#------------------------------------------------------------------------------
#$Date: 2016-03-21 16:43:39 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178751 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/05/4100573.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_4100573
_journal_name_full               'Journal of the American Chemical Society'
_journal_year                    2005
_chemical_formula_sum            'C97 H84 Cd8 N2 S15'
_chemical_formula_weight         2657.76
_chemical_name_common            COV-4CdS-TMDPy
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 108.5460(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   23.4374(4)
_cell_length_b                   18.9054(3)
_cell_length_c                   24.3535(4)
_cell_measurement_temperature    273(2)
_cell_volume                     10230.5(3)
_diffrn_ambient_temperature      273(2)
_exptl_crystal_density_diffrn    1.726
_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      'P 21/n'
_cod_database_code               4100573
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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 1.2472(2) 0.3093(2) 0.1596(2) 0.0754(18) Uani 1 1 d G . .
C12 C 1.21462(17) 0.3590(3) 0.1198(2) 0.083(2) Uani 1 1 d G . .
H12A H 1.1745 0.3504 0.0989 0.100 Uiso 1 1 calc R . .
C13 C 1.2420(3) 0.4215(3) 0.1115(3) 0.111(3) Uani 1 1 d G . .
H13A H 1.2202 0.4548 0.0849 0.133 Uiso 1 1 calc R . .
C14 C 1.3019(3) 0.4344(3) 0.1429(3) 0.144(4) Uani 1 1 d G . .
H14A H 1.3202 0.4762 0.1373 0.173 Uiso 1 1 calc R . .
C15 C 1.33445(19) 0.3846(4) 0.1826(3) 0.150(5) Uani 1 1 d G . .
H15A H 1.3745 0.3932 0.2036 0.180 Uiso 1 1 calc R . .
C16 C 1.3071(2) 0.3221(4) 0.1909(2) 0.125(4) Uani 1 1 d G . .
H16A H 1.3289 0.2888 0.2175 0.151 Uiso 1 1 calc R . .
C21 C 1.14588(17) 0.41073(19) 0.27652(17) 0.0521(12) Uani 1 1 d G . .
C22 C 1.1405(2) 0.4587(3) 0.3178(2) 0.118(3) Uani 1 1 d G . .
H22A H 1.1158 0.4484 0.3400 0.142 Uiso 1 1 calc R . .
C23 C 1.1721(3) 0.5222(3) 0.3260(3) 0.155(5) Uani 1 1 d G . .
H23A H 1.1685 0.5543 0.3536 0.186 Uiso 1 1 calc R . .
C24 C 1.2090(3) 0.5377(2) 0.2928(3) 0.108(3) Uani 1 1 d G . .
H24A H 1.2301 0.5801 0.2982 0.130 Uiso 1 1 calc R . .
C25 C 1.2143(2) 0.4897(3) 0.2515(2) 0.105(3) Uani 1 1 d G . .
H25A H 1.2390 0.5000 0.2293 0.126 Uiso 1 1 calc R . .
C26 C 1.1828(2) 0.4262(2) 0.24333(19) 0.084(2) Uani 1 1 d G . .
H26A H 1.1864 0.3941 0.2157 0.101 Uiso 1 1 calc R . .
C31 C 0.9855(2) 0.5468(2) 0.2153(2) 0.0714(16) Uani 1 1 d G . .
C32 C 0.9432(3) 0.5718(4) 0.2398(4) 0.184(6) Uani 1 1 d G . .
H32A H 0.9079 0.5466 0.2351 0.221 Uiso 1 1 calc R . .
C33 C 0.9538(4) 0.6345(4) 0.2712(4) 0.245(10) Uani 1 1 d G . .
H33A H 0.9255 0.6513 0.2876 0.294 Uiso 1 1 calc R . .
C34 C 1.0065(5) 0.6722(3) 0.2782(3) 0.184(7) Uani 1 1 d G . .
H34A H 1.0136 0.7142 0.2992 0.221 Uiso 1 1 calc R . .
C35 C 1.0488(4) 0.6472(3) 0.2537(3) 0.165(5) Uani 1 1 d G . .
H35A H 1.0841 0.6724 0.2584 0.198 Uiso 1 1 calc R . .
