 2.7992 2.7372 2.7640

(C6 ...H3 3.6572( 6

C6 ...C4 2.3829( 5) 2.3851 2.4759 2.3974 2.4305

(C6 ...H4 3.2270( 6

C13 ...C9 2.3126( 3) 2.3126 2.3883 2.3129 2.3504

C13 ...C10 2.7274( 4) 2.7295 2.8162 2.7410 2.7728

(C13 ...H10 3.6571( 5

(C13 ...H12 2.0167( 4

C13 ...C11 2.3743( 3) 2.3801 2.4963 2.4010 2.4382

(C13 ...H11 3.2180( 4

(C9 ...H10 2.0253( 2

C9 ...C12 2.7283( 4) 2.7303 2.8138 2.7414 2.7721

(C9 ...H12 3.6581( 6

C9 ...C11 2.3767( 5) 2.3824 2.4938 2.4025 2.4381

(C9 ...H11 3.2215( 6

(C9 ...H27B 3.5442( 6

C5 ...C3 2.3827( 3) 2.3827 2.4714 2.3834 2.4271

(C5 ...H3 3.2291( 4

(C5 ...H4 2.0196( 4

(H5 ...C3 3.2271( 4

(H5 ...C4 2.0186( 2

(H5 ...H4 2.3240( 4

(C18 ...H19 2.0098( 4

(C18 ...H17 2.0239( 4

(H18 ...C19 2.0035( 3

(H18 ...H19 2.3079( 3

(H18 ...C17 2.0154( 3

(H18 ...H17 2.3239( 3

C19 ...C17 2.3854( 4) 2.3854 2.4610 2.3870 2.4232

(C19 ...H17 3.2281( 6

(H19 ...C17 3.2288( 6

C23 ...C25 2.7135( 5) 2.7136 2.8173 2.7152 2.7655

(C23 ...H25 3.6435( 7

C23 ...N4 2.4011( 4) 2.4012 2.5399 2.4056 2.4705

C23 ...C26 2.3936( 4) 2.3941 2.5011 2.4005 2.4476

(C23 ...H26 3.2434( 5

C23 ...N6 3.9200( 7) 3.9201 3.9812 3.9221 3.9507

C23 ...N5 2.3334( 3) 2.3334 2.4605 2.3343 2.3969

(C23 ...H5A 3.1036( 4

C23 ...C29 3.8132( 6) 3.8132 3.8671 3.8137 3.8402

(C23 ...H24 1.9760( 3

C23 ...C33 3.7218( 5) 3.7218 3.7770 3.7225 3.7494

(C23 ...H33 3.7043( 5

C23 ...C28 3.7364( 6) 3.7372 3.8358 3.7451 3.7865

(C23 ...H28C 3.9818( 5

C23 ...C27 2.8282( 4) 2.8321 2.9830 2.8527 2.9076

(C23 ...H27A 2.9907( 4

(C23 ...H27B 3.7443( 5

(C23 ...H27C 2.5821( 3

C23 ...C34 3.8997( 7) 3.9016 3.9806 3.9119 3.9411

(C23 ...H34A 3.1608( 5

(H23 ...C25 3.6430( 7

(H23 ...N4 2.5938( 3

(H23 ...C26 3.2410( 6

(H23 ...N5 3.1650( 5

(H23 ...H5A 3.8670( 6

(H23 ...C22 2.0336( 3

(H23 ...C24 1.9806( 3

(H23 ...H24 2.2626( 3

(H23 ...C33 3.9988( 5

(H23 ...H33 3.7602( 5

(H23 ...C27 2.4982( 4

(H23 ...H27A 2.5848( 5

(H23 ...H27B 3.4192( 5

(H23 ...H27C 2.0504( 3

(H23 ...C34 3.8825( 8

(H23 ...H34A 3.0244( 6

N7 ...C26 3.7175( 5) 3.7178 3.7813 3.7214 3.7495

(N7 ...H26 3.5844( 5

N7 ...C29 2.7674( 4) 2.7681 2.8722 2.7760 2.8202

N7 ...C30 2.3562( 4) 2.3563 2.4849 2.3588 2.4206

(N7 ...H30 3.1877( 5

(N7 ...H32 1.9565( 3

(N7 ...H31 1.9548( 3

N7 ...C33 2.3280( 3) 2.3280 2.4612 2.3301 2.3946

(N7 ...H33 3.1590( 5

(N7 ...H28B 3.3276( 6

(H7 ...H26 3.7220( 5

(H7 ...C29 3.6273( 5

(H7 ...C30 3.1270( 5

(H7 ...H30 3.8910( 6

(H7 ...C32 1.9071( 3

(H7 ...H32 2.2101( 4

(H7 ...C31 1.9079( 3

(H7 ...H31 2.2078( 3

(H7 ...C33 3.0986( 4

(H7 ...H33 3.8611( 6

(H7 ...H28B 3.1929( 5

(H7 ...O13 3.7353( 5

(C3 ...H4 2.0204( 3

(H3 ...C4 2.0230( 2

(H3 ...H4 2.3303( 3

C25 ...N4 3.6363( 5) 3.6366 3.7219 3.6413 3.6793

(C25 ...H26 2.0018( 3

(C25 ...H5A 1.9201( 3

C25 ...C22 2.3985( 3) 2.3987 2.5060 2.4027 2.4523

C25 ...C29 3.7541( 5) 3.7541 3.8151 3.7544 3.7846

C25 ...C30 3.4792( 5) 3.4792 3.5463 3.4794 3.5127

(C25 ...H30 3.5973( 6

C25 ...C24 2.3177( 4) 2.3177 2.4337 2.3201 2.3757

(C25 ...H24 3.1523( 5

C25 ...C31 3.7417( 5) 3.7417 3.8089 3.7431 3.7753

(C25 ...H28C 3.9754( 5

(C25 ...H35C 3.8653( 7

(H25 ...C26 1.9947( 3

(H25 ...H26 2.2904( 3

(H25 ...N5 1.9734( 3

(H25 ...H5A 2.2270( 3

(H25 ...C22 3.2383( 5

(H25 ...C30 3.5769( 5

(H25 ...H30 3.5333( 6

(H25 ...C24 3.1514( 6

(H25 ...H24 3.9131( 6

(H25 ...C31 3.7271( 5

(H25 ...H31 3.7951( 6

(H25 ...O13 3.8016( 6

C10 ...C12 2.3935( 3) 2.3936 2.5159 2.3944 2.4547

(C10 ...H12 3.2375( 4

(C10 ...H11 2.0154( 4

(C10 ...H27B 3.7748( 5

(H10 ...C12 3.2384( 4

(H10 ...C11 2.0214( 2

(H10 ...H11 2.3239( 4

(H10 ...H27B 3.4774( 5

(H10 ...O14 3.7882( 7

N4 ...C26 2.4058( 3) 2.4068 2.5235 2.4170 2.4652

N4 ...H26 2.6071( 5

N4 ...C24 3.6232( 5) 3.6233 3.7170 3.6259 3.6702

N4 ...C32 3.7466( 6) 3.7467 3.8060 3.7481 3.7763

(N4 ...H32 3.6478( 5

N4 ...C33 3.9325( 8) 3.9325 3.9880 3.9337 3.9603

(N4 ...H33 3.9724( 8

(N4 ...H28A 1.9786( 3

(N4 ...H28B 1.9785( 3

(N4 ...H28C 1.9786( 3

(N4 ...H27A 2.0028( 3

(N4 ...H27B 2.0029( 3

(N4 ...H27C 2.0028( 3

C26 ...N5 2.3584( 4) 2.3587 2.4725 2.3641 2.4156

(C26 ...H5A 3.1297( 5

C26 ...C29 3.9041( 7) 3.9041 3.9583 3.9050 3.9312

C26 ...C30 3.8005( 7) 3.8006 3.8591 3.8032 3.8299

C26 ...C24 2.7226( 3) 2.7231 2.8228 2.7298 2.7729

(C26 ...H24 3.6525( 4

C26 ...C32 3.8076( 5) 3.8079 3.8723 3.8124 3.8401

C26 ...C31 3.7191( 5) 3.7193 3.7815 3.7232 3.7504

C26 ...C33 3.8984( 5) 3.8985 3.9558 3.9006 3.9272

C26 ...C28 2.8621( 4) 2.8644 2.9769 2.8784 2.9206

(C26 ...H28A 3.7808( 5

(C26 ...H28B 3.0057( 5

(C26 ...H28C 2.6446( 4

C26 ...C27 3.7512( 6) 3.7567 3.8541 3.7750 3.8054

(C26 ...H27C 3.9701( 7

C26 ...O13 3.3019( 4) 3.3024 3.3846 3.3084 3.3435

(H26 ...N5 3.1938( 5

(H26 ...H5A 3.8993( 6

(H26 ...C22 2.0412( 4

(H26 ...C24 3.6524( 4

(H26 ...C32 3.8871( 5

(H26 ...C31 3.7013( 6

(H26 ...H31 3.9485( 6

(H26 ...C28 2.5573( 3

(H26 ...H28A 3.4850( 4

(H26 ...H28B 2.6245( 4

(H26 ...H28C 2.1357( 3

(H26 ...O13 2.3879( 3

(C12 ...H11 2.0209( 3

(H12 ...C11 2.0269( 2

(H12 ...H11 2.3297( 3

N6 ...N5 3.6464( 5) 3.6464 3.7150 3.6479 3.6807

(N6 ...H5A 3.7703( 5

N6 ...C30 2.4071( 3) 2.4073 2.5271 2.4124 2.4672

