#------------------------------------------------------------------------------
#$Date: 2019-03-05 10:52:05 +0200 (Tue, 05 Mar 2019) $
#$Revision: 213973 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/08/7050887.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_7050887
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            'C58 H51 Cu2 O2 P3 Se2'
_chemical_formula_weight         1157.90
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 111.690(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.4676(2)
_cell_length_b                   14.5399(1)
_cell_length_c                   20.0449(2)
_cell_measurement_reflns_used    8192
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      2.06
_cell_volume                     5272.12(9)
_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 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker AXS APEX CCD diffractometer'
_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  0.0260
_diffrn_reflns_av_sigmaI/netI    0.0269
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            26569
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.06
_exptl_absorpt_coefficient_mu    2.320
_exptl_absorpt_correction_T_max  0.7095
_exptl_absorpt_correction_T_min  0.4436
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'sadabs (Sheldrick, 1996)'
_exptl_crystal_colour            'brownish yellow'
_exptl_crystal_density_diffrn    1.459
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       'hexagonal plates'
_exptl_crystal_F_000             2344
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.380
_refine_diff_density_min         -0.265
_refine_diff_density_rms         0.048
_refine_ls_extinction_coef       0.00038(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.988
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     607
_refine_ls_number_reflns         9260
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.988
_refine_ls_R_factor_all          0.0416
_refine_ls_R_factor_gt           0.0288
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0374P)²+3.6327P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0695
_refine_ls_wR_factor_ref         0.0769
_reflns_number_gt                7666
_reflns_number_total             9260
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b203466b.txt
_cod_data_source_block           compound_6
_cod_original_cell_volume        5272.12(8)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7050887
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
Se1 Se 0.337768(16) 0.392347(19) 0.323658(14) 0.04287(8) Uani 1 1 d . . .
Se2 Se 0.206159(16) 0.41021(2) 0.107937(14) 0.04442(9) Uani 1 1 d . . .
Cu1 Cu 0.234679(18) 0.48298(2) 0.230224(17) 0.03824(9) Uani 1 1 d . . .
Cu2 Cu 0.284859(18) 0.31692(2) 0.207734(17) 0.04155(9) Uani 1 1 d . . .
C1 C 0.43212(18) 0.4278(2) 0.32079(18) 0.0559(8) Uani 1 1 d . . .
O1 O 0.44868(15) 0.4157(2) 0.26944(16) 0.0951(9) Uani 1 1 d . . .
C2 C 0.4844(2) 0.4701(3) 0.3888(2) 0.0917(14) Uani 1 1 d . . .
H2A H 0.4830 0.4360 0.4293 0.137 Uiso 1 1 calc R . .
H2B H 0.4701 0.5327 0.3920 0.137 Uiso 1 1 calc R . .
H2C H 0.5337 0.4689 0.3887 0.137 Uiso 1 1 calc R . .
C3 C 0.27424(17) 0.4614(2) 0.06628(15) 0.0534(8) Uani 1 1 d . . .
O2 O 0.25564(15) 0.5256(2) 0.02586(16) 0.1005(10) Uani 1 1 d . . .
C4 C 0.3478(2) 0.4170(3) 0.0854(2) 0.0730(10) Uani 1 1 d . . .
H4A H 0.3419 0.3577 0.0629 0.109 Uiso 1 1 calc R . .
H4B H 0.3700 0.4099 0.1366 0.109 Uiso 1 1 calc R . .
H4C H 0.3789 0.4547 0.0691 0.109 Uiso 1 1 calc R . .
P1 P 0.14007(4) 0.43858(5) 0.26569(4) 0.04018(17) Uani 1 1 d . . .
P2 P 0.24813(4) 0.63785(5) 0.22382(4) 0.03742(16) Uani 1 1 d . . .
P3 P 0.30888(4) 0.16917(5) 0.19288(4) 0.03908(16) Uani 1 1 d . . .
C1A C 0.04674(16) 0.4323(2) 0.19792(17) 0.0512(7) Uani 1 1 d . . .
C2A C 0.02970(17) 0.4771(2) 0.13314(16) 0.0509(7) Uani 1 1 d . . .
H2A1 H 0.0662 0.5093 0.1234 0.061 Uiso 1 1 calc R . .
C3A C -0.0421(2) 0.4745(3) 0.08222(19) 0.0684(10) Uani 1 1 d . . .