C36 C 1.0382(2) 0.5845(3) 0.2223(3) 0.117(3) Uani 1 1 d G . .
H36A H 1.0665 0.5678 0.2059 0.140 Uiso 1 1 calc R . .
C41 C 0.86660(17) 0.40777(19) -0.01173(13) 0.0534(12) Uani 1 1 d G . .
C42 C 0.90514(17) 0.4657(2) 0.00002(14) 0.0708(16) Uani 1 1 d G . .
H42A H 0.9219 0.4815 0.0379 0.085 Uiso 1 1 calc R . .
C43 C 0.91862(19) 0.4999(2) -0.0449(2) 0.084(2) Uani 1 1 d G . .
H43A H 0.9444 0.5386 -0.0370 0.101 Uiso 1 1 calc R . .
C44 C 0.8936(2) 0.4762(3) -0.10148(17) 0.092(2) Uani 1 1 d G . .
H44A H 0.9026 0.4991 -0.1315 0.111 Uiso 1 1 calc R . .
C45 C 0.8550(2) 0.4183(3) -0.11323(12) 0.095(2) Uani 1 1 d G . .
H45A H 0.8383 0.4024 -0.1511 0.114 Uiso 1 1 calc R . .
C46 C 0.84155(18) 0.38406(19) -0.06835(16) 0.0711(16) Uani 1 1 d G . .
H46A H 0.8158 0.3453 -0.0762 0.085 Uiso 1 1 calc R . .
C51 C 0.73572(18) 0.4231(3) 0.1712(2) 0.0775(18) Uani 1 1 d G . .
C52 C 0.7179(3) 0.4920(3) 0.1770(3) 0.116(3) Uani 1 1 d G . .
H52A H 0.7466 0.5266 0.1931 0.139 Uiso 1 1 calc R . .
C53 C 0.6571(3) 0.5094(3) 0.1587(3) 0.138(4) Uani 1 1 d G . .
H53A H 0.6451 0.5555 0.1625 0.165 Uiso 1 1 calc R . .
C54 C 0.6141(2) 0.4578(5) 0.1346(4) 0.160(5) Uani 1 1 d G . .
H54A H 0.5735 0.4694 0.1224 0.192 Uiso 1 1 calc R . .
C55 C 0.6320(2) 0.3888(4) 0.1288(4) 0.207(8) Uani 1 1 d G . .
H55A H 0.6033 0.3543 0.1127 0.248 Uiso 1 1 calc R . .
C56 C 0.6928(3) 0.3715(3) 0.1471(4) 0.168(6) Uani 1 1 d G . .
H56A H 0.7048 0.3253 0.1433 0.201 Uiso 1 1 calc R . .
C61 C 0.7690(2) 0.2614(2) 0.3010(3) 0.0687(16) Uani 1 1 d G . .
C62 C 0.7743(2) 0.3315(3) 0.3193(3) 0.096(2) Uani 1 1 d G . .
H62A H 0.8113 0.3542 0.3286 0.115 Uiso 1 1 calc R . .
C63 C 0.7242(4) 0.3674(3) 0.3238(3) 0.127(4) Uani 1 1 d G . .
H63A H 0.7278 0.4143 0.3360 0.152 Uiso 1 1 calc R . .
C64 C 0.6689(3) 0.3334(5) 0.3099(4) 0.185(6) Uani 1 1 d G . .
H64A H 0.6354 0.3574 0.3129 0.222 Uiso 1 1 calc R . .
C65 C 0.6636(2) 0.2633(5) 0.2916(6) 0.39(2) Uani 1 1 d G . .
H65A H 0.6266 0.2405 0.2824 0.465 Uiso 1 1 calc R . .
C66 C 0.7137(3) 0.2273(3) 0.2872(4) 0.250(11) Uani 1 1 d G . .
H66A H 0.7102 0.1805 0.2749 0.300 Uiso 1 1 calc R . .
C71 C 0.9395(3) 0.2039(4) 0.5008(3) 0.108(3) Uani 1 1 d G . .
C72 C 0.9498(4) 0.2108(5) 0.5599(3) 0.201(8) Uani 1 1 d G . .
