#------------------------------------------------------------------------------
#$Date: 2016-03-21 16:43:39 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178751 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/05/4100572.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4100572
_journal_name_full               'Journal of the American Chemical Society'
_journal_year                    2005
_chemical_formula_sum            'C166 H138 Cd17 N2 S30'
_chemical_formula_weight         5033.38
_chemical_name_common            COV-3CdS-BPy
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 101.9450(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            12
_cell_length_a                   30.0750(5)
_cell_length_b                   58.6144(10)
_cell_length_c                   31.8999(5)
_cell_measurement_temperature    90(2)
_cell_volume                     55016.4(16)
_diffrn_ambient_temperature      90(2)
_exptl_crystal_density_diffrn    1.823
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4100572
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C11 C 0.4529(6) 0.2074(3) 0.0654(9) 0.062(7) Uani 1 1 d G . .
C12 C 0.4578(7) 0.2270(6) 0.0905(5) 0.093(10) Uani 1 1 d G . .
C13 C 0.4739(8) 0.2470(4) 0.0755(10) 0.151(15) Uani 1 1 d G . .
C14 C 0.4851(7) 0.2474(4) 0.0354(11) 0.150(15) Uani 1 1 d G . .
C15 C 0.4803(7) 0.2278(6) 0.0103(6) 0.148(14) Uani 1 1 d G . .
C16 C 0.4642(7) 0.2078(4) 0.0253(8) 0.106(11) Uani 1 1 d G . .
C21 C 0.3968(9) 0.2367(3) 0.1800(7) 0.064(7) Uani 1 1 d G . .
C22 C 0.3717(5) 0.2523(5) 0.1519(6) 0.093(9) Uani 1 1 d G . .
C23 C 0.3896(9) 0.2737(4) 0.1466(6) 0.111(11) Uani 1 1 d G . .
C24 C 0.4326(10) 0.2795(3) 0.1694(8) 0.111(11) Uani 1 1 d G . .
C25 C 0.4577(5) 0.2639(5) 0.1976(7) 0.115(11) Uani 1 1 d G . .
C26 C 0.4398(8) 0.2425(4) 0.2029(5) 0.074(8) Uani 1 1 d G . .
C31 C 0.4360(6) 0.2199(3) 0.3261(8) 0.046(6) Uani 1 1 d G . .
C32 C 0.4071(9) 0.2359(5) 0.3024(5) 0.160(15) Uani 1 1 d G . .
C33 C 0.3820(7) 0.2505(3) 0.3229(11) 0.164(16) Uani 1 1 d G . .
C34 C 0.3858(8) 0.2490(4) 0.3670(11) 0.112(11) Uani 1 1 d G . .
C35 C 0.4147(10) 0.2330(5) 0.3906(5) 0.20(2) Uani 1 1 d G . .
C36 C 0.4398(7) 0.2184(4) 0.3701(8) 0.143(13) Uani 1 1 d G . .
C41 C 0.3148(9) 0.1696(8) 0.2803(8) 0.126(13) Uani 1 1 d G . .
C42 C 0.2837(15) 0.1560(3) 0.2955(10) 0.111(11) Uani 1 1 d G . .
C43 C 0.2498(10) 0.1660(8) 0.3129(10) 0.26(3) Uani 1 1 d G . .
C44 C 0.2469(12) 0.1896(9) 0.3151(11) 0.25(3) Uani 1 1 d G . .
C45 C 0.2779(18) 0.2032(3) 0.3000(13) 0.26(3) Uani 1 1 d G . .
C46 C 0.3119(12) 0.1932(8) 0.2825(11) 0.24(3) Uani 1 1 d G . .
C51 C 0.4271(14) 0.1608(4) 0.4106(13) 0.110(12) Uani 1 1 d G . .
C52 C 0.3879(14) 0.1728(7) 0.3926(7) 0.186(19) Uani 1 1 d G . .
C53 C 0.3698(10) 0.1885(7) 0.4170(16) 0.41(5) Uani 1 1 d G . .
C54 C 0.3909(17) 0.1924(6) 0.4594(15) 0.31(4) Uani 1 1 d G . .
C55 C 0.4301(17) 0.1804(8) 0.4775(7) 0.22(3) Uani 1 1 d G . .
C56 C 0.4482(10) 0.1647(7) 0.4531(15) 0.27(3) Uani 1 1 d G . .
C61 C 0.3100(10) 0.1084(4) 0.3689(7) 0.065(7) Uani 1 1 d G . .
C62 C 0.3314(5) 0.1220(4) 0.4028(10) 0.104(10) Uani 1 1 d G . .
C63 C 0.3068(12) 0.1310(3) 0.4312(6) 0.160(15) Uani 1 1 d G . .
C64 C 0.2606(11) 0.1264(4) 0.4259(8) 0.126(13) Uani 1 1 d G . .
C65 C 0.2391(5) 0.1127(5) 0.3921(10) 0.125(12) Uani 1 1 d G . .
C66 C 0.2638(10) 0.1037(3) 0.3636(6) 0.087(9) Uani 1 1 d G . .
C71 C 0.3055(5) 0.0868(3) 0.1632(3) 0.031(5) Uani 1 1 d G . .
C72 C 0.2651(6) 0.09887(17) 0.1511(5) 0.060(7) Uani 1 1 d G . .
C73 C 0.2296(4) 0.0898(3) 0.1208(5) 0.052(6) Uani 1 1 d G . .
C74 C 0.2344(4) 0.0687(3) 0.1025(4) 0.045(6) Uani 1 1 d G . .
C75 C 0.2748(6) 0.05659(18) 0.1145(4) 0.043(6) Uani 1 1 d G . .
C76 C 0.3103(4) 0.0656(2) 0.1449(5) 0.038(6) Uani 1 1 d G . .
C81 C 0.3965(7) 0.0172(2) 0.2868(4) 0.045(6) Uani 1 1 d G . .
C82 C 0.4432(7) 0.0160(3) 0.2896(5) 0.074(8) Uani 1 1 d G . .
C83 C 0.4654(4) -0.0049(5) 0.2975(5) 0.112(11) Uani 1 1 d G . .
C84 C 0.4409(8) -0.0245(3) 0.3024(5) 0.081(8) Uani 1 1 d G . .
C85 C 0.3943(8) -0.0232(3) 0.2996(5) 0.082(8) Uani 1 1 d G . .
C86 C 0.3721(4) -0.0023(4) 0.2918(5) 0.063(7) Uani 1 1 d G . .
C91 C 0.3673(7) 0.0218(5) 0.4332(11) 0.099(10) Uani 1 1 d G . .
C92 C 0.3800(10) 0.0276(3) 0.4762(13) 0.108(11) Uani 1 1 d G . .
C93 C 0.4109(11) 0.0141(7) 0.5040(6) 0.161(16) Uani 1 1 d G . .
C94 C 0.4290(7) -0.0052(6) 0.4887(12) 0.143(15) Uani 1 1 d G . .
C95 C 0.4163(11) -0.0111(4) 0.4456(14) 0.28(3) Uani 1 1 d G . .
