#------------------------------------------------------------------------------ #$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: svn://www.crystallography.net/cod/cif/4/4300842.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_4300842 _journal_name_full 'Inorganic Chemistry' _journal_year 2005 _publ_section_title ; Versatility of Heterocyclic Thioamides in the Construction of a Trinuclear Cluster [Cu3I3(dppe)3(SC5H4NH)] and CuI-Linear Polymers Cu6(SC5H4NH)6I6n.2nCH3CN, CuI6(SC3H6N2)66n ( X == Br, I) ; loop_ _publ_author_name 'Tarlok S. Lobana' 'Renu Sharma' 'Ritu Sharma' 'Sheetal Mehra' 'Alfonso Castineiras' 'Peter Turner' _chemical_formula_sum 'C83 H77 Cu3 I3 N P6 S' _chemical_formula_weight 1877.66 _symmetry_cell_setting Orthorhombic _symmetry_space_group_name_H-M 'P 21 21 21' _symmetry_Int_Tables_number 19 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' 'x+1/2, -y+1/2, -z' '-x, y+1/2, -z+1/2' _cell_length_a 11.6109(18) _cell_length_b 23.191(4) _cell_length_c 32.917(5) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 8864(2) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.407 _diffrn_ambient_temperature 293(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 Cu1 Cu 0.14971(15) -0.42198(8) -0.72134(6) 0.0589(5) Uani 1 1 d . . . Cu2 Cu 0.27137(14) -0.52806(8) -0.76624(5) 0.0543(5) Uani 1 1 d . . . Cu3 Cu 0.33159(19) -0.58984(9) -0.57668(6) 0.0689(6) Uani 1 1 d . . . I1 I 0.07742(9) -0.53262(4) -0.71981(3) 0.0596(3) Uani 1 1 d . . . I2 I 0.37571(8) -0.42844(4) -0.74473(3) 0.0585(3) Uani 1 1 d . . . I3 I 0.41627(17) -0.63022(7) -0.50551(4) 0.1154(6) Uani 1 1 d . . . S1 S 0.1384(5) -0.5632(2) -0.56476(16) 0.0855(15) Uani 1 1 d . . . P11 P 0.0680(4) -0.37566(16) -0.77355(13) 0.0564(10) Uani 1 1 d . . . P12 P 0.2029(4) -0.51502(17) -0.82983(13) 0.0561(11) Uani 1 1 d . . . P21 P 0.1575(4) -0.39849(17) -0.65516(14) 0.0595(11) Uani 1 1 d . . . P22 P 0.4248(4) -0.50726(19) -0.59511(13) 0.0650(11) Uani 1 1 d . . . P31 P 0.3940(3) -0.60023(16) -0.74974(13) 0.0555(10) Uani 1 1 d . . . P32 P 0.3314(4) -0.66311(19) -0.62288(13) 0.0622(12) Uani 1 1 d . . . N131 N 0.1040(19) -0.6593(7) -0.5212(5) 0.118(7) Uani 1 1 d . . . H131 H 0.1767 -0.6649 -0.5244 0.142 Uiso 1 1 d R . . C1 C 0.1243(14) -0.3992(5) -0.8209(4) 0.053(4) Uani 1 1 d . . . H1A H 0.0981 -0.3732 -0.8421 0.063 Uiso 1 1 d R . . H1B H 0.2077 -0.3971 -0.8200 0.063 Uiso 1 1 d R . . C2 C 0.0870(13) -0.4640(6) -0.8326(5) 0.067(4) Uani 1 1 d . . . H2A H 0.0561 -0.4641 -0.8600 0.080 Uiso 1 1 d R . . H2B H 0.0260 -0.4763 -0.8144 0.080 Uiso 1 1 d R . . C3 C 0.2271(13) -0.4538(6) -0.6228(4) 0.058(4) Uani 1 1 d . . . H3A H 0.2210 -0.4422 -0.5945 0.069 Uiso 1 1 d R . . H3B H 0.1865 -0.4901 -0.6259 