H72A H 0.9554 0.2554 0.5770 0.242 Uiso 1 1 calc R . .
C73 C 0.9517(4) 0.1510(7) 0.5937(2) 0.321(18) Uani 1 1 d G . .
H73A H 0.9586 0.1556 0.6333 0.385 Uiso 1 1 calc R . .
C74 C 0.9433(4) 0.0844(6) 0.5683(4) 0.226(11) Uani 1 1 d G . .
H74A H 0.9445 0.0444 0.5909 0.271 Uiso 1 1 calc R . .
C75 C 0.9330(4) 0.0775(4) 0.5091(4) 0.192(6) Uani 1 1 d G . .
H75A H 0.9273 0.0329 0.4921 0.231 Uiso 1 1 calc R . .
C76 C 0.9311(3) 0.1373(4) 0.4753(2) 0.142(4) Uani 1 1 d G . .
H76A H 0.9242 0.1327 0.4357 0.170 Uiso 1 1 calc R . .
C81 C 0.7159(2) 0.1499(3) 0.1253(2) 0.083(2) Uani 1 1 d G . .
C82 C 0.7325(2) 0.0970(3) 0.1670(2) 0.102(3) Uani 1 1 d G . .
H82A H 0.7729 0.0901 0.1879 0.122 Uiso 1 1 calc R . .
C83 C 0.6888(4) 0.0543(4) 0.1775(3) 0.162(5) Uani 1 1 d G . .
H83A H 0.6999 0.0189 0.2054 0.195 Uiso 1 1 calc R . .
C84 C 0.6284(3) 0.0646(5) 0.1463(4) 0.321(16) Uani 1 1 d G . .
H84A H 0.5991 0.0361 0.1533 0.385 Uiso 1 1 calc R . .
C85 C 0.6118(2) 0.1176(6) 0.1046(4) 0.283(12) Uani 1 1 d G . .
H85A H 0.5714 0.1244 0.0837 0.339 Uiso 1 1 calc R . .
C86 C 0.6555(2) 0.1602(4) 0.0941(3) 0.167(6) Uani 1 1 d G . .
H86A H 0.6444 0.1956 0.0662 0.201 Uiso 1 1 calc R . .
C91 C 0.85843(16) 0.1833(2) -0.03873(12) 0.0558(13) Uani 1 1 d G . .
C92 C 0.88620(17) 0.2037(2) -0.07887(17) 0.0739(17) Uani 1 1 d G . .
H92A H 0.9279 0.2062 -0.0680 0.089 Uiso 1 1 calc R . .
C93 C 0.8516(3) 0.2202(3) -0.13524(15) 0.100(3) Uani 1 1 d G . .
H93A H 0.8702 0.2338 -0.1621 0.120 Uiso 1 1 calc R . .
C94 C 0.7892(2) 0.2164(3) -0.15145(14) 0.102(3) Uani 1 1 d G . .
H94A H 0.7660 0.2275 -0.1892 0.122 Uiso 1 1 calc R . .
C95 C 0.76141(16) 0.1961(3) -0.1113(2) 0.101(3) Uani 1 1 d G . .
H95A H 0.7197 0.1936 -0.1222 0.121 Uiso 1 1 calc R . .
C96 C 0.79604(16) 0.1795(3) -0.05494(17) 0.0811(19) Uani 1 1 d G . .
H96A H 0.7775 0.1659 -0.0281 0.097 Uiso 1 1 calc R . .
C101 C 1.08567(18) 0.08274(19) 0.16887(15) 0.0568(13) Uani 1 1 d G . .
C102 C 1.05071(18) 0.09702(19) 0.11215(18) 0.0762(17) Uani 1 1 d G . .
H10A H 1.0273 0.1377 0.1037 0.091 Uiso 1 1 calc R . .
C103 C 1.0508(2) 0.0504(3) 0.06802(15) 0.090(2) Uani 1 1 d G . .
H10B H 1.0274 0.0600 0.0301 0.108 Uiso 1 1 calc R . .
C104 C 1.0859(3) -0.0104(2) 0.0806(2) 0.105(3) Uani 1 1 d G . .
H10C H 1.0859 -0.0416 0.0511 0.126 Uiso 1 1 calc R . .