H3A H -0.0535 0.5062 0.0392 0.082 Uiso 1 1 calc R . .
C4A C -0.0959(2) 0.4257(3) 0.0950(2) 0.0789(12) Uani 1 1 d . . .
H4A1 H -0.1435 0.4234 0.0605 0.095 Uiso 1 1 calc R . .
C5A C -0.0795(2) 0.3803(3) 0.1584(3) 0.1029(16) Uani 1 1 d . . .
H5A H -0.1160 0.3466 0.1670 0.123 Uiso 1 1 calc R . .
C6A C -0.00908(19) 0.3837(3) 0.2100(3) 0.0961(16) Uani 1 1 d . . .
H6A H 0.0011 0.3533 0.2534 0.115 Uiso 1 1 calc R . .
C1B C 0.15182(14) 0.32303(19) 0.30592(15) 0.0427(6) Uani 1 1 d . . .
C2B C 0.16810(18) 0.3056(2) 0.37804(17) 0.0582(8) Uani 1 1 d . . .
H2B1 H 0.1718 0.3546 0.4091 0.070 Uiso 1 1 calc R . .
C3B C 0.1790(2) 0.2171(3) 0.4049(2) 0.0793(11) Uani 1 1 d . . .
H3B H 0.1908 0.2070 0.4537 0.095 Uiso 1 1 calc R . .
C4B C 0.1724(2) 0.1443(3) 0.3598(3) 0.0867(13) Uani 1 1 d . . .
H4B1 H 0.1795 0.0847 0.3780 0.104 Uiso 1 1 calc R . .
C5B C 0.1552(2) 0.1592(3) 0.2879(3) 0.0822(12) Uani 1 1 d . . .
H5B H 0.1498 0.1095 0.2572 0.099 Uiso 1 1 calc R . .
C6B C 0.14591(19) 0.2486(2) 0.2608(2) 0.0625(9) Uani 1 1 d . . .
H6B H 0.1357 0.2584 0.2122 0.075 Uiso 1 1 calc R . .
C1C C 0.13120(19) 0.5144(2) 0.33539(18) 0.0536(8) Uani 1 1 d . . .
C2C C 0.1936(2) 0.5333(3) 0.3942(2) 0.0779(11) Uani 1 1 d . . .
H2C1 H 0.2380 0.5052 0.3988 0.093 Uiso 1 1 calc R . .
C3C C 0.1915(3) 0.5935(4) 0.4469(3) 0.1147(18) Uani 1 1 d . . .
H3C H 0.2342 0.6050 0.4867 0.138 Uiso 1 1 calc R . .
C4C C 0.1280(5) 0.6354(4) 0.4408(4) 0.131(2) Uani 1 1 d . . .
H4C1 H 0.1267 0.6755 0.4765 0.158 Uiso 1 1 calc R . .
C5C C 0.0649(4) 0.6193(4) 0.3820(4) 0.124(2) Uani 1 1 d . . .
H5C H 0.0214 0.6495 0.3777 0.148 Uiso 1 1 calc R . .
C6C C 0.0654(2) 0.5586(3) 0.3288(2) 0.0846(12) Uani 1 1 d . . .
H6C H 0.0224 0.5475 0.2892 0.102 Uiso 1 1 calc R . .
C1D C 0.31187(15) 0.68192(18) 0.18341(14) 0.0395(6) Uani 1 1 d . . .
C2D C 0.36910(16) 0.6268(2) 0.18350(16) 0.0497(7) Uani 1 1 d . . .
H2D H 0.3721 0.5667 0.2003 0.060 Uiso 1 1 calc R . .
C3D C 0.42266(17) 0.6590(3) 0.15888(18) 0.0623(9) Uani 1 1 d . . .
H3D H 0.4612 0.6208 0.1595 0.075 Uiso 1 1 calc R . .
C4D C 0.41856(18) 0.7472(3) 0.13365(18) 0.0633(9) Uani 1 1 d . . .
H4D H 0.4545 0.7689 0.1174 0.076 Uiso 1 1 calc R . .
C5D C 0.3617(2) 0.8033(2) 0.1324(2) 0.0707(10) Uani 1 1 d . . .
H5D H 0.3591 0.8632 0.1153 0.085 Uiso 1 1 calc R . .
C6D C 0.3081(2) 0.7712(2) 0.1565(2) 0.0628(9) Uani 1 1 d . . .