(N6 ...H30 2.6167( 5

N6 ...C24 3.4905( 6) 3.4905 3.5624 3.4910 3.5264

(N6 ...H24 3.5424( 5

N6 ...C32 3.6213( 6) 3.6213 3.7176 3.6214 3.6695

N6 ...C31 3.6333( 5) 3.6333 3.7245 3.6336 3.6789

N6 ...C33 2.4046( 4) 2.4047 2.5383 2.4084 2.4715

(N6 ...H33 2.5979( 3

(N6 ...H35A 1.9970( 3

(N6 ...H35B 1.9970( 3

(N6 ...H35C 1.9970( 3

(N6 ...H34A 2.0057( 3

(N6 ...H34B 2.0055( 3

(N6 ...H34C 2.0056( 3

N5 ...C22 2.7573( 3) 2.7577 2.8602 2.7638 2.8090

N5 ...C29 3.6343( 5) 3.6344 3.7009 3.6363 3.6676

N5 ...C30 3.6997( 5) 3.6997 3.7664 3.7016 3.7331

(N5 ...H30 3.7029( 5

(N5 ...H24 1.9569( 3

N5 ...C35 3.8183( 7) 3.8196 3.9039 3.8290 3.8618

(N5 ...H35C 3.1457( 6

(H5A ...C22 3.6173( 5

(H5A ...C29 3.9403( 6

(H5A ...C30 3.8989( 6

(H5A ...H30 3.6956( 5

(H5A ...C24 1.9053( 3

(H5A ...H24 2.2080( 4

(H5A ...C35 3.6061( 6

(H5A ...H35B 3.9549( 7

(H5A ...H35C 2.8094( 5

C22 ...C29 3.9270( 8) 3.9270 3.9777 3.9277 3.9524

C22 ...C24 2.3913( 4) 2.3920 2.5092 2.4001 2.4506

(C22 ...H24 3.2281( 5

C22 ...C32 3.6974( 5) 3.6978 3.7568 3.7022 3.7273

(C22 ...H32 3.9269( 6

C22 ...C33 3.6006( 6) 3.6006 3.6556 3.6020 3.6281

(C22 ...H33 3.7819( 6

C22 ...C28 2.4416( 4) 2.4448 2.5790 2.4625 2.5119

(C22 ...H28A 3.2024( 5

(C22 ...H28B 2.7764( 5

(C22 ...H28C 2.6147( 3

C22 ...C27 2.4418( 4) 2.4500 2.6038 2.4782 2.5269

(C22 ...H27A 2.7891( 4

(C22 ...H27B 3.2043( 4

(C22 ...H27C 2.5950( 5

(C29 ...H30 2.0389( 4

C29 ...C24 3.6688( 5) 3.6689 3.7322 3.6710 3.7005

C29 ...C32 2.4019( 4) 2.4029 2.5240 2.4133 2.4635

(C29 ...H32 3.2385( 5

C29 ...C31 2.3964( 3) 2.3973 2.5144 2.4067 2.4559

(C29 ...H31 3.2331( 5

(C29 ...H33 2.0443( 3

C29 ...C35 2.4321( 4) 2.4373 2.5815 2.4600 2.5094

(C29 ...H35A 2.6835( 4

(C29 ...H35B 3.2068( 5

(C29 ...H35C 2.6732( 4

C29 ...C34 2.4443( 4) 2.4520 2.6014 2.4789 2.5267

(C29 ...H34A 2.6166( 4

(C29 ...H34B 3.2071( 4

(C29 ...H34C 2.7760( 4

C30 ...C32 2.7186( 3) 2.7187 2.8374 2.7217 2.7781

(C30 ...H32 3.6484( 4

(C30 ...H31 1.9905( 3

C30 ...C33 2.3902( 4) 2.3902 2.5155 2.3907 2.4528

(C30 ...H33 3.2385( 6

C30 ...C35 2.8493( 4) 2.8520 2.9788 2.8681 2.9154

(C30 ...H35A 2.8378( 4

(C30 ...H35B 3.7903( 5

(C30 ...H35C 2.7628( 5

C30 ...C34 3.7565( 6) 3.7599 3.8622 3.7755 3.8111

(C30 ...H34A 3.9651( 7

(H30 ...C32 3.6482( 4

(H30 ...C31 2.0023( 3

(H30 ...H31 2.2845( 3

(H30 ...C33 3.2442( 5

(H30 ...C35 2.5429( 3

(H30 ...H35A 2.4157( 3

(H30 ...H35B 3.4975( 4

(H30 ...H35C 2.2908( 3

C24 ...C35 3.9706( 7) 3.9715 4.0525 3.9790 4.0120

(C24 ...H35C 3.5558( 6

(C24 ...H27C 3.8850( 4

C24 ...C34 3.6845( 5) 3.6856 3.7714 3.6945 3.7285

(C24 ...H34A 3.2062( 4

(C24 ...H34B 3.7992( 6

(H24 ...C35 3.8744( 6

(H24 ...H35B 3.8952( 7

(H24 ...H35C 3.5335( 5

(H24 ...C34 3.5026( 5

(H24 ...H34A 3.0945( 4

(H24 ...H34B 3.3891( 5

C32 ...C31 2.2998( 4) 2.2999 2.4324 2.3016 2.3661

(C32 ...H31 3.1329( 6

(C32 ...H33 1.9723( 3

C32 ...C28 3.8642( 8) 3.8643 3.9320 3.8660 3.8981

(C32 ...H28B 3.1277( 6

(C32 ...H27A 3.8869( 5

(C32 ...H34A 3.9233( 5

(H32 ...C31 3.1345( 5

(H32 ...H31 3.8940( 6

(H32 ...C33 1.9691( 3

(H32 ...H33 2.2523( 3

(H32 ...C28 3.6124( 6

(H32 ...H28B 2.8330( 5

(H32 ...H27A 3.5552( 4

C11 ...O14 3.4112( 4) 3.4116 3.5541 3.4185 3.4828

(H11 ...O14 2.5161( 3

C31 ...C33 2.6955( 5) 2.6956 2.8111 2.6982 2.7533

(C31 ...H33 3.6251( 7

(H31 ...C33 3.6250( 7

(C33 ...H28B 3.9673( 7

C33 ...C35 3.7487( 5) 3.7503 3.8538 3.7617 3.8021

(C33 ...H27A 3.7671( 6

C33 ...C34 2.8410( 4) 2.8446 2.9901 2.8641 2.9173

(C33 ...H34A 2.6503( 4

(C33 ...H34B 3.7698( 5

(C33 ...H34C 2.9412( 3

(H33 ...H27A 3.3414( 6

(H33 ...C34 2.5127( 4

(H33 ...H34A 2.1721( 4

(H33 ...H34B 3.4575( 6

(H33 ...H34C 2.4821( 3

C28 ...C27 2.4740( 4) 2.4752 2.6509 2.4886 2.5630

(C28 ...H27A 2.9549( 4

(C28 ...H27B 2.4965( 5

(C28 ...H27C 3.1972( 5

C28 ...O13 3.5384( 7) 3.5398 3.6148 3.5488 3.5773

(H28A ...H28B 1.5676( 2

(H28A ...H28C 1.5676( 2

(H28A ...C27 2.4793( 3

(H28A ...H27A 3.0120( 4

(H28A ...H27B 2.1297( 3

(H28A ...H27C 3.2353( 4

(H28B ...H28C 1.5676( 2

(H28B ...C27 2.9706( 5

(H28B ...H27A 3.1757( 5

(H28B ...H27B 3.0604( 5

(H28B ...H27C 3.7960( 5

(H28B ...O13 3.3164( 6

(H28C ...C27 3.1911( 5

(H28C ...H27A 3.7854( 6

(H28C ...H27B 3.2283( 6

(H28C ...H27C 3.7516( 6

(H28C ...O13 2.8840( 5

C35 ...C34 2.5103( 4) 2.5106 2.6580 2.5164 2.5843

(C35 ...H34A 3.2003( 4

(C35 ...H34B 2.5180( 5

(C35 ...H34C 3.0364( 5

(H35A ...H35B 1.5678( 2

(H35A ...H35C 1.5678( 2

(H35A ...C34 3.1171( 5

(H35A ...H34A 3.8891( 6

(H35A ...H34B 3.2118( 5

(H35A ...H34C 3.4093( 6

(H35B ...H35C 1.5677( 2

(H35B ...C34 2.4996( 3

(H35B ...H34A 3.2615( 4

(H35B ...H34B 2.1499( 3

(H35B ...H34C 3.0222( 4

(H35C ...C34 3.1354( 5

(H35C ...H34A 3.6357( 6

(H35C ...H34B 3.1264( 6

(H35C ...H34C 3.8062( 6

(H27A ...H27B 1.5677( 3

(H27A ...H27C 1.5676( 2

(H27A ...H34A 3.9190( 6

(H27B ...H27C 1.5677( 3

(H34A ...H34B 1.5677( 2

(H34A ...H34C 1.5678( 3

(H34B ...H34C 1.5675( 3

Number of contacts: 575

Equivalent positions:

x,y,z

1/2-x,1/2-y,1/2+z

1/2+x,1/2-y,-z

- x,+y,1/2-z

plus the centrosymmetric ones

Maximum translation by 2 unit cell

S29. Intermolecular contacts less than 4.00 Angstrom

Distance s.u .

