# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2014

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#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
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#  data retrieval see:
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#
data_vb136-ap
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a                   19.637(4)
_cell_length_b                   23.849(5)
_cell_length_c                   24.126(5)
_cell_angle_alpha                115.19(3)
_cell_angle_beta                 91.86(3)
_cell_angle_gamma                108.84(3)
_cell_volume                     9484.16
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Bi1 Bi 0.51761(2) 0.51428(2) 0.42933(2)
Bi2 Bi 0.46793(3) 0.63487(2) 0.56440(2)
Bi3 Bi 0.29650(2) 0.49262(2) 0.55425(2)
Bi4 Bi 0.32735(3) 0.50903(3) 0.39291(3)
Bi5 Bi 0.34057(2) 0.38186(2) 0.42299(2)
Bi6 Bi 0.50127(3) 0.66340(3) 0.42453(3)
Bi7 Bi 0.64085(3) 0.78747(2) 0.58429(3)
Bi8 Bi 0.59310(3) 0.75818(2) 0.71608(3)
Bi9 Bi 0.43205(3) 0.60273(3) 0.71816(3)
Bi10 Bi 0.68383(3) 0.66273(2) 0.44473(3)
Bi11 Bi 0.55659(3) 0.55103(3) 0.28740(3)
Bi12 Bi 0.39044(3) 0.38590(3) 0.26853(2)
Bi13 Bi 0.70562(4) 0.73686(4) 0.30657(4)
Bi14 Bi 0.33707(3) 0.71071(3) 0.50481(3)
Bi15 Bi 0.11411(3) 0.34707(2) 0.38766(3)
Bi16 Bi 0.57372(3) 0.77184(4) 0.89843(3)
Bi17 Bi 0.31289(3) 0.68310(3) 0.66939(3)
S1A S 0.6088(5) 0.7425(5) 0.1831(4)
S2 S 0.1670(2) 0.7117(2) 0.6051(2)
S3A S 0.7646(7) 0.9127(4) 0.7289(5)
O1 O 0.5383(4) 0.5673(4) 0.5393(4)
O2 O 0.4041(4) 0.5600(4) 0.5987(4)
O3 O 0.3527(4) 0.4104(4) 0.5243(4)
O4 O 0.3900(4) 0.4458(4) 0.3651(4)
O5 O 0.4587(5) 0.5888(4) 0.4544(4)
O6 O 0.3387(5) 0.4815(4) 0.4687(4)
O7 O 0.6058(5) 0.7071(4) 0.4914(5)
O8 O 0.5944(5) 0.7152(4) 0.6151(4)
O9 O 0.5422(5) 0.6522(4) 0.6987(4)
O10 O 0.4406(6) 0.5627(5) 0.3223(5)
O11 O 0.5718(5) 0.6046(4) 0.3863(5)
O12 O 0.7010(6) 0.6189(6) 0.3010(6)
O13 O 0.5978(6) 0.6738(6) 0.3086(6)
O14 O 0.5106(5) 0.4645(5) 0.3027(4)
O15 O 0.4612(5) 0.7183(4) 0.5287(5)
O16 O 0.3456(5) 0.6312(5) 0.5378(5)
O17 O 0.3624(5) 0.6511(5) 0.4186(5)
O18 O 0.2081(4) 0.3689(4) 0.4607(4)
O19 O 0.2302(4) 0.4152(5) 0.3663(4)
O20 O 0.5399(6) 0.7865(6) 0.8206(5)
O21 O 0.5145(5) 0.6588(6) 0.8118(5)
O22 O 0.4730(5) 0.7225(4) 0.6779(5)
O23 O 0.7271(5) 0.7350(4) 0.5628(5)
O24 O 0.2801(5) 0.5791(5) 0.6624(5)
O25 O 0.3614(5) 0.7012(5) 0.7634(5)
O26 O 0.3138(6) 0.7844(5) 0.7443(5)
O27 O 0.2029(5) 0.6545(5) 0.6877(5)
O28 O 0.2462(5) 0.7216(5) 0.6054(5)
O29 O 0.6199(8) 0.8788(8) 0.9276(7)
O30 O 0.5615(7) 0.8100(7) 1.0110(5)
O31 O 0.4634(7) 0.7708(7) 0.9102(6)
O32 O 0.7771(6) 0.8538(5) 0.5644(6)
O33 O 0.7220(6) 0.8385(5) 0.6996(5)
O34 O 0.7962(8) 0.8484(6) 0.3615(7)
O35 O 0.7226(7) 0.7698(6) 0.4073(7)
O36 O 0.6316(7) 0.7939(7) 0.3192(7)
O37 O 0.4493(8) 0.5210(10) 0.2036(6)
O38 O 0.3227(6) 0.2523(7) 0.1741(5)
O39 O 0.3074(5) 0.3053(4) 0.2906(4)
O40 O 0.2819(5) 0.4496(6) 0.2822(5)
O41 O 0.3993(5) 0.5541(6) 0.7863(5)
O42 O 0.2691(7) 0.7091(6) 0.4251(6)
O43 O 0.2288(6) 0.6142(6) 0.4709(5)