H6D H 0.2691 0.8094 0.1547 0.075 Uiso 1 1 calc R . .
C1E C 0.15694(15) 0.68215(17) 0.16799(15) 0.0409(6) Uani 1 1 d . . .
C2E C 0.13422(17) 0.6822(2) 0.09337(16) 0.0507(7) Uani 1 1 d . . .
H2E H 0.1683 0.6698 0.0720 0.061 Uiso 1 1 calc R . .
C3E C 0.06135(19) 0.7007(2) 0.05087(18) 0.0620(9) Uani 1 1 d . . .
H3E H 0.0469 0.7009 0.0012 0.074 Uiso 1 1 calc R . .
C4E C 0.0103(2) 0.7187(2) 0.0815(2) 0.0670(9) Uani 1 1 d . . .
H4E H -0.0385 0.7314 0.0527 0.080 Uiso 1 1 calc R . .
C5E C 0.03175(18) 0.7179(2) 0.1553(2) 0.0650(9) Uani 1 1 d . . .
H5E H -0.0029 0.7296 0.1761 0.078 Uiso 1 1 calc R . .
C6E C 0.10448(17) 0.6998(2) 0.19860(17) 0.0509(7) Uani 1 1 d . . .
H6E H 0.1184 0.6993 0.2483 0.061 Uiso 1 1 calc R . .
C1F C 0.27668(15) 0.70590(18) 0.30686(15) 0.0419(6) Uani 1 1 d . . .
C2F C 0.32363(18) 0.6651(2) 0.36957(16) 0.0586(8) Uani 1 1 d . . .
H2F H 0.3381 0.6043 0.3687 0.070 Uiso 1 1 calc R . .
C3F C 0.3495(2) 0.7139(3) 0.43384(19) 0.0756(11) Uani 1 1 d . . .
H3F H 0.3819 0.6859 0.4752 0.091 Uiso 1 1 calc R . .
C4F C 0.3276(2) 0.8027(3) 0.4365(2) 0.0762(11) Uani 1 1 d . . .
H4F H 0.3437 0.8345 0.4798 0.091 Uiso 1 1 calc R . .
C5F C 0.2818(2) 0.8447(3) 0.3749(2) 0.0708(10) Uani 1 1 d . . .
H5F H 0.2675 0.9054 0.3765 0.085 Uiso 1 1 calc R . .
C6F C 0.25668(19) 0.7974(2) 0.31025(18) 0.0583(8) Uani 1 1 d . . .
H6F H 0.2262 0.8270 0.2687 0.070 Uiso 1 1 calc R . .
C1G C 0.36328(15) 0.09930(19) 0.27032(14) 0.0417(6) Uani 1 1 d . . .
C2G C 0.40288(16) 0.0221(2) 0.26375(17) 0.0532(7) Uani 1 1 d . . .
H2G H 0.4043 0.0069 0.2192 0.064 Uiso 1 1 calc R . .
C3G C 0.44018(18) -0.0321(2) 0.3229(2) 0.0641(9) Uani 1 1 d . . .
H3G H 0.4662 -0.0837 0.3180 0.077 Uiso 1 1 calc R . .
C4G C 0.4385(2) -0.0094(3) 0.3884(2) 0.0763(11) Uani 1 1 d . . .
H4G H 0.4630 -0.0464 0.4280 0.092 Uiso 1 1 calc R . .
C5G C 0.4012(2) 0.0673(3) 0.39653(19) 0.0796(11) Uani 1 1 d . . .
H5G H 0.4011 0.0828 0.4415 0.096 Uiso 1 1 calc R . .
C6G C 0.36330(19) 0.1220(2) 0.33709(16) 0.0593(8) Uani 1 1 d . . .
H6G H 0.3380 0.1739 0.3425 0.071 Uiso 1 1 calc R . .
C1H C 0.22703(15) 0.09873(19) 0.14680(15) 0.0453(7) Uani 1 1 d . . .
C2H C 0.21765(17) 0.0094(2) 0.16664(18) 0.0575(8) Uani 1 1 d . . .
H2H H 0.2561 -0.0191 0.2032 0.069 Uiso 1 1 calc R . .
C3H C 0.15225(19) -0.0378(2) 0.1331(2) 0.0723(10) Uani 1 1 d . . .