N3 ...O8 -x+1/2,+y+1/2,+z 3.6528 0.0007

N3 ...O2 -x+1/2,+y-1/2,+z 3.9974 0.0007

N3 ...H3 -x+1/2,+y-1/2,+z 3.5976 0.0005

N3 ...C12 -x+1/2,+y+1/2,+z 3.8767 0.0006

N3 ...H12 -x+1/2,+y+1/2,+z 2.9496 0.0004

N3 ...H24 -x+1/2,-y+1/2,+z+1/2 3.5209 0.0005

O11 ...O2 -x+1/2,+y-1/2,+z 3.6306 0.0005

O11 ...N7 -x+1/2,+y-1/2,+z 3.8582 0.0006

O11 ...H7 -x+1/2,+y-1/2,+z 3.3660 0.0005

O11 ...C31 -x+1/2,+y-1/2,+z 3.7506 0.0005

O11 ...H31 -x+1/2,+y-1/2,+z 3.0961 0.0005

O3 ...C18 x+1/2,-y+1/2,-z+1 3.5827 0.0006

O3 ...H18 x+1/2,-y+1/2,-z+1 2.7339 0.0004

O3 ...H19 x+1/2,-y+1/2,-z+1 3.6666 0.0007

O3 ...C35 -x+1/2,-y+1/2,+z+1/2 3.9429 0.0006

O3 ...H35B -x+1/2,-y+1/2,+z+1/2 3.0404 0.0005

O3 ...C34 -x+1/2,-y+1/2,+z+1/2 3.5292 0.0006

O3 ...H34B -x+1/2,-y+1/2,+z+1/2 2.5787 0.0004

O3 ...H34C -x+1/2,-y+1/2,+z+1/2 3.8611 0.0007

O9 ...O8 -x+1/2,+y+1/2,+z 3.2655 0.0005

O9 ...H23 -x+1/2,-y+1/2,+z+1/2 3.9831 0.0005

O9 ...C25 x,-y+1,+z+1/2 3.2980 0.0004

O9 ...H25 x,-y+1,+z+1/2 2.6939 0.0004

O9 ...N5 x,-y+1,+z+1/2 3.2885 0.0006

O9 ...H5A x,-y+1,+z+1/2 2.7203 0.0005

O9 ...H24 -x+1/2,-y+1/2,+z+1/2 3.3767 0.0005

O9 ...C34 -x+1/2,-y+1/2,+z+1/2 3.6675 0.0005

O9 ...H34A -x+1/2,-y+1/2,+z+1/2 3.4008 0.0005

O9 ...H34B -x+1/2,-y+1/2,+z+1/2 3.0430 0.0004

O7 ...O2 -x+1/2,+y-1/2,+z 3.7006 0.0004

O7 ...N5 -x+1/2,-y+1/2,+z+1/2 3.6453 0.0004

O7 ...H5A -x+1/2,-y+1/2,+z+1/2 3.2942 0.0004

O7 ...C24 -x+1/2,-y+1/2,+z+1/2 3.2052 0.0004

O7 ...H24 -x+1/2,-y+1/2,+z+1/2 2.3666 0.0003

O7 ...C35 -x+1/2,-y+1/2,+z+1/2 3.7780 0.0005

O7 ...H35B -x+1/2,-y+1/2,+z+1/2 3.2780 0.0004

O7 ...H35C -x+1/2,-y+1/2,+z+1/2 3.5389 0.0005

O7 ...C34 -x+1/2,-y+1/2,+z+1/2 3.9932 0.0007

O7 ...H34B -x+1/2,-y+1/2,+z+1/2 3.3316 0.0005

O5 ...C18 x+1/2,-y+1/2,-z+1 3.9038 0.0006

O5 ...H18 x+1/2,-y+1/2,-z+1 3.2061 0.0004

O5 ...H17 x+1/2,-y+1/2,-z+1 3.8486 0.0006

O5 ...C4 -x+1,-y+1,-z+1 3.5185 0.0005

O5 ...H4 -x+1,-y+1,-z+1 2.6828 0.0004

N1 ...C25 x,-y+1,+z+1/2 3.8192 0.0006

N1 ...H25 x,-y+1,+z+1/2 3.6756 0.0006

N1 ...C4 -x+1,-y+1,-z+1 3.7468 0.0005

N1 ...H4 -x+1,-y+1,-z+1 3.5374 0.0005

N1 ...N5 x,-y+1,+z+1/2 3.6338 0.0004

N1 ...H5A x,-y+1,+z+1/2 3.3693 0.0004

O1 ...O8 -x+1/2,+y+1/2,+z 3.2532 0.0004

O1 ...C14 -x+1/2,+y+1/2,+z 3.8833 0.0005

O1 ...C12 -x+1/2,+y+1/2,+z 3.9677 0.0007

O1 ...H12 -x+1/2,+y+1/2,+z 3.3623 0.0007

C8 ...C18 x+1/2,-y+1/2,-z+1 3.6173 0.0005

C8 ...H18 x+1/2,-y+1/2,-z+1 3.0416 0.0005

C8 ...C17 x+1/2,-y+1/2,-z+1 3.5845 0.0006

C8 ...H17 x+1/2,-y+1/2,-z+1 2.9826 0.0005

C8 ...C4 -x+1,-y+1,-z+1 3.9743 0.0006

C8 ...H4 -x+1,-y+1,-z+1 3.0609 0.0005

N2 ...H18 x+1/2,-y+1/2,-z+1 3.5572 0.0005

O6 ...C18 x+1/2,-y+1/2,-z+1 3.7074 0.0006

O6 ...H18 x+1/2,-y+1/2,-z+1 3.4202 0.0006

O6 ...C23 -x+1,+y,-z+1/2 3.9185 0.0006

O6 ...H23 -x+1,+y,-z+1/2 3.5165 0.0006

O6 ...C17 x+1/2,-y+1/2,-z+1 3.2459 0.0004

O6 ...H17 x+1/2,-y+1/2,-z+1 2.5161 0.0003

O6 ...C4 -x+1,-y+1,-z+1 3.7395 0.0006

O6 ...H4 -x+1,-y+1,-z+1 2.8500 0.0005

O6 ...C27 -x+1,+y,-z+1/2 3.7089 0.0006

O6 ...H27B -x+1,+y,-z+1/2 3.9154 0.0007

O6 ...H27C -x+1,+y,-z+1/2 2.8700 0.0004

C21 ...O2 -x+1/2,+y-1/2,+z 3.1268 0.0005

C21 ...N7 -x+1/2,+y-1/2,+z 3.7516 0.0006

C21 ...H7 -x+1/2,+y-1/2,+z 3.1305 0.0006

C21 ...H12 -x+1/2,+y+1/2,+z 3.8102 0.0006

C21 ...C31 -x+1/2,+y-1/2,+z 3.7811 0.0005

C21 ...H31 -x+1/2,+y-1/2,+z 3.1319 0.0004

C21 ...O13 -x+1/2,+y-1/2,+z 3.8804 0.0005

O10 ...O8 -x+1/2,+y+1/2,+z 3.3928 0.0005

O10 ...C23 -x+1/2,-y+1/2,+z+1/2 3.3915 0.0006

O10 ...H23 -x+1/2,-y+1/2,+z+1/2 2.5690 0.0004

O10 ...C25 x,-y+1,+z+1/2 3.3754 0.0005

O10 ...H25 x,-y+1,+z+1/2 2.8614 0.0005

O10 ...N5 x,-y+1,+z+1/2 3.3692 0.0005

O10 ...H5A x,-y+1,+z+1/2 2.8785 0.0004

O10 ...C30 x,-y+1,+z+1/2 3.3890 0.0005

O10 ...H30 x,-y+1,+z+1/2 2.6402 0.0004

O10 ...C24 -x+1/2,-y+1/2,+z+1/2 3.7855 0.0008

O10 ...H24 -x+1/2,-y+1/2,+z+1/2 3.3628 0.0006

O10 ...H31 x,-y+1,+z+1/2 3.9387 0.0008

O10 ...C35 x,-y+1,+z+1/2 3.6747 0.0006

O10 ...H35A x,-y+1,+z+1/2 3.7855 0.0005

O10 ...H35C x,-y+1,+z+1/2 2.8094 0.0005

O10 ...H27A -x+1/2,-y+1/2,+z+1/2 3.9222 0.0006

O10 ...H27C -x+1/2,-y+1/2,+z+1/2 3.4903 0.0004

O10 ...H34A -x+1/2,-y+1/2,+z+1/2 3.3050 0.0004

O10 ...H34B -x+1/2,-y+1/2,+z+1/2 3.9503 0.0006

O8 ...N3 -x+1/2,+y-1/2,+z 3.6528 0.0007

O8 ...O9 -x+1/2,+y-1/2,+z 3.2655 0.0005

O8 ...O1 -x+1/2,+y-1/2,+z 3.2532 0.0004

O8 ...O10 -x+1/2,+y-1/2,+z 3.3928 0.0005

O8 ...C1 -x+1/2,+y-1/2,+z 3.0947 0.0004

O8 ...C15 -x+1/2,+y-1/2,+z 3.0086 0.0005

O8 ...O2 -x+1/2,+y-1/2,+z 3.3577 0.0005

O8 ...C16 -x+1/2,+y-1/2,+z 3.1984 0.0006

O8 ...C2 -x+1/2,+y-1/2,+z 3.5381 0.0007

O8 ...C17 -x+1/2,+y-1/2,+z 3.7248 0.0006

O8 ...H17 -x+1/2,+y-1/2,+z 3.8978 0.0005

O8 ...C25 -x+1/2,-y+1/2,+z+1/2 3.9529 0.0006

O8 ...N5 -x+1/2,-y+1/2,+z+1/2 2.8160 0.0004

O8 ...H5A -x+1/2,-y+1/2,+z+1/2 2.0417 0.0003

O8 ...C24 -x+1/2,-y+1/2,+z+1/2 3.2784 0.0004

O8 ...H24 -x+1/2,-y+1/2,+z+1/2 2.9434 0.0004

O8 ...C35 -x+1/2,-y+1/2,+z+1/2 3.5426 0.0005

O8 ...H35B -x+1/2,-y+1/2,+z+1/2 3.4556 0.0004

O8 ...H35C -x+1/2,-y+1/2,+z+1/2 2.8024 0.0004

C14 ...O1 -x+1/2,+y-1/2,+z 3.8833 0.0005

C14 ...C1 -x+1/2,+y-1/2,+z 3.5165 0.0005

C14 ...O2 -x+1/2,+y-1/2,+z 3.3295 0.0005

C14 ...N5 -x+1/2,-y+1/2,+z+1/2 3.5743 0.0005

C14 ...H5A -x+1/2,-y+1/2,+z+1/2 2.9584 0.0004

C14 ...C24 -x+1/2,-y+1/2,+z+1/2 3.6072 0.0005

C14 ...H24 -x+1/2,-y+1/2,+z+1/2 2.9768 0.0004

C14 ...C35 -x+1/2,-y+1/2,+z+1/2 3.6579 0.0006

C14 ...H35B -x+1/2,-y+1/2,+z+1/2 3.2538 0.0005

C14 ...H35C -x+1/2,-y+1/2,+z+1/2 3.1870 0.0005

O4 ...C18 x+1/2,-y+1/2,-z+1 3.6193 0.0005

O4 ...H18 x+1/2,-y+1/2,-z+1 3.2043 0.0005

O4 ...C19 x+1/2,-y+1/2,-z+1 3.2521 0.0005

O4 ...H19 x+1/2,-y+1/2,-z+1 2.4622 0.0004

O4 ...H25 x,-y+1,+z+1/2 3.8188 0.0006

O4 ...H35B -x+1/2,-y+1/2,+z+1/2 3.6451 0.0006

O4 ...C34 -x+1/2,-y+1/2,+z+1/2 3.5060 0.0005

O4 ...H34B -x+1/2,-y+1/2,+z+1/2 2.8870 0.0004

O4 ...H34C -x+1/2,-y+1/2,+z+1/2 3.2427 0.0004

O4 ...O13 -x+1,-y+1,-z+1 2.8713 0.0004

O4 ...O14 -x+1,-y,-z+1 2.8285 0.0004

O12 ...O2 -x+1/2,+y-1/2,+z 3.2084 0.0005

O12 ...N7 -x+1/2,+y-1/2,+z 3.2806 0.0006

O12 ...H7 -x+1/2,+y-1/2,+z 2.7779 0.0005

O12 ...C31 -x+1/2,+y-1/2,+z 3.1803 0.0004

O12 ...H31 -x+1/2,+y-1/2,+z 2.5322 0.0003

O12 ...O13 -x+1/2,+y-1/2,+z 2.8402 0.0004

C7 ...C18 x+1/2,-y+1/2,-z+1 3.5561 0.0005

C7 ...H18 x+1/2,-y+1/2,-z+1 2.9184 0.0003

C7 ...C19 x+1/2,-y+1/2,-z+1 3.6212 0.0006

C7 ...H19 x+1/2,-y+1/2,-z+1 3.0580 0.0006

C7 ...H3 -x+1,-y+1,-z+1 3.9978 0.0005

C7 ...H25 x,-y+1,+z+1/2 3.5298 0.0004