O44 O 0.6706(6) 0.5377(6) 0.3493(5)
O45 O 0.0674(5) 0.3086(5) 0.4543(5)
O46 O 0.0140(5) 0.2628(5) 0.3153(5)
O47 O 0.1454(5) 0.2635(4) 0.3370(5)
O48 O 0.5690(5) 0.8381(5) 0.6935(6)
O49 O 0.4293(6) 0.8080(6) 0.5080(6)
O50A O 0.6708(14) 0.7315(14) 0.2066(11)
N1 N 0.5603(8) 0.8530(7) 0.8319(8)
N2 N 0.4459(8) 0.7728(7) 0.9670(7)
H2 H 0.3995 0.7592 0.9701
N3 N 0.5021(7) 0.6337(8) 0.8554(6)
H3N H 0.5321 0.6520 0.8916
N4 N 0.4486(6) 0.7714(5) 0.6785(6)
N5 N 0.3828(7) 0.7665(7) 0.8060(7)
N6 N 0.2128(6) 0.5568(7) 0.6815(7)
N7 N 0.5191(6) 0.7843(6) 0.5482(7)
N8 N 0.3100(7) 0.6269(7) 0.3609(7)
N9 N 0.2789(6) 0.5801(6) 0.5326(6)
N10 N 0.8005(5) 0.7797(5) 0.5888(6)
N11 N 0.7682(8) 0.8346(7) 0.4416(9)
H11N H 0.7752 0.8521 0.4826
N12 N 0.5481(8) 0.7030(8) 0.3276(8)
N13 N 0.7293(7) 0.5473(7) 0.3216(6)
H13N H 0.7600 0.5272 0.3213
N14 N 0.3980(7) 0.5707(7) 0.2823(6)
H14N H 0.3654 0.5888 0.2957
N15 N 0.1862(7) 0.3842(7) 0.3051(6)
H15N H 0.1418 0.3533 0.2935
N16 N 0.0922(7) 0.2072(6) 0.2843(6)
N17 N 0.1889(6) 0.3482(5) 0.5063(5)
N18 N 0.2495(5) 0.2575(6) 0.2410(5)
H18N H 0.2048 0.2456 0.2483
C1 C 0.5974(10) 0.8950(10) 0.8882(10)
C1A C 0.623(4) 0.730(3) 0.101(3)
H1A1 H 0.6664 0.7671 0.1040
H1A2 H 0.5800 0.7278 0.0777
H1A3 H 0.6315 0.6879 0.0783
C2 C 0.6190(15) 0.9626(11) 0.9027(14)
C2A C 0.528(2) 0.6755(19) 0.169(2)
H2A1 H 0.5374 0.6339 0.1511
H2A2 H 0.4898 0.6730 0.1405
H2A3 H 0.5121 0.6819 0.2090
C3 C 0.5790(14) 0.9878(12) 0.8749(13)
H3 H 0.5343 0.9574 0.8459
C3A C 0.848(2) 0.9279(19) 0.7636(17)
H3A1 H 0.8463 0.9298 0.8048
H3A2 H 0.8826 0.9706 0.7683
H3A3 H 0.8649 0.8921 0.7379
C4 C 0.6032(14) 1.0576(13) 0.8886(13)
H4 H 0.5755 1.0723 0.8686
C4A C 0.735(2) 0.943(2) 0.810(2)
H4A1 H 0.6841 0.9408 0.8040
H4A2 H 0.7675 0.9885 0.8379
H4A3 H 0.7370 0.9133 0.8279
C5 C 0.6703(15) 1.1040(10) 0.9336(13)
H5 H 0.6860 1.1504 0.9459
C6 C 0.7135(13) 1.0785(12) 0.9599(13)
H6 H 0.7592 1.1081 0.9877
C7 C 0.6877(15) 1.0090(13) 0.9440(14)
H7 H 0.7169 0.9933 0.9614
C8 C 0.4987(10) 0.7951(8) 1.0163(9)
C9 C 0.4740(11) 0.7936(12) 1.0727(8)
C10 C 0.5268(10) 0.8357(11) 1.1301(9)
H10 H 0.5742 0.8632 1.1302
C11 C 0.5087(10) 0.8366(11) 1.1878(8)
H11 H 0.5454 0.8608 1.2248
C12 C 0.4360(11) 0.8013(12) 1.1891(8)
H12 H 0.4233 0.8041 1.2276
C13 C 0.3812(10) 0.7614(11) 1.1327(9)
H13 H 0.3326 0.7372 1.1338
C14 C 0.3999(10) 0.7580(11) 1.0745(8)
H14 H 0.3634 0.7323 1.0373
C15 C 0.4442(9) 0.5826(12) 0.8381(8)
C16 C 0.4296(12) 0.5516(10) 0.8820(9)
C17 C 0.4760(11) 0.5848(9) 0.9427(9)
H17 H 0.5152 0.6264 0.9558
C18 C 0.4623(11) 0.5543(10) 0.9835(8)
H18 H 0.4928 0.5765 1.0237
C19 C 0.4046(12) 0.4919(10) 0.9652(9)
H19 H 0.3930 0.4756 0.9948
C20 C 0.3631(11) 0.4529(9) 0.9010(9)
H20 H 0.3295 0.4082 0.8860
C21 C 0.3754(12) 0.4851(10) 0.8609(8)
H21 H 0.3469 0.4619 0.8197
C22 C 0.4991(9) 0.8242(8) 0.6865(8)
C23 C 0.4748(9) 0.8801(8) 0.6915(10)
C24 C 0.5250(9) 0.9479(8) 0.7227(9)
H24 H 0.5735 0.9584 0.7420
C25 C 0.5024(9) 1.0005(8) 0.7248(9)
H25 H 0.5368 1.0453 0.7443
C26 C 0.4295(9) 0.9863(8) 0.6982(9)
H26 H 0.4145 1.0214 0.7011