C96 C 0.3854(11) 0.0024(7) 0.4179(6) 0.184(18) Uani 1 1 d G . .
C101 C 0.5824(4) 0.0354(2) 0.3448(4) 0.032(5) Uani 1 1 d G . .
C102 C 0.5893(4) 0.03832(19) 0.3889(5) 0.037(6) Uani 1 1 d G . .
C103 C 0.6196(5) 0.0243(2) 0.4161(3) 0.035(5) Uani 1 1 d G . .
C104 C 0.6429(4) 0.0073(2) 0.3991(4) 0.045(6) Uani 1 1 d G . .
C105 C 0.6359(4) 0.00435(19) 0.3550(5) 0.043(6) Uani 1 1 d G . .
C106 C 0.6057(5) 0.0184(2) 0.3278(3) 0.037(6) Uani 1 1 d G . .
C111 C 0.4594(6) 0.0713(4) 0.4396(5) 0.055(7) Uani 1 1 d G . .
C112 C 0.4445(6) 0.0936(4) 0.4427(7) 0.100(10) Uani 1 1 d G . .
C113 C 0.4476(7) 0.1036(3) 0.4827(10) 0.142(13) Uani 1 1 d G . .
C114 C 0.4655(7) 0.0913(5) 0.5196(6) 0.095(10) Uani 1 1 d G . .
C115 C 0.4804(6) 0.0691(5) 0.5165(6) 0.099(10) Uani 1 1 d G . .
C116 C 0.4773(6) 0.0591(2) 0.4765(9) 0.088(9) Uani 1 1 d G . .
C121 C 0.6004(5) 0.09472(19) 0.4341(4) 0.031(5) Uani 1 1 d G . .
C122 C 0.6468(5) 0.0917(2) 0.4369(4) 0.044(6) Uani 1 1 d G . .
C123 C 0.6720(3) 0.0790(2) 0.4704(5) 0.053(6) Uani 1 1 d G . .
C124 C 0.6509(6) 0.0693(2) 0.5009(4) 0.049(6) Uani 1 1 d G . .
C125 C 0.6045(6) 0.0723(2) 0.4980(4) 0.053(6) Uani 1 1 d G . .
C126 C 0.5793(3) 0.0850(2) 0.4646(5) 0.041(6) Uani 1 1 d G . .
C131 C 0.7036(6) 0.1487(2) 0.4250(4) 0.041(6) Uani 1 1 d G . .
C132 C 0.6817(4) 0.1476(2) 0.4593(6) 0.048(6) Uani 1 1 d G . .
C133 C 0.7057(7) 0.1414(2) 0.4997(5) 0.061(7) Uani 1 1 d G . .
C134 C 0.7517(7) 0.1361(2) 0.5058(4) 0.065(7) Uani 1 1 d G . .
C135 C 0.7736(4) 0.1371(3) 0.4715(7) 0.094(9) Uani 1 1 d G . .
C136 C 0.7496(6) 0.1434(3) 0.4311(5) 0.059(7) Uani 1 1 d G . .
C141 C 0.2092(5) -0.0131(2) 0.4180(3) 0.036(5) Uani 1 1 d G . .
C142 C 0.1875(3) -0.0183(2) 0.4513(5) 0.033(5) Uani 1 1 d G . .
C143 C 0.2129(5) -0.0223(2) 0.4922(4) 0.045(6) Uani 1 1 d G . .
C144 C 0.2601(5) -0.0210(2) 0.5000(3) 0.048(6) Uani 1 1 d G . .
C145 C 0.2818(3) -0.0157(2) 0.4667(6) 0.055(7) Uani 1 1 d G . .
C146 C 0.2564(5) -0.0118(2) 0.4258(4) 0.042(6) Uani 1 1 d G . .
C151 C 0.1580(6) 0.0566(4) 0.2885(6) 0.063(7) Uani 1 1 d G . .
C152 C 0.1979(9) 0.0441(2) 0.3010(5) 0.084(9) Uani 1 1 d G . .
C153 C 0.2371(6) 0.0508(4) 0.2877(6) 0.079(8) Uani 1 1 d G . .
C154 C 0.2365(7) 0.0699(4) 0.2619(6) 0.083(9) Uani 1 1 d G . .
C155 C 0.1967(10) 0.0824(3) 0.2494(5) 0.108(10) Uani 1 1 d G . .
C156 C 0.1574(6) 0.0758(4) 0.2627(6) 0.093(9) Uani 1 1 d G . .
C161 C 0.0540(5) 0.0393(2) 0.4372(6) 0.045(6) Uani 1 1 d G . .
C162 C 0.0550(5) 0.0404(3) 0.4810(5) 0.061(7) Uani 1 1 d G . .
C163 C 0.0395(5) 0.0597(4) 0.4985(4) 0.071(8) Uani 1 1 d G . .
C164 C 0.0229(5) 0.0781(2) 0.4724(7) 0.073(8) Uani 1 1 d G . .
C165 C 0.0219(5) 0.0771(2) 0.4286(6) 0.073(8) Uani 1 1 d G . .
C166 C 0.0375(5) 0.0577(3) 0.4111(3) 0.044(6) Uani 1 1 d G . .
C171 C 0.1810(4) -0.0010(3) 0.2202(4) 0.028(5) Uani 1 1 d G . .
C172 C 0.2202(6) -0.01424(18) 0.2267(4) 0.050(6) Uani 1 1 d G . .
C173 C 0.2585(4) -0.0063(3) 0.2134(4) 0.049(6) Uani 1 1 d G . .
C174 C 0.2577(4) 0.0148(3) 0.1934(4) 0.046(6) Uani 1 1 d G . .
C175 C 0.2185(6) 0.02801(19) 0.1869(4) 0.057(7) Uani 1 1 d G . .
C176 C 0.1801(4) 0.0201(2) 0.2002(4) 0.044(6) Uani 1 1 d G . .
C181 C 0.1961(5) -0.0773(3) 0.3376(4) 0.040(6) Uani 1 1 d G . .
C182 C 0.1937(5) -0.0996(3) 0.3522(5) 0.056(7) Uani 1 1 d G . .
C183 C 0.2250(6) -0.10720(19) 0.3877(6) 0.066(7) Uani 1 1 d G . .
C184 C 0.2589(5) -0.0926(3) 0.4087(4) 0.051(6) Uani 1 1 d G . .
C185 C 0.2613(4) -0.0704(3) 0.3941(5) 0.059(7) Uani 1 1 d G . .
C186 C 0.2299(6) -0.06275(19) 0.3586(5) 0.050(6) Uani 1 1 d G . .
C191 C 0.1784(6) -0.0548(2) 0.1216(5) 0.039(6) Uani 1 1 d G . .
C192 C 0.1511(4) -0.0540(2) 0.0808(6) 0.054(7) Uani 1 1 d G . .
C193 C 0.1675(7) -0.0442(3) 0.0473(4) 0.065(7) Uani 1 1 d G . .
C194 C 0.2112(7) -0.0353(2) 0.0546(6) 0.074(8) Uani 1 1 d G . .
C195 C 0.2386(4) -0.0361(3) 0.0954(7) 0.096(9) Uani 1 1 d G . .
