#------------------------------------------------------------------------------ #$Date: 2015-01-07 18:25:02 +0200 (Wed, 07 Jan 2015) $ #$Revision: 129439 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/05/08/7050886.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_7050886 loop_ _publ_author_name 'Lu, Zheng' 'Huang, Wei' 'Vittal, Jagadese J.' _publ_section_title ; Synthesis, structural characterization, photoluminescence and thermal properties of [(Ph3P)2Cu(??-SeC{O}R)2Cu(PPh3)]Electronic supplementary information (ESI) available: XRPD patterns and SEM images of the residues from pyrolysis of 1???6. See http://www.rsc.org/suppdata/nj/b2/b203466b/ ; _journal_issue 9 _journal_name_full 'New Journal of Chemistry' _journal_page_first 1122 _journal_volume 26 _journal_year 2002 _chemical_formula_sum 'C70 H59 Cu2 O2 P3 Se2' _chemical_formula_weight 1310.08 _chemical_name_systematic ; ? ; _space_group_IT_number 2 _symmetry_cell_setting triclinic _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _audit_creation_method SHELXL-97 _cell_angle_alpha 90.883(1) _cell_angle_beta 101.145(1) _cell_angle_gamma 99.031(1) _cell_formula_units_Z 2 _cell_length_a 10.8966(1) _cell_length_b 12.9988(2) _cell_length_c 22.3564(3) _cell_measurement_reflns_used 8192 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 25.0 _cell_measurement_theta_min 2.06 _cell_volume 3064.97(7) _computing_cell_refinement 'Bruker AXS, SAINT' _computing_data_collection 'Bruker AXS, SMART' _computing_data_reduction 'Bruker AXS, SAINT' _computing_molecular_graphics 'Bruker AXS, SHELXTL' _computing_publication_material 'Bruker AXS, SHELXTL' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _database_code_CSD 171911 _diffrn_ambient_temperature 293(2) _diffrn_measured_fraction_theta_full 0.931 _diffrn_measured_fraction_theta_max 0.931 _diffrn_measurement_method '\w scans' _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0272 _diffrn_reflns_av_sigmaI/netI 0.0557 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_l_max 26 _diffrn_reflns_limit_l_min -17 _diffrn_reflns_number 15098 _diffrn_reflns_theta_full 25.00 _diffrn_reflns_theta_max 25.00 _diffrn_reflns_theta_min 1.59 _exptl_absorpt_coefficient_mu 2.004 _exptl_absorpt_correction_T_max 0.7459 _exptl_absorpt_correction_T_min 0.6046 _exptl_absorpt_correction_type empirical _exptl_absorpt_process_details 'sadabs (Sheldrick, 1996)' _exptl_crystal_colour 'brownish yellow' _exptl_crystal_density_diffrn 1.420 _exptl_crystal_density_meas ? _exptl_crystal_density_method . _exptl_crystal_description 'thick rod' _exptl_crystal_F_000 1332 _exptl_crystal_size_max 0.24 _exptl_crystal_size_mid 0.22 _exptl_crystal_size_min 0.18 _refine_diff_density_max 0.336 _refine_diff_density_min -0.318 _refine_diff_density_rms 0.072 _refine_ls_extinction_coef 0.00024(9) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_extinction_method SHELXL _refine_ls_goodness_of_fit_ref 1.121 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 713 _refine_ls_number_reflns 10055 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.121 _refine_ls_R_factor_all 0.0890 _refine_ls_R_factor_gt 0.0560 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0074P)^2^+5.3655P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0872 _refine_ls_wR_factor_ref 0.0988 _reflns_number_gt 7310 _reflns_number_total 10055 _reflns_threshold_expression >2sigma(I) _[local]_cod_data_source_file b203466b.txt _[local]_cod_data_source_block compound_2 _cod_database_code 7050886 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' 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 0.33767(5) 0.29749(5) 0.26035(3) 0.03913(16) Uani 1 1 d . . . Cu2 Cu 0.16326(6) 0.13031(5) 0.23287(3) 0.04625(18) Uani 1 1 d . . . Se1 Se 0.10070(5) 0.29986(4) 0.23600(2) 0.04425(15) Uani 1 1 d . . . Se2 Se 0.38672(5) 0.11565(4) 0.25570(2) 0.04713(15) Uani 1 1 d . . . O1 O 0.0665(4) 0.2310(3) 0.11620(18) 0.0726(12) Uani 1 1 d . . . O2 O 0.3265(4) 0.0799(3) 0.36936(19) 0.0704(12) Uani 1 1 d . . . C1 C 0.0441(5) 0.2979(4) 0.1488(2) 0.0482(13) Uani 1 1 d . . . C2 C -0.0260(4) 0.3812(4) 0.1231(2) 0.0418(12) Uani 1 1 d . . . C3 C -0.0606(5) 0.3839(5) 0.0600(3) 0.0605(16) Uani 1 1 d . . . H3 H -0.0387 0.3345 0.0352 0.073 Uiso 1 1 calc R . . C4 C -0.1271(6) 0.4590(6) 0.0337(3) 0.077(2) Uani 1 1 d . . . H4 H -0.1490 0.4593 -0.0086 0.093 Uiso 1 1 calc R . . C5 C -0.1618(6) 0.5332(5) 0.0682(3) 0.0673(18) Uani 1 1 d . . . C6 C -0.1272(5) 0.5314(4) 0.1298(3) 0.0613(16) Uani 1 1 d . . . H6 H -0.1479 0.5823 0.1540 0.074 Uiso 1 1 calc R . . C7 C -0.0619(5) 0.4561(4) 0.1577(2) 0.0515(14) Uani 1 1 d . . . H7 H -0.0420 0.4559 0.2001 0.062 Uiso 1 1 calc R . . C8 C -0.2361(7) 0.6151(6) 0.0374(4) 0.105(3) Uani 1 1 d . . . H8A H -0.2508 0.6037 -0.0061 0.157 Uiso 1 1 calc R . . H8B H -0.1883 0.6834 0.0488 0.157 Uiso 1 1 calc R . . H8C H -0.3159 0.6095 0.0503 0.157 Uiso 1 1 calc R . . C9 C 0.4056(5) 0.0742(4) 0.3392(2) 0.0492(13) Uani 1 1 d . . . C10 C 0.5242(5) 0.0318(4) 0.3639(2) 0.0528(14) Uani 1 1 d . . . C11 C 0.6255(5) 0.0370(4) 0.3346(3) 0.0638(16) Uani 1 1 d . . . H11 H 0.6197 0.0659 0.2965 0.077 Uiso 1 1 calc R . . C12 C 0.7343(6) 0.0005(5) 0.3601(3) 0.079(2) Uani 1 1 d . . . H12 H 0.8005 0.0043 0.3390 0.095 Uiso 1 1 calc R . . C13 C 0.7465(7) -0.0414(5) 0.4165(4) 0.082(2) Uani 1 1 d . . . C14 C 0.6462(8) -0.0478(5) 0.4461(3) 0.087(2) Uani 1 1 d . . . H14 H 0.6528 -0.0769 0.4841 0.104 Uiso 1 1 calc R . . C15 C 0.5359(7) -0.0121(4) 0.4205(3) 0.0693(17) Uani 1 1 d . . . H15 H 0.4692 -0.0174 0.4413 0.083 Uiso 1 1 calc R . . C16 C 