C27 C 0.3776(9) 0.9168(8) 0.6663(9)
H27 H 0.3289 0.9063 0.6475
C28 C 0.4012(9) 0.8654(8) 0.6638(9)
H28 H 0.3675 0.8204 0.6433
C29 C 0.3568(8) 0.8052(8) 0.7963(9)
C30 C 0.3729(10) 0.8722(8) 0.8417(8)
C31 C 0.3639(12) 0.9191(9) 0.8249(9)
H31 H 0.3458 0.9061 0.7825
C32 C 0.3819(16) 0.9866(10) 0.8714(10)
H32 H 0.3778 1.0177 0.8578
C33 C 0.4055(15) 1.0105(9) 0.9363(10)
H33 H 0.4138 1.0550 0.9662
C34 C 0.4162(16) 0.9623(11) 0.9540(8)
H34 H 0.4334 0.9734 0.9961
C35 C 0.3990(12) 0.8974(9) 0.9040(9)
H35 H 0.4069 0.8664 0.9158
C36 C 0.1799(8) 0.5984(8) 0.6916(8)
C37 C 0.1067(9) 0.5800(8) 0.7055(10)
C38 C 0.0784(9) 0.6329(8) 0.7304(10)
H38 H 0.1082 0.6771 0.7391
C39 C 0.0048(9) 0.6182(8) 0.7418(10)
H39 H -0.0127 0.6535 0.7611
C40 C -0.0428(9) 0.5506(8) 0.7243(10)
H40 H -0.0926 0.5406 0.7286
C41 C -0.0140(9) 0.4976(8) 0.6999(10)
H41 H -0.0432 0.4538 0.6929
C42 C 0.0594(9) 0.5117(8) 0.6863(9)
H42 H 0.0761 0.4763 0.6650
C43 C 0.4968(10) 0.8218(8) 0.5321(10)
C44 C 0.5566(12) 0.8883(11) 0.5519(13)
C45 C 0.6106(15) 0.9243(13) 0.6096(12)
H45 H 0.6064 0.9087 0.6401
C46 C 0.6718(13) 0.9849(12) 0.6203(10)
H46 H 0.7078 1.0093 0.6578
C47 C 0.6764(12) 1.0068(11) 0.5731(13)
H47 H 0.7162 1.0461 0.5799
C48 C 0.6231(15) 0.9713(13) 0.5164(11)
H48 H 0.6271 0.9867 0.4858
C49 C 0.5621(13) 0.9107(13) 0.5063(11)
H49 H 0.5261 0.8864 0.4688
C50 C 0.2652(9) 0.6607(9) 0.3722(10)
C51 C 0.2092(11) 0.6394(9) 0.3168(9)
C52 C 0.1790(10) 0.6844(10) 0.3170(9)
H52 H 0.1926 0.7270 0.3523
C53 C 0.1288(10) 0.6667(9) 0.2651(8)
H53 H 0.1094 0.6981 0.2641
C54 C 0.1067(11) 0.6040(8) 0.2148(9)
H54 H 0.0719 0.5929 0.1799
C55 C 0.1335(10) 0.5570(10) 0.2138(9)
H55 H 0.1171 0.5132 0.1800
C56 C 0.1869(10) 0.5781(9) 0.2664(8)
H56 H 0.2085 0.5478 0.2665
C57 C 0.2230(8) 0.5757(7) 0.4971(7)
C58 C 0.1534(8) 0.5270(9) 0.4868(8)
C59 C 0.1353(8) 0.5033(8) 0.5328(7)
H59 H 0.1707 0.5200 0.5694
C60 C 0.0637(8) 0.4545(8) 0.5232(7)
H60 H 0.0519 0.4383 0.5528
C61 C 0.0115(8) 0.4311(8) 0.4690(7)
H61 H -0.0356 0.3986 0.4623
C62 C 0.0274(8) 0.4550(8) 0.4243(7)
H62 H -0.0091 0.4394 0.3888
C63 C 0.0993(8) 0.5031(8) 0.4330(7)
H63 H 0.1105 0.5187 0.4029
C64 C 0.8191(8) 0.8344(8) 0.5878(7)
C65 C 0.8980(10) 0.8805(10) 0.6179(9)
C66 C 0.9530(10) 0.8568(10) 0.6212(9)
H66 H 0.9423 0.8102 0.6046
C67 C 1.0268(10) 0.9045(9) 0.6503(9)
H67 H 1.0666 0.8897 0.6476
C68 C 1.0397(11) 0.9728(10) 0.6827(9)
H68 H 1.0876 1.0040 0.7050
C69 C 0.9832(10) 0.9943(10) 0.6820(9)
H69 H 0.9925 1.0405 0.7061
C70 C 0.9090(10) 0.9494(9) 0.6459(9)
H70 H 0.8714 0.9650 0.6415
C71 C 0.8013(11) 0.8713(9) 0.4174(10)
C72 C 0.8550(14) 0.9445(13) 0.4617(12)
C73 C 0.9004(13) 0.9763(13) 0.4345(12)
H73 H 0.8979 0.9579 0.3906
C74 C 0.9538(14) 1.0422(13) 0.4794(12)
H74 H 0.9929 1.0633 0.4641
C75 C 0.9525(14) 1.0715(13) 0.5333(12)
H75 H 0.9868 1.1157 0.5581
C76 C 0.9009(13) 1.0413(13) 0.5599(12)
H76 H 0.8989 1.0645 0.6026
C77 C 0.8519(14) 0.9757(13) 0.5223(12)
H77 H 0.8168 0.9534 0.5395
C78 C 0.5694(9) 0.7613(10) 0.3304(9)
C79 C 0.5188(11) 0.7985(10) 0.3450(12)
C80 C 0.5433(10) 0.8667(10) 0.3542(12)