C105 C 1.1208(2) -0.0247(2) 0.1373(3) 0.119(3) Uani 1 1 d G . .
H10D H 1.1443 -0.0654 0.1457 0.142 Uiso 1 1 calc R . .
C106 C 1.12072(19) 0.0219(2) 0.18146(19) 0.091(2) Uani 1 1 d G . .
H10E H 1.1441 0.0123 0.2194 0.109 Uiso 1 1 calc R . .
C111 C 0.94052(18) -0.01043(19) 0.18995(19) 0.0622(14) Uani 1 1 d G . .
C112 C 0.9614(3) -0.0485(3) 0.24131(17) 0.104(3) Uani 1 1 d G . .
H11A H 0.9532 -0.0328 0.2742 0.125 Uiso 1 1 calc R . .
C113 C 0.9945(3) -0.1100(3) 0.2435(3) 0.137(4) Uani 1 1 d G . .
H11B H 1.0085 -0.1355 0.2779 0.164 Uiso 1 1 calc R . .
C114 C 1.0067(2) -0.1335(2) 0.1943(3) 0.133(4) Uani 1 1 d G . .
H11C H 1.0289 -0.1747 0.1958 0.160 Uiso 1 1 calc R . .
C115 C 0.9858(3) -0.0955(3) 0.1429(3) 0.115(3) Uani 1 1 d G . .
H11D H 0.9940 -0.1112 0.1100 0.138 Uiso 1 1 calc R . .
C116 C 0.9527(2) -0.0339(3) 0.14077(18) 0.086(2) Uani 1 1 d G . .
H11E H 0.9388 -0.0085 0.1064 0.103 Uiso 1 1 calc R . .
C121 C 1.0160(4) 0.4064(5) 0.3815(3) 0.154(5) Uani 1 1 d G . .
C122 C 1.0650(5) 0.3636(5) 0.4093(5) 0.327(18) Uani 1 1 d G . .
H12B H 1.0647 0.3160 0.3995 0.393 Uiso 1 1 calc R . .
C123 C 1.1143(4) 0.3920(8) 0.4517(5) 0.39(2) Uani 1 1 d G . .
H12C H 1.1471 0.3634 0.4702 0.470 Uiso 1 1 calc R . .
C124 C 1.1147(5) 0.4631(9) 0.4663(5) 0.37(2) Uani 1 1 d G . .
H12D H 1.1478 0.4821 0.4946 0.447 Uiso 1 1 calc R . .
C125 C 1.0658(7) 0.5058(6) 0.4385(7) 0.57(4) Uani 1 1 d G . .
H12E H 1.0661 0.5534 0.4483 0.688 Uiso 1 1 calc R . .
C126 C 1.0165(6) 0.4775(5) 0.3961(6) 0.37(2) Uani 1 1 d G . .
H12F H 0.9837 0.5061 0.3775 0.446 Uiso 1 1 calc R . .
C131 C 1.04617(17) 0.2919(2) 0.02700(13) 0.0535(12) Uani 1 1 d G . .
C132 C 1.01408(18) 0.3308(2) -0.02142(17) 0.0788(18) Uani 1 1 d G . .
H13B H 0.9894 0.3677 -0.0177 0.095 Uiso 1 1 calc R . .
C133 C 1.0189(2) 0.3144(3) -0.07542(14) 0.097(2) Uani 1 1 d G . .
H13C H 0.9974 0.3404 -0.1078 0.117 Uiso 1 1 calc R . .
C134 C 1.0558(2) 0.2592(3) -0.08100(15) 0.095(2) Uani 1 1 d G . .
H13D H 1.0590 0.2483 -0.1171 0.115 Uiso 1 1 calc R . .
C135 C 1.0879(2) 0.2203(3) -0.0326(2) 0.101(3) Uani 1 1 d G . .
H13E H 1.1126 0.1834 -0.0363 0.121 Uiso 1 1 calc R . .
C136 C 1.08308(19) 0.2367(2) 0.02141(17) 0.0754(17) Uani 1 1 d G . .
H13F H 1.1046 0.2106 0.0538 0.091 Uiso 1 1 calc R . .