0.8673(8) -0.0834(6) 0.4439(4) 0.140(4) Uani 1 1 d . . . H16A H 0.9265 -0.0713 0.4171 0.209 Uiso 1 1 calc R . . H16B H 0.8471 -0.1569 0.4491 0.209 Uiso 1 1 calc R . . H16C H 0.9042 -0.0484 0.4829 0.209 Uiso 1 1 calc R . . P1 P 0.38598(12) 0.37219(10) 0.35721(6) 0.0383(3) Uani 1 1 d . . . P2 P 0.45708(12) 0.36979(10) 0.19357(6) 0.0397(3) Uani 1 1 d . . . P3 P 0.03731(13) -0.02169(11) 0.20103(6) 0.0464(3) Uani 1 1 d . . . C1A C 0.4489(5) 0.5106(4) 0.3562(2) 0.0415(12) Uani 1 1 d . . . C2A C 0.5627(5) 0.5585(4) 0.3922(2) 0.0582(15) Uani 1 1 d . . . H2A H 0.6084 0.5210 0.4211 0.070 Uiso 1 1 calc R . . C3A C 0.6080(6) 0.6628(5) 0.3848(3) 0.0701(18) Uani 1 1 d . . . H3A H 0.6848 0.6944 0.4086 0.084 Uiso 1 1 calc R . . C4A C 0.5416(7) 0.7192(5) 0.3434(3) 0.076(2) Uani 1 1 d . . . H4A H 0.5731 0.7887 0.3386 0.092 Uiso 1 1 calc R . . C5A C 0.4282(7) 0.6732(5) 0.3089(3) 0.0736(19) Uani 1 1 d . . . H5A H 0.3816 0.7119 0.2811 0.088 Uiso 1 1 calc R . . C6A C 0.3821(6) 0.5693(4) 0.3149(3) 0.0584(15) Uani 1 1 d . . . H6A H 0.3052 0.5387 0.2909 0.070 Uiso 1 1 calc R . . C1B C 0.2571(4) 0.3700(4) 0.3989(2) 0.0413(12) Uani 1 1 d . . . C2B C 0.2459(5) 0.4532(4) 0.4353(2) 0.0563(15) Uani 1 1 d . . . H2B H 0.3023 0.5153 0.4371 0.068 Uiso 1 1 calc R . . C3B C 0.1518(6) 0.4451(6) 0.4691(3) 0.0741(19) Uani 1 1 d . . . H3B H 0.1460 0.5013 0.4940 0.089 Uiso 1 1 calc R . . C4B C 0.0671(6) 0.3550(6) 0.4661(3) 0.0742(19) Uani 1 1 d . . . H4B H 0.0039 0.3501 0.4890 0.089 Uiso 1 1 calc R . . C5B C 0.0749(5) 0.2719(5) 0.4294(3) 0.0640(16) Uani 1 1 d . . . H5B H 0.0163 0.2109 0.4269 0.077 Uiso 1 1 calc R . . C6B C 0.1710(5) 0.2791(4) 0.3961(2) 0.0507(14) Uani 1 1 d . . . H6B H 0.1774 0.2223 0.3717 0.061 Uiso 1 1 calc R . . C1C C 0.5079(4) 0.3224(4) 0.4116(2) 0.0392(12) Uani 1 1 d . . . C2C C 0.5008(5) 0.3033(4) 0.4714(2) 0.0534(14) Uani 1 1 d . . . H2C H 0.4299 0.3148 0.4863 0.064 Uiso 1 1 calc R . . C3C C 0.5995(6) 0.2669(5) 0.5094(3) 0.0644(17) Uani 1 1 d . . . H3C H 0.5948 0.2549 0.5498 0.077 Uiso 1 1 calc R . . C4C C 0.7040(6) 0.2486(5) 0.4878(3) 0.0662(17) Uani 1 1 d . . . H4C H 0.7695 0.2234 0.5134 0.079 Uiso 1 1 calc R . . C5C C 0.7114(5) 0.2675(5) 0.4288(3) 0.0626(16) Uani 1 1 d . . . H5C H 0.7826 0.2560 0.4142 0.075 Uiso 1 1 calc R . . C6C C 0.6135(5) 0.3036(4) 0.3904(2) 0.0532(14) Uani 1 1 d . . . H6C H 0.6188 0.3153 0.3500 0.064 Uiso 1 1 calc R . . C1D C 0.4682(5) 0.2923(4) 0.1262(2) 0.0428(12) Uani 1 1 d . . . C2D C 0.3658(5) 0.2192(4) 0.0994(2) 0.0520(14) Uani 1 1 d . . . H2D H 0.2945 0.2071 0.1170 0.062 Uiso 1 1 calc R . . C3D C 0.3682(6) 0.1637(4) 0.0466(3) 0.0628(16) Uani 1 1 d . . . H3D H 0.2982 0.1151 0.0287 0.075 Uiso 1 1 calc R . . C4D C 0.4738(6) 0.1798(5) 0.0202(3) 0.0702(18) Uani 1 1 d . . . H4D H 0.4753 0.1423 -0.0154 0.084 Uiso 1 1 calc R . . C5D C 0.5753(7) 0.2510(5) 0.0467(3) 0.081(2) Uani 1 1 d . . . H5D H 0.6470 0.2618 0.0294 0.097 Uiso 1 1 calc R . . C6D C 0.5734(6) 0.3072(5) 0.0989(3) 0.0664(17) Uani 1 1 d . . . H6D H 0.6437 0.3560 0.1163 0.080 Uiso 1 1 calc R . . C1E C 0.4213(5) 0.4914(4) 0.1598(2) 0.0443(12) Uani 1 1 d . . . C2E C 0.5037(6) 0.5553(5) 0.1317(3) 0.082(2) Uani 1 1 d . . . H2E H 0.5826 0.5378 0.1303 0.098 Uiso 1 1 calc R . . C3E C 0.4706(8) 0.6450(6) 0.1057(4) 0.108(3) Uani 1 1 d . . . H3E H 0.5266 0.6874 0.0864 0.129 Uiso 1 1 calc R . . C4E C 0.3554(8) 0.6713(5) 0.1084(3) 0.091(2) Uani 1 1 d . . . H4E H 0.3338 0.7327 0.0917 0.110 Uiso 1 1 calc R . . C5E C 0.2721(7) 0.6089(5) 0.1350(3) 0.0737(19) Uani 1 1 d . . . H5E H 0.1932 0.6268 0.1362 0.088 Uiso 1 1 calc R . . C6E C 0.3049(5) 0.5180(4) 0.1607(2) 0.0537(14) Uani 1 1 d . . . H6E H 0.2472 0.4747 0.1786 0.064 Uiso 1 1 calc R . . C1F C 0.6214(5) 0.4001(4) 0.2345(2) 0.0446(13) Uani 1 1 d . . . C2F C 0.6920(5) 0.3192(5) 0.2450(3) 0.0617(16) Uani 1 1 d . . . H2F H 0.6587 0.2535 0.2265 0.074 Uiso 1 1 calc R . . C3F C 0.8110(6) 0.3354(7) 0.2825(3) 0.079(2) Uani 1 1 d . . . H3F H 0.8572 0.2809 0.2894 0.095 Uiso 1 1 calc R . . C4F C 0.8600(6) 0.4322(8) 0.3093(3) 0.090(3) Uani 1 1 d . . . H4F H 0.9399 0.4432 0.3346 0.108 Uiso 1 1 calc R . . C5F C 0.7940(6) 0.5122(7) 0.2997(3) 0.085(2) Uani 1 1 d . . . H5F H 0.8290 0.5777 0.3180 0.102 Uiso 1 1 calc R . . C6F C 0.6731(5) 0.4971(5) 0.2623(3) 0.0631(16) Uani 1 1 d . . . H6F H 0.6277 0.5523 0.2561 0.076 Uiso 1 1 calc R . . C1G C 0.0717(5) -0.1270(4) 0.2510(3) 0.0523(14) Uani 1 1 d . . . C2G C 0.0998(6) -0.1032(5) 0.3126(3) 0.080(2) Uani 1 1 d . . . H2G H 0.1046 -0.0350 0.3270 0.096 Uiso 1 1 calc R . . C3G C 0.1211(8) -0.1808(7) 0.3534(3) 0.109(3) Uani 1 1 d . . . H3G H 0.1397 -0.1643 0.3951 0.131 Uiso 1 1 calc R . . C4G C 0.1150(7) -0.2815(7) 0.3328(4) 0.096(3) Uani 1 1 d . . . H4G H 0.1290 -0.3334 0.3603 0.116 Uiso 1 1 calc R . . C5G C 0.0882(7) -0.3050(5) 0.2717(4) 0.090(2) Uani 1 1 d . . . H5G H 0.0845 -0.3732 0.2574 0.108 Uiso 1 1 calc R . . C6G C 0.0668(6) -0.2288(5) 0.2312(3) 0.0700(18) Uani 1 1 d . . . H6G H 0.0486 -0.2460 0.1895 0.084 Uiso 1 1 calc R . . C1H C 0.0649(5) -0.0659(4) 0.1277(2) 0.0455(13) Uani 1 1 d . . . C2H C 0.1893(5) -0.0604(4) 0.1208(3) 0.0600(15) Uani 1 1 d . . . H2H H 0.2550 -0.0374 0.1537 0.072 Uiso 1 1 calc R . . C3H C 0.2174(6) -0.0888(4) 0.0657(3) 0.0637(16) Uani 1 1 d . . . H3H H 0.3014 -0.0850 0.0617 0.076 Uiso 1 1 calc R . . C4H C 0.1215(7) -0.1223(5) 0.0170(3) 0.0697(18) Uani 1 1 d . . . H4H H 0.1399 -0.1410 -0.0202 0.084 Uiso 1 1 calc R . . C5H C 0.0000(7) -0.1282(5) 0.0234(3) 0.081(2) Uani 1 1 d . . . H5H H -0.0647 -0.1512 -0.0099 0.097 Uiso 1 1 calc R . . C6H C -0.0314(6) -0.1005(5) 0.0785(3) 0.0692(18) Uani 1 1 d . . . H6H