C7 ...H35B -x+1/2,-y+1/2,+z+1/2 3.7064 0.0006

C7 ...C34 -x+1/2,-y+1/2,+z+1/2 3.6585 0.0004

C7 ...H34B -x+1/2,-y+1/2,+z+1/2 2.8282 0.0003

C7 ...H34C -x+1/2,-y+1/2,+z+1/2 3.6766 0.0005

C7 ...O13 -x+1,-y+1,-z+1 3.9393 0.0005

C7 ...O14 -x+1,-y,-z+1 3.8638 0.0005

C1 ...O8 -x+1/2,+y+1/2,+z 3.0947 0.0004

C1 ...C14 -x+1/2,+y+1/2,+z 3.5165 0.0005

C1 ...H5 -x+1,-y+1,-z+1 3.9237 0.0006

C1 ...H12 -x+1/2,+y+1/2,+z 3.8664 0.0007

C1 ...H5A x,-y+1,+z+1/2 3.6959 0.0007

C15 ...O8 -x+1/2,+y+1/2,+z 3.0086 0.0005

C15 ...C23 -x+1/2,-y+1/2,+z+1/2 3.7664 0.0005

C15 ...H23 -x+1/2,-y+1/2,+z+1/2 3.1352 0.0004

C15 ...C25 x,-y+1,+z+1/2 3.6545 0.0004

C15 ...H25 x,-y+1,+z+1/2 3.1029 0.0004

C15 ...H12 -x+1/2,+y+1/2,+z 3.9624 0.0005

C15 ...N5 x,-y+1,+z+1/2 3.5003 0.0005

C15 ...H5A x,-y+1,+z+1/2 2.8382 0.0005

C15 ...H30 x,-y+1,+z+1/2 3.8136 0.0006

C15 ...C24 -x+1/2,-y+1/2,+z+1/2 3.7254 0.0007

C15 ...H24 -x+1/2,-y+1/2,+z+1/2 3.0454 0.0006

C15 ...H35C x,-y+1,+z+1/2 3.4852 0.0005

C15 ...H34A -x+1/2,-y+1/2,+z+1/2 3.5570 0.0004

C15 ...H34B -x+1/2,-y+1/2,+z+1/2 3.7260 0.0005

O2 ...N3 -x+1/2,+y+1/2,+z 3.9974 0.0007

O2 ...O11 -x+1/2,+y+1/2,+z 3.6306 0.0005

O2 ...O7 -x+1/2,+y+1/2,+z 3.7006 0.0004

O2 ...C21 -x+1/2,+y+1/2,+z 3.1268 0.0005

O2 ...O8 -x+1/2,+y+1/2,+z 3.3577 0.0005

O2 ...C14 -x+1/2,+y+1/2,+z 3.3295 0.0005

O2 ...O12 -x+1/2,+y+1/2,+z 3.2084 0.0005

O2 ...C20 -x+1/2,+y+1/2,+z 3.3433 0.0007

O2 ...C13 -x+1/2,+y+1/2,+z 3.7612 0.0007

O2 ...H5 -x+1,-y+1,-z+1 3.8605 0.0007

O2 ...C19 -x+1/2,+y+1/2,+z 3.6598 0.0006

O2 ...H19 -x+1/2,+y+1/2,+z 3.6786 0.0006

O2 ...H12 -x+1/2,+y+1/2,+z 3.9410 0.0006

C16 ...O8 -x+1/2,+y+1/2,+z 3.1984 0.0006

C16 ...H23 -x+1/2,-y+1/2,+z+1/2 3.6054 0.0006

C16 ...H3 -x+1/2,+y-1/2,+z 3.5769 0.0005

C16 ...C12 -x+1/2,+y+1/2,+z 3.8293 0.0005

C16 ...H12 -x+1/2,+y+1/2,+z 3.0003 0.0004

C16 ...H5A x,-y+1,+z+1/2 3.8781 0.0005

C16 ...C24 -x+1/2,-y+1/2,+z+1/2 3.8827 0.0006

C16 ...H24 -x+1/2,-y+1/2,+z+1/2 3.1711 0.0005

C20 ...O2 -x+1/2,+y-1/2,+z 3.3433 0.0007

C20 ...H3 -x+1/2,+y-1/2,+z 3.2387 0.0004

C20 ...C12 -x+1/2,+y+1/2,+z 3.7627 0.0007

C20 ...H12 -x+1/2,+y+1/2,+z 2.8835 0.0005

C20 ...H11 -x+1/2,+y+1/2,+z 3.9753 0.0005

C2 ...O8 -x+1/2,+y+1/2,+z 3.5381 0.0007

C2 ...C5 -x+1,-y+1,-z+1 3.7614 0.0005

C2 ...H5 -x+1,-y+1,-z+1 3.7792 0.0005

C2 ...C4 -x+1,-y+1,-z+1 3.6755 0.0006

C2 ...H4 -x+1,-y+1,-z+1 3.6356 0.0005

C2 ...N5 x,-y+1,+z+1/2 3.5131 0.0005

C2 ...H5A x,-y+1,+z+1/2 3.2380 0.0005

C2 ...C24 x,-y+1,+z+1/2 3.9261 0.0005

C2 ...H24 x,-y+1,+z+1/2 3.9361 0.0005

C6 ...H18 x+1/2,-y+1/2,-z+1 3.7223 0.0005

C6 ...H19 x+1/2,-y+1/2,-z+1 3.8913 0.0006

C6 ...C3 -x+1,-y+1,-z+1 3.7598 0.0005

C6 ...H3 -x+1,-y+1,-z+1 3.6753 0.0006

C6 ...C25 x,-y+1,+z+1/2 3.4993 0.0005

C6 ...H25 x,-y+1,+z+1/2 3.3465 0.0005

C6 ...C4 -x+1,-y+1,-z+1 3.8353 0.0005

C6 ...H4 -x+1,-y+1,-z+1 3.7994 0.0006

C6 ...N5 x,-y+1,+z+1/2 3.7318 0.0005

C6 ...H5A x,-y+1,+z+1/2 3.7470 0.0006

C6 ...H34B -x+1/2,-y+1/2,+z+1/2 3.9496 0.0005

C13 ...O2 -x+1/2,+y-1/2,+z 3.7612 0.0007

C13 ...N7 -x+1/2,+y-1/2,+z 3.9649 0.0006

C13 ...H7 -x+1/2,+y-1/2,+z 3.6639 0.0005

C13 ...H35B -x+1/2,-y+1/2,+z+1/2 3.8403 0.0007

C9 ...H18 x+1/2,-y+1/2,-z+1 3.3372 0.0004

C9 ...H17 x+1/2,-y+1/2,-z+1 3.3866 0.0006

C5 ...C2 -x+1,-y+1,-z+1 3.7614 0.0005

C5 ...C3 -x+1,-y+1,-z+1 3.5238 0.0005

C5 ...H3 -x+1,-y+1,-z+1 3.6021 0.0005

C5 ...C25 x,-y+1,+z+1/2 3.5048 0.0005

C5 ...H25 x,-y+1,+z+1/2 3.6643 0.0005

C5 ...C4 -x+1,-y+1,-z+1 3.8726 0.0007

C5 ...C26 x,-y+1,+z+1/2 3.7174 0.0005

C5 ...H26 x,-y+1,+z+1/2 3.9937 0.0007

C5 ...N5 x,-y+1,+z+1/2 3.7441 0.0007

C5 ...C28 -x+1,-y+1,-z+1 3.8073 0.0005

C5 ...H28A -x+1,-y+1,-z+1 3.5362 0.0004

C5 ...H28B -x+1,-y+1,-z+1 3.7541 0.0005

C5 ...H28C -x+1,-y+1,-z+1 3.5263 0.0005

C5 ...O13 -x+1,-y+1,-z+1 3.9041 0.0005

H5 ...C1 -x+1,-y+1,-z+1 3.9237 0.0006

H5 ...O2 -x+1,-y+1,-z+1 3.8605 0.0007

H5 ...C2 -x+1,-y+1,-z+1 3.7792 0.0005

H5 ...H19 x+1/2,-y+1/2,-z+1 3.7807 0.0006

H5 ...C3 -x+1,-y+1,-z+1 3.7053 0.0006

H5 ...H3 -x+1,-y+1,-z+1 3.6562 0.0005

H5 ...C25 x,-y+1,+z+1/2 3.7562 0.0007

H5 ...H25 x,-y+1,+z+1/2 3.9032 0.0007

H5 ...C26 x,-y+1,+z+1/2 3.6693 0.0005

H5 ...H26 x,-y+1,+z+1/2 3.7556 0.0005

H5 ...C28 -x+1,-y+1,-z+1 3.0879 0.0004

H5 ...H28A -x+1,-y+1,-z+1 3.0096 0.0004

H5 ...H28B -x+1,-y+1,-z+1 3.0060 0.0004

H5 ...H28C -x+1,-y+1,-z+1 2.7308 0.0004

H5 ...O13 -x+1,-y+1,-z+1 3.0471 0.0004

C18 ...O3 x-1/2,-y+1/2,-z+1 3.5827 0.0006

C18 ...O5 x-1/2,-y+1/2,-z+1 3.9038 0.0006

C18 ...C8 x-1/2,-y+1/2,-z+1 3.6173 0.0005

C18 ...O6 x-1/2,-y+1/2,-z+1 3.7074 0.0006

C18 ...O4 x-1/2,-y+1/2,-z+1 3.6193 0.0005

C18 ...C7 x-1/2,-y+1/2,-z+1 3.5561 0.0005

C18 ...C3 -x+1/2,+y-1/2,+z 3.6659 0.0007

C18 ...H3 -x+1/2,+y-1/2,+z 2.8072 0.0005

C18 ...H4 -x+1/2,+y-1/2,+z 3.8008 0.0005

C18 ...C12 -x+1/2,+y+1/2,+z 3.5203 0.0006

C18 ...H12 -x+1/2,+y+1/2,+z 2.9140 0.0004

C18 ...C11 -x+1/2,+y+1/2,+z 3.8776 0.0006

C18 ...H11 -x+1/2,+y+1/2,+z 3.5902 0.0005

H18 ...O3 x-1/2,-y+1/2,-z+1 2.7339 0.0004

H18 ...O5 x-1/2,-y+1/2,-z+1 3.2061 0.0004

H18 ...C8 x-1/2,-y+1/2,-z+1 3.0416 0.0005

H18 ...N2 x-1/2,-y+1/2,-z+1 3.5572 0.0005

H18 ...O6 x-1/2,-y+1/2,-z+1 3.4202 0.0006

H18 ...O4 x-1/2,-y+1/2,-z+1 3.2043 0.0005

H18 ...C7 x-1/2,-y+1/2,-z+1 2.9184 0.0003

H18 ...C6 x-1/2,-y+1/2,-z+1 3.7223 0.0005

H18 ...C9 x-1/2,-y+1/2,-z+1 3.3372 0.0004

H18 ...C3 -x+1/2,+y-1/2,+z 3.8546 0.0007

H18 ...H3 -x+1/2,+y-1/2,+z 3.1011 0.0005

H18 ...H4 -x+1/2,+y-1/2,+z 3.6495 0.0005

H18 ...C12 -x+1/2,+y+1/2,+z 3.8542 0.0005

H18 ...H12 -x+1/2,+y+1/2,+z 3.4337 0.0005

H18 ...C11 -x+1/2,+y+1/2,+z 3.9614 0.0006

H18 ...H11 -x+1/2,+y+1/2,+z 3.6273 0.0005

C19 ...O4 x-1/2,-y+1/2,-z+1 3.2521 0.0005

C19 ...C7 x-1/2,-y+1/2,-z+1 3.6212 0.0006

C19 ...O2 -x+1/2,+y-1/2,+z 3.6598 0.0006

C19 ...C3 -x+1/2,+y-1/2,+z 3.7464 0.0006

C19 ...H3 -x+1/2,+y-1/2,+z 2.8275 0.0004

C19 ...C12 -x+1/2,+y+1/2,+z 3.5752 0.0007

C19 ...H12 -x+1/2,+y+1/2,+z 2.8608 0.0005

C19 ...C11 -x+1/2,+y+1/2,+z 3.8108 0.0007

C19 ...H11 -x+1/2,+y+1/2,+z 3.3256 0.0005

C19 ...O13 -x+1/2,+y-1/2,+z 3.8458 0.0006

C19 ...O14 -x+1/2,+y+1/2,+z 3.9377 0.0006

H19 ...O3 x-1/2,-y+1/2,-z+1 3.6666 0.0007

H19 ...O4 x-1/2,-y+1/2,-z+1 2.4622 0.0004

H19 ...C7 x-1/2,-y+1/2,-z+1 3.0580 0.0006

H19 ...O2 -x+1/2,+y-1/2,+z 3.6786 0.0006

H19 ...C6 x-1/2,-y+1/2,-z+1 3.8913 0.0006

H19 ...H5 x-1/2,-y+1/2,-z+1 3.7807 0.0006

H19 ...C3 -x+1/2,+y-1/2,+z 3.9835 0.0006

H19 ...H3 -x+1/2,+y-1/2,+z 3.1330 0.0004

H19 ...C12 -x+1/2,+y+1/2,+z 3.9398 0.0007