C141 C 1.0619(2) 0.1516(4) 0.3901(2) 0.0746(17) Uani 1 1 d G . .
C142 C 1.0686(3) 0.1605(7) 0.4485(3) 0.332(17) Uani 1 1 d G . .
H14B H 1.0348 0.1668 0.4603 0.398 Uiso 1 1 calc R . .
C143 C 1.1256(4) 0.1599(9) 0.4893(2) 0.45(3) Uani 1 1 d G . .
H14C H 1.1301 0.1658 0.5284 0.537 Uiso 1 1 calc R . .
C144 C 1.1760(3) 0.1505(7) 0.4717(4) 0.181(6) Uani 1 1 d G . .
H14D H 1.2142 0.1501 0.4990 0.217 Uiso 1 1 calc R . .
C145 C 1.1694(2) 0.1417(7) 0.4133(5) 0.228(9) Uani 1 1 d G . .
H14E H 1.2031 0.1354 0.4016 0.274 Uiso 1 1 calc R . .
C146 C 1.1123(3) 0.1422(6) 0.3725(3) 0.237(10) Uani 1 1 d G . .
H14F H 1.1078 0.1363 0.3335 0.285 Uiso 1 1 calc R . .
N21 N 0.79288(17) 0.01601(18) 0.04140(16) 0.0645(12) Uani 1 1 d G . .
C22' C 0.80796(19) -0.0110(2) -0.00526(19) 0.101(3) Uani 1 1 d G . .
H22B H 0.8379 0.0107 -0.0169 0.121 Uiso 1 1 calc R . .
C23' C 0.7784(2) -0.0703(2) -0.03454(17) 0.092(2) Uani 1 1 d G . .
H23B H 0.7884 -0.0883 -0.0658 0.110 Uiso 1 1 calc R . .
C24' C 0.73366(18) -0.10260(18) -0.01715(18) 0.0652(15) Uani 1 1 d G . .
C25' C 0.7186(2) -0.0756(2) 0.0295(2) 0.102(3) Uani 1 1 d G . .
H25B H 0.6887 -0.0973 0.0411 0.122 Uiso 1 1 calc R . .
C26' C 0.7482(2) -0.0163(2) 0.05879(19) 0.100(3) Uani 1 1 d G . .
H26B H 0.7381 0.0017 0.0900 0.120 Uiso 1 1 calc R . .
C3' C 0.6995(3) -0.1666(3) -0.0506(3) 0.086(2) Uani 1 1 d . . .
H3'A H 0.6964 -0.1621 -0.0911 0.103 Uiso 1 1 calc R . .
H3'B H 0.6590 -0.1670 -0.0480 0.103 Uiso 1 1 calc R . .
C2' C 0.7307(4) -0.2369(4) -0.0269(4) 0.097(3) Uani 1 1 d . . .
H2'A H 0.7119 -0.2746 -0.0534 0.116 Uiso 1 1 calc R . .
H2'B H 0.7725 -0.2342 -0.0253 0.116 Uiso 1 1 calc R . .
C1' C 0.7282(5) -0.2538(5) 0.0292(4) 0.113(3) Uani 1 1 d . . .
H1'A H 0.6873 -0.2504 0.0304 0.135 Uiso 1 1 calc R . .
H1'B H 0.7537 -0.2223 0.0582 0.135 Uiso 1 1 calc R . .
N11 N 0.8137(2) -0.4592(2) 0.0871(2) 0.0847(17) Uani 1 1 d G . .
C12' C 0.7543(2) -0.4626(3) 0.0513(3) 0.140(4) Uani 1 1 d G . .
H12G H 0.7350 -0.5061 0.0430 0.168 Uiso 1 1 calc R . .
C13' C 0.7239(2) -0.4010(4) 0.0278(3) 0.165(5) Uani 1 1 d G . .
H13G H 0.6842 -0.4033 0.0038 0.197 Uiso 1 1 calc R . .
C14' C 0.7529(3) -0.3360(3) 0.0402(4) 0.184(7) Uani 1 1 d G . .
C15' C 0.8123(3) -0.3326(2) 0.0760(5) 0.304(15) Uani 1 1 d G . .