C196 C 0.2222(6) -0.0459(3) 0.1289(4) 0.072(8) Uani 1 1 d G . .
C201 C 0.0725(6) -0.0044(2) 0.0884(5) 0.039(6) Uani 1 1 d G . .
C202 C 0.0466(3) 0.0070(3) 0.0535(5) 0.040(6) Uani 1 1 d G . .
C203 C 0.0669(6) 0.0229(2) 0.0312(4) 0.059(7) Uani 1 1 d G . .
C204 C 0.1131(6) 0.0274(2) 0.0437(5) 0.071(8) Uani 1 1 d G . .
C205 C 0.1390(4) 0.0160(3) 0.0785(5) 0.054(7) Uani 1 1 d G . .
C206 C 0.1187(5) 0.0001(2) 0.1009(4) 0.039(6) Uani 1 1 d G . .
C211 C -0.0979(5) -0.0679(2) 0.0662(4) 0.033(5) Uani 1 1 d G . .
C212 C -0.1443(5) -0.0721(2) 0.0590(4) 0.042(6) Uani 1 1 d G . .
C213 C -0.1660(3) -0.0828(2) 0.0213(5) 0.048(6) Uani 1 1 d G . .
C214 C -0.1413(6) -0.0891(2) -0.0091(4) 0.055(7) Uani 1 1 d G . .
C215 C -0.0949(6) -0.0848(2) -0.0019(4) 0.052(6) Uani 1 1 d G . .
C216 C -0.0732(3) -0.0742(2) 0.0357(5) 0.045(6) Uani 1 1 d G . .
C221 C -0.0868(4) -0.1308(3) 0.1556(5) 0.044(6) Uani 1 1 d G . .
C222 C -0.1055(5) -0.1498(3) 0.1713(4) 0.057(7) Uani 1 1 d G . .
C223 C -0.1366(5) -0.1634(2) 0.1439(6) 0.058(7) Uani 1 1 d G . .
C224 C -0.1491(4) -0.1578(3) 0.1007(6) 0.064(7) Uani 1 1 d G . .
C225 C -0.1304(6) -0.1388(3) 0.0849(3) 0.084(8) Uani 1 1 d G . .
C226 C -0.0993(5) -0.1253(2) 0.1123(6) 0.056(7) Uani 1 1 d G . .
C231 C 0.1032(9) -0.1480(3) 0.2142(5) 0.047(6) Uani 1 1 d G . .
C232 C 0.1282(5) -0.1678(5) 0.2125(6) 0.107(10) Uani 1 1 d G . .
C233 C 0.1068(11) -0.1890(3) 0.2102(7) 0.180(17) Uani 1 1 d G . .
C234 C 0.0605(11) -0.1903(4) 0.2096(7) 0.145(14) Uani 1 1 d G . .
C235 C 0.0356(5) -0.1704(6) 0.2113(6) 0.150(15) Uani 1 1 d G . .
C236 C 0.0569(9) -0.1493(4) 0.2136(6) 0.103(10) Uani 1 1 d G . .
C241 C 0.1686(12) -0.1521(4) 0.1150(9) 0.042(12) Uani 0.50 1 d PG . .
C242 C 0.1372(8) -0.1689(7) 0.0984(8) 0.067(14) Uani 0.50 1 d PG . .
C243 C 0.1466(10) -0.1917(5) 0.1089(9) 0.042(12) Uani 0.50 1 d PG . .
C244 C 0.1874(12) -0.1977(4) 0.1358(10) 0.075(15) Uani 0.50 1 d PG . .
C245 C 0.2188(8) -0.1809(6) 0.1524(7) 0.032(11) Uani 0.50 1 d PG . .
C246 C 0.2094(10) -0.1581(5) 0.1419(9) 0.044(12) Uani 0.50 1 d PG . .
C251 C 0.150(2) -0.1334(9) 0.0466(8) 0.13(3) Uani 0.50 1 d PG . .
C252 C 0.1119(18) -0.1218(7) 0.0253(16) 0.11(2) Uani 0.50 1 d PG . .
C253 C 0.0978(10) -0.1240(6) -0.0189(16) 0.081(17) Uani 0.50 1 d PG . .
C254 C 0.1221(15) -0.1378(7) -0.0417(8) 0.035(12) Uani 0.50 1 d PG . .
C255 C 0.1604(14) -0.1494(6) -0.0203(17) 0.17(3) Uani 0.50 1 d PG . .
C256 C 0.1746(13) -0.1472(8) 0.0238(17) 0.22(4) Uani 0.50 1 d PG . .
C261 C 0.0153(9) -0.1255(4) 0.0833(12) 0.092(9) Uani 1 1 d G . .
C262 C -0.0047(13) -0.1281(5) 0.0402(10) 0.32(4) Uani 1 1 d G . .
C263 C -0.0182(14) -0.1495(7) 0.0239(7) 0.55(8) Uani 1 1 d G . .
C264 C -0.0118(11) -0.1685(4) 0.0507(14) 0.20(2) Uani 1 1 d G . .
C265 C 0.0081(12) -0.1659(5) 0.0938(12) 0.26(3) Uani 1 1 d G . .
C266 C 0.0217(10) -0.1444(7) 0.1101(6) 0.170(17) Uani 1 1 d G . .
C271 C -0.0492(5) 0.0550(3) 0.3267(5) 0.037(6) Uani 1 1 d G . .
C272 C -0.0768(6) 0.0512(2) 0.3560(5) 0.046(6) Uani 1 1 d G . .
C273 C -0.1005(5) 0.0692(4) 0.3694(4) 0.070(7) Uani 1 1 d G . .
C274 C -0.0966(5) 0.0911(3) 0.3534(6) 0.067(7) Uani 1 1 d G . .
C275 C -0.0690(6) 0.0948(2) 0.3241(6) 0.089(9) Uani 1 1 d G . .
C276 C -0.0453(5) 0.0768(4) 0.3108(4) 0.076(8) Uani 1 1 d G . .
C281 C 0.3114(8) 0.1136(3) 0.6995(4) 0.058(7) Uani 1 1 d G . .
C282 C 0.2713(6) 0.1116(3) 0.7144(5) 0.065(7) Uani 1 1 d G . .
C283 C 0.2606(5) 0.0911(4) 0.7318(5) 0.077(8) Uani 1 1 d G . .
C284 C 0.2899(8) 0.0726(3) 0.7343(5) 0.085(9) Uani 1 1 d G . .
C285 C 0.3300(7) 0.0746(3) 0.7193(6) 0.084(9) Uani 1 1 d G . .
C286 C 0.3407(4) 0.0951(4) 0.7019(5) 0.072(8) Uani 1 1 d G . .
C291 C 0.4413(5) 0.0888(2) 0.6472(6) 0.052(6) Uani 1 1 d G . .
C292 C 0.4244(5) 0.0709(4) 0.6199(4) 0.070(7) Uani 1 1 d G . .
C293 C 0.4193(5) 0.0494(3) 0.6366(6) 0.071(8) Uani 1 1 d G . .