0.069 Uiso 1 1 d R . . C4 C 0.3550(13) -0.4628(7) -0.6335(5) 0.067(5) Uani 1 1 d . . . H4A H 0.3934 -0.4257 -0.6351 0.080 Uiso 1 1 d R . . H4B H 0.3612 -0.4813 -0.6598 0.080 Uiso 1 1 d R . . C5 C 0.4175(14) -0.6131(6) -0.6960(4) 0.061(4) Uani 1 1 d . . . H5A H 0.4854 -0.6370 -0.6926 0.073 Uiso 1 1 d R . . H5B H 0.4315 -0.5766 -0.6825 0.073 Uiso 1 1 d R . . C6 C 0.3143(13) -0.6429(7) -0.6762(4) 0.061(4) Uani 1 1 d . . . H6A H 0.2969 -0.6774 -0.6916 0.073 Uiso 1 1 d R . . H6B H 0.2483 -0.6174 -0.6784 0.073 Uiso 1 1 d R . . C11 C -0.0884(11) -0.3811(6) -0.7815(5) 0.051(4) Uani 1 1 d . . . C12 C -0.1374(14) -0.3654(7) -0.8168(6) 0.075(5) Uani 1 1 d . . . H12 H -0.0925 -0.3472 -0.8364 0.090 Uiso 1 1 d R . . C13 C -0.2536(17) -0.3754(9) -0.8249(7) 0.088(6) Uani 1 1 d . . . H13 H -0.2867 -0.3689 -0.8502 0.106 Uiso 1 1 d R . . C14 C -0.3128(16) -0.3952(7) -0.7935(7) 0.082(6) Uani 1 1 d . . . H14 H -0.3918 -0.3989 -0.7973 0.099 Uiso 1 1 d R . . C15 C -0.2716(15) -0.4109(8) -0.7555(6) 0.085(6) Uani 1 1 d . . . H15 H -0.3175 -0.4254 -0.7347 0.102 Uiso 1 1 d R . . C16 C -0.1526(14) -0.4024(6) -0.7524(5) 0.069(5) Uani 1 1 d . . . H16 H -0.1168 -0.4124 -0.7281 0.082 Uiso 1 1 d R . . C21 C 0.0940(15) -0.2973(6) -0.7779(5) 0.065(4) Uani 1 1 d . . . C22 C 0.2031(13) -0.2800(7) -0.7850(6) 0.074(5) Uani 1 1 d . . . H22 H 0.2620 -0.3070 -0.7874 0.089 Uiso 1 1 d R . . C23 C 0.227(2) -0.2216(10) -0.7886(10) 0.144(12) Uani 1 1 d . . . H23 H 0.2964 -0.2089 -0.7991 0.173 Uiso 1 1 d R . . C24 C 0.143(3) -0.1827(9) -0.7762(8) 0.128(9) Uani 1 1 d . . . H24 H 0.1650 -0.1444 -0.7723 0.153 Uiso 1 1 d R . . C25 C 0.0232(19) -0.1982(7) -0.7689(7) 0.099(7) Uani 1 1 d . . . H25 H -0.0354 -0.1713 -0.7655 0.119 Uiso 1 1 d R . . C26 C 0.0052(15) -0.2586(7) -0.7674(5) 0.076(5) Uani 1 1 d . . . H26 H -0.0661 -0.2730 -0.7594 0.091 Uiso 1 1 d R . . C31 C 0.1371(13) -0.5769(6) -0.8512(4) 0.052(4) Uani 1 1 d . . . C32 C 0.0321(14) -0.5996(8) -0.8356(6) 0.078(5) Uani 1 1 d . . . H32 H -0.0033 -0.5796 -0.8145 0.094 Uiso 1 1 d R . . C33 C -0.020(2) -0.6479(9) -0.8493(8) 0.116(8) Uani 1 1 d . . . H33 H -0.0905 -0.6595 -0.8391 0.139 Uiso 1 1 d R . . C34 C 0.036(3) -0.6798(10) -0.8791(8) 0.114(9) Uani 1 1 d . . . H34 H 0.0028 -0.7135 -0.8888 0.137 Uiso 1 1 d R . . C35 C 0.135(3) -0.6628(9) -0.8935(7) 0.127(10) Uani 1 1 d . . . H35 H 0.1718 -0.6861 -0.9124 0.152 Uiso 1 1 d R . . C36 C 0.188(2) -0.6103(8) -0.8817(7) 0.102(7) Uani 1 1 d . . . H36 H 0.2564 -0.5984 -0.8940 0.122 Uiso 1 1 d R . . C41 C 0.2941(14) -0.4865(6) -0.8701(5) 0.061(4) Uani 1 1 d . . . C42 C 0.2626(16) -0.4751(8) -0.9084(5) 0.077(5) Uani 1 1 d . . . H42 H 0.1867 -0.4821 -0.9160 0.092 Uiso 1 1 d R . . C43 C 0.338(2) -0.4535(8) -0.9371(7) 0.099(7) Uani 