H80 H 0.5921 0.8880 0.3512
C81 C 0.4942(11) 0.9020(9) 0.3676(11)
H81 H 0.5101 0.9460 0.3721
C82 C 0.4213(11) 0.8713(10) 0.3745(12)
H82 H 0.3895 0.8955 0.3847
C83 C 0.3964(10) 0.8034(10) 0.3657(12)
H83 H 0.3481 0.7828 0.3701
C84 C 0.4444(11) 0.7673(9) 0.3503(12)
H84 H 0.4274 0.7224 0.3434
C85 C 0.7397(8) 0.5855(7) 0.2963(7)
C86 C 0.8003(12) 0.5901(11) 0.2598(10)
C87 C 0.8012(11) 0.6158(11) 0.2169(9)
H87 H 0.7622 0.6289 0.2102
C88 C 0.8570(10) 0.6225(11) 0.1843(10)
H88 H 0.8607 0.6464 0.1608
C89 C 0.9080(11) 0.5937(10) 0.1859(10)
H89 H 0.9428 0.5929 0.1594
C90 C 0.9080(11) 0.5662(11) 0.2264(9)
H90 H 0.9454 0.5505 0.2311
C91 C 0.8513(10) 0.5621(11) 0.2601(10)
H91 H 0.8480 0.5389 0.2842
C92 C 0.4057(12) 0.5512(11) 0.2231(10)
C93 C 0.3613(17) 0.5660(14) 0.1849(13)
C94 C 0.3302(16) 0.6131(14) 0.2062(14)
H94 H 0.3368 0.6359 0.2504
C95 C 0.2907(16) 0.6338(14) 0.1747(12)
H95 H 0.2751 0.6705 0.1924
C96 C 0.2789(16) 0.5883(13) 0.1111(13)
H96 H 0.2557 0.5983 0.0832
C97 C 0.2956(16) 0.5305(14) 0.0816(14)
H97 H 0.2773 0.4998 0.0386
C98 C 0.3418(15) 0.5214(15) 0.1210(12)
H98 H 0.3592 0.4859 0.1042
C99 C 0.2599(7) 0.2299(7) 0.1840(7)
C100 C 0.1994(10) 0.1760(9) 0.1381(8)
C101 C 0.2192(9) 0.1386(9) 0.0801(9)
H101 H 0.2693 0.1478 0.0769
C102 C 0.1618(11) 0.0872(9) 0.0270(8)
H102 H 0.1748 0.0627 -0.0110
C103 C 0.0855(10) 0.0723(9) 0.0305(8)
H103 H 0.0482 0.0383 -0.0047
C104 C 0.0665(9) 0.1105(9) 0.0893(9)
H104 H 0.0165 0.1017 0.0929
C105 C 0.1241(11) 0.1613(9) 0.1418(8)
H105 H 0.1115 0.1859 0.1800
C106 C 0.2179(8) 0.4059(8) 0.2694(7)
C107 C 0.1745(8) 0.3729(8) 0.2030(7)
C108 C 0.1936(8) 0.4123(8) 0.1712(8)
H108 H 0.2337 0.4541 0.1896
C109 C 0.1502(9) 0.3870(8) 0.1096(8)
H109 H 0.1613 0.4120 0.0869
C110 C 0.0908(9) 0.3243(8) 0.0842(7)
H110 H 0.0626 0.3080 0.0440
C111 C 0.0713(8) 0.2840(8) 0.1165(8)
H111 H 0.0315 0.2422 0.0982
C112 C 0.1146(9) 0.3098(8) 0.1773(8)
H112 H 0.1035 0.2852 0.2002
C113 C 0.0328(9) 0.2119(7) 0.2795(8)
C114 C -0.0282(8) 0.1568(8) 0.2265(7)
C115 C -0.0836(9) 0.1709(8) 0.2002(7)
H115 H -0.0814 0.2155 0.2160
C116 C -0.1425(8) 0.1170(8) 0.1496(7)
H116 H -0.1794 0.1257 0.1318
C117 C -0.1441(8) 0.0500(8) 0.1267(7)
H117 H -0.1826 0.0143 0.0936
C118 C -0.0903(9) 0.0361(8) 0.1522(7)
H118 H -0.0926 -0.0086 0.1361
C119 C -0.0309(9) 0.0897(8) 0.2030(7)
H119 H 0.0056 0.0804 0.2205
C120 C 0.1179(7) 0.3176(6) 0.4990(7)
C121 C 0.0918(10) 0.2986(9) 0.5461(8)
C122 C 0.1229(10) 0.2668(9) 0.5705(8)
H122 H 0.1659 0.2594 0.5578
C123 C 0.0935(9) 0.2460(9) 0.6120(8)
H123 H 0.1138 0.2215 0.6252
C124 C 0.0339(9) 0.2605(9) 0.6353(8)
H124 H 0.0143 0.2465 0.6648
C125 C 0.0039(10) 0.2943(9) 0.6161(8)
H125 H -0.0363 0.3041 0.6328
C126 C 0.0302(9) 0.3149(9) 0.5729(8)
H126 H 0.0088 0.3393 0.5605
C130 C 0.1644(12) 0.7797(11) 0.6689(10)
H13A H 0.1833 0.7800 0.7071
H13B H 0.1136 0.7773 0.6685
H13C H 0.1947 0.8206 0.6675
C131 C 0.1426(13) 0.7288(12) 0.5478(11)
H13D H 0.1805 0.7698 0.5519
H13E H 0.0957 0.7349 0.5515
H13F H 0.1377 0.6917 0.5070
Bi1 Bi 0.48239(2) 0.48572(2) 0.57067(2)
Bi2 Bi 0.53207(3) 0.36513(2) 0.43560(2)