C294 C 0.4311(6) 0.0458(2) 0.6806(7) 0.074(8) Uani 1 1 d G . .
C295 C 0.4480(5) 0.0637(4) 0.7078(4) 0.078(8) Uani 1 1 d G . .
C296 C 0.4531(5) 0.0852(3) 0.6911(6) 0.058(7) Uani 1 1 d G . .
C301 C 0.3191(6) 0.1770(3) 0.5546(10) 0.074(8) Uani 1 1 d G . .
C302 C 0.2839(12) 0.1798(5) 0.5764(5) 0.34(4) Uani 1 1 d G . .
C303 C 0.2408(9) 0.1859(6) 0.5540(11) 0.42(5) Uani 1 1 d G . .
C304 C 0.2329(7) 0.1891(4) 0.5099(11) 0.143(14) Uani 1 1 d G . .
C305 C 0.2681(13) 0.1863(4) 0.4882(5) 0.115(11) Uani 1 1 d G . .
C306 C 0.3112(9) 0.1803(4) 0.5106(10) 0.112(11) Uani 1 1 d G . .
C311 C 0.5890(7) 0.1089(3) 0.6895(5) 0.050(6) Uani 1 1 d G . .
C312 C 0.5659(4) 0.0923(4) 0.6623(7) 0.096(9) Uani 1 1 d G . .
C313 C 0.5888(8) 0.0794(3) 0.6370(5) 0.101(10) Uani 1 1 d G . .
C314 C 0.6349(8) 0.0831(3) 0.6389(5) 0.078(8) Uani 1 1 d G . .
C315 C 0.6580(4) 0.0996(4) 0.6661(7) 0.077(8) Uani 1 1 d G . .
C316 C 0.6351(7) 0.1125(2) 0.6915(5) 0.059(7) Uani 1 1 d G . .
C321 C 0.5513(8) 0.1556(3) 0.5843(7) 0.052(7) Uani 1 1 d G . .
C322 C 0.5925(9) 0.1451(5) 0.6010(5) 0.21(2) Uani 1 1 d G . .
C323 C 0.6150(7) 0.1329(4) 0.5742(10) 0.22(2) Uani 1 1 d G . .
C324 C 0.5961(9) 0.1314(3) 0.5307(9) 0.082(9) Uani 1 1 d G . .
C325 C 0.5549(10) 0.1419(5) 0.5140(5) 0.23(2) Uani 1 1 d G . .
C326 C 0.5325(7) 0.1541(4) 0.5408(8) 0.29(3) Uani 1 1 d G . .
C331 C 0.3131(11) 0.2357(5) 0.6446(8) 0.099(11) Uani 1 1 d G . .
C332 C 0.2668(13) 0.2314(5) 0.6380(12) 0.32(4) Uani 1 1 d G . .
C333 C 0.2363(7) 0.2452(8) 0.6107(13) 0.30(4) Uani 1 1 d G . .
C334 C 0.2521(13) 0.2634(6) 0.5898(9) 0.152(16) Uani 1 1 d G . .
C335 C 0.2985(15) 0.2677(5) 0.5964(11) 0.37(5) Uani 1 1 d G . .
C336 C 0.3290(7) 0.2538(7) 0.6237(12) 0.30(3) Uani 1 1 d G . .
C341 C 0.4236(11) 0.2421(5) 0.5648(6) 0.073(8) Uani 1 1 d G . .
C342 C 0.3797(12) 0.2349(3) 0.5468(10) 0.147(14) Uani 1 1 d G . .
C343 C 0.3543(6) 0.2466(6) 0.5120(10) 0.183(19) Uani 1 1 d G . .
C344 C 0.3728(13) 0.2654(6) 0.4952(6) 0.128(13) Uani 1 1 d G . .
C345 C 0.4166(13) 0.2725(3) 0.5132(11) 0.178(17) Uani 1 1 d G . .
C346 C 0.4421(6) 0.2609(6) 0.5480(11) 0.20(2) Uani 1 1 d G . .
C351 C 0.6840(6) 0.1717(3) 0.7021(9) 0.052(7) Uani 1 1 d G . .
C352 C 0.6838(7) 0.1679(3) 0.6590(7) 0.106(10) Uani 1 1 d G . .
C353 C 0.7212(11) 0.1579(4) 0.6470(6) 0.179(17) Uani 1 1 d G . .
C354 C 0.7588(7) 0.1517(3) 0.6781(11) 0.097(10) Uani 1 1 d G . .
C355 C 0.7590(6) 0.1554(4) 0.7212(9) 0.140(13) Uani 1 1 d G . .
C356 C 0.7216(10) 0.1655(4) 0.7331(5) 0.106(10) Uani 1 1 d G . .
C361 C 0.6563(8) 0.2178(4) 0.5983(10) 0.061(7) Uani 1 1 d G . .
C362 C 0.6557(9) 0.2038(4) 0.5631(8) 0.153(14) Uani 1 1 d G . .
C363 C 0.6963(14) 0.1960(3) 0.5540(7) 0.159(16) Uani 1 1 d G . .
C364 C 0.7375(9) 0.2022(5) 0.5801(12) 0.121(12) Uani 1 1 d G . .
C365 C 0.7380(7) 0.2163(5) 0.6152(10) 0.166(16) Uani 1 1 d G . .
C366 C 0.6974(13) 0.2241(3) 0.6243(6) 0.125(12) Uani 1 1 d G . .
C371 C 0.6520(10) 0.2948(6) 0.5647(5) 0.075(8) Uani 1 1 d G . .
C372 C 0.6187(9) 0.2811(4) 0.5403(12) 0.168(16) Uani 1 1 d G . .
C373 C 0.6067(7) 0.2840(5) 0.4962(12) 0.174(17) Uani 1 1 d G . .
C374 C 0.6281(12) 0.3007(6) 0.4765(5) 0.128(12) Uani 1 1 d G . .
C375 C 0.6614(11) 0.3144(4) 0.5009(12) 0.158(15) Uani 1 1 d G . .
C376 C 0.6733(7) 0.3115(4) 0.5451(12) 0.168(16) Uani 1 1 d G . .
C381 C 0.7106(7) 0.2524(8) 0.7297(10) 0.098(10) Uani 1 1 d G . .
C382 C 0.7421(17) 0.2651(3) 0.7133(8) 0.20(2) Uani 1 1 d G . .
C383 C 0.7845(13) 0.2559(8) 0.7124(9) 0.19(2) Uani 1 1 d G . .
C384 C 0.7954(8) 0.2340(9) 0.7279(11) 0.179(18) Uani 1 1 d G . .
C385 C 0.7639(18) 0.2213(4) 0.7443(9) 0.169(17) Uani 1 1 d G . .
C386 C 0.7215(14) 0.2305(7) 0.7453(8) 0.152(15) Uani 1 1 d G . .
C391 C 0.5892(8) 0.2919(5) 0.8219(13) 0.102(11) Uani 1 1 d G . .
C392 C 0.5963(11) 0.2904(5) 0.8663(14) 0.20(2) Uani 1 1 d G . .