H15B H 0.8317 -0.2891 0.0843 0.365 Uiso 1 1 calc R . .
C16' C 0.8427(2) -0.3942(3) 0.0995(4) 0.280(13) Uani 1 1 d G . .
H16B H 0.8825 -0.3919 0.1235 0.336 Uiso 1 1 calc R . .
Cd1 Cd 0.830275(18) 0.26807(2) 0.196967(18) 0.05503(10) Uani 1 1 d . . .
Cd2 Cd 0.934710(16) 0.27573(2) 0.084847(15) 0.04701(9) Uani 1 1 d . . .
Cd3 Cd 0.998268(17) 0.36598(2) 0.245098(16) 0.05057(10) Uani 1 1 d . . .
Cd4 Cd 0.987539(19) 0.15409(2) 0.237710(16) 0.05453(10) Uani 1 1 d . . .
Cd5 Cd 1.118088(18) 0.25910(2) 0.183709(18) 0.05614(11) Uani 1 1 d . . .
Cd6 Cd 0.843080(19) 0.11214(2) 0.091170(18) 0.06017(11) Uani 1 1 d . . .
Cd7 Cd 0.862588(19) 0.44306(2) 0.128022(19) 0.06248(12) Uani 1 1 d . . .
Cd8 Cd 0.93001(2) 0.25733(3) 0.36365(2) 0.06787(13) Uani 1 1 d . . .
S1 S 0.93630(14) 0.28394(17) 0.46348(10) 0.1252(9) Uani 1 1 d . . .
S2 S 1.21483(8) 0.22854(10) 0.17132(9) 0.0843(5) Uani 1 1 d . . .
S9 S 0.93503(5) 0.26533(6) 0.18833(5) 0.0420(2) Uani 1 1 d . . .
S10 S 1.03916(6) 0.31775(8) 0.09508(6) 0.0529(3) Uani 1 1 d . . .
S11 S 0.84727(6) 0.35999(8) 0.04327(6) 0.0548(3) Uani 1 1 d . . .
S12 S 1.10689(6) 0.32938(7) 0.26989(6) 0.0526(3) Uani 1 1 d . . .
S13 S 0.90582(6) 0.15809(7) 0.03171(6) 0.0531(3) Uani 1 1 d . . .
S14 S 0.97409(6) 0.46903(7) 0.17298(6) 0.0583(3) Uani 1 1 d . . .
S15 S 0.98701(7) 0.14970(9) 0.34139(6) 0.0630(4) Uani 1 1 d . . .
S16 S 1.09010(7) 0.14283(8) 0.22622(7) 0.0623(3) Uani 1 1 d . . .
S17 S 0.90077(7) 0.06835(8) 0.19105(6) 0.0648(4) Uani 1 1 d . . .
S18 S 0.82974(6) 0.21292(8) 0.29062(6) 0.0579(3) Uani 1 1 d . . .
S19 S 0.76934(6) 0.20303(9) 0.10508(7) 0.0627(3) Uani 1 1 d . . .
S20 S 0.81221(7) 0.40140(8) 0.19928(7) 0.0626(4) Uani 1 1 d . . .
S21 S 0.95349(7) 0.37871(9) 0.32587(7) 0.0661(4) 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 S2 1.768(5) . ?
C12 C13 1.3900 . ?
C12 H12A 0.9300 . ?
C13 C14 1.3900 . ?
C13 H13A 0.9300 . ?
C14 C15 1.3900 . ?
C14 H14A 0.9300 . ?
C15 C16 1.3900 . ?
C15 H15A 0.9300 . ?
C16 H16A 0.9300 . ?
C21 C22 1.3900 . ?
C21 C26 1.3900 . ?
C21 S12 1.770(3) . ?
C22 C23 1.3900 . ?
C22 H22A 0.9300 . ?
C23 C24 1.3900 . ?
C23 H23A 0.9300 . ?
C24 C25 1.3900 . ?
C24 H24A 0.9300 . ?
C25 C26 1.3900 . ?
C25 H25A 0.9300 . ?
C26 H26A 0.9300 . ?
C31 C32 1.3900 . ?
C31 C36 1.3900 . ?
C31 S14 1.767(4) . ?