Bi3 Bi 0.70350(2) 0.50738(2) 0.44575(2)
Bi4 Bi 0.67265(3) 0.49097(3) 0.60709(3)
Bi5 Bi 0.65943(2) 0.61814(2) 0.57701(2)
Bi6 Bi 0.49873(3) 0.33660(3) 0.57547(3)
Bi7 Bi 0.35915(3) 0.21253(2) 0.41571(3)
Bi8 Bi 0.40690(3) 0.24182(2) 0.28392(3)
Bi9 Bi 0.56795(3) 0.39727(3) 0.28184(3)
Bi10 Bi 0.31617(3) 0.33727(2) 0.55527(3)
Bi11 Bi 0.44341(3) 0.44897(3) 0.71260(3)
Bi12 Bi 0.60956(3) 0.61410(3) 0.73147(2)
Bi13 Bi 0.29438(4) 0.26314(4) 0.69343(4)
Bi14 Bi 0.66293(3) 0.28929(3) 0.49519(3)
Bi15 Bi 0.88589(3) 0.65293(2) 0.61234(3)
Bi16 Bi 0.42628(3) 0.22816(4) 0.10157(3)
Bi17 Bi 0.68711(3) 0.31690(3) 0.33061(3)
S1A S 0.3912(5) 0.2575(5) 0.8169(4)
S2 S 0.8330(2) 0.2883(2) 0.3949(2)
S3A S 0.2354(7) 0.0873(4) 0.2711(5)
O1 O 0.4617(4) 0.4327(4) 0.4607(4)
O2 O 0.5959(4) 0.4400(4) 0.4013(4)
O3 O 0.6473(4) 0.5896(4) 0.4757(4)
O4 O 0.6100(4) 0.5542(4) 0.6349(4)
O5 O 0.5413(5) 0.4112(4) 0.5456(4)
O6 O 0.6613(5) 0.5185(4) 0.5313(4)
O7 O 0.3942(5) 0.2929(4) 0.5086(5)
O8 O 0.4056(5) 0.2848(4) 0.3849(4)
O9 O 0.4578(5) 0.3478(4) 0.3013(4)
O10 O 0.5594(6) 0.4373(5) 0.6777(5)
O11 O 0.4282(5) 0.3954(4) 0.6137(5)
O12 O 0.2990(6) 0.3811(6) 0.6990(6)
O13 O 0.4022(6) 0.3262(6) 0.6914(6)
O14 O 0.4894(5) 0.5355(5) 0.6973(4)
O15 O 0.5388(5) 0.2817(4) 0.4713(5)
O16 O 0.6544(5) 0.3688(5) 0.4622(5)
O17 O 0.6376(5) 0.3489(5) 0.5814(5)
O18 O 0.7919(4) 0.6311(4) 0.5393(4)
O19 O 0.7698(4) 0.5848(5) 0.6337(4)
O20 O 0.4601(6) 0.2135(6) 0.1794(5)
O21 O 0.4855(5) 0.3412(6) 0.1882(5)
O22 O 0.5270(5) 0.2775(4) 0.3221(5)
O23 O 0.2729(5) 0.2650(4) 0.4372(5)
O24 O 0.7199(5) 0.4209(5) 0.3376(5)
O25 O 0.6386(5) 0.2988(5) 0.2366(5)
O26 O 0.6862(6) 0.2156(5) 0.2557(5)
O27 O 0.7971(5) 0.3455(5) 0.3123(5)
O28 O 0.7538(5) 0.2784(5) 0.3946(5)
O29 O 0.3801(8) 0.1212(8) 0.0724(7)
O30 O 0.4385(7) 0.1900(7) -0.0110(5)
O31 O 0.5366(7) 0.2292(7) 0.0898(6)
O32 O 0.2229(6) 0.1462(5) 0.4356(6)
O33 O 0.2780(6) 0.1615(5) 0.3004(5)
O34 O 0.2038(8) 0.1516(6) 0.6385(7)
O35 O 0.2774(7) 0.2302(6) 0.5927(7)
O36 O 0.3684(7) 0.2061(7) 0.6808(7)
O37 O 0.5507(8) 0.4790(10) 0.7964(6)
O38 O 0.6773(6) 0.7477(7) 0.8259(5)
O39 O 0.6926(5) 0.6947(4) 0.7094(4)
O40 O 0.7181(5) 0.5504(6) 0.7178(5)
O41 O 0.6007(5) 0.4459(6) 0.2137(5)
O42 O 0.7309(7) 0.2909(6) 0.5749(6)
O43 O 0.7712(6) 0.3858(6) 0.5291(5)
O44 O 0.3294(6) 0.4623(6) 0.6507(5)
O45 O 0.9326(5) 0.6914(5) 0.5457(5)
O46 O 0.9860(5) 0.7372(5) 0.6847(5)
O47 O 0.8546(5) 0.7365(4) 0.6630(5)
O48 O 0.4310(5) 0.1619(5) 0.3065(6)
O49 O 0.5707(6) 0.1920(6) 0.4920(6)
O50A O 0.3292(14) 0.2685(14) 0.7934(11)
N1 N 0.4397(8) 0.1470(7) 0.1681(8)
N2 N 0.5541(8) 0.2272(7) 0.0330(7)
H2 H 0.6005 0.2408 0.0299
N3 N 0.4979(7) 0.3663(8) 0.1446(6)
H3N H 0.4679 0.3480 0.1084
N4 N 0.5514(6) 0.2286(5) 0.3215(6)
N5 N 0.6172(7) 0.2335(7) 0.1940(7)
N6 N 0.7872(6) 0.4432(7) 0.3185(7)
N7 N 0.4809(6) 0.2157(6) 0.4518(7)
N8 N 0.6900(7) 0.3731(7) 0.6391(7)
N9 N 0.7211(6) 0.4199(6) 0.4674(6)
N10 N 0.1995(5) 0.2203(5) 0.4112(6)
N11 N 0.2318(8) 0.1654(7) 0.5584(9)
H11N H 0.2248 0.1479 0.5174
N12 N 0.4519(8) 0.2970(8) 0.6724(8)