H19 ...H12 -x+1/2,+y+1/2,+z 3.3584 0.0005

H19 ...C11 -x+1/2,+y+1/2,+z 3.8539 0.0008

H19 ...H11 -x+1/2,+y+1/2,+z 3.1787 0.0006

H19 ...O13 -x+1/2,+y-1/2,+z 3.0190 0.0005

H19 ...O14 -x+1/2,+y+1/2,+z 3.2043 0.0004

C23 ...O6 -x+1,+y,-z+1/2 3.9185 0.0006

C23 ...O10 -x+1/2,-y+1/2,+z-1/2 3.3915 0.0006

C23 ...C15 -x+1/2,-y+1/2,+z-1/2 3.7664 0.0005

C23 ...H17 -x+1/2,-y+1/2,+z-1/2 3.9834 0.0005

C23 ...C4 x,-y+1,+z-1/2 3.8207 0.0005

C23 ...H4 x,-y+1,+z-1/2 3.7083 0.0005

H23 ...O9 -x+1/2,-y+1/2,+z-1/2 3.9831 0.0005

H23 ...O6 -x+1,+y,-z+1/2 3.5165 0.0006

H23 ...O10 -x+1/2,-y+1/2,+z-1/2 2.5690 0.0004

H23 ...C15 -x+1/2,-y+1/2,+z-1/2 3.1352 0.0004

H23 ...C16 -x+1/2,-y+1/2,+z-1/2 3.6054 0.0006

H23 ...C17 -x+1/2,-y+1/2,+z-1/2 3.6922 0.0006

H23 ...H17 -x+1/2,-y+1/2,+z-1/2 3.3589 0.0004

H23 ...H4 x,-y+1,+z-1/2 3.9402 0.0005

H23 ...H30 -x+1/2,+y-1/2,+z 3.8446 0.0007

N7 ...O11 -x+1/2,+y+1/2,+z 3.8582 0.0006

N7 ...C21 -x+1/2,+y+1/2,+z 3.7516 0.0006

N7 ...O12 -x+1/2,+y+1/2,+z 3.2806 0.0006

N7 ...C13 -x+1/2,+y+1/2,+z 3.9649 0.0006

N7 ...C12 -x+1/2,+y+1/2,+z 3.5910 0.0005

N7 ...H12 -x+1/2,+y+1/2,+z 3.6748 0.0005

N7 ...C11 -x+1/2,+y+1/2,+z 3.7773 0.0006

N7 ...H11 -x+1/2,+y+1/2,+z 3.9747 0.0007

H7 ...O11 -x+1/2,+y+1/2,+z 3.3660 0.0005

H7 ...C21 -x+1/2,+y+1/2,+z 3.1305 0.0006

H7 ...O12 -x+1/2,+y+1/2,+z 2.7779 0.0005

H7 ...C13 -x+1/2,+y+1/2,+z 3.6639 0.0005

H7 ...C12 -x+1/2,+y+1/2,+z 3.5476 0.0005

H7 ...H12 -x+1/2,+y+1/2,+z 3.6253 0.0004

C17 ...C8 x-1/2,-y+1/2,-z+1 3.5845 0.0006

C17 ...O6 x-1/2,-y+1/2,-z+1 3.2459 0.0004

C17 ...O8 -x+1/2,+y+1/2,+z 3.7248 0.0006

C17 ...H23 -x+1/2,-y+1/2,+z+1/2 3.6922 0.0006

C17 ...C3 -x+1/2,+y-1/2,+z 3.9778 0.0008

C17 ...H3 -x+1/2,+y-1/2,+z 3.2061 0.0006

C17 ...H4 -x+1/2,+y-1/2,+z 3.8960 0.0006

C17 ...C12 -x+1/2,+y+1/2,+z 3.6654 0.0005

C17 ...H12 -x+1/2,+y+1/2,+z 2.9990 0.0004

C17 ...H24 -x+1/2,-y+1/2,+z+1/2 3.7601 0.0005

C17 ...H35C x,-y+1,+z+1/2 3.9847 0.0006

H17 ...O5 x-1/2,-y+1/2,-z+1 3.8486 0.0006

H17 ...C8 x-1/2,-y+1/2,-z+1 2.9826 0.0005

H17 ...O6 x-1/2,-y+1/2,-z+1 2.5161 0.0003

H17 ...O8 -x+1/2,+y+1/2,+z 3.8978 0.0005

H17 ...C9 x-1/2,-y+1/2,-z+1 3.3866 0.0006

H17 ...C23 -x+1/2,-y+1/2,+z+1/2 3.9834 0.0005

H17 ...H23 -x+1/2,-y+1/2,+z+1/2 3.3589 0.0004

H17 ...H3 -x+1/2,+y-1/2,+z 3.6862 0.0006

H17 ...C10 x-1/2,-y+1/2,-z+1 3.5536 0.0005

H17 ...H10 x-1/2,-y+1/2,-z+1 3.2993 0.0004

H17 ...H4 -x+1/2,+y-1/2,+z 3.8084 0.0007

H17 ...H12 -x+1/2,+y+1/2,+z 3.5634 0.0005

H17 ...H24 -x+1/2,-y+1/2,+z+1/2 3.9859 0.0005

H17 ...H35A x,-y+1,+z+1/2 3.8885 0.0006

H17 ...H35C x,-y+1,+z+1/2 3.4844 0.0005

H17 ...H27C -x+1/2,-y+1/2,+z+1/2 3.8000 0.0007

C3 ...C6 -x+1,-y+1,-z+1 3.7598 0.0005

C3 ...C5 -x+1,-y+1,-z+1 3.5238 0.0005

C3 ...H5 -x+1,-y+1,-z+1 3.7053 0.0006

C3 ...C18 -x+1/2,+y+1/2,+z 3.6659 0.0007

C3 ...H18 -x+1/2,+y+1/2,+z 3.8546 0.0007

C3 ...C19 -x+1/2,+y+1/2,+z 3.7464 0.0006

C3 ...H19 -x+1/2,+y+1/2,+z 3.9835 0.0006

C3 ...C17 -x+1/2,+y+1/2,+z 3.9778 0.0008

C3 ...C4 -x+1,-y+1,-z+1 3.7205 0.0005

C3 ...N5 x,-y+1,+z+1/2 3.5158 0.0005

C3 ...H5A x,-y+1,+z+1/2 3.5368 0.0005

C3 ...C24 x,-y+1,+z+1/2 3.4944 0.0005

C3 ...H24 x,-y+1,+z+1/2 3.4977 0.0005

H3 ...N3 -x+1/2,+y+1/2,+z 3.5976 0.0005

H3 ...C7 -x+1,-y+1,-z+1 3.9978 0.0005

H3 ...C16 -x+1/2,+y+1/2,+z 3.5769 0.0005

H3 ...C20 -x+1/2,+y+1/2,+z 3.2387 0.0004

H3 ...C6 -x+1,-y+1,-z+1 3.6753 0.0006

H3 ...C5 -x+1,-y+1,-z+1 3.6021 0.0005

H3 ...H5 -x+1,-y+1,-z+1 3.6562 0.0005

H3 ...C18 -x+1/2,+y+1/2,+z 2.8072 0.0005

H3 ...H18 -x+1/2,+y+1/2,+z 3.1011 0.0005

H3 ...C19 -x+1/2,+y+1/2,+z 2.8275 0.0004

H3 ...H19 -x+1/2,+y+1/2,+z 3.1330 0.0004

H3 ...C17 -x+1/2,+y+1/2,+z 3.2061 0.0006

H3 ...H17 -x+1/2,+y+1/2,+z 3.6862 0.0006

H3 ...N5 x,-y+1,+z+1/2 3.8972 0.0005

H3 ...H5A x,-y+1,+z+1/2 3.9120 0.0005

H3 ...C24 x,-y+1,+z+1/2 3.5945 0.0005

H3 ...H24 x,-y+1,+z+1/2 3.3829 0.0005

C25 ...O9 x,-y+1,+z-1/2 3.2980 0.0004

C25 ...N1 x,-y+1,+z-1/2 3.8192 0.0006

C25 ...O10 x,-y+1,+z-1/2 3.3754 0.0005

C25 ...O8 -x+1/2,-y+1/2,+z-1/2 3.9529 0.0006

C25 ...C15 x,-y+1,+z-1/2 3.6545 0.0004

C25 ...C6 x,-y+1,+z-1/2 3.4993 0.0005

C25 ...C5 x,-y+1,+z-1/2 3.5048 0.0005

C25 ...H5 x,-y+1,+z-1/2 3.7562 0.0007

C25 ...C4 x,-y+1,+z-1/2 3.8335 0.0005

H25 ...O9 x,-y+1,+z-1/2 2.6939 0.0004

H25 ...N1 x,-y+1,+z-1/2 3.6756 0.0006

H25 ...O10 x,-y+1,+z-1/2 2.8614 0.0005

H25 ...O4 x,-y+1,+z-1/2 3.8188 0.0006

H25 ...C7 x,-y+1,+z-1/2 3.5298 0.0004

H25 ...C15 x,-y+1,+z-1/2 3.1029 0.0004

H25 ...C6 x,-y+1,+z-1/2 3.3465 0.0005

H25 ...C5 x,-y+1,+z-1/2 3.6643 0.0005

H25 ...H5 x,-y+1,+z-1/2 3.9032 0.0007

H25 ...C34 -x+1/2,+y+1/2,+z 3.4559 0.0007

H25 ...H34A -x+1/2,+y+1/2,+z 3.1635 0.0006

H25 ...H34B -x+1/2,+y+1/2,+z 3.2593 0.0006

H25 ...H34C -x+1/2,+y+1/2,+z 3.3739 0.0005

C10 ...H17 x+1/2,-y+1/2,-z+1 3.5536 0.0005

C10 ...H35A x+1/2,+y-1/2,-z+1/2 3.3261 0.0005

C10 ...H35B x+1/2,+y-1/2,-z+1/2 3.9265 0.0006

H10 ...H17 x+1/2,-y+1/2,-z+1 3.2993 0.0004

H10 ...C35 x+1/2,+y-1/2,-z+1/2 3.3698 0.0005

H10 ...H35A x+1/2,+y-1/2,-z+1/2 2.5896 0.0004

H10 ...H35B x+1/2,+y-1/2,-z+1/2 3.4819 0.0005

H10 ...H35C x+1/2,+y-1/2,-z+1/2 3.6186 0.0006

N4 ...C28 -x+1,+y,-z+1/2 3.8669 0.0006

N4 ...H28A -x+1,+y,-z+1/2 3.4864 0.0005

N4 ...H28C -x+1,+y,-z+1/2 3.5497 0.0005

N4 ...H27B -x+1,+y,-z+1/2 3.9082 0.0006

C4 ...O5 -x+1,-y+1,-z+1 3.5185 0.0005

C4 ...N1 -x+1,-y+1,-z+1 3.7468 0.0005

C4 ...C8 -x+1,-y+1,-z+1 3.9743 0.0006

C4 ...O6 -x+1,-y+1,-z+1 3.7395 0.0006

C4 ...C2 -x+1,-y+1,-z+1 3.6755 0.0006

C4 ...C6 -x+1,-y+1,-z+1 3.8353 0.0005

C4 ...C5 -x+1,-y+1,-z+1 3.8726 0.0007

C4 ...C23 x,-y+1,+z+1/2 3.8207 0.0005

C4 ...C3 -x+1,-y+1,-z+1 3.7205 0.0005

C4 ...C25 x,-y+1,+z+1/2 3.8335 0.0005

C4 ...C4 -x+1,-y+1,-z+1 3.8166 0.0005

C4 ...N5 x,-y+1,+z+1/2 3.6367 0.0006

C4 ...H5A x,-y+1,+z+1/2 3.9266 0.0007

C4 ...C24 x,-y+1,+z+1/2 3.6183 0.0006

C4 ...H24 x,-y+1,+z+1/2 3.9169 0.0007

C4 ...C28 -x+1,-y+1,-z+1 3.9678 0.0006

C4 ...H28A -x+1,-y+1,-z+1 3.3894 0.0005

C4 ...H28B -x+1,-y+1,-z+1 3.9805 0.0006

C4 ...H28C -x+1,-y+1,-z+1 3.9586 0.0006

H4 ...O5 -x+1,-y+1,-z+1 2.6828 0.0004

H4 ...N1 -x+1,-y+1,-z+1 3.5374 0.0005

H4 ...C8 -x+1,-y+1,-z+1 3.0609 0.0005

H4 ...O6 -x+1,-y+1,-z+1 2.8500 0.0005

H4 ...C2 -x+1,-y+1,-z+1 3.6356 0.0005

H4 ...C6 -x+1,-y+1,-z+1 3.7994 0.0006

H4 ...C18 -x+1/2,+y+1/2,+z 3.8008 0.0005

H4 ...H18 -x+1/2,+y+1/2,+z 3.6495 0.0005

H4 ...C23 x,-y+1,+z+1/2 3.7083 0.0005

H4 ...H23 x,-y+1,+z+1/2 3.9402 0.0005

H4 ...C17 -x+1/2,+y+1/2,+z 3.8960 0.0006