1 1 d . . . H43 H 0.3118 -0.4466 -0.9634 0.119 Uiso 1 1 d R . . C44 C 0.445(2) -0.4427(11) -0.9277(8) 0.123(9) Uani 1 1 d . . . H44 H 0.4927 -0.4244 -0.9466 0.147 Uiso 1 1 d R . . C45 C 0.4913(18) -0.4584(9) -0.8889(6) 0.097(7) Uani 1 1 d . . . H45 H 0.5693 -0.4546 -0.8831 0.116 Uiso 1 1 d R . . C46 C 0.4143(18) -0.4793(7) -0.8606(5) 0.081(5) Uani 1 1 d . . . H46 H 0.4407 -0.4891 -0.8348 0.097 Uiso 1 1 d R . . C51 C 0.0214(13) -0.3901(6) -0.6281(5) 0.058(4) Uani 1 1 d . . . C52 C -0.0431(17) -0.3400(8) -0.6340(7) 0.099(7) Uani 1 1 d . . . H52 H -0.0145 -0.3098 -0.6496 0.119 Uiso 1 1 d R . . C53 C -0.151(2) -0.3362(13) -0.6159(11) 0.176(14) Uani 1 1 d . . . H53 H -0.1992 -0.3062 -0.6235 0.211 Uiso 1 1 d R . . C54 C -0.1870(17) -0.3732(10) -0.5886(8) 0.102(7) Uani 1 1 d . . . H54 H -0.2502 -0.3649 -0.5722 0.122 Uiso 1 1 d R . . C55 C -0.132(2) -0.4214(11) -0.5852(9) 0.143(10) Uani 1 1 d . . . H55 H -0.1604 -0.4504 -0.5684 0.172 Uiso 1 1 d R . . C56 C -0.0293(16) -0.4297(10) -0.6069(8) 0.122(9) Uani 1 1 d . . . H56 H 0.0046 -0.4660 -0.6061 0.147 Uiso 1 1 d R . . C61 C 0.2280(15) -0.3323(8) -0.6434(6) 0.072(5) Uani 1 1 d . . . C62 C 0.2527(16) -0.2938(8) -0.6728(6) 0.083(6) Uani 1 1 d . . . H62 H 0.2379 -0.3028 -0.6998 0.100 Uiso 1 1 d R . . C63 C 0.300(2) -0.2408(9) -0.6629(7) 0.108(8) Uani 1 1 d . . . H63 H 0.3065 -0.2132 -0.6833 0.129 Uiso 1 1 d R . . C64 C 0.338(3) -0.2270(12) -0.6259(11) 0.167(13) Uani 1 1 d . . . H64 H 0.3788 -0.1932 -0.6213 0.200 Uiso 1 1 d R . . C65 C 0.314(3) -0.2643(12) -0.5949(9) 0.20(2) Uani 1 1 d . . . H65 H 0.3326 -0.2544 -0.5684 0.243 Uiso 1 1 d R . . C66 C 0.258(3) -0.3193(11) -0.6031(8) 0.153(12) Uani 1 1 d . . . H66 H 0.2437 -0.3453 -0.5822 0.184 Uiso 1 1 d R . . C71 C 0.4413(16) -0.4540(7) -0.5553(6) 0.073(5) Uani 1 1 d . . . C72 C 0.505(2) -0.4040(10) -0.5621(7) 0.113(8) Uani 1 1 d . . . H72 H 0.5420 -0.3989 -0.5869 0.135 Uiso 1 1 d R . . C73 C 0.515(2) -0.3628(11) -0.5330(9) 0.143(11) Uani 1 1 d . . . H73 H 0.5558 -0.3293 -0.5384 0.172 Uiso 1 1 d R . . C74 C 0.466(3) -0.3696(14) -0.4983(10) 0.179(15) Uani 1 1 d . . . H74 H 0.4868 -0.3453 -0.4771 0.215 Uiso 1 1 d R . . C75 C 0.381(2) -0.4146(12) -0.4913(8) 0.145(10) Uani 1 1 d . . . H75 H 0.3312 -0.4149 -0.4691 0.174 Uiso 1 1 d R . . C76 C 0.381(2) -0.4555(10) -0.5199(6) 0.115(8) Uani 1 1 d . . . H76 H 0.3366 -0.4880 -0.5151 0.138 Uiso 1 1 d R . . C81 C 0.5693(15) -0.5177(7) -0.6145(5) 0.069(5) Uani 1 1 d . . . C82 C 0.6207(18) -0.4856(9) -0.6434(6) 0.090(6) Uani 1 1 d . . . H82 H 0.5803 -0.4551 -0.6549 0.108 Uiso 1 1 d R . . C83 C 0.727(2) -0.4961(10) -0.6560(7) 0.115(8) Uani 1 1 d . . . H83 H 0.7636 -0.4711 -0.6739 0.138 Uiso 1 1 d R . . C84 C 0.783(2) -0.5451(12) -0.6418(8) 