N13 N 0.2707(7) 0.4527(7) 0.6784(6)
H13N H 0.2400 0.4728 0.6787
N14 N 0.6020(7) 0.4293(7) 0.7177(6)
H14N H 0.6346 0.4112 0.7043
N15 N 0.8138(7) 0.6158(7) 0.6949(6)
H15N H 0.8582 0.6467 0.7065
N16 N 0.9078(7) 0.7928(6) 0.7157(6)
N17 N 0.8111(6) 0.6518(5) 0.4937(5)
N18 N 0.7505(5) 0.7425(6) 0.7590(5)
H18N H 0.7952 0.7544 0.7517
C1 C 0.4026(10) 0.1050(10) 0.1118(10)
C1A C 0.377(4) 0.270(3) 0.899(3)
H1A1 H 0.3336 0.2329 0.8960
H1A2 H 0.4200 0.2722 0.9223
H1A3 H 0.3685 0.3121 0.9217
C2 C 0.3810(15) 0.0374(11) 0.0973(14)
C2A C 0.472(2) 0.3245(19) 0.831(2)
H2A1 H 0.4626 0.3661 0.8489
H2A2 H 0.5102 0.3270 0.8595
H2A3 H 0.4879 0.3181 0.7910
C3 C 0.4210(14) 0.0122(12) 0.1251(13)
H3 H 0.4657 0.0426 0.1541
C3A C 0.152(2) 0.0721(19) 0.2364(17)
H3A1 H 0.1537 0.0702 0.1952
H3A2 H 0.1174 0.0294 0.2317
H3A3 H 0.1351 0.1079 0.2621
C4 C 0.3968(14) -0.0576(13) 0.1114(13)
H4 H 0.4245 -0.0723 0.1314
C4A C 0.265(2) 0.057(2) 0.190(2)
H4A1 H 0.3159 0.0592 0.1960
H4A2 H 0.2325 0.0115 0.1621
H4A3 H 0.2630 0.0867 0.1721
C5 C 0.3297(15) -0.1040(10) 0.0664(13)
H5 H 0.3140 -0.1504 0.0541
C6 C 0.2865(13) -0.0785(12) 0.0401(13)
H6 H 0.2408 -0.1081 0.0123
C7 C 0.3123(15) -0.0090(13) 0.0560(14)
H7 H 0.2831 0.0067 0.0386
C8 C 0.5013(10) 0.2049(8) -0.0163(9)
C9 C 0.5260(11) 0.2064(12) -0.0727(8)
C10 C 0.4732(10) 0.1643(11) -0.1301(9)
H10 H 0.4258 0.1368 -0.1302
C11 C 0.4913(10) 0.1634(11) -0.1878(8)
H11 H 0.4546 0.1392 -0.2248
C12 C 0.5640(11) 0.1987(12) -0.1891(8)
H12 H 0.5767 0.1959 -0.2276
C13 C 0.6188(10) 0.2386(11) -0.1327(9)
H13 H 0.6674 0.2628 -0.1338
C14 C 0.6001(10) 0.2420(11) -0.0745(8)
H14 H 0.6366 0.2677 -0.0373
C15 C 0.5558(9) 0.4174(12) 0.1619(8)
C16 C 0.5704(12) 0.4484(10) 0.1180(9)
C17 C 0.5240(11) 0.4152(9) 0.0573(9)
H17 H 0.4848 0.3736 0.0442
C18 C 0.5377(11) 0.4457(10) 0.0165(8)
H18 H 0.5072 0.4235 -0.0237
C19 C 0.5954(12) 0.5081(10) 0.0348(9)
H19 H 0.6070 0.5244 0.0052
C20 C 0.6369(11) 0.5471(9) 0.0990(9)
H20 H 0.6705 0.5918 0.1140
C21 C 0.6246(12) 0.5149(10) 0.1391(8)
H21 H 0.6531 0.5381 0.1803
C22 C 0.5009(9) 0.1758(8) 0.3135(8)
C23 C 0.5252(9) 0.1199(8) 0.3085(10)
C24 C 0.4750(9) 0.0521(8) 0.2773(9)
H24 H 0.4265 0.0416 0.2580
C25 C 0.4976(9) -0.0005(8) 0.2752(9)
H25 H 0.4632 -0.0453 0.2557
C26 C 0.5705(9) 0.0137(8) 0.3018(9)
H26 H 0.5855 -0.0214 0.2989
C27 C 0.6224(9) 0.0832(8) 0.3337(9)
H27 H 0.6711 0.0937 0.3525
C28 C 0.5988(9) 0.1346(8) 0.3362(9)
H28 H 0.6325 0.1796 0.3567
C29 C 0.6432(8) 0.1948(8) 0.2037(9)
C30 C 0.6271(10) 0.1278(8) 0.1583(8)
C31 C 0.6361(12) 0.0809(9) 0.1751(9)
H31 H 0.6542 0.0939 0.2175
C32 C 0.6181(16) 0.0134(10) 0.1286(10)
H32 H 0.6222 -0.0177 0.1422
C33 C 0.5945(15) -0.0105(9) 0.0637(10)
H33 H 0.5862 -0.0550 0.0338
C34 C 0.5838(16) 0.0377(11) 0.0460(8)
H34 H 0.5666 0.0266 0.0039
C35 C 0.6010(12) 0.1026(9) 0.0960(9)
H35 H 0.5931 0.1336 0.0842
C36 C 0.8201(8) 0.4016(8) 0.3084(8)
C37 C 0.8933(9) 0.4200(8) 0.2945(10)
C38 C 0.9216(9) 0.3671(8) 0.2696(10)
H38 H 0.8918 0.3229 0.2609
C39 C 0.9952(9) 0.3818(8) 0.2582(10)
H39 H 1.0127 0.3465 0.2389
C40 C 1.0428(9) 0.4494(8) 0.2757(10)