H -0.1158 -0.1055 0.0820 0.083 Uiso 1 1 calc R . . C1I C -0.1344(5) -0.0334(4) 0.1898(2) 0.0535(14) Uani 1 1 d . . . C2I C -0.2121(6) -0.1196(6) 0.2042(3) 0.084(2) Uani 1 1 d . . . H2I H -0.1762 -0.1758 0.2208 0.101 Uiso 1 1 calc R . . C3I C -0.3427(7) -0.1246(7) 0.1946(4) 0.104(3) Uani 1 1 d . . . H3I H -0.3934 -0.1832 0.2052 0.125 Uiso 1 1 calc R . . C4I C -0.3965(7) -0.0430(8) 0.1693(4) 0.100(3) Uani 1 1 d . . . H4I H -0.4840 -0.0463 0.1621 0.120 Uiso 1 1 calc R . . C5I C -0.3226(8) 0.0415(7) 0.1551(4) 0.104(3) Uani 1 1 d . . . H5I H -0.3598 0.0968 0.1381 0.124 Uiso 1 1 calc R . . C6I C -0.1911(6) 0.0488(5) 0.1650(3) 0.081(2) Uani 1 1 d . . . H6I H -0.1416 0.1086 0.1551 0.097 Uiso 1 1 calc 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 0.0407(4) 0.0444(4) 0.0315(3) -0.0008(3) 0.0057(3) 0.0063(3) Cu2 0.0482(4) 0.0465(4) 0.0412(4) -0.0027(3) 0.0019(3) 0.0081(3) Se1 0.0408(3) 0.0541(3) 0.0381(3) -0.0014(2) 0.0030(2) 0.0149(3) Se2 0.0503(3) 0.0486(3) 0.0431(3) 0.0002(3) 0.0034(3) 0.0174(3) O1 0.089(3) 0.084(3) 0.049(2) -0.016(2) -0.001(2) 0.045(2) O2 0.074(3) 0.081(3) 0.066(3) 0.008(2) 0.029(2) 0.022(2) C1 0.045(3) 0.053(3) 0.042(3) -0.005(3) 0.000(2) 0.008(3) C2 0.037(3) 0.047(3) 0.038(3) 0.004(2) 0.001(2) 0.003(2) C3 0.066(4) 0.067(4) 0.045(3) -0.003(3) 0.000(3) 0.015(3) C4 0.079(5) 0.096(5) 0.049(4) 0.018(4) -0.005(3) 0.012(4) C5 0.056(4) 0.071(4) 0.074(5) 0.030(4) 0.006(3) 0.013(3) C6 0.055(4) 0.056(4) 0.077(5) 0.011(3) 0.017(3) 0.017(3) C7 0.054(3) 0.053(3) 0.046(3) 0.008(3) 0.004(3) 0.011(3) C8 0.103(6) 0.105(6) 0.115(7) 0.057(5) 0.020(5) 0.040(5) C9 0.059(4) 0.039(3) 0.049(3) 0.001(3) 0.012(3) 0.005(3) C10 0.062(4) 0.047(3) 0.047(3) 0.002(3) 0.002(3) 0.013(3) C11 0.062(4) 0.066(4) 0.062(4) 0.009(3) 0.001(3) 0.022(3) C12 0.064(4) 0.076(5) 0.094(6) 0.005(4) -0.006(4) 0.024(4) C13 0.076(5) 0.062(4) 0.087(6) -0.009(4) -0.037(4) 0.016(4) C14 0.117(7) 0.064(4) 0.064(5) 0.017(4) -0.019(5) 0.014(5) C15 0.093(5) 0.059(4) 0.054(4) 0.006(3) 0.009(4) 0.015(4) C16 0.110(7) 0.112(7) 0.169(9) 0.015(6) -0.059(6) 0.040(5) P1 0.0368(7) 0.0458(8) 0.0311(7) -0.0027(6) 0.0043(6) 0.0065(6) P2 0.0417(7) 0.0438(8) 0.0344(7) 0.0055(6) 0.0085(6) 0.0079(6) P3 0.0464(8) 0.0466(8) 0.0436(8) -0.0022(7) 0.0033(6) 0.0068(7) C1A 0.048(3) 0.045(3) 0.032(3) -0.003(2) 0.008(2) 0.007(2) C2A 0.066(4) 0.061(4) 0.046(3) -0.004(3) 0.011(3) 0.003(3) C3A 0.076(4) 0.063(4) 0.064(4) -0.016(4) 0.021(4) -0.016(4) C4A 0.106(6) 0.054(4) 0.069(5) -0.006(4) 0.033(4) -0.005(4) C5A 0.100(5) 0.052(4) 0.070(5) 0.012(3) 0.014(4) 0.019(4) C6A 0.066(4) 0.051(4) 0.054(4) -0.001(3) 0.004(3) 0.006(3) C1B 0.036(3) 0.054(3) 0.033(3) -0.004(2) 0.001(2) 0.015(2) C2B 0.050(3) 0.063(4) 0.056(4) -0.012(3) 0.014(3) 0.010(3) C3B 0.062(4) 0.096(5) 0.069(4) -0.016(4) 0.020(4) 0.023(4) C4B 