H4 ...H17 -x+1/2,+y+1/2,+z 3.8084 0.0007

H4 ...C22 x,-y+1,+z+1/2 3.9444 0.0006

H4 ...C24 x,-y+1,+z+1/2 3.7981 0.0007

H4 ...C28 -x+1,-y+1,-z+1 3.4120 0.0005

H4 ...H28A -x+1,-y+1,-z+1 2.7118 0.0004

H4 ...H28B -x+1,-y+1,-z+1 3.4626 0.0005

H4 ...H28C -x+1,-y+1,-z+1 3.5924 0.0006

C26 ...C5 x,-y+1,+z-1/2 3.7174 0.0005

C26 ...H5 x,-y+1,+z-1/2 3.6693 0.0005

C26 ...H28C -x+1,+y,-z+1/2 3.8396 0.0008

H26 ...C5 x,-y+1,+z-1/2 3.9938 0.0007

H26 ...H5 x,-y+1,+z-1/2 3.7556 0.0005

H26 ...H28C -x+1,+y,-z+1/2 3.5993 0.0006

H26 ...H34C -x+1/2,+y+1/2,+z 3.9705 0.0008

C12 ...N3 -x+1/2,+y-1/2,+z 3.8767 0.0006

C12 ...O1 -x+1/2,+y-1/2,+z 3.9677 0.0007

C12 ...C16 -x+1/2,+y-1/2,+z 3.8293 0.0005

C12 ...C20 -x+1/2,+y-1/2,+z 3.7627 0.0007

C12 ...C18 -x+1/2,+y-1/2,+z 3.5203 0.0006

C12 ...H18 -x+1/2,+y-1/2,+z 3.8542 0.0005

C12 ...C19 -x+1/2,+y-1/2,+z 3.5752 0.0007

C12 ...H19 -x+1/2,+y-1/2,+z 3.9398 0.0007

C12 ...N7 -x+1/2,+y-1/2,+z 3.5910 0.0005

C12 ...H7 -x+1/2,+y-1/2,+z 3.5476 0.0005

C12 ...C17 -x+1/2,+y-1/2,+z 3.6654 0.0005

C12 ...C32 -x+1/2,+y-1/2,+z 3.7194 0.0005

C12 ...H32 -x+1/2,+y-1/2,+z 3.7574 0.0005

H12 ...N3 -x+1/2,+y-1/2,+z 2.9496 0.0004

H12 ...O1 -x+1/2,+y-1/2,+z 3.3623 0.0007

H12 ...C21 -x+1/2,+y-1/2,+z 3.8102 0.0006

H12 ...C1 -x+1/2,+y-1/2,+z 3.8664 0.0007

H12 ...C15 -x+1/2,+y-1/2,+z 3.9624 0.0005

H12 ...O2 -x+1/2,+y-1/2,+z 3.9410 0.0006

H12 ...C16 -x+1/2,+y-1/2,+z 3.0003 0.0004

H12 ...C20 -x+1/2,+y-1/2,+z 2.8835 0.0005

H12 ...C18 -x+1/2,+y-1/2,+z 2.9140 0.0004

H12 ...H18 -x+1/2,+y-1/2,+z 3.4337 0.0005

H12 ...C19 -x+1/2,+y-1/2,+z 2.8608 0.0005

H12 ...H19 -x+1/2,+y-1/2,+z 3.3584 0.0005

H12 ...N7 -x+1/2,+y-1/2,+z 3.6748 0.0005

H12 ...H7 -x+1/2,+y-1/2,+z 3.6253 0.0004

H12 ...C17 -x+1/2,+y-1/2,+z 2.9990 0.0004

H12 ...H17 -x+1/2,+y-1/2,+z 3.5634 0.0005

H12 ...C32 -x+1/2,+y-1/2,+z 3.5226 0.0005

H12 ...H32 -x+1/2,+y-1/2,+z 3.3512 0.0005

N6 ...O14 x-1/2,+y+1/2,-z+1/2 3.7696 0.0007

N6 ...O14 -x+1/2,+y+1/2,+z 3.7416 0.0005

N5 ...O9 x,-y+1,+z-1/2 3.2885 0.0006

N5 ...O7 -x+1/2,-y+1/2,+z-1/2 3.6453 0.0004

N5 ...N1 x,-y+1,+z-1/2 3.6338 0.0004

N5 ...O10 x,-y+1,+z-1/2 3.3692 0.0005

N5 ...O8 -x+1/2,-y+1/2,+z-1/2 2.8160 0.0004

N5 ...C14 -x+1/2,-y+1/2,+z-1/2 3.5743 0.0005

N5 ...C15 x,-y+1,+z-1/2 3.5003 0.0005

N5 ...C2 x,-y+1,+z-1/2 3.5131 0.0005

N5 ...C6 x,-y+1,+z-1/2 3.7318 0.0005

N5 ...C5 x,-y+1,+z-1/2 3.7441 0.0007

N5 ...C3 x,-y+1,+z-1/2 3.5158 0.0005

N5 ...H3 x,-y+1,+z-1/2 3.8972 0.0005

N5 ...C4 x,-y+1,+z-1/2 3.6367 0.0006

H5A ...O9 x,-y+1,+z-1/2 2.7203 0.0005

H5A ...O7 -x+1/2,-y+1/2,+z-1/2 3.2942 0.0004

H5A ...N1 x,-y+1,+z-1/2 3.3693 0.0004

H5A ...O10 x,-y+1,+z-1/2 2.8785 0.0004

H5A ...O8 -x+1/2,-y+1/2,+z-1/2 2.0417 0.0003

H5A ...C14 -x+1/2,-y+1/2,+z-1/2 2.9584 0.0004

H5A ...C1 x,-y+1,+z-1/2 3.6959 0.0007

H5A ...C15 x,-y+1,+z-1/2 2.8382 0.0005

H5A ...C16 x,-y+1,+z-1/2 3.8781 0.0005

H5A ...C2 x,-y+1,+z-1/2 3.2380 0.0005

H5A ...C6 x,-y+1,+z-1/2 3.7470 0.0006

H5A ...C3 x,-y+1,+z-1/2 3.5368 0.0005

H5A ...H3 x,-y+1,+z-1/2 3.9120 0.0005

H5A ...C4 x,-y+1,+z-1/2 3.9266 0.0007

C22 ...H4 x,-y+1,+z-1/2 3.9444 0.0006

C22 ...H28A -x+1,+y,-z+1/2 3.7172 0.0007

C22 ...H28C -x+1,+y,-z+1/2 3.8038 0.0007

C29 ...O14 -x+1/2,+y+1/2,+z 3.8399 0.0006

C30 ...O10 x,-y+1,+z-1/2 3.3890 0.0005

C30 ...H27A -x+1/2,+y+1/2,+z 3.6815 0.0007

H30 ...O10 x,-y+1,+z-1/2 2.6402 0.0004

H30 ...C15 x,-y+1,+z-1/2 3.8136 0.0006

H30 ...H23 -x+1/2,+y+1/2,+z 3.8446 0.0007

H30 ...C27 -x+1/2,+y+1/2,+z 3.6817 0.0006

H30 ...H27A -x+1/2,+y+1/2,+z 3.2599 0.0005

H30 ...H27B -x+1/2,+y+1/2,+z 3.9853 0.0005

H30 ...H27C -x+1/2,+y+1/2,+z 3.2952 0.0005

C24 ...O7 -x+1/2,-y+1/2,+z-1/2 3.2052 0.0004

C24 ...O10 -x+1/2,-y+1/2,+z-1/2 3.7855 0.0008

C24 ...O8 -x+1/2,-y+1/2,+z-1/2 3.2784 0.0004

C24 ...C14 -x+1/2,-y+1/2,+z-1/2 3.6072 0.0005

C24 ...C15 -x+1/2,-y+1/2,+z-1/2 3.7254 0.0007

C24 ...C16 -x+1/2,-y+1/2,+z-1/2 3.8827 0.0006

C24 ...C2 x,-y+1,+z-1/2 3.9261 0.0005

C24 ...C3 x,-y+1,+z-1/2 3.4944 0.0005

C24 ...H3 x,-y+1,+z-1/2 3.5945 0.0005

C24 ...C4 x,-y+1,+z-1/2 3.6183 0.0006

C24 ...H4 x,-y+1,+z-1/2 3.7981 0.0007

H24 ...N3 -x+1/2,-y+1/2,+z-1/2 3.5209 0.0005

H24 ...O9 -x+1/2,-y+1/2,+z-1/2 3.3767 0.0005

H24 ...O7 -x+1/2,-y+1/2,+z-1/2 2.3666 0.0003

H24 ...O10 -x+1/2,-y+1/2,+z-1/2 3.3628 0.0006

H24 ...O8 -x+1/2,-y+1/2,+z-1/2 2.9434 0.0004

H24 ...C14 -x+1/2,-y+1/2,+z-1/2 2.9768 0.0004

H24 ...C15 -x+1/2,-y+1/2,+z-1/2 3.0454 0.0006

H24 ...C16 -x+1/2,-y+1/2,+z-1/2 3.1711 0.0005

H24 ...C2 x,-y+1,+z-1/2 3.9361 0.0005

H24 ...C17 -x+1/2,-y+1/2,+z-1/2 3.7601 0.0005

H24 ...H17 -x+1/2,-y+1/2,+z-1/2 3.9859 0.0005

H24 ...C3 x,-y+1,+z-1/2 3.4977 0.0005

H24 ...H3 x,-y+1,+z-1/2 3.3829 0.0005

H24 ...C4 x,-y+1,+z-1/2 3.9169 0.0007

C32 ...C12 -x+1/2,+y+1/2,+z 3.7194 0.0005

C32 ...H12 -x+1/2,+y+1/2,+z 3.5226 0.0005

C32 ...C11 -x+1/2,+y+1/2,+z 3.8789 0.0006

C32 ...H11 -x+1/2,+y+1/2,+z 3.7974 0.0007

H32 ...C12 -x+1/2,+y+1/2,+z 3.7574 0.0005

H32 ...H12 -x+1/2,+y+1/2,+z 3.3512 0.0005

C11 ...C18 -x+1/2,+y-1/2,+z 3.8776 0.0006

C11 ...H18 -x+1/2,+y-1/2,+z 3.9614 0.0006

C11 ...C19 -x+1/2,+y-1/2,+z 3.8108 0.0007

C11 ...H19 -x+1/2,+y-1/2,+z 3.8539 0.0008

C11 ...N7 -x+1/2,+y-1/2,+z 3.7773 0.0006

C11 ...C32 -x+1/2,+y-1/2,+z 3.8789 0.0006

C11 ...C31 -x+1/2,+y-1/2,+z 3.9270 0.0005

C11 ...H35A x+1/2,+y-1/2,-z+1/2 3.7280 0.0006

C11 ...H35B x+1/2,+y-1/2,-z+1/2 3.9350 0.0007

H11 ...C20 -x+1/2,+y-1/2,+z 3.9753 0.0005

H11 ...C18 -x+1/2,+y-1/2,+z 3.5902 0.0005

H11 ...H18 -x+1/2,+y-1/2,+z 3.6273 0.0005

H11 ...C19 -x+1/2,+y-1/2,+z 3.3256 0.0005

H11 ...H19 -x+1/2,+y-1/2,+z 3.1787 0.0006

H11 ...N7 -x+1/2,+y-1/2,+z 3.9747 0.0007

H11 ...C32 -x+1/2,+y-1/2,+z 3.7974 0.0007

H11 ...C33 -x+1/2,+y-1/2,+z 3.7957 0.0005

H11 ...C35 x+1/2,+y-1/2,-z+1/2 3.9063 0.0007

H11 ...H35A x+1/2,+y-1/2,-z+1/2 3.3861 0.0006

H11 ...H35B x+1/2,+y-1/2,-z+1/2 3.5007 0.0007

C31 ...O11 -x+1/2,+y+1/2,+z 3.7506 0.0005

C31 ...C21 -x+1/2,+y+1/2,+z 3.7811 0.0005

C31 ...O12 -x+1/2,+y+1/2,+z 3.1803 0.0004

C31 ...C11 -x+1/2,+y+1/2,+z 3.9270 0.0005

C31 ...H27A -x+1/2,+y+1/2,+z 3.3877 0.0005

H31 ...O11 -x+1/2,+y+1/2,+z 3.0961 0.0005

H31 ...C21 -x+1/2,+y+1/2,+z 3.1319 0.0004

H31 ...O10 x,-y+1,+z-1/2 3.9387 0.0008

H31 ...O12 -x+1/2,+y+1/2,+z 2.5322 0.0003

H31 ...H33 -x+1/2,+y+1/2,+z 3.5989 0.0006

H31 ...C27 -x+1/2,+y+1/2,+z 3.5150 0.0005

H31 ...H27A -x+1/2,+y+1/2,+z 2.6515 0.0004

H31 ...H27B -x+1/2,+y+1/2,+z 3.8109 0.0006

H31 ...H27C -x+1/2,+y+1/2,+z 3.7173 0.0005

H31 ...H34A -x+1/2,+y+1/2,+z 3.9224 0.0005