H40 H 1.0926 0.4594 0.2714
C41 C 1.0140(9) 0.5024(8) 0.3001(10)
H41 H 1.0432 0.5462 0.3071
C42 C 0.9406(9) 0.4883(8) 0.3137(9)
H42 H 0.9239 0.5237 0.3350
C43 C 0.5032(10) 0.1782(8) 0.4679(10)
C44 C 0.4434(12) 0.1117(11) 0.4481(13)
C45 C 0.3894(15) 0.0757(13) 0.3904(12)
H45 H 0.3936 0.0913 0.3599
C46 C 0.3282(13) 0.0151(12) 0.3797(10)
H46 H 0.2922 -0.0093 0.3422
C47 C 0.3236(12) -0.0068(11) 0.4269(13)
H47 H 0.2838 -0.0461 0.4201
C48 C 0.3769(15) 0.0287(13) 0.4836(11)
H48 H 0.3729 0.0133 0.5142
C49 C 0.4379(13) 0.0893(13) 0.4937(11)
H49 H 0.4739 0.1136 0.5312
C50 C 0.7348(9) 0.3393(9) 0.6278(10)
C51 C 0.7908(11) 0.3606(9) 0.6832(9)
C52 C 0.8210(10) 0.3156(10) 0.6830(9)
H52 H 0.8074 0.2730 0.6477
C53 C 0.8712(10) 0.3333(9) 0.7349(8)
H53 H 0.8906 0.3019 0.7359
C54 C 0.8933(11) 0.3960(8) 0.7852(9)
H54 H 0.9281 0.4071 0.8201
C55 C 0.8665(10) 0.4430(10) 0.7862(9)
H55 H 0.8829 0.4868 0.8200
C56 C 0.8131(10) 0.4219(9) 0.7336(8)
H56 H 0.7915 0.4522 0.7335
C57 C 0.7770(8) 0.4243(7) 0.5029(7)
C58 C 0.8466(8) 0.4730(9) 0.5132(8)
C59 C 0.8647(8) 0.4967(8) 0.4672(7)
H59 H 0.8293 0.4800 0.4306
C60 C 0.9363(8) 0.5455(8) 0.4768(7)
H60 H 0.9481 0.5617 0.4472
C61 C 0.9885(8) 0.5689(8) 0.5310(7)
H61 H 1.0356 0.6014 0.5377
C62 C 0.9726(8) 0.5450(8) 0.5757(7)
H62 H 1.0091 0.5606 0.6112
C63 C 0.9007(8) 0.4969(8) 0.5670(7)
H63 H 0.8895 0.4813 0.5971
C64 C 0.1809(8) 0.1656(8) 0.4122(7)
C65 C 0.1020(10) 0.1195(10) 0.3821(9)
C66 C 0.0470(10) 0.1432(10) 0.3788(9)
H66 H 0.0577 0.1898 0.3954
C67 C -0.0268(10) 0.0955(9) 0.3497(9)
H67 H -0.0666 0.1103 0.3524
C68 C -0.0397(11) 0.0272(10) 0.3173(9)
H68 H -0.0876 -0.0040 0.2950
C69 C 0.0168(10) 0.0057(10) 0.3180(9)
H69 H 0.0075 -0.0405 0.2939
C70 C 0.0910(10) 0.0506(9) 0.3541(9)
H70 H 0.1286 0.0350 0.3585
C71 C 0.1987(11) 0.1287(9) 0.5826(10)
C72 C 0.1450(14) 0.0555(13) 0.5383(12)
C73 C 0.0996(13) 0.0237(13) 0.5655(12)
H73 H 0.1021 0.0421 0.6094
C74 C 0.0462(14) -0.0422(13) 0.5206(12)
H74 H 0.0071 -0.0633 0.5359
C75 C 0.0475(14) -0.0715(13) 0.4667(12)
H75 H 0.0132 -0.1157 0.4419
C76 C 0.0991(13) -0.0413(13) 0.4401(12)
H76 H 0.1011 -0.0645 0.3974
C77 C 0.1481(14) 0.0243(13) 0.4777(12)
H77 H 0.1832 0.0466 0.4605
C78 C 0.4306(9) 0.2387(10) 0.6696(9)
C79 C 0.4812(11) 0.2015(10) 0.6550(12)
C80 C 0.4567(10) 0.1333(10) 0.6458(12)
H80 H 0.4079 0.1120 0.6488
C81 C 0.5058(11) 0.0980(9) 0.6324(11)
H81 H 0.4899 0.0540 0.6279
C82 C 0.5787(11) 0.1287(10) 0.6255(12)
H82 H 0.6105 0.1045 0.6153
C83 C 0.6036(10) 0.1966(10) 0.6343(12)
H83 H 0.6519 0.2172 0.6299
C84 C 0.5556(11) 0.2327(9) 0.6497(12)
H84 H 0.5726 0.2776 0.6566
C85 C 0.2603(8) 0.4145(7) 0.7037(7)
C86 C 0.1997(12) 0.4099(11) 0.7402(10)
C87 C 0.1988(11) 0.3842(11) 0.7831(9)
H87 H 0.2378 0.3711 0.7898
C88 C 0.1430(10) 0.3775(11) 0.8157(10)
H88 H 0.1393 0.3536 0.8392
C89 C 0.0920(11) 0.4063(10) 0.8141(10)
H89 H 0.0572 0.4071 0.8406
C90 C 0.0920(11) 0.4338(11) 0.7736(9)
H90 H 0.0546 0.4495 0.7689
C91 C 0.1487(10) 0.4379(11) 0.7399(10)
H91 H 0.1520 0.4611 0.7158
C92 C 0.5943(12) 0.4488(11) 0.7769(10)
C93 C 0.6387(17) 0.4340(14) 0.8151(13)