C393 C 0.6236(12) 0.3064(7) 0.8917(6) 0.23(2) Uani 1 1 d G . .
C394 C 0.6438(9) 0.3238(5) 0.8728(14) 0.140(14) Uani 1 1 d G . .
C395 C 0.6367(11) 0.3253(5) 0.8284(15) 0.25(3) Uani 1 1 d G . .
C396 C 0.6094(12) 0.3094(7) 0.8030(6) 0.189(19) Uani 1 1 d G . .
N1 N 0.3234(5) 0.1119(2) 0.5768(4) 0.072(6) Uani 1 1 d G . .
C11N C 0.2797(6) 0.1065(2) 0.5815(4) 0.054(6) Uani 1 1 d G . .
C12N C 0.2510(4) 0.0940(2) 0.5499(6) 0.050(6) Uani 1 1 d G . .
C13N C 0.2662(6) 0.0868(2) 0.5138(4) 0.041(6) Uani 1 1 d G . .
C14N C 0.3099(6) 0.0922(2) 0.5092(4) 0.057(7) Uani 1 1 d G . .
C15N C 0.3386(4) 0.1047(3) 0.5407(6) 0.062(7) Uani 1 1 d G . .
N2 N 0.1764(5) 0.0505(2) 0.4163(3) 0.041(5) Uani 1 1 d G . .
C21N C 0.1594(3) 0.0672(2) 0.4396(5) 0.035(5) Uani 1 1 d G . .
C22N C 0.1889(6) 0.07951(19) 0.4708(4) 0.048(6) Uani 1 1 d G . .
C23N C 0.2353(5) 0.0751(2) 0.4787(4) 0.055(7) Uani 1 1 d G . .
C24N C 0.2522(3) 0.0583(3) 0.4554(5) 0.042(6) Uani 1 1 d G . .
C25N C 0.2228(5) 0.04602(19) 0.4242(4) 0.044(6) Uani 1 1 d G . .
N3 N 0.3232(6) 0.2131(2) 0.0704(4) 0.050(5) Uani 1 1 d G . .
C31N C 0.2783(7) 0.2157(3) 0.0742(4) 0.077(8) Uani 1 1 d G . .
C32N C 0.2496(4) 0.2303(3) 0.0468(6) 0.097(9) Uani 1 1 d G . .
C33N C 0.2658(6) 0.2423(2) 0.0155(5) 0.031(5) Uani 1 1 d G . .
C34N C 0.3107(7) 0.2397(3) 0.0117(4) 0.086(9) Uani 1 1 d G . .
C35N C 0.3394(4) 0.2251(3) 0.0391(6) 0.103(10) Uani 1 1 d G . .
Cd1 Cd 0.0000 -0.04069(3) 0.2500 0.0298(6) Uani 1 2 d S . .
Cd2 Cd 0.5000 0.12625(3) 0.2500 0.0278(5) Uani 1 2 d S . .
Cd3 Cd 0.09864(5) -0.03960(2) 0.18091(4) 0.0320(4) Uani 1 1 d . . .
Cd4 Cd 0.50788(5) 0.08360(2) 0.35120(4) 0.0382(4) Uani 1 1 d . . .
Cd5 Cd 0.12068(5) -0.10407(2) 0.14198(4) 0.0388(4) Uani 1 1 d . . .
Cd6 Cd -0.01188(5) -0.08366(2) 0.15047(4) 0.0335(4) Uani 1 1 d . . .
Cd7 Cd 0.39487(5) 0.12685(2) 0.31356(5) 0.0388(4) Uani 1 1 d . . .
Cd8 Cd 0.5000 0.19851(3) 0.7500 0.0385(6) Uani 1 2 d S . .
Cd9 Cd 0.40916(5) 0.07116(2) 0.23852(4) 0.0344(4) Uani 1 1 d . . .
Cd10 Cd 0.09374(5) -0.09435(2) 0.26110(4) 0.0347(4) Uani 1 1 d . . .
Cd11 Cd 0.11856(5) -0.03777(2) 0.33610(4) 0.0343(4) Uani 1 1 d . . .
Cd12 Cd 0.61422(5) 0.12650(2) 0.34193(4) 0.0354(4) Uani 1 1 d . . .
Cd13 Cd 0.00981(5) 0.00028(2) 0.35766(4) 0.0331(4) Uani 1 1 d . . .
Cd14 Cd 0.12920(5) 0.02652(2) 0.37211(4) 0.0372(4) Uani 1 1 d . . .
Cd15 Cd 0.41605(5) 0.18280(2) 0.24156(4) 0.0412(4) Uani 1 1 d . . .
Cd16 Cd 0.07534(5) 0.01747(2) 0.25455(4) 0.0316(4) Uani 1 1 d . . .
Cd17 Cd 0.50579(5) 0.16987(3) 0.35050(4) 0.0408(4) Uani 1 1 d . . .
Cd18 Cd 0.37592(5) 0.05995(3) 0.35400(5) 0.0426(4) Uani 1 1 d . . .
Cd19 Cd 0.36956(5) 0.18987(2) 0.11707(5) 0.0437(5) Uani 1 1 d . . .
Cd20 Cd 0.57786(5) 0.20016(2) 0.65725(5) 0.0427(4) Uani 1 1 d . . .
Cd21 Cd 0.62261(6) 0.26614(3) 0.64755(5) 0.0570(5) Uani 1 1 d . . .
Cd22 Cd 0.36939(5) 0.13487(3) 0.62290(5) 0.0523(5) Uani 1 1 d . . .
Cd23 Cd 0.49741(5) 0.14441(2) 0.66980(5) 0.0392(4) Uani 1 1 d . . .
Cd24 Cd 0.39182(5) 0.15599(3) 0.73847(5) 0.0443(5) Uani 1 1 d . . .
Cd25 Cd 0.40663(6) 0.19907(3) 0.63631(5) 0.0561(5) Uani 1 1 d . . .
Cd26 Cd 0.49312(6) 0.25367(3) 0.66777(6) 0.0776(6) Uani 1 1 d . . .
Cd27 Cd 0.60831(6) 0.24147(3) 0.76518(5) 0.0686(6) Uani 1 1 d . . .
S1 S 0.5416(3) 0.28146(15) 0.6351(3) 0.143(4) Uani 1 1 d . . .
S3 S 0.32699(18) 0.14045(10) 0.68098(17) 0.0590(18) Uani 1 1 d . . .
S4 S 0.43561(19) 0.18170(10) 0.08312(17) 0.0567(18) Uani 1 1 d . . .
S5 S 0.6564(2) 0.26598(11) 0.72865(19) 0.080(2) Uani 1 1 d . . .
S6 S 0.3761(2) 0.16986(10) 0.57898(17) 0.0597(18) Uani 1 1 d . . .
S7 S 0.44506(18) 0.11624(9) 0.62285(16) 0.0449(16) Uani 1 1 d . . .
S8 S 0.47113(18) 0.20212(9) 0.30078(16) 0.0457(16) Uani 1 1 d . . .
S11 S 0.3302(2) 0.03812(13) 0.3955(2) 0.105(3) Uani 1 1 d . . .