C33 ...H11 -x+1/2,+y+1/2,+z 3.7957 0.0005

C33 ...O14 -x+1/2,+y+1/2,+z 3.9387 0.0007

H33 ...H31 -x+1/2,+y-1/2,+z 3.5989 0.0006

H33 ...O14 -x+1/2,+y+1/2,+z 3.8516 0.0008

C28 ...C5 -x+1,-y+1,-z+1 3.8073 0.0005

C28 ...H5 -x+1,-y+1,-z+1 3.0879 0.0004

C28 ...N4 -x+1,+y,-z+1/2 3.8669 0.0006

C28 ...C4 -x+1,-y+1,-z+1 3.9678 0.0006

C28 ...H4 -x+1,-y+1,-z+1 3.4120 0.0005

C28 ...C28 -x+1,+y,-z+1/2 3.8591 0.0005

C28 ...H28A -x+1,+y,-z+1/2 3.8329 0.0005

C28 ...H28C -x+1,+y,-z+1/2 3.3549 0.0005

H28A ...C5 -x+1,-y+1,-z+1 3.5362 0.0004

H28A ...H5 -x+1,-y+1,-z+1 3.0096 0.0004

H28A ...N4 -x+1,+y,-z+1/2 3.4864 0.0005

H28A ...C4 -x+1,-y+1,-z+1 3.3894 0.0005

H28A ...H4 -x+1,-y+1,-z+1 2.7118 0.0004

H28A ...C22 -x+1,+y,-z+1/2 3.7172 0.0007

H28A ...C28 -x+1,+y,-z+1/2 3.8329 0.0005

H28A ...H28A -x+1,+y,-z+1/2 3.8755 0.0006

H28A ...H28C -x+1,+y,-z+1/2 3.4883 0.0005

H28A ...C27 -x+1,+y,-z+1/2 3.8471 0.0005

H28A ...H27B -x+1,+y,-z+1/2 3.8588 0.0005

H28A ...H27C -x+1,+y,-z+1/2 3.5350 0.0005

H28B ...C5 -x+1,-y+1,-z+1 3.7541 0.0005

H28B ...H5 -x+1,-y+1,-z+1 3.0060 0.0004

H28B ...C4 -x+1,-y+1,-z+1 3.9805 0.0006

H28B ...H4 -x+1,-y+1,-z+1 3.4626 0.0005

H28C ...C5 -x+1,-y+1,-z+1 3.5263 0.0005

H28C ...H5 -x+1,-y+1,-z+1 2.7308 0.0004

H28C ...N4 -x+1,+y,-z+1/2 3.5497 0.0005

H28C ...C4 -x+1,-y+1,-z+1 3.9586 0.0006

H28C ...H4 -x+1,-y+1,-z+1 3.5924 0.0006

H28C ...C26 -x+1,+y,-z+1/2 3.8396 0.0008

H28C ...H26 -x+1,+y,-z+1/2 3.5993 0.0006

H28C ...C22 -x+1,+y,-z+1/2 3.8038 0.0007

H28C ...C28 -x+1,+y,-z+1/2 3.3549 0.0005

H28C ...H28A -x+1,+y,-z+1/2 3.4883 0.0005

H28C ...H28C -x+1,+y,-z+1/2 2.6797 0.0004

C35 ...O3 -x+1/2,-y+1/2,+z-1/2 3.9429 0.0006

C35 ...O7 -x+1/2,-y+1/2,+z-1/2 3.7780 0.0005

C35 ...O10 x,-y+1,+z-1/2 3.6747 0.0006

C35 ...O8 -x+1/2,-y+1/2,+z-1/2 3.5426 0.0005

C35 ...C14 -x+1/2,-y+1/2,+z-1/2 3.6579 0.0006

C35 ...H10 x-1/2,+y+1/2,-z+1/2 3.3698 0.0005

C35 ...H11 x-1/2,+y+1/2,-z+1/2 3.9063 0.0007

C35 ...O14 x-1/2,+y+1/2,-z+1/2 3.5443 0.0005

H35A ...O10 x,-y+1,+z-1/2 3.7855 0.0005

H35A ...H17 x,-y+1,+z-1/2 3.8885 0.0006

H35A ...C10 x-1/2,+y+1/2,-z+1/2 3.3261 0.0005

H35A ...H10 x-1/2,+y+1/2,-z+1/2 2.5896 0.0004

H35A ...C11 x-1/2,+y+1/2,-z+1/2 3.7280 0.0006

H35A ...H11 x-1/2,+y+1/2,-z+1/2 3.3861 0.0006

H35A ...O14 x-1/2,+y+1/2,-z+1/2 3.1639 0.0004

H35A ...O14 -x+1/2,+y+1/2,+z 3.9678 0.0005

H35B ...O3 -x+1/2,-y+1/2,+z-1/2 3.0404 0.0005

H35B ...O7 -x+1/2,-y+1/2,+z-1/2 3.2780 0.0004

H35B ...O8 -x+1/2,-y+1/2,+z-1/2 3.4556 0.0004

H35B ...C14 -x+1/2,-y+1/2,+z-1/2 3.2538 0.0005

H35B ...O4 -x+1/2,-y+1/2,+z-1/2 3.6451 0.0006

H35B ...C7 -x+1/2,-y+1/2,+z-1/2 3.7064 0.0006

H35B ...C13 -x+1/2,-y+1/2,+z-1/2 3.8403 0.0007

H35B ...C10 x-1/2,+y+1/2,-z+1/2 3.9265 0.0006

H35B ...H10 x-1/2,+y+1/2,-z+1/2 3.4819 0.0005

H35B ...C11 x-1/2,+y+1/2,-z+1/2 3.9350 0.0007

H35B ...H11 x-1/2,+y+1/2,-z+1/2 3.5007 0.0007

H35B ...O14 x-1/2,+y+1/2,-z+1/2 3.2829 0.0004

H35C ...O7 -x+1/2,-y+1/2,+z-1/2 3.5389 0.0005

H35C ...O10 x,-y+1,+z-1/2 2.8094 0.0005

H35C ...O8 -x+1/2,-y+1/2,+z-1/2 2.8024 0.0004

H35C ...C14 -x+1/2,-y+1/2,+z-1/2 3.1870 0.0005

H35C ...C15 x,-y+1,+z-1/2 3.4852 0.0005

H35C ...C17 x,-y+1,+z-1/2 3.9847 0.0006

H35C ...H17 x,-y+1,+z-1/2 3.4844 0.0005

H35C ...H10 x-1/2,+y+1/2,-z+1/2 3.6186 0.0006

C27 ...O6 -x+1,+y,-z+1/2 3.7089 0.0006

C27 ...H30 -x+1/2,+y-1/2,+z 3.6817 0.0006

C27 ...H31 -x+1/2,+y-1/2,+z 3.5150 0.0005

C27 ...H28A -x+1,+y,-z+1/2 3.8471 0.0005

C27 ...H27B -x+1,+y,-z+1/2 3.4944 0.0006

C27 ...H27C -x+1,+y,-z+1/2 3.8839 0.0008

H27A ...O10 -x+1/2,-y+1/2,+z-1/2 3.9222 0.0006

H27A ...C30 -x+1/2,+y-1/2,+z 3.6815 0.0007

H27A ...H30 -x+1/2,+y-1/2,+z 3.2599 0.0005

H27A ...C31 -x+1/2,+y-1/2,+z 3.3877 0.0005

H27A ...H31 -x+1/2,+y-1/2,+z 2.6515 0.0004

H27B ...O6 -x+1,+y,-z+1/2 3.9154 0.0007

H27B ...N4 -x+1,+y,-z+1/2 3.9082 0.0006

H27B ...H30 -x+1/2,+y-1/2,+z 3.9853 0.0005

H27B ...H31 -x+1/2,+y-1/2,+z 3.8109 0.0006

H27B ...H28A -x+1,+y,-z+1/2 3.8588 0.0005

H27B ...C27 -x+1,+y,-z+1/2 3.4944 0.0006

H27B ...H27B -x+1,+y,-z+1/2 3.1034 0.0005

H27B ...H27C -x+1,+y,-z+1/2 3.1526 0.0006

H27C ...O6 -x+1,+y,-z+1/2 2.8700 0.0004

H27C ...O10 -x+1/2,-y+1/2,+z-1/2 3.4903 0.0004

H27C ...H17 -x+1/2,-y+1/2,+z-1/2 3.8000 0.0007

H27C ...H30 -x+1/2,+y-1/2,+z 3.2952 0.0005

H27C ...H31 -x+1/2,+y-1/2,+z 3.7173 0.0005

H27C ...H28A -x+1,+y,-z+1/2 3.5350 0.0005

H27C ...C27 -x+1,+y,-z+1/2 3.8839 0.0008

H27C ...H27B -x+1,+y,-z+1/2 3.1526 0.0006

H27C ...H27C -x+1,+y,-z+1/2 3.8885 0.0007

C34 ...O3 -x+1/2,-y+1/2,+z-1/2 3.5292 0.0006

C34 ...O9 -x+1/2,-y+1/2,+z-1/2 3.6675 0.0005

C34 ...O7 -x+1/2,-y+1/2,+z-1/2 3.9932 0.0007

C34 ...O4 -x+1/2,-y+1/2,+z-1/2 3.5060 0.0005

C34 ...C7 -x+1/2,-y+1/2,+z-1/2 3.6585 0.0004

C34 ...H25 -x+1/2,+y-1/2,+z 3.4559 0.0007

C34 ...O14 x-1/2,+y+1/2,-z+1/2 3.7261 0.0007

C34 ...O14 -x+1/2,+y+1/2,+z 3.7996 0.0005

H34A ...O9 -x+1/2,-y+1/2,+z-1/2 3.4008 0.0005

H34A ...O10 -x+1/2,-y+1/2,+z-1/2 3.3050 0.0004

H34A ...C15 -x+1/2,-y+1/2,+z-1/2 3.5570 0.0004

H34A ...H25 -x+1/2,+y-1/2,+z 3.1635 0.0006

H34A ...H31 -x+1/2,+y-1/2,+z 3.9224 0.0005

H34B ...O3 -x+1/2,-y+1/2,+z-1/2 2.5787 0.0004

H34B ...O9 -x+1/2,-y+1/2,+z-1/2 3.0430 0.0004

H34B ...O7 -x+1/2,-y+1/2,+z-1/2 3.3316 0.0005

H34B ...O10 -x+1/2,-y+1/2,+z-1/2 3.9503 0.0006

H34B ...O4 -x+1/2,-y+1/2,+z-1/2 2.8870 0.0004

H34B ...C7 -x+1/2,-y+1/2,+z-1/2 2.8282 0.0003

H34B ...C15 -x+1/2,-y+1/2,+z-1/2 3.7260 0.0005

H34B ...C6 -x+1/2,-y+1/2,+z-1/2 3.9496 0.0005

H34B ...H25 -x+1/2,+y-1/2,+z 3.2593 0.0006

H34B ...O14 x-1/2,+y+1/2,-z+1/2 3.6450 0.0006

H34C ...O3 -x+1/2,-y+1/2,+z-1/2 3.8611 0.0007

H34C ...O4 -x+1/2,-y+1/2,+z-1/2 3.2427 0.0004

H34C ...C7 -x+1/2,-y+1/2,+z-1/2 3.6766 0.0005

H34C ...H25 -x+1/2,+y-1/2,+z 3.3739 0.0005

H34C ...H26 -x+1/2,+y-1/2,+z 3.9705 0.0008

H34C ...O13 -x+1/2,+y-1/2,+z 3.1176 0.0004

H34C ...O14 x-1/2,+y+1/2,-z+1/2 3.2632 0.0006

H34C ...O14 -x+1/2,+y+1/2,+z 3.0409 0.0004

O13 ...C21 -x+1/2,+y+1/2,+z 3.8804 0.0005

O13 ...O4 -x+1,-y+1,-z+1 2.8713 0.0004

O13 ...O12 -x+1/2,+y+1/2,+z 2.8402 0.0004

O13 ...C7 -x+1,-y+1,-z+1 3.9393 0.0005

O13 ...C5 -x+1,-y+1,-z+1 3.9041 0.0005

O13 ...H5 -x+1,-y+1,-z+1 3.0471 0.0004

O13 ...C19 -x+1/2,+y+1/2,+z 3.8458 0.0006

O13 ...H19 -x+1/2,+y+1/2,+z 3.0190 0.0005

O13 ...H34C -x+1/2,+y+1/2,+z 3.1176 0.0004

O13 ...O14 x,+y+1,+z 3.3786 0.0006

O14 ...O4 -x+1,-y,-z+1 2.8285 0.0004

O14 ...C7 -x+1,-y,-z+1 3.8638 0.0005

O14 ...C19 -x+1/2,+y-1/2,+z 3.9377 0.0006