C94 C 0.6698(16) 0.3869(14) 0.7938(14)
H94 H 0.6632 0.3641 0.7496
C95 C 0.7093(16) 0.3662(14) 0.8253(12)
H95 H 0.7249 0.3295 0.8076
C96 C 0.7211(16) 0.4117(13) 0.8889(13)
H96 H 0.7443 0.4017 0.9168
C97 C 0.7044(16) 0.4695(14) 0.9184(14)
H97 H 0.7227 0.5002 0.9614
C98 C 0.6582(15) 0.4786(15) 0.8790(12)
H98 H 0.6408 0.5141 0.8958
C99 C 0.7401(7) 0.7701(7) 0.8160(7)
C100 C 0.8006(10) 0.8240(9) 0.8619(8)
C101 C 0.7808(9) 0.8614(9) 0.9199(9)
H101 H 0.7307 0.8522 0.9231
C102 C 0.8382(11) 0.9128(9) 0.9730(8)
H102 H 0.8252 0.9373 1.0110
C103 C 0.9145(10) 0.9277(9) 0.9695(8)
H103 H 0.9518 0.9617 1.0047
C104 C 0.9335(9) 0.8895(9) 0.9107(9)
H104 H 0.9835 0.8983 0.9071
C105 C 0.8759(11) 0.8387(9) 0.8582(8)
H105 H 0.8885 0.8141 0.8200
C106 C 0.7821(8) 0.5941(8) 0.7306(7)
C107 C 0.8255(8) 0.6271(8) 0.7970(7)
C108 C 0.8064(8) 0.5877(8) 0.8288(8)
H108 H 0.7663 0.5459 0.8104
C109 C 0.8498(9) 0.6130(8) 0.8904(8)
H109 H 0.8387 0.5880 0.9131
C110 C 0.9092(9) 0.6757(8) 0.9158(7)
H110 H 0.9374 0.6920 0.9560
C111 C 0.9287(8) 0.7160(8) 0.8835(8)
H111 H 0.9685 0.7578 0.9018
C112 C 0.8854(9) 0.6902(8) 0.8227(8)
H112 H 0.8965 0.7148 0.7998
C113 C 0.9672(9) 0.7881(7) 0.7205(8)
C114 C 1.0282(8) 0.8432(8) 0.7735(7)
C115 C 1.0836(9) 0.8291(8) 0.7998(7)
H115 H 1.0814 0.7845 0.7840
C116 C 1.1425(8) 0.8830(8) 0.8504(7)
H116 H 1.1794 0.8743 0.8682
C117 C 1.1441(8) 0.9500(8) 0.8733(7)
H117 H 1.1826 0.9857 0.9064
C118 C 1.0903(9) 0.9639(8) 0.8478(7)
H118 H 1.0926 1.0086 0.8639
C119 C 1.0309(9) 0.9103(8) 0.7970(7)
H119 H 0.9944 0.9196 0.7795
C120 C 0.8821(7) 0.6824(6) 0.5010(7)
C121 C 0.9082(10) 0.7014(9) 0.4539(8)
C122 C 0.8771(10) 0.7332(9) 0.4295(8)
H122 H 0.8341 0.7406 0.4422
C123 C 0.9065(9) 0.7540(9) 0.3880(8)
H123 H 0.8862 0.7785 0.3748
C124 C 0.9661(9) 0.7395(9) 0.3647(8)
H124 H 0.9857 0.7535 0.3352
C125 C 0.9961(10) 0.7057(9) 0.3839(8)
H125 H 1.0363 0.6959 0.3672
C126 C 0.9698(9) 0.6851(9) 0.4271(8)
H126 H 0.9912 0.6607 0.4395
C130 C 0.8356(12) 0.2203(11) 0.3311(10)
H13A H 0.8167 0.2200 0.2929
H13B H 0.8864 0.2227 0.3315
H13C H 0.8053 0.1794 0.3325
C131 C 0.8574(13) 0.2712(12) 0.4522(11)
H13D H 0.8195 0.2302 0.4481
H13E H 0.9043 0.2651 0.4485
H13F H 0.8623 0.3083 0.4930
S1B S 0.6019(11) 0.6515(11) 0.1308(8)
S3B S 0.7649(14) 0.9128(13) 0.7385(16)
O50B O 0.668(3) 0.668(3) 0.1846(19)
C1B C 0.603(4) 0.720(3) 0.118(3)
H1B1 H 0.5982 0.7545 0.1567
H1B2 H 0.5623 0.7046 0.0845
H1B3 H 0.6497 0.7377 0.1068
C2B C 0.524(2) 0.6242(19) 0.151(2)
H2B1 H 0.4875 0.5880 0.1139
H2B2 H 0.5062 0.6607 0.1709
H2B3 H 0.5311 0.6074 0.1806
C3B C 0.723(2) 0.9518(19) 0.7862(18)
H3B1 H 0.6743 0.9420 0.7639
H3B2 H 0.7511 0.9999 0.8053
H3B3 H 0.7164 0.9375 0.8189
C4B C 0.848(3) 0.919(3) 0.777(2)
H4B1 H 0.8386 0.9089 0.8124
H4B2 H 0.8847 0.9645 0.7932
H4B3 H 0.8672 0.8872 0.7479

#END
_exptl_crystal_colour            'Light yellow'
_exptl_crystal_description       block
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: DMSO/toluene'
_refine_special_details          SQUEEZE
_database_code_depnum_ccdc_archive 'CCDC 1023760'