S12 S 0.4525(2) 0.14290(11) 0.37700(18) 0.066(2) Uani 1 1 d . . .
S28 S 0.45350(16) 0.10141(8) 0.28833(14) 0.0300(14) Uani 1 1 d . . .
S29 S 0.55183(16) 0.15249(8) 0.30114(14) 0.0305(14) Uani 1 1 d . . .
S30 S 0.5578(2) 0.27183(11) 0.7895(2) 0.085(2) Uani 1 1 d . . .
S32 S 0.05035(15) -0.01410(8) 0.30051(14) 0.0278(13) Uani 1 1 d . . .
S33 S 0.04580(15) -0.06567(8) 0.21134(14) 0.0289(13) Uani 1 1 d . . .
S34 S 0.44769(16) 0.17350(8) 0.69727(15) 0.0354(14) Uani 1 1 d . . .
S35 S -0.04630(17) -0.11369(9) 0.19230(16) 0.0393(15) Uani 1 1 d . . .
S36 S 0.13270(17) -0.12148(8) 0.21841(15) 0.0385(15) Uani 1 1 d . . .
S37 S 0.3494(2) 0.21518(11) 0.67670(19) 0.069(2) Uani 1 1 d . . .
S38 S 0.36678(17) 0.04405(9) 0.27677(15) 0.0409(15) Uani 1 1 d . . .
S39 S 0.54285(17) 0.05322(9) 0.30849(15) 0.0389(15) Uani 1 1 d . . .
S40 S -0.06931(16) -0.05397(8) 0.11349(15) 0.0362(14) Uani 1 1 d . . .
S41 S 0.46013(17) 0.05869(9) 0.38983(16) 0.0458(16) Uani 1 1 d . . .
S42 S 0.54427(17) 0.22370(8) 0.71028(16) 0.0421(15) Uani 1 1 d . . .
S43 S 0.52116(18) 0.17183(9) 0.61666(16) 0.0443(15) Uani 1 1 d . . .
S44 S 0.33863(18) 0.09825(9) 0.32922(18) 0.0500(17) Uani 1 1 d . . .
S45 S 0.34937(17) 0.09995(8) 0.20346(15) 0.0397(15) Uani 1 1 d . . .
S46 S 0.15518(16) -0.06592(8) 0.29387(15) 0.0349(14) Uani 1 1 d . . .
S47 S 0.13323(16) -0.01116(8) 0.23821(15) 0.0316(14) Uani 1 1 d . . .
S48 S 0.15935(16) -0.06607(8) 0.16672(15) 0.0360(14) Uani 1 1 d . . .
S49 S 0.07380(17) 0.01386(9) 0.41724(15) 0.0434(16) Uani 1 1 d . . .
S50 S -0.01800(16) 0.03343(8) 0.30698(15) 0.0336(14) Uani 1 1 d . . .
S51 S 0.04428(16) -0.02532(9) 0.11399(15) 0.0363(14) Uani 1 1 d . . .
S52 S 0.17879(16) -0.00759(8) 0.36405(15) 0.0361(14) Uani 1 1 d . . .
S53 S 0.6041(2) 0.22814(9) 0.60817(17) 0.0535(17) Uani 1 1 d . . .
S54 S 0.55824(18) 0.12469(9) 0.72270(17) 0.0462(16) Uani 1 1 d . . .
S55 S 0.3573(2) 0.15580(10) 0.2586(2) 0.073(2) Uani 1 1 d . . .
S57 S 0.3720(2) 0.21043(9) 0.18613(18) 0.0559(18) Uani 1 1 d . . .
S58 S 0.03806(17) -0.09797(9) 0.10120(15) 0.0431(15) Uani 1 1 d . . .
S59 S 0.6764(2) 0.29005(11) 0.6192(2) 0.080(2) Uani 1 1 d . . .
S60 S 0.10732(18) 0.04973(9) 0.30427(16) 0.0433(15) Uani 1 1 d . . .
S61 S 0.56609(17) 0.11127(9) 0.39280(15) 0.0411(15) Uani 1 1 d . . .
S62 S 0.1659(3) -0.12459(12) 0.0991(3) 0.098(3) Uani 1 1 d . . .
S63 S 0.4572(2) 0.22644(10) 0.6072(2) 0.072(2) Uani 1 1 d . . .
S64 S 0.67636(16) 0.15545(8) 0.37192(15) 0.0381(15) Uani 1 1 d . . .
S65 S 0.63902(18) 0.18519(9) 0.71799(17) 0.0493(16) Uani 1 1 d . . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C11 C12 1.3900 . ?
C11 C16 1.3900 . ?
C11 S4 1.728(15) . ?
C12 C13 1.3900 . ?
C13 C14 1.3900 . ?
C14 C15 1.3900 . ?
C15 C16 1.3900 . ?
C21 C22 1.3900 . ?
C21 C26 1.3900 . ?
C21 S57 1.739(14) . ?
C22 C23 1.3900 . ?
C23 C24 1.3900 . ?
C24 C25 1.3900 . ?
C25 C26 1.3900 . ?
C31 C32 1.3900 . ?
C31 C36 1.3900 . ?
C31 S8 1.790(14) . ?
C32 C33 1.3900 . ?
C33 C34 1.3900 . ?
C34 C35 1.3900 . ?
C35 C36 1.3900 . ?
C41 C42 1.3900 . ?
C41 C46 1.3900 . ?
C41 S55 1.770(19) . ?
C42 C43 1.3900 . ?
C43 C44 1.3900 . ?
C44 C45 1.3900 . ?
C45 C46 1.3900 . ?
C51 C52 1.3900 . ?
C51 C56 1.3900 . ?
C51 S12 1.78(2) . ?
C52 C53 1.3900 . ?
C53 C54 1.3900 . ?
C54 C55 1.3900 . ?
C55 C56 1.3900 . ?
C61 C62 1.3900 . ?
C61 C66 1.3900 . ?
C61 S44 1.776(14) . ?
C62 C63 1.3900 . ?
C63 C64 1.3900 . ?
C64 C65 1.3900 . ?
C65 C66 1.3900 . ?
C71 C72 1.3900 . ?
C71 C76 1.3900 . ?
C71 S45 1.813(11) . ?
C72 C73 1.3900 . ?
C73 C74 1.3900 . ?
C74 C75 1.3900 . ?
C75 C76 1.3900 . ?
C81 C82 1.3900 . ?
C81 C86 1.3900 . ?
C81 S38 1.805(12) . ?
C82 C83 1.3900 . ?
C83 C84 1.3900 . ?
C84 C85 1.3900 . ?
C85 C86 1.3900 . ?
C91 C92 1.3900 . ?
C91 C96 1.3900 . ?
C91 S11 1.748(17) . ?
C92 C93 1.3900 . ?
C93 C94 1.3900 . ?
C94 C95 1.3900 . ?
C95 C96 1.3900 . ?
C101 C102 1.3900 . ?
C101 C106 1.3900 . ?
C101 S39 1.810(10) . ?
C102 C103 1.3900 . ?
C103 C104 1.3900 . ?
C104 C105 1.3900 . ?