H3H H 0.1467 -0.0970 0.1479 0.087 Uiso 1 1 calc R . .
C4H C 0.0954(2) 0.0027(3) 0.0781(2) 0.0872(13) Uani 1 1 d . . .
H4H H 0.0517 -0.0293 0.0548 0.105 Uiso 1 1 calc R . .
C5H C 0.1037(2) 0.0913(3) 0.0578(2) 0.0873(13) Uani 1 1 d . . .
H5H H 0.0654 0.1189 0.0205 0.105 Uiso 1 1 calc R . .
C6H C 0.16811(18) 0.1392(2) 0.09217(18) 0.0637(9) Uani 1 1 d . . .
H6H H 0.1723 0.1995 0.0787 0.076 Uiso 1 1 calc R . .
C1I C 0.36304(16) 0.16782(19) 0.13515(15) 0.0452(7) Uani 1 1 d . . .
C2I C 0.3346(2) 0.1432(3) 0.06375(17) 0.0738(11) Uani 1 1 d . . .
H2I H 0.2879 0.1166 0.0443 0.089 Uiso 1 1 calc R . .
C3I C 0.3754(3) 0.1579(4) 0.0206(2) 0.0998(16) Uani 1 1 d . . .
H3I H 0.3554 0.1417 -0.0276 0.120 Uiso 1 1 calc R . .
C4I C 0.4437(3) 0.1956(3) 0.0477(3) 0.0900(14) Uani 1 1 d . . .
H4I H 0.4701 0.2058 0.0180 0.108 Uiso 1 1 calc R . .
C5I C 0.4740(2) 0.2186(2) 0.1190(2) 0.0739(10) Uani 1 1 d . . .
H5I H 0.5216 0.2427 0.1381 0.089 Uiso 1 1 calc R . .
C6I C 0.43378(18) 0.2060(2) 0.16256(19) 0.0574(8) Uani 1 1 d . . .
H6I H 0.4541 0.2232 0.2106 0.069 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
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'
O O 0.0106 0.0060 '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'
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'
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
C1 Se1 Cu2 99.44(11) . . ?
C1 Se1 Cu1 109.87(9) . . ?
Cu2 Se1 Cu1 65.787(12) . . ?
C3 Se2 Cu2 104.06(9) . . ?
C3 Se2 Cu1 108.24(9) . . ?
Cu2 Se2 Cu1 65.897(12) . . ?
P2 Cu1 P1 114.67(3) . . ?
P2 Cu1 Se2 110.30(2) . . ?
P1 Cu1 Se2 105.52(2) . . ?
P2 Cu1 Se1 118.51(2) . . ?
P1 Cu1 Se1 97.52(2) . . ?
Se2 Cu1 Se1 109.044(14) . . ?
P2 Cu1 Cu2 144.86(2) . . ?
P1 Cu1 Cu2 100.42(2) . . ?
Se2 Cu1 Cu2 55.239(11) . . ?
Se1 Cu1 Cu2 54.963(11) . . ?
P3 Cu2 Se1 121.63(2) . . ?
P3 Cu2 Se2 121.59(2) . . ?
Se1 Cu2 Se2 116.769(16) . . ?
P3 Cu2 Cu1 169.65(3) . . ?
Se1 Cu2 Cu1 59.250(12) . . ?
Se2 Cu2 Cu1 58.864(12) . . ?
O1 C1 C2 122.2(4) . . ?
O1 C1 Se1 123.2(3) . . ?
C2 C1 Se1 114.6(3) . . ?
O2 C3 C4 122.2(3) . . ?
O2 C3 Se2 120.1(3) . . ?
C4 C3 Se2 117.7(2) . . ?
C1A P1 C1C 104.40(15) . . ?
C1A P1 C1B 102.04(13) . . ?
C1C P1 C1B 104.23(13) . . ?
C1A P1 Cu1 118.36(10) . . ?
C1C P1 Cu1 112.21(10) . . ?
C1B P1 Cu1 114.07(9) . . ?
C1D P2 C1E 105.62(12) . . ?
C1D P2 C1F 100.66(12) . . ?
C1E P2 C1F 105.35(12) . . ?
C1D P2 Cu1 118.83(9) . . ?
C1E P2 Cu1 106.07(9) . . ?
C1F P2 Cu1 118.97(9) . . ?
C1G P3 C1H 103.90(13) . . ?
C1G P3 C1