#------------------------------------------------------------------------------
#$Date: 2019-03-05 10:52:05 +0200 (Tue, 05 Mar 2019) $
#$Revision: 213973 $
#$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_paper_doi               10.1039/b203466b
_journal_volume                  26
_journal_year                    2002
_chemical_formula_sum            'C70 H59 Cu2 O2 P3 Se2'
_chemical_formula_weight         1310.08
_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)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.931
_diffrn_measured_fraction_theta_max 0.931
_diffrn_measurement_method       'ω 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+0.001xFc²λ³/sin(2θ)]^-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/[σ²(Fo²)+(0.0074P)²+5.3655P] where P=(Fo²+2Fc²)/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)
_cod_data_source_file            b203466b.txt
_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_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) . ?