C105 C106 1.3900 . ?
C111 C116 1.3900 . ?
C111 C112 1.3900 . ?
C111 S41 1.756(13) . ?
C112 C113 1.3900 . ?
C113 C114 1.3900 . ?
C114 C115 1.3900 . ?
C115 C116 1.3900 . ?
C121 C122 1.3900 . ?
C121 C126 1.3900 . ?
C121 S61 1.782(11) . ?
C122 C123 1.3900 . ?
C123 C124 1.3900 . ?
C124 C125 1.3900 . ?
C125 C126 1.3900 . ?
C131 C132 1.3900 . ?
C131 C136 1.3900 . ?
C131 S64 1.767(11) . ?
C132 C133 1.3900 . ?
C133 C134 1.3900 . ?
C134 C135 1.3900 . ?
C135 C136 1.3900 . ?
C141 C142 1.3900 . ?
C141 C146 1.3900 . ?
C141 S52 1.804(10) . ?
C142 C143 1.3900 . ?
C143 C144 1.3900 . ?
C144 C145 1.3900 . ?
C145 C146 1.3900 . ?
C151 C152 1.3900 . ?
C151 C156 1.3900 . ?
C151 S60 1.749(13) . ?
C152 C153 1.3900 . ?
C153 C154 1.3900 . ?
C154 C155 1.3900 . ?
C155 C156 1.3900 . ?
C161 C162 1.3900 . ?
C161 C166 1.3900 . ?
C161 S49 1.775(12) . ?
C162 C163 1.3900 . ?
C163 C164 1.3900 . ?
C164 C165 1.3900 . ?
C165 C166 1.3900 . ?
C171 C172 1.3899 . ?
C171 C176 1.3901 . ?
C171 S47 1.757(11) . ?
C172 C173 1.3900 . ?
C173 C174 1.3901 . ?
C174 C175 1.3900 . ?
C175 C176 1.3900 . ?
C181 C182 1.3900 . ?
C181 C186 1.3900 . ?
C181 S46 1.789(11) . ?
C182 C183 1.3900 . ?
C183 C184 1.3900 . ?
C184 C185 1.3900 . ?
C185 C186 1.3900 . ?
C191 C192 1.3900 . ?
C191 C196 1.3900 . ?
C191 S48 1.782(12) . ?
C192 C193 1.3900 . ?
C193 C194 1.3900 . ?
C194 C195 1.3900 . ?
C195 C196 1.3900 . ?
C201 C202 1.3900 . ?
C201 C206 1.3900 . ?
C201 S51 1.782(11) . ?
C202 C203 1.3900 . ?
C203 C204 1.3900 . ?
C204 C205 1.3900 . ?
C205 C206 1.3900 . ?
C211 C212 1.3900 . ?
C211 C216 1.3900 . ?
C211 S40 1.773(11) . ?
C212 C213 1.3900 . ?
C213 C214 1.3900 . ?
C214 C215 1.3900 . ?
C215 C216 1.3900 . ?
C221 C222 1.3900 . ?
C221 C226 1.3900 . ?
C221 S35 1.809(12) . ?
C222 C223 1.3900 . ?
C223 C224 1.3900 . ?
C224 C225 1.3900 . ?
C225 C226 1.3900 . ?
C231 C232 1.3900 . ?
C231 C236 1.3900 . ?
C231 S36 1.781(14) . ?
C232 C233 1.3900 . ?
C233 C234 1.3900 . ?
C234 C235 1.3900 . ?
C235 C236 1.3900 . ?
C241 C242 1.3900 . ?
C241 C246 1.3900 . ?
C241 S62 1.69(2) . ?
C242 C243 1.3900 . ?
C243 C244 1.3900 . ?
C244 C245 1.3900 . ?
C245 C246 1.3900 . ?
C251 C252 1.3900 . ?
C251 C256 1.3900 . ?
C251 S62 1.72(3) . ?
C252 C253 1.3900 . ?
C253 C254 1.3900 . ?
C254 C255 1.3900 . ?
C255 C256 1.3900 . ?
C261 C262 1.3900 . ?
C261 C266 1.3900 . ?
C261 S58 1.801(17) . ?
C262 C263 1.3900 . ?
C263 C264 1.3900 . ?
C264 C265 1.3900 . ?
C265 C266 1.3900 . ?
C271 C272 1.3900 . ?
C271 C276 1.3900 . ?
C271 S50 1.766(11) . ?
C272 C273 1.3900 . ?
C273 C274 1.3900 . ?
C274 C275 1.3900 . ?
C275 C276 1.3900 . ?
C281 C282 1.3900 . ?
C281 C286 1.3900 . ?
C281 S3 1.776(13) . ?
C282 C283 1.3900 . ?
C283 C284 1.3900 . ?
C284 C285 1.3900 . ?
C285 C286 1.3900 . ?
C291 C292 1.3900 . ?
C291 C296 1.3900 . ?
C291 S7 1.798(12) . ?
C292 C293 1.3900 . ?
C293 C294 1.3900 . ?
C294 C295 1.3900 . ?
C295 C296 1.3900 . ?
C301 C302 1.3900 . ?
C301 C306 1.3900 . ?
C301 S6 1.779(16) . ?
C302 C303 1.3900 . ?
C303 C304 1.3900 . ?
C304 C305 1.3900 . ?
C305 C306 1.3900 . ?
C311 C312 1.3900 . ?
C311 C316 1.3900 . ?
C311 S54 1.799(13) . ?
C312 C313 1.3900 . ?
C313 C314 1.3900 . ?
C314 C315 1.3900 . ?
C315 C316 1.3900 . ?
C321 C322 1.3900 . ?
C321 C326 1.3900 . ?
C321 S43 1.781(15) . ?
C322 C323 1.3900 . ?
C323 C324 1.3900 . ?
C324 C325 1.3900 . ?
C325 C326 1.3900 . ?
C331 C332 1.3900 . ?
C331 C336 1.3900 . ?
C331 S37 1.793(18) . ?
C332 C333 1.3900 . ?
C333 C334 1.3900 . ?
C334 C335 1.3900 . ?
C335 C336 1.3900 . ?
C341 C342 1.3900 . ?
C341 C346 1.3900 . ?
C341 S63 1.767(16) . ?
C342 C343 1.3900 . ?
C343 C344 1.3900 . ?
C344 C345 1.3900 . ?
C345 C346 1.3900 . ?
C351 C352 1.3900 . ?
C351 C356 1.3900 . ?
C351 S65 1.733(14) . ?
C352 C353 1.3900 . ?
C353 C354 1.3900 . ?
C354 C355 1.3900 . ?
C355 C356 1.3900 . ?
C361 C362 1.3900 . ?
C361 C366 1.3900 . ?
C361 S53 1.769(15) . ?
C362 C363 1.3900 . ?
C363 C364 1.3900 . ?
C364 C365 1.3900 . ?
C365 C366 1.3900 . ?
C371 C372 1.3900 . ?
C371 C376 1.3900 . ?
C371 S59 1.763(16) . ?
C372 C373 1.3900 . ?
C373 C374 1.3900 . ?