C32 C33 1.3900 . ?
C32 H32A 0.9300 . ?
C33 C34 1.3900 . ?
C33 H33A 0.9300 . ?
C34 C35 1.3900 . ?
C34 H34A 0.9300 . ?
C35 C36 1.3900 . ?
C35 H35A 0.9300 . ?
C36 H36A 0.9300 . ?
C41 C42 1.3900 . ?
C41 C46 1.3900 . ?
C41 S11 1.789(3) . ?
C42 C43 1.3900 . ?
C42 H42A 0.9300 . ?
C43 C44 1.3900 . ?
C43 H43A 0.9300 . ?
C44 C45 1.3900 . ?
C44 H44A 0.9300 . ?
C45 C46 1.3900 . ?
C45 H45A 0.9300 . ?
C46 H46A 0.9300 . ?
C51 C52 1.3900 . ?
C51 C56 1.3900 . ?
C51 S20 1.752(4) . ?
C52 C53 1.3900 . ?
C52 H52A 0.9300 . ?
C53 C54 1.3900 . ?
C53 H53A 0.9300 . ?
C54 C55 1.3900 . ?
C54 H54A 0.9300 . ?
C55 C56 1.3900 . ?
C55 H55A 0.9300 . ?
C56 H56A 0.9300 . ?
C61 C62 1.3900 . ?
C61 C66 1.3900 . ?
C61 S18 1.777(4) . ?
C62 C63 1.3900 . ?
C62 H62A 0.9300 . ?
C63 C64 1.3900 . ?
C63 H63A 0.9300 . ?
C64 C65 1.3900 . ?
C64 H64A 0.9300 . ?
C65 C66 1.3900 . ?
C65 H65A 0.9300 . ?
C66 H66A 0.9300 . ?
C71 C72 1.3900 . ?
C71 C76 1.3900 . ?
C71 S1 1.754(7) . ?
C72 C73 1.3900 . ?
C72 H72A 0.9300 . ?
C73 C74 1.3900 . ?
C73 H73A 0.9300 . ?
C74 C75 1.3900 . ?
C74 H74A 0.9300 . ?
C75 C76 1.3900 . ?
C75 H75A 0.9300 . ?
C76 H76A 0.9300 . ?
C81 C82 1.3900 . ?
C81 C86 1.3900 . ?
C81 S19 1.793(4) . ?
C82 C83 1.3900 . ?
C82 H82A 0.9300 . ?
C83 C84 1.3900 . ?
C83 H83A 0.9300 . ?
C84 C85 1.3900 . ?
C84 H84A 0.9300 . ?
C85 C86 1.3900 . ?
C85 H85A 0.9300 . ?
C86 H86A 0.9300 . ?
C91 C92 1.3900 . ?
C91 C96 1.3900 . ?
C91 S13 1.787(3) . ?
C92 C93 1.3900 . ?
C92 H92A 0.9300 . ?
C93 C94 1.3900 . ?
C93 H93A 0.9300 . ?
C94 C95 1.3900 . ?
C94 H94A 0.9300 . ?
C95 C96 1.3900 . ?
C95 H95A 0.9300 . ?
C96 H96A 0.9300 . ?
C101 C102 1.3900 . ?
C101 C106 1.3900 . ?
C101 S16 1.777(3) . ?
C102 C103 1.3900 . ?
C102 H10A 0.9300 . ?
C103 C104 1.3900 . ?
C103 H10B 0.9300 . ?
C104 C105 1.3900 . ?
C104 H10C 0.9300 . ?
C105 C106 1.3900 . ?
C105 H10D 0.9300 . ?
C106 H10E 0.9300 . ?
C111 C112 1.3900 . ?
C111 C116 1.3900 . ?
C111 S17 1.762(4) . ?
C112 C113 1.3900 . ?
C112 H11A 0.9300 . ?
C113 C114 1.3900 . ?
C113 H11B 0.9300 . ?
C114 C115 1.3900 . ?
C114 H11C 0.9300 . ?
C115 C116 1.3900 . ?
C115 H11D 0.9300 . ?
C116 H11E 0.9300 . ?
C121 C122 1.3900 . ?
C121 C126 1.3900 . ?