0.053(4) 0.112(6) 0.068(4) 0.010(4) 0.032(3) 0.021(4) C5B 0.050(4) 0.073(4) 0.070(4) 0.014(4) 0.015(3) 0.010(3) C6B 0.044(3) 0.060(4) 0.049(3) 0.003(3) 0.007(3) 0.012(3) C1C 0.041(3) 0.039(3) 0.033(3) -0.002(2) 0.002(2) 0.002(2) C2C 0.050(3) 0.075(4) 0.037(3) 0.007(3) 0.011(3) 0.011(3) C3C 0.064(4) 0.088(5) 0.038(3) 0.012(3) 0.003(3) 0.013(3) C4C 0.059(4) 0.078(4) 0.056(4) 0.012(3) -0.010(3) 0.017(3) C5C 0.048(3) 0.085(4) 0.056(4) 0.000(3) 0.006(3) 0.020(3) C6C 0.050(3) 0.073(4) 0.038(3) 0.005(3) 0.009(3) 0.015(3) C1D 0.056(3) 0.039(3) 0.035(3) 0.005(2) 0.012(2) 0.008(3) C2D 0.054(3) 0.060(4) 0.042(3) 0.002(3) 0.010(3) 0.010(3) C3D 0.078(4) 0.052(4) 0.052(4) 0.001(3) 0.000(3) 0.003(3) C4D 0.090(5) 0.075(5) 0.046(4) -0.010(3) 0.022(4) 0.009(4) C5D 0.086(5) 0.092(5) 0.067(5) -0.010(4) 0.042(4) -0.005(4) C6D 0.077(4) 0.071(4) 0.052(4) -0.005(3) 0.029(3) -0.007(3) C1E 0.050(3) 0.042(3) 0.040(3) 0.005(2) 0.005(2) 0.006(2) C2E 0.066(4) 0.073(4) 0.116(6) 0.046(4) 0.035(4) 0.020(4) C3E 0.112(7) 0.083(5) 0.143(8) 0.074(5) 0.053(6) 0.023(5) C4E 0.128(7) 0.064(5) 0.095(6) 0.038(4) 0.025(5) 0.043(5) C5E 0.081(5) 0.080(5) 0.068(4) 0.012(4) 0.014(4) 0.035(4) C6E 0.056(4) 0.056(3) 0.051(3) 0.014(3) 0.011(3) 0.014(3) C1F 0.038(3) 0.064(4) 0.035(3) 0.009(3) 0.015(2) 0.010(3) C2F 0.051(4) 0.084(4) 0.059(4) 0.019(3) 0.024(3) 0.020(3) C3F 0.045(4) 0.135(7) 0.070(5) 0.035(5) 0.027(3) 0.035(4) C4F 0.046(4) 0.163(8) 0.058(5) 0.010(5) 0.008(3) 0.009(5) C5F 0.058(4) 0.128(7) 0.062(4) -0.019(4) 0.016(4) -0.009(4) C6F 0.051(4) 0.079(4) 0.056(4) -0.009(3) 0.009(3) 0.005(3) C1G 0.045(3) 0.053(3) 0.053(4) 0.004(3) 0.000(3) 0.000(3) C2G 0.103(5) 0.074(5) 0.056(4) 0.006(4) -0.004(4) 0.016(4) C3G 0.153(8) 0.115(7) 0.053(5) 0.023(5) -0.005(5) 0.032(6) C4G 0.106(6) 0.092(6) 0.091(6) 0.046(5) 0.012(5) 0.020(5) C5G 0.104(6) 0.061(4) 0.100(6) 0.011(4) 0.005(5) 0.017(4) C6G 0.089(5) 0.057(4) 0.058(4) 0.006(3) 0.002(3) 0.010(3) C1H 0.055(3) 0.040(3) 0.040(3) -0.007(2) 0.006(3) 0.008(3) C2H 0.059(4) 0.061(4) 0.057(4) -0.013(3) 0.007(3) 0.008(3) C3H 0.062(4) 0.054(4) 0.078(5) -0.002(3) 0.020(4) 0.010(3) C4H 0.089(5) 0.069(4) 0.055(4) -0.004(3) 0.016(4) 0.023(4) C5H 0.084(5) 0.106(6) 0.047(4) -0.020(4) -0.006(3) 0.022(4) C6H 0.056(4) 0.090(5) 0.057(4) -0.012(4) 0.004(3) 0.009(3) C1I 0.051(3) 0.061(4) 0.045(3) -0.010(3) 0.005(3) 0.006(3) C2I 0.057(4) 0.099(5) 0.090(5) 0.015(4) 0.010(4) 0.000(4) C3I 0.063(5) 0.139(8) 0.106(7) 0.019(6) 0.024(5) -0.005(5) C4I 0.052(5) 0.143(8) 0.097(6) -0.043(6) 0.000(4) 0.015(5) C5I 0.075(6) 0.102(6) 0.123(7) -0.025(6) -0.024(5) 0.039(5) C6I 0.063(4) 0.077(5) 0.093(5) -0.004(4) -0.012(4) 0.018(4) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag P2 Cu1 P1 116.25(5) . . ? P2 Cu1 Se2 98.42(4) . . ? P1 Cu1 Se2 113.14(4) . . ? P2 Cu1 