0.122(9) Uani 1 1 d . . . H84 H 0.8557 -0.5524 -0.6526 0.146 Uiso 1 1 d R . . C85 C 0.744(2) -0.5829(13) -0.6145(9) 0.138(10) Uani 1 1 d . . . H85 H 0.7818 -0.6162 -0.6061 0.166 Uiso 1 1 d R . . C86 C 0.6345(18) -0.5636(10) -0.6004(7) 0.116(8) Uani 1 1 d . . . H86 H 0.6028 -0.5844 -0.5789 0.139 Uiso 1 1 d R . . C91 C 0.5356(12) -0.5870(6) -0.7718(5) 0.056(4) Uani 1 1 d . . . C92 C 0.6307(15) -0.5681(7) -0.7495(7) 0.093(6) Uani 1 1 d . . . H92 H 0.6262 -0.5681 -0.7213 0.111 Uiso 1 1 d R . . C93 C 0.7303(19) -0.5495(8) -0.7675(6) 0.087(7) Uani 1 1 d . . . H93 H 0.7892 -0.5335 -0.7520 0.104 Uiso 1 1 d R . . C94 C 0.7405(18) -0.5546(8) -0.8063(9) 0.101(8) Uani 1 1 d . . . H94 H 0.8095 -0.5441 -0.8185 0.121 Uiso 1 1 d R . . C95 C 0.658(2) -0.5739(9) -0.8287(7) 0.105(7) Uani 1 1 d . . . H95 H 0.6684 -0.5769 -0.8566 0.126 Uiso 1 1 d R . . C96 C 0.5534(18) -0.5901(8) -0.8120(6) 0.091(6) Uani 1 1 d . . . H96 H 0.4949 -0.6035 -0.8288 0.109 Uiso 1 1 d R . . C101 C 0.3730(16) -0.6750(7) -0.7686(5) 0.067(5) Uani 1 1 d . . . C102 C 0.2654(18) -0.6837(7) -0.7857(5) 0.080(6) Uani 1 1 d . . . H102 H 0.2127 -0.6536 -0.7876 0.096 Uiso 1 1 d R . . C103 C 0.237(2) -0.7404(9) -0.8005(7) 0.107(7) Uani 1 1 d . . . H103 H 0.1646 -0.7483 -0.8111 0.129 Uiso 1 1 d R . . C104 C 0.325(3) -0.7845(10) -0.7984(7) 0.121(9) Uani 1 1 d . . . H104 H 0.3103 -0.8216 -0.8080 0.145 Uiso 1 1 d R . . C105 C 0.424(2) -0.7714(8) -0.7830(8) 0.111(8) Uani 1 1 d . . . H105 H 0.4814 -0.7992 -0.7827 0.133 Uiso 1 1 d R . . C106 C 0.4487(16) -0.7154(8) -0.7662(6) 0.095(7) Uani 1 1 d . . . H106 H 0.5192 -0.7085 -0.7537 0.114 Uiso 1 1 d R . . C111 C 0.4431(14) -0.7163(7) -0.6249(4) 0.054(4) Uani 1 1 d . . . C112 C 0.5368(17) -0.7118(11) -0.5982(6) 0.108(8) Uani 1 1 d . . . H112 H 0.5379 -0.6814 -0.5797 0.130 Uiso 1 1 d R . . C113 C 0.632(2) -0.7522(12) -0.5982(9) 0.162(13) Uani 1 1 d . . . H113 H 0.6937 -0.7494 -0.5803 0.195 Uiso 1 1 d R . . C114 C 0.623(2) -0.7970(9) -0.6281(8) 0.120(9) Uani 1 1 d . . . H114 H 0.6809 -0.8246 -0.6294 0.144 Uiso 1 1 d R . . C115 C 0.534(2) -0.8010(10) -0.6546(8) 0.103(8) Uani 1 1 d . . . H115 H 0.5317 -0.8309 -0.6734 0.124 Uiso 1 1 d R . . C116 C 0.4486(19) -0.7609(8) -0.6536(7) 0.093(6) Uani 1 1 d . . . H116 H 0.3904 -0.7633 -0.6729 0.112 Uiso 1 1 d R . . C121 C 0.2058(14) -0.7095(7) -0.6151(5) 0.061(4) Uani 1 1 d . . . C122 C 0.2159(19) -0.7570(8) -0.5918(5) 0.082(6) Uani 1 1 d . . . H122 H 0.2874 -0.7690 -0.5822 0.098 Uiso 1 1 d R . . C123 C 0.116(2) -0.7878(8) -0.5823(5) 0.080(6) Uani 1 1 d . . . H123 H 0.1224 -0.8199 -0.5655 0.096 Uiso 1 1 d R . . C124 C 0.012(2) -0.7735(10) -0.5961(7) 0.095(7) Uani 1 1 d . . . H124 H -0.0513 -0.7960 -0.5894 0.115 Uiso 1 1 d R . . C125 C -0.001(2) -0.7263(11) -0.6198(8) 0.109(8) Uani 1 1 d . . . H125 H -0.0732 -0.7159 -0.6295 0.131 Uiso 1 1 d R . . C126 C 0.0948(16) -0.6938(8) -0.6292(6) 0.080(5) Uani 1 1 d . . . H126 H 0.0864 -0.6610 -0.6452 0.097 Uiso 1 1 d R . . C132 C 0.0643(19) -0.6107(8) -0.5383(5) 0.080(5) Uani 1 1 d . . . C133 C -0.057(2) -0.6100(11) -0.5333(8) 0.132(9) Uani 1 1 d . . . H133 H -0.1011 -0.5811 -0.5453 0.159 Uiso 1 1 d R . . C134 C -0.114(4) -0.656(2) -0.5092(16) 0.29(4) Uani 1 1 d . . . H134 H -0.1892 -0.6512 -0.4999 0.344 Uiso 1 1 d R . . C135 C -0.059(5) -0.698(2) -0.5017(17) 0.29(4) Uani 1 1 d . . . H135 H -0.1012 -0.7322 -0.4975 0.345 Uiso 1 1 d R . . C136 C 0.049(4) -0.7020(13) -0.4993(9) 0.180(16) Uani 1 1 d . . . H136 H 0.0871 -0.7302 -0.4844 0.216 Uiso 1 1 d R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Cu1 0.0548(11) 0.0478(10) 0.0742(12) 0.0102(10) 0.0022(10) -0.0007(9) Cu2 0.0433(10) 0.0515(11) 0.0681(13) 0.0045(9) 0.0038(9) 0.0004(9) Cu3 0.0751(15) 0.0662(14) 0.0654(13) 0.0110(10) 0.0028(11) 0.0078(11) I1 0.0467(5) 0.0471(5) 0.0850(7) 0.0070(5) 0.0118(6) -0.0034(5) I2 0.0445(5) 0.0552(6) 0.0757(7) 0.0021(5) 0.0039(5) -0.0065(5) I3 0.1563(16) 0.1191(12) 0.0708(9) 0.0163(8) -0.0048(9) 0.0645(12) S1 0.082(3) 0.070(3) 0.104(4) 0.021(3) 0.008(3) 0.009(3) P11 0.049(2) 0.051(2) 0.069(3) 0.004(2) 0.006(2) -0.005(2) P12 0.049(2) 0.049(2) 0.071(3) 0.001(2) 0.001(2) 0.0020(19) P21 0.051(3) 0.047(2) 0.081(3) 0.004(2) 0.004(2) 0.002(2) P22 0.061(3) 0.070(3) 0.064(3) 0.000(2) -0.004(2) 0.006(2) P31 0.047(2) 0.052(2) 0.067(3) 0.008(2) 0.006(2) 0.0005(18) P32 0.056(3) 0.067(3) 0.063(3) 0.007(2) 0.003(2) 0.006(2) N131 0.18(2) 0.078(12) 0.093(12) 0.021(10) 0.061(14) 0.035(13) C1 0.064(10) 0.036(8) 0.058(9) -0.001(7) 0.015(8) 0.014(7) C2 0.049(9) 0.068(10) 0.083(11) -0.010(9) 0.026(9) 0.019(9) C3 0.055(10) 0.060(10) 0.058(10) 0.004(8) -0.024(8) 0.001(8) C4 0.051(10) 0.060(10) 0.089(12) -0.015(9) -0.012(9) 0.022(9) C5 0.064(10) 0.050(9) 0.069(10) 0.010(8) 0.011(9) 0.006(8) C6 0.051(9) 0.074(11) 0.057(10) 0.030(8) 0.012(8) 0.014(8) C11 0.023(7) 0.060(9) 0.069(10) -0.015(8) 0.000(8) -0.003(7) C12 0.042(10) 0.070(11) 0.112(15) 0.008(11) 0.001(11) 0.016(9) C13 0.069(14) 0.097(15) 0.099(16) 0.019(13) -0.016(12) 0.013(12) C14 0.060(12) 0.068(12) 0.119(18) 0.015(12) -0.017(12) 0.008(9) C15 0.060(11) 0.099(14) 0.095(15) 0.016(12) 0.037(12) 0.003(10) C16 0.064(11) 0.060(10) 0.082(12) 0.009(9) 0.028(11) -0.003(8) C21 0.072(12) 0.048(9) 0.074(11) 0.009(8) -0.024(10) -0.004(8) C22 0.037(9) 0.057(11) 0.128(16) 0.007(10) -0.013(10) -0.013(8) C23 0.083(16) 0.071(15) 0.28(4) -0.023(19) -0.04(2) -0.022(13) C24 0.18(3) 0.067(14) 0.14(2) 0.045(14) -0.04(2) -0.025(17) C25 0.098(15) 0.040(10) 