C121 S21 1.730(7) . ?
C122 C123 1.3900 . ?
C122 H12B 0.9300 . ?
C123 C124 1.3900 . ?
C123 H12C 0.9300 . ?
C124 C125 1.3900 . ?
C124 H12D 0.9300 . ?
C125 C126 1.3900 . ?
C125 H12E 0.9300 . ?
C126 H12F 0.9300 . ?
C131 C132 1.3900 . ?
C131 C136 1.3900 . ?
C131 S10 1.786(3) . ?
C132 C133 1.3900 . ?
C132 H13B 0.9300 . ?
C133 C134 1.3900 . ?
C133 H13C 0.9300 . ?
C134 C135 1.3900 . ?
C134 H13D 0.9300 . ?
C135 C136 1.3900 . ?
C135 H13E 0.9300 . ?
C136 H13F 0.9300 . ?
C141 C142 1.3900 . ?
C141 C146 1.3900 . ?
C141 S15 1.778(4) . ?
C142 C143 1.3900 . ?
C142 H14B 0.9300 . ?
C143 C144 1.3900 . ?
C143 H14C 0.9300 . ?
C144 C145 1.3900 . ?
C144 H14D 0.9300 . ?
C145 C146 1.3900 . ?
C145 H14E 0.9300 . ?
C146 H14F 0.9300 . ?
N21 C22' 1.3900 . ?
N21 C26' 1.3900 . ?
N21 Cd6 2.291(3) . ?
C22' C23' 1.3900 . ?
C22' H22B 0.9300 . ?
C23' C24' 1.3900 . ?
C23' H23B 0.9300 . ?
C24' C25' 1.3900 . ?
C24' C3' 1.534(7) . ?
C25' C26' 1.3900 . ?
C25' H25B 0.9300 . ?
C26' H26B 0.9300 . ?
C3' C2' 1.538(9) . ?
C3' H3'A 0.9700 . ?
C3' H3'B 0.9700 . ?
C2' C1' 1.423(12) . ?
C2' H2'A 0.9700 . ?
C2' H2'B 0.9700 . ?
C1' C14' 1.651(9) . ?
C1' H1'A 0.9700 . ?
C1' H1'B 0.9700 . ?
N11 C12' 1.3900 . ?
N11 C16' 1.3900 . ?
N11 Cd7 2.234(4) 1_545 ?
C12' C13' 1.3900 . ?
C12' H12G 0.9300 . ?
C13' C14' 1.3900 . ?
C13' H13G 0.9300 . ?
C14' C15' 1.3900 . ?
C15' C16' 1.3900 . ?
C15' H15B 0.9300 . ?
C16' H16B 0.9300 . ?
Cd1 S18 2.5114(15) . ?
Cd1 S9 2.5305(12) . ?
Cd1 S19 2.5548(15) . ?
Cd1 S20 2.5594(16) . ?
Cd2 S10 2.5096(13) . ?
Cd2 S9 2.5255(12) . ?
Cd2 S11 2.5383(14) . ?
Cd2 S13 2.5538(14) . ?
Cd3 S21 2.5185(15) . ?
Cd3 S12 2.5192(13) . ?
Cd3 S9 2.5348(12) . ?
Cd3 S14 2.5628(15) . ?
Cd4 S16 2.5158(16) . ?
Cd4 S15 2.5303(14) . ?
Cd4 S9 2.5381(12) . ?
Cd4 S17 2.5660(16) . ?
Cd5 S2 2.4498(17) . ?
Cd5 S12 2.5670(14) . ?
Cd5 S16 2.6013(16) . ?
Cd5 S10 2.6019(14) . ?
Cd6 S17 2.5175(15) . ?
Cd6 S13 2.5236(14) . ?
Cd6 S19 2.5349(16) . ?
Cd7 N11 2.234(4) 1_565 ?
Cd7 S20 2.5160(15) . ?
Cd7 S11 2.5266(16) . ?
Cd7 S14 2.5395(15) . ?
Cd8 S1 2.441(2) . ?
Cd8 S15 2.5845(17) . ?
Cd8 S18 2.5946(15) . ?
Cd8 S21 2.5956(18) . ?