C374 C375 1.3900 . ?
C375 C376 1.3900 . ?
C381 C382 1.3900 . ?
C381 C386 1.3900 . ?
C381 S5 1.808(18) . ?
C382 C383 1.3900 . ?
C383 C384 1.3900 . ?
C384 C385 1.3900 . ?
C385 C386 1.3900 . ?
C391 C392 1.3900 . ?
C391 C396 1.3900 . ?
C391 S30 1.715(17) . ?
C392 C393 1.3900 . ?
C393 C394 1.3900 . ?
C394 C395 1.3900 . ?
C395 C396 1.3900 . ?
N1 C11N 1.3900 . ?
N1 C15N 1.3900 . ?
N1 Cd22 2.247(10) . ?
C11N C12N 1.3900 . ?
C12N C13N 1.3900 . ?
C13N C14N 1.3900 . ?
C13N C23N 1.469(13) . ?
C14N C15N 1.3900 . ?
N2 C21N 1.3900 . ?
N2 C25N 1.3900 . ?
N2 Cd14 2.267(10) . ?
C21N C22N 1.3900 . ?
C22N C23N 1.3900 . ?
C23N C24N 1.3900 . ?
C24N C25N 1.3900 . ?
N3 C31N 1.3900 . ?
N3 C35N 1.3900 . ?
N3 Cd19 2.270(10) . ?
C31N C32N 1.3900 . ?
C32N C33N 1.3900 . ?
C33N C34N 1.3900 . ?
C33N C33N 1.519(19) 7 ?
C34N C35N 1.3900 . ?
Cd1 S33 2.503(5) 2 ?
Cd1 S33 2.503(5) . ?
Cd1 S32 2.511(5) . ?
Cd1 S32 2.512(5) 2 ?
Cd2 S28 2.506(5) 2_655 ?
Cd2 S28 2.506(5) . ?
Cd2 S29 2.531(5) . ?
Cd2 S29 2.531(5) 2_655 ?
Cd3 S48 2.507(5) . ?
Cd3 S47 2.533(5) . ?
Cd3 S33 2.538(5) . ?
Cd3 S51 2.547(5) . ?
Cd4 S28 2.536(5) . ?
Cd4 S41 2.539(5) . ?
Cd4 S61 2.548(5) . ?
Cd4 S39 2.594(5) . ?
Cd5 S62 2.437(6) . ?
Cd5 S48 2.561(5) . ?
Cd5 S58 2.580(5) . ?
Cd5 S36 2.598(5) . ?
Cd6 S58 2.531(5) . ?
Cd6 S33 2.549(5) . ?
Cd6 S35 2.554(5) . ?
Cd6 S40 2.561(5) . ?
Cd7 S44 2.504(5) . ?
Cd7 S55 2.531(6) . ?
Cd7 S12 2.556(6) . ?
Cd7 S28 2.563(5) . ?
Cd8 S42 2.501(5) . ?
Cd8 S42 2.501(5) 2_656 ?
Cd8 S34 2.522(5) . ?
Cd8 S34 2.522(5) 2_656 ?
Cd9 S38 2.507(5) . ?
Cd9 S39 2.517(5) 2_655 ?
Cd9 S45 2.549(5) . ?
Cd9 S28 2.563(5) . ?
Cd10 S35 2.532(5) 2 ?
Cd10 S36 2.533(5) . ?
Cd10 S33 2.545(5) . ?
Cd10 S46 2.546(5) . ?
Cd11 S46 2.523(5) . ?
Cd11 S32 2.541(5) . ?
Cd11 S52 2.557(5) . ?
Cd11 S40 2.582(5) 2 ?
Cd12 S45 2.525(5) 2_655 ?
Cd12 S61 2.549(5) . ?
Cd12 S29 2.554(5) . ?
Cd12 S64 2.559(5) . ?
Cd13 S51 2.515(5) 2 ?
Cd13 S49 2.537(5) . ?
Cd13 S32 2.538(5) . ?
Cd13 S50 2.555(5) . ?
Cd14 S60 2.525(5) . ?
Cd14 S49 2.528(5) . ?
Cd14 S52 2.539(5) . ?
Cd15 S8 2.510(5) . ?
Cd15 S55 2.514(6) . ?
Cd15 S29 2.547(5) 2_655 ?
Cd15 S57 2.557(5) . ?
Cd16 S50 2.510(5) 2 ?
Cd16 S60 2.527(5) . ?
Cd16 S47 2.549(5) . ?
Cd16 S32 2.568(5) . ?
Cd17 S29 2.517(5) . ?
Cd17 S12 2.518(6) . ?
Cd17 S8 2.548(5) . ?
Cd17 S4 2.554(5) 2_655 ?
Cd18 S11 2.457(7) . ?
Cd18 S41 2.555(5) . ?
Cd18 S44 2.561(5) . ?
Cd18 S38 2.595(5) . ?
Cd19 S4 2.498(6) . ?
Cd19 S57 2.499(6) . ?
Cd19 S64 2.510(5) 2_655 ?
Cd20 S53 2.505(5) . ?
Cd20 S43 2.535(5) . ?
Cd20 S65 2.536(5) . ?
Cd20 S42 2.548(5) . ?
Cd21 S59 2.451(6) . ?
Cd21 S1 2.550(9) . ?
Cd21 S53 2.561(6) . ?
Cd21 S5 2.576(6) . ?
Cd22 S3 2.479(6) . ?
Cd22 S6 2.515(6) . ?
Cd22 S7 2.525(6) . ?
Cd23 S54 2.501(5) . ?
Cd23 S34 2.540(5) . ?
Cd23 S43 2.543(5) . ?
Cd23 S7 2.544(5) . ?
Cd24 S65 2.501(6) 2_656 ?
Cd24 S54 2.527(5) 2_656 ?
Cd24 S3 2.552(5) . ?
Cd24 S34 2.553(5) . ?
Cd25 S63 2.518(6) . ?
Cd25 S6 2.534(6) . ?
Cd25 S37 2.537(6) . ?
Cd25 S34 2.561(5) . ?
Cd26 S30 2.490(7) 2_656 ?
Cd26 S42 2.535(5) . ?
Cd26 S1 2.548(9) . ?
Cd26 S63 2.567(7) . ?
Cd27 S5 2.491(6) . ?
Cd27 S37 2.541(7) 2_656 ?
Cd27 S42 2.543(5) . ?
Cd27 S30 2.562(7) . ?
S4 Cd17 2.555(5) 2_655 ?
S29 Cd15 2.547(5) 2_655 ?
S30 Cd26 2.490(7) 2_656 ?
S35 Cd10 2.532(5) 2 ?
S37 Cd27 2.541(7) 2_656 ?
S39 Cd9 2.517(5) 2_655 ?
S40 Cd11 2.582(5) 2 ?
S45 Cd12 2.525(5) 2_655 ?
S50 Cd16 2.510(5) 2 ?
S51 Cd13 2.515(5) 2 ?
S54 Cd24 2.527(5) 2_656 ?
S64 Cd19 2.511(5) 2_655 ?
S65 Cd24 2.501(6) 2_656 ?