0.16(2) 0.019(11) 0.036(15) -0.002(10) C26 0.078(12) 0.056(11) 0.094(14) -0.026(9) 0.037(11) -0.015(9) C31 0.054(9) 0.041(8) 0.062(9) 0.001(8) -0.023(8) -0.008(8) C32 0.051(10) 0.075(13) 0.108(15) -0.031(11) 0.001(10) -0.004(9) C33 0.13(2) 0.060(14) 0.16(2) -0.025(14) 0.003(18) -0.017(13) C34 0.15(3) 0.064(15) 0.13(2) 0.004(15) -0.036(19) -0.011(16) C35 0.22(3) 0.068(15) 0.091(16) -0.002(12) 0.02(2) -0.038(18) C36 0.129(19) 0.053(12) 0.123(18) -0.012(12) -0.008(15) -0.002(12) C41 0.051(10) 0.050(10) 0.082(12) 0.002(8) 0.008(10) 0.006(8) C42 0.066(12) 0.107(15) 0.058(11) 0.015(11) 0.001(10) 0.010(11) C43 0.13(2) 0.072(13) 0.091(15) 0.036(11) -0.006(16) -0.003(13) C44 0.10(2) 0.16(2) 0.11(2) 0.019(16) -0.009(16) -0.043(17) C45 0.070(13) 0.144(19) 0.077(14) -0.008(13) 0.024(12) -0.018(13) C46 0.093(15) 0.069(12) 0.079(12) 0.028(10) 0.017(12) 0.000(11) C51 0.044(9) 0.043(9) 0.086(12) 0.001(8) 0.022(9) 0.001(7) C52 0.078(15) 0.084(14) 0.134(19) 0.033(12) 0.024(13) 0.034(11) C53 0.063(16) 0.17(3) 0.29(4) 0.04(3) 0.06(2) 0.059(18) C54 0.055(13) 0.099(18) 0.15(2) 0.013(15) 0.038(13) -0.011(13) C55 0.098(18) 0.104(18) 0.23(3) 0.045(19) 0.06(2) 0.019(17) C56 0.053(12) 0.114(18) 0.20(3) 0.062(18) 0.036(15) -0.004(13) C61 0.062(12) 0.079(13) 0.073(13) -0.005(11) 0.000(10) -0.008(10) C62 0.092(15) 0.078(13) 0.079(13) 0.006(11) 0.017(11) -0.039(12) C63 0.16(2) 0.069(15) 0.090(16) 0.009(12) 0.019(17) -0.025(15) C64 0.22(4) 0.10(2) 0.18(3) 0.01(2) -0.02(3) 0.05(2) C65 0.37(6) 0.088(19) 0.15(3) -0.001(18) -0.15(3) -0.05(3) C66 0.25(4) 0.11(2) 0.11(2) -0.011(16) -0.04(2) -0.02(2) C71 0.067(12) 0.063(11) 0.089(13) -0.013(9) -0.023(11) 0.000(10) C72 0.113(18) 0.108(18) 0.118(18) -0.026(15) 0.021(14) -0.044(15) C73 0.17(3) 0.13(2) 0.13(2) -0.061(19) 0.05(2) -0.084(19) C74 0.22(4) 0.19(3) 0.13(2) -0.07(2) 0.01(2) -0.10(3) C75 0.12(2) 0.15(2) 0.16(3) -0.04(2) 0.064(19) -0.024(19) C76 0.15(2) 0.121(18) 0.074(13) -0.040(13) 0.052(15) 0.016(16) C81 0.062(11) 0.087(13) 0.057(10) -0.009(9) 0.010(9) 0.007(10) C82 0.068(13) 0.124(17) 0.080(13) 0.015(12) 0.007(12) 0.020(13) C83 0.12(2) 0.112(19) 0.111(18) 0.022(14) -0.030(17) 0.025(17) C84 0.086(17) 0.16(3) 0.11(2) -0.018(18) 0.005(16) 0.035(18) C85 0.089(18) 0.19(3) 0.14(2) 0.03(2) 0.024(16) 0.03(2) C86 0.078(14) 0.15(2) 0.118(17) 0.038(16) -0.003(14) 0.044(15) C91 0.042(8) 0.059(10) 0.067(11) 0.001(8) 0.001(8) -0.007(7) C92 0.060(10) 0.066(11) 0.151(18) 0.029(12) 0.012(13) -0.017(10) C93 0.105(17) 0.092(14) 0.064(12) 0.013(11) 0.009(12) -0.034(12) C94 0.052(12) 0.079(15) 0.17(3) -0.017(16) -0.002(16) 0.004(11) C95 0.12(2) 0.092(16) 0.099(16) 0.008(13) 0.043(16) 0.025(16) C96 0.089(15) 0.089(14) 0.093(14) -0.015(11) 0.054(13) 0.003(11) C101 0.069(11) 0.061(10) 0.070(11) 0.028(8) 0.017(10) -0.016(10) C102 0.108(16) 0.048(10) 0.084(13) 0.010(9) 0.008(12) -0.026(10) C103 0.092(16) 0.067(14) 0.16(2) 0.005(14) -0.016(15) -0.009(13) C104 0.17(3) 0.070(15) 0.12(2) 0.007(13) 0.001(19) -0.026(18) C105 0.092(15) 0.054(12) 0.19(2) -0.037(14) -0.001(18) -0.010(12) C106 0.068(12) 0.077(13) 0.141(19) 0.009(12) 0.033(12) 0.019(11) C111 0.058(10) 0.068(11) 0.037(8) 0.002(7) -0.004(8) 0.013(9) C112 0.088(16) 0.17(2) 0.062(13) -0.009(13) 0.000(12) 0.035(16) C113 0.106(19) 0.18(3) 0.21(3) -0.07(2) -0.03(2) 0.11(2) C114 0.12(2) 0.072(15) 0.17(2) 0.025(15) 0.05(2) 0.035(16) C115 0.071(14) 0.079(16) 0.16(2) 0.007(14) 0.013(16) -0.018(13) C116 0.089(16) 0.061(12) 0.129(18) -0.003(12) 0.005(14) 0.022(11) C121 0.056(11) 0.055(10) 0.073(11) -0.018(9) 0.005(9) 0.003(8) C122 0.104(16) 0.078(13) 0.063(12) 0.026(10) 0.011(11) -0.003(12) C123 0.106(17) 0.063(11) 0.071(12) 0.018(9) 0.013(13) -0.007(12) C124 0.097(18) 0.087(17) 0.103(18) -0.012(13) -0.004(15) -0.025(14) C125 0.074(15) 0.12(2) 0.13(2) -0.039(17) 0.010(15) -0.020(15) C126 0.064(13) 0.087(13) 0.090(13) 0.002(10) 0.007(11) -0.025(11) C132 0.092(15) 0.080(13) 0.068(12) 0.004(10) 0.022(11) -0.026(12) C133 0.070(16) 0.15(2) 0.18(3) -0.008(19) -0.004(17) -0.045(16) C134 0.21(4) 0.29(6) 0.36(6) -0.20(5) 0.23(5) -0.16(4) C135 0.22(5) 0.31(7) 0.33(6) -0.28(6) 0.10(5) -0.04(5) C136 0.28(5) 0.11(2) 0.15(3) 0.07(2) 0.03(3) -0.01(3) 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 Cu1 P11 2.238(5) . y Cu1 P21 2.247(5) . y Cu1 I1 2.700(2) . y Cu1 I2 2.739(2) . y Cu1 Cu2 3.199(3) . y Cu1 Cu3 6.503(3) . y Cu2 P12 2.260(5) . y Cu2 P31 2.263(4) . y Cu2 I2 2.703(2) . y Cu2 I1 2.723(2) . y Cu2 Cu3 6.440(3) . y Cu3 P32 2.281(5) . y Cu3 P22 2.282(5) . y Cu3 S1 2.359(6) . y Cu3 I3 2.708(2) . y I1 I2 4.3018(14) . y S1 C132 1.648(18) . ? P11 C1 1.777(13) . ? P11 C11 1.839(14) . ? P11 C21 1.849(15) . ? P12 C31 1.772(14) . ? P12 C2 1.793(15) . ? P12 C41 1.820(17) . ? P21 C61 1.783(18) . ? P21 C51 1.823(15) . ? P21 C3 1.854(14) . ? P22 C81 1.811(18) . ? P22 C71 1.810(17) . ? P22 C4 1.820(15) . ? P31 C5 1.813(15) . ? P31 C91 1.823(15) . ? P31 C101 1.858(17) . ? P32 C111 1.791(15) . ? P32 C6 1.827(14) . ? P32 C121 1.830(17) . ? N131 C132 1.34(2) . ? N131 C136 1.38(3) . ? N131 H131 0.8600 . ? C1 C2 1.611(19) . ? C1 H1A 0.9700 . ? C1 H1B 0.9700 . ? C2 H2A 0.9699 . ? C2 H2B 0.9700 . ? C3 C4 1.54(2) . ? C3 H3A 0.9701 . ? C3 H3B 0.9699 . ? C4 H4A 0.9700 . ? C4 H4B 0.9698 . ? C5 C6 1.53(2) . ? C5 H5A 0.9701 . ? C5 H5B 0.9699 . ? C6 H6A 0.9700 . ? C6 H6B 0.9700 . ? C11 C16 1.311(19) . ? C11 C12 1.34(2) . ? C12 C13 1.40(2) . ? C12 H12 0.9300 . ? C13 C14 1.32(2) . ? C13 H13 0.9301 . ? C14 C15 1.39(2) . ? C14 H14 0.9300 . ? C15 C16 1.40(2) . ? C15 H15 0.9301 . ? C16 H16 0.9298 . ? C21 C22 1.35(2) . ? C21 C26 1.41(2) . ? C22 C23 1.39(3) . ? C22 H22 0.9301 . ? C23 C24 1.39(3) . ? C23 H23 0.9301 . ? C24 C25 1.46(3) . ? C24 H24 0.9301 . ? C25 C26 1.42(2) . ? C25 H25 0.9300 . ? C26 H26 0.9301 . ? C31 C36 1.40(2) . ? C31 C32 1.42(2) . ? C32 C33 1.35(2) . ? C32 H32 0.9300 . ? C33 C34 1.39(3) . ? C33 H33 0.9301 . ? C34 C35 1.30(3) . ? C34 H34 0.9299 . ? C35 C36 1.42(3) . ? C35 H35 0.9300 . ? C36 H36 0.9300 . ? C41 C42 1.34(2) . ? C41 C46 1.44(2) . ? C42 C43 1.38(2) . ? C42 H42 0.9300 . ? C43 C44 1.31(3) . ? C43 H43 0.9299 . ? C44 C45 1.43(3) . ? C44 H44 0.9299 . ? C45 C46 1.38(2) . ? C45 H45 0.9300 . ? C46 H46 0.9301 . ? C51 C56 1.30(2) . ? C51 C52 1.40(2) . ? C52 C53 1.39(3) . ? C52 H52 0.9301 . ? C53 C54 1.31(3) . ? C53 H53 0.9299 . ? C54 C55 1.29(3) . ? C54 H54 0.9300 . ? C55 C56 1.40(3) . ? C55 H55 0.9300 . ? C56 H56 0.9301 . ? C61 C62 1.35(2) . ? C61 C66 1.40(3) . ? C62 C63 1.39(3) . ? C62 H62 0.9299 . ? C63 C64 1.33(3) . ? C63 H63 0.9299 . ? C64 C65 1.37(4) . ? C64 H64 0.9299 . ? C65 C66 1.45(3) . ? C65 H65 0.9300 . ? C66 H66 0.9301 . ? C71 C76 1.36(2) . ? C71 C72 1.39(2) . ? C72 C73 1.36(3) . ? C72 H72 0.9297 . ? C73 C74 1.28(3) . ? C73 H73 0.9299 . ? C74 C75 1.46(3) . ? C74 H74 0.9301 . ? C75 C76 1.34(3) . ? C75 H75 0.9300 . ? C76 H76 0.9301 . ? C81 C82 1.35(2) . ? C81 C86 1.39(2) . ? C82 C83 1.32(3) . ? C82 H82 0.9299 . ? C83 C84 1.39(3) . ? C83 H83 0.9300 . ? C84 C85 1.34(3) . ? C84 H84 0.9301 . ? C85 C86 1.43(3) . ? C85 H85 0.9299 . ? C86 H86 0.9301 . ? C91 C96 1.34(2) . ? C91 C92 1.40(2) . ? C92 C93 1.37(2) . ? C92 H92 0.9304 . ? C93 C94 1.29(3) . ? C93 H93 0.9299 . ? C94 C95 1.29(3) . ? C94 H94 0.9301 . ? C95 C96 1.38(3) . ? C95 H95 0.9299 . ? C96 H96 0.9300 . ? C101 C106 1.29(2) . ? C101 C102 1.39(2) . ? C102 C103 1.44(2) . ? C102 H102 0.9301 . ? C103 C104 1.45(3) . ? C103 H103 0.9301 . ? C104 C105 1.29(3) . ? C104 H104 0.9300 . ? C105 C106 1.44(2) . ? C105 H105 0.9299 . ? C106 H106 0.9300 . ? C111 C116 1.40(2) . ? C111 C112 1.40(2) . ? C112 C113 1.45(3) . ? C112 H112 0.9299 . ? C113 C114 1.43(3) . ? C113 H113 0.9301 . ? C114 C115 1.35(3) . ? C114 H114 0.9300 . ? C115 C116 1.36(3) . ? C115 H115 0.9302 . ? C116 H116 0.9301 . ? C121 C122 1.35(2) . ? C121 C126 1.42(2) . ? C122 C123 1.40(3) . ? C122 H122 0.9301 . ? C123 C124 1.33(3) . ? C123 H123 0.9301 . ? C124 C125 1.35(3) . ? C124 H124 0.9300 . ? C125 C126 1.38(3) . ? C125 H125 0.9300 . ? C126 H126 0.9300 . ? C132 C133 1.42(3) . ? C133 C134 1.48(5) . ? C133 H133 0.9300 . ? C134 C135 1.21(9) . ? C134 H134 0.9302 . ? C135 C136 1.26(6) . ? C135 H135 0.9300 . ? C136 H136 0.9300 . ? _cod_database_code 4300842