O14 ...H19 -x+1/2,+y-1/2,+z 3.2043 0.0004

O14 ...N6 x+1/2,+y-1/2,-z+1/2 3.7696 0.0007

O14 ...N6 -x+1/2,+y-1/2,+z 3.7416 0.0005

O14 ...C29 -x+1/2,+y-1/2,+z 3.8399 0.0006

O14 ...C33 -x+1/2,+y-1/2,+z 3.9387 0.0007

O14 ...H33 -x+1/2,+y-1/2,+z 3.8516 0.0008

O14 ...C35 x+1/2,+y-1/2,-z+1/2 3.5443 0.0005

O14 ...H35A x+1/2,+y-1/2,-z+1/2 3.1639 0.0004

O14 ...H35A -x+1/2,+y-1/2,+z 3.9678 0.0005

O14 ...H35B x+1/2,+y-1/2,-z+1/2 3.2829 0.0004

O14 ...C34 x+1/2,+y-1/2,-z+1/2 3.7261 0.0007

O14 ...C34 -x+1/2,+y-1/2,+z 3.7996 0.0005

O14 ...H34B x+1/2,+y-1/2,-z+1/2 3.6450 0.0006

O14 ...H34C x+1/2,+y-1/2,-z+1/2 3.2632 0.0006

O14 ...H34C -x+1/2,+y-1/2,+z 3.0409 0.0004

O14 ...O13 x,+y-1,+z 3.3786 0.0006

O14 ...O14 -x+1,+y,-z+1/2 2.7304 0.0005

Number of contacts: 7

,for (2) S30. Possible hydrogen bonds

Donor-H Donor...Acceptor H...Acceptor Donor-H......Acceptor C5 -H5 C5 ...O4 ( 0) H5 ...O4 ( 0) C5 -H5 ...O4 ( 0) 0.930(.000) 2.918(.001) 2.692(.001) 94.61( 0.01) 1.080 2.684 91.42 (**) C19 -H19 C19 ...O12 ( 0) H19 ...O12 ( 0) C19 -H19 ...O12 ( 0) 0.930(.000) 2.925(.000) 2.701(.000) 94.54( 0.01) 1.080 2.693 91.36 (**) N7 -H7 N7 ...O2 ( 0) H7 ...O2 ( 0) N7 -H7 ...O2 ( 0) 0.860(.000) 2.820(.000) 2.006(.000) 157.66( 0.02) 1.030 1.850 155.66 (**) C17 -H17 C17 ...O10 ( 0) H17 ...O10 ( 0) C17 -H17 ...O10 ( 0) 0.930(.000) 2.912(.000) 2.693(.000) 94.19( 0.01) 1.080 2.686 90.99 (**) C3 -H3 C3 ...O2 ( 0) H3 ...O2 ( 0) C3 -H3 ...O2 ( 0) 0.930(.000) 2.912(.000) 2.684(.000) 94.68( 0.01) 1.080 2.676 91.48 (**) C10 -H10 C10 ...O6 ( 0) H10 ...O6 ( 0) C10 -H10 ...O6 ( 0) 0.930(.000) 2.917(.000) 2.695(.001) 94.40( 0.01) 1.080 2.688 91.21 (**) C26 -H26 C26 ...O13 ( 0) H26 ...O13 ( 0) C26 -H26 ...O13 ( 0) 0.930(.000) 3.302(.000) 2.388(.000) 167.40( 0.02) 1.080 2.242 166.56 (**) C12 -H12 C12 ...O8 ( 0) H12 ...O8 ( 0) C12 -H12 ...O8 ( 0) 0.930(.000) 2.891(.000) 2.665(.000) 94.56( 0.01) 1.080 2.657 91.33 (**) C32 -H32 C32 ...O11 ( 0) H32 ...O11 ( 0) C32 -H32 ...O11 ( 0) 0.930(.000) 3.738(.001) 2.909(.000) 149.22( 0.01) 1.080 2.781 147.64 (**) C32 -H32 C32 ...O1 ( 0) H32 ...O1 ( 0) C32 -H32 ...O1 ( 0) 0.930(.000) 3.158(.001) 2.370(.000) 142.32( 0.02) 1.080 2.253 139.99 (**) C11 -H11 C11 ...O14 ( 0) H11 ...O14 ( 0) C11 -H11 ...O14 ( 0) 0.930(.000) 3.411(.000) 2.516(.000) 161.61( 0.02) 1.080 2.374 160.47 (**) C33 -H33 C33 ...O12 ( 0) H33 ...O12 ( 0) C33 -H33 ...O12 ( 0) 0.930(.000) 3.250(.001) 2.499(.000) 137.96( 0.01) 1.080 2.389 135.56 (**) C28 -H28A C28 ...O5 ( 0) H28A ...O5 ( 0) C28 -H28A ...O5 ( 0) 0.960(.000) 3.566(.001) 2.938(.000) 124.12( 0.01) 1.080 2.872 122.14 (**)

C28 -H28C C28 ...O13 ( 0) H28C ...O13 ( 0) C28 -H28C ...O13 ( 0) 0.960(.000) 3.538(.001) 2.884(.001) 126.34( 0.01) 1.080 2.815 124.37 (**) C27 -H27B C27 ...O6 ( 0) H27B ...O6 ( 0) C27 -H27B ...O6 ( 0) 0.960(.000) 3.354(.000) 2.430(.000) 161.45( 0.02) 1.080 2.317 160.50 (**) C18 -H18 C18 ...O3 ( 1) H18 ...O3 ( 1) C18 -H18 ...O3 ( 1) 0.930(.000) 3.583(.001) 2.734(.000) 152.16( 0.01)

C28 -H28C C28 ...O13 ( 0) H28C ...O13 ( 0) C28 -H28C ...O13 ( 0) 0.960(.000) 3.538(.001) 2.884(.001) 126.34( 0.01) 1.080 2.815 124.37 (**) C27 -H27B C27 ...O6 ( 0) H27B ...O6 ( 0) C27 -H27B ...O6 ( 0) 0.960(.000) 3.354(.000) 2.430(.000) 161.45( 0.02) 1.080 2.317 160.50 (**) C18 -H18 C18 ...O3 ( 1) H18 ...O3 ( 1) C18 -H18 ...O3 ( 1) 0.930(.000) 3.583(.001) 2.734(.000) 152.16( 0.01)

C25 -H25 C25 ...O9 ( 4) H25 ...O9 ( 4) C25 -H25 ...O9 ( 4) 0.930(.000) 3.298(.000) 2.694(.000) 123.34( 0.01) 1.080 2.615 120.60 (**) N5 -H5A N5 ...O9 ( 4) H5A ...O9 ( 4) N5 -H5A ...O9 ( 4) 0.860(.000) 3.289(.001) 2.720(.001) 124.86( 0.01) 1.030 2.627 121.82 (**) N5 -H5A N5 ...O10 ( 4) H5A ...O10 ( 4) N5 -H5A ...O10 ( 4) 0.860(.000) 3.369(.000) 2.878(.000) 118.02( 0.01)

C25 -H25 C25 ...O9 ( 4) H25 ...O9 ( 4) C25 -H25 ...O9 ( 4) 0.930(.000) 3.298(.000) 2.694(.000) 123.34( 0.01) 1.080 2.615 120.60 (**) N5 -H5A N5 ...O9 ( 4) H5A ...O9 ( 4) N5 -H5A ...O9 ( 4) 0.860(.000) 3.289(.001) 2.720(.001) 124.86( 0.01) 1.030 2.627 121.82 (**) N5 -H5A N5 ...O10 ( 4) H5A ...O10 ( 4) N5 -H5A ...O10 ( 4) 0.860(.000) 3.369(.000) 2.878(.000) 118.02( 0.01)

S31. IR spectrum of ligand (KBr pellet, cm–1)

S32. IR spectrum of complex (1) (KBr pellet, cm–1)

S33. IR spectrum of complex (1) (KBr pellet, cm–1)

S34. 1HNMR spectrum of ligand (250 MHz, 295 K)

S35. 1HNMR spectrum of complex (1) (250 MHz, 295 K)

S36. 1HNMR spectrum of complex (2) (250 MHz, 295 K)

S37. 13CNMR spectrum of complex (1) (250 MHz, 295 K)

S38. 13CNMR spectrum of complex (2) (250 MHz, 295 K)

S39. UV-Vis spectra of (L) and (1) (in DMSO)

S40. UV-Vis spectra of (L) and (2) (in DMSO)

S41. Formation of hydrogen bonding ring as R22 (15) between

carboxylate moieties and (dmpH+) cation, for (L)

S42. Distorted bicapped dodecahedral geometry for (1)

(a)

(b)

(c)

S43. Bond angles N(1)–La(1)–N(2)=116.85(6)°, O(3)–La(1)–O(7)=81.22(6)° and O(1)–La(1)–O(7)=152.01(6)°, for (1)

S44. Dihedral angle between mean planes, for (1)

S45. Slightly distorted tricapped triangular prism geometry, for (2)

S46. Synthesis route of complexes (1) and (2)

Complex (1)

Ligand

Complex (2)

S47. Selected bond lengths (Å) and angles (°) for (L), (1) and (2)

Compound (L)Bond lengthsN(1)–C(2)#1 1.348(4) C(2)–C(3) 1.393(5)O(2)–C(1) 1.258(4) C(4)–C(3)#1 1.384(4)N(3)–C(5) 1.349(4) N(2)–C(8) 1.353(4)N(3)–C(10) 1.447(5) C(4)–H(4) 0.930(0)

Bond angles

C(2)#1–N(1)–C(2) 117.50(4) C(3)–C(4)–C(3)#1 117.62(4)C(5)–N(3)–C(10) 123.00(3) C(6)–C(7)–N(2) 122.20(3)C(5)–N(3)–C(11) 122.31(3) C(3)#1–C(4)–H(4) 121.21(2)C(7)–N(2)–C(8) 119.20(3) C(6)–C(7)–H(7) 118.90(2)

Symmetry code: #1 –x+1,–y+1,z

Compound (1)Bond lengthsLa(1)–O(1)#1 2.626(2) O(1)–C(1) 1.276(3)La(1)–N(2) 2.645(2) O(3)–C(7) 1.253(3)La(1)–O(2)#1 2.924(2) N(1)–C(6) 1.336(3)La(1)–C(1)#1 3.122(2) C(10)–C(9) 1.393(3)

Bond angles

O(5)–La(1)–O(7) 122.94(6) O(1)#1–La(1)–O(10) 71.28(6)O(5)–La(1)–O(3) 81.33(6) O(1)#1–La(1)–N(2) 94.03(6)O(5)–La(1)–O(1)#1 69.96(6) O(1)#1–La(1)–N(1) 111.16(5)O(9)–La(1)–O(1)#1 138.27(6) O(3)–La(1)–O(2)#1 136.40(5)

Symmetry code: #1 –x+2,–y,–z+2

Compound (2)Bond lengths

Ce(1)–O(1) 2.344(2) O(9)–C(15) 1.287(4)Ce(1)–O(9) 2.345(2) N(1)–C(2) 1.333(4)Ce(1)–O(3) 2.357(2) N(7)–C(32) 1.326(6)N(3)–O(8)#1 3.653(7) C(11)–H(11) 0.930(0)

Bond angles

O(1)–Ce(1)–O(9) 89.47(9) O(1)–Ce(1)–N(3) 75.01(8)

O(9)–Ce(1)–O(5) 145.03(8) N(5)–C(24)–C(23) 121.50(4)O(5)–Ce(1)–O(3) 82.80(9) N(7)–C(32)–C(33) 121.60(5)O(11)–Ce(1)–N(2) 69.84(9) C(32)–C(33)–C(29) 121.00(4)

Symmetry code: #1 –x+1/2,y+1/2,z