Se1 118.24(4) . . ? P1 Cu1 Se1 99.64(4) . . ? Se2 Cu1 Se1 111.86(3) . . ? P2 Cu1 Cu2 123.41(4) . . ? P1 Cu1 Cu2 120.22(4) . . ? Se2 Cu1 Cu2 56.31(2) . . ? Se1 Cu1 Cu2 55.55(2) . . ? P3 Cu2 Se1 127.04(5) . . ? P3 Cu2 Se2 113.06(5) . . ? Se1 Cu2 Se2 119.58(3) . . ? P3 Cu2 Cu1 170.47(5) . . ? Se1 Cu2 Cu1 60.29(2) . . ? Se2 Cu2 Cu1 59.30(2) . . ? C1 Se1 Cu2 93.17(16) . . ? C1 Se1 Cu1 109.23(16) . . ? Cu2 Se1 Cu1 64.16(2) . . ? C9 Se2 Cu2 100.79(17) . . ? C9 Se2 Cu1 104.20(16) . . ? Cu2 Se2 Cu1 64.39(2) . . ? O1 C1 C2 121.2(5) . . ? O1 C1 Se1 120.7(4) . . ? C2 C1 Se1 118.1(4) . . ? C7 C2 C3 117.2(5) . . ? C7 C2 C1 124.4(5) . . ? C3 C2 C1 118.4(5) . . ? C4 C3 C2 120.7(6) . . ? C5 C4 C3 121.8(6) . . ? C6 C5 C4 117.7(6) . . ? C6 C5 C8 122.0(7) . . ? C4 C5 C8 120.3(6) . . ? C5 C6 C7 122.0(6) . . ? C2 C7 C6 120.6(5) . . ? O2 C9 C10 121.6(5) . . ? O2 C9 Se2 122.7(4) . . ? C10 C9 Se2 115.7(4) . . ? C11 C10 C15 117.7(5) . . ? C11 C10 C9 123.8(5) . . ? C15 C10 C9 118.5(6) . . ? C12 C11 C10 121.7(6) . . ? C11 C12 C13 120.6(7) . . ? C12 C13 C14 118.4(6) . . ? C12 C13 C16 120.0(8) . . ? C14 C13 C16 121.5(8) . . ? C13 C14 C15 121.4(7) . . ? C14 C15 C10 120.2(7) . . ? C1A P1 C1C 103.5(2) . . ? C1A P1 C1B 103.7(2) . . ? C1C P1 C1B 103.0(2) . . ? C1A P1 Cu1 110.51(16) . . ? C1C P1 Cu1 116.71(16) . . ? C1B P1 Cu1 117.77(16) . . ? C1F P2 C1E 105.2(2) . . ? C1F P2 C1D 103.1(2) . . ? C1E P2 C1D 101.5(2) . . ? C1F P2 Cu1 107.77(16) . . ? C1E P2 Cu1 118.11(18) . . ? C1D P2 Cu1 119.48(17) . . ? C1G P3 C1I 103.0(3) . . ? C1G P3 C1H 104.1(3) . . ? C1I P3 C1H 104.1(2) . . ? C1G P3 Cu2 112.84(17) . . ? C1I P3 Cu2 120.97(19) . . ? C1H P3 Cu2 110.16(17) . . ? C6A C1A C2A 118.5(5) . . ? C6A C1A P1 117.6(4) . . ? C2A C1A P1 123.9(4) . . ? C1A C2A C3A 119.8(6) . . ? C4A C3A C2A 120.9(6) . . ? C3A C4A C5A 119.5(6) . . ? C4A C5A C6A 120.5(6) . . ? C1A C6A C5A 120.8(6) . . ? C2B C1B C6B 118.8(5) . . ? C2B C1B P1 122.8(4) . . ? C6B C1B P1 118.3(4) . . ? C3B C2B C1B 120.5(6) . . ? C4B C3B C2B 120.3(6) . . ? C3B C4B C5B 120.3(6) . . ? C4B C5B C6B 119.6(6) . . ? C1B C6B C5B 120.4(5) . . ? C2C C1C C6C 118.9(5) . . ? C2C C1C P1 124.4(4) . . ? C6C C1C P1 116.7(4) . . ? C1C C2C C3C 120.0(5) . . ? C4C C3C C2C 120.6(5) . . ? C5C C4C C3C 119.6(5) . . ? C4C C5C C6C 120.4(5) . . ? C1C C6C C5C 120.6(5) . . ? C2D C1D C6D 118.0(5) . . ? C2D C1D P2 119.0(4) . . ? C6D C1D P2 122.9(4) . . ? C1D C2D C3D 120.5(5) . . ? C2D C3D C4D 120.5(6) . . ? C5D C4D C3D 119.2(6) . . ? C4D C5D C6D 120.7(6) . . ? C5D C6D C1D 121.0(6) . . ? C6E C1E C2E 118.6(5) . . ? C6E C1E P2 118.1(4) . . ? C2E C1E P2 123.2(4) . . ? C1E C2E C3E 120.8(6) . . ? C4E C3E C2E 119.7(7) . . ? C5E C4E C3E 120.6(6) . . ? C4E C5E C6E 119.7(6) . . ? C1E C6E C5E 120.6(6) . . ? C6F C1F C2F 118.5(5) . . ? C6F C1F P2 122.3(4) . . ? C2F C1F P2 118.7(4) . . ? C3F C2F C1F 120.9(6) . . ? C4F C3F C2F 119.5(7) . . ? C5F C4F C3F 120.9(7) . . ? C4F C5F C6F 120.4(7) . . ? C1F C6F C5F 119.8(6) . . ? C2G C1G C6G 118.5(6) . . ? C2G C1G P3 117.1(5) . . ? C6G C1G P3 124.4(5) . . ? C1G C2G C3G 120.1(7) . . ? C4G C3G C2G 120.6(7) . . ? C5G C4G C3G 119.3(7) . . ? C4G C5G C6G 120.4(7) . . ? C5G C6G C1G 121.2(6) . . ? C6H C1H C2H 118.8(5) . . ? C6H C1H P3 123.4(4) . . ? C2H C1H P3 117.8(4) . . ? C3H C2H C1H 120.9(5) . . ? C4H C3H C2H 119.9(6) . . ? C5H C4H C3H 119.6(6) . . ? C4H C5H C6H 121.9(6) . . ? C1H C6H C5H 118.9(6) . . ? C2I C1I C6I 117.7(6) . . ? C2I C1I P3 123.8(5) . . ? C6I C1I P3 118.5(5) . . ? C1I C2I C3I 121.5(7) . . ? C4I C3I C2I 119.7(8) . . ? C5I C4I C3I 119.7(7) . . ? C4I C5I C6I 121.6(8) . . ? C1I C6I C5I 119.8(7) . . ? 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 P2 2.2837(14) . ? Cu1 P1 2.2898(14) . ? Cu1 Se2 2.5088(8) . ? Cu1 Se1 2.5390(8) . ? Cu1 Cu2 2.6311(8) . ? Cu2 P3 2.2410(15) . ? Cu2 Se1 2.4108(8) . ? Cu2 Se2 2.4277(8) . ? Se1 C1 1.925(5) . ? Se2 C9 1.932(5) . ? O1 C1 1.211(6) . ? O2 C9 1.203(6) . ? C1 C2 1.481(7) . ? C2 C7 1.383(7) . ? C2 C3 1.391(7) . ? C3 C4 1.378(8) . ? C4 C5 1.368(9) . ? C5 C6 1.357(8) . ? C5 C8 1.530(8) . ? C6 C7 1.386(7) . ? C9 C10 1.496(7) . ? C10 C11 1.382(8) . ? C10 C15 1.389(7) . ? C11 C12 1.371(8) . ? C12 C13 1.373(9) . ? C13 C14 1.375(10) . ? C13 C16 1.526(9) . ? C14 C15 1.380(9) . ? P1 C1A 1.824(5) . ? P1 C1C 1.825(5) . ? P1 C1B 1.827(5) . ? P2 C1F 1.826(5) . ? P2 C1E 1.827(5) . ? P2 C1D 1.833(5) . ? P3 C1G 1.820(5) . ? P3 C1I 1.821(6) . ? P3 C1H 1.823(5) . ? C1A C6A 1.379(7) . ? C1A C2A 1.388(7) . ? C2A C3A 1.393(8) . ? C3A C4A 1.359(9) . ? C4A C5A 1.366(8) . ? C5A C6A 1.382(7) . ? C1B C2B 1.379(7) . ? C1B C6B 1.381(7) . ? C2B C3B 1.378(8) . ? C3B C4B 1.364(8) . ? C4B C5B 1.369(8) . ? C5B C6B 1.391(7) . ? C1C C2C 1.378(7) . ? C1C C6C 1.379(7) . ? C2C C3C 1.385(7) . ? C3C C4C 1.371(8) . ? C4C C5C 1.362(8) . ? C5C C6C 1.382(7) . ? C1D C2D 1.378(7) . ? C1D C6D 1.388(7) . ? C2D C3D 1.380(7) . ? C3D C4D 1.381(8) . ? C4D C5D 1.356(8) . ? C5D C6D 1.372(8) . ? C1E C6E 1.370(7) . ? C1E C2E 1.374(7) . ? C2E C3E 1.378(8) . ? C3E C4E 1.364(10) . ? C4E C5E 1.353(9) . ? C5E C6E 1.388(7) . ? C1F C6F 1.382(7) . ? C1F C2F 1.394(7) . ? C2F C3F 1.385(8) . ? C3F C4F 1.368(10) . ? C4F C5F 1.352(10) . ? C5F C6F 1.400(8) . ? C1G C2G 1.370(8) . ? C1G C6G 1.379(8) . ? C2G C3G 1.386(9) . ? C3G C4G 1.369(10) . ? C4G C5G 1.359(10) . ? C5G C6G 1.369(8) . ? C1H C6H 1.379(7) . ? C1H C2H 1.385(7) . ? C2H C3H 1.385(8) . ? C3H C4H 1.366(8) . ? C4H C5H 1.349(8) . ? C5H C6H 1.398(8) . ? C1I C2I 1.377(8) . ? C1I C6I 1.387(8) . ? C2I C3I 1.389(9) . ? C3I C4I 1.369(11) . ? C4I C5I 1.337(10) . ? C5I C6I 1.395(9) . ? _journal_paper_doi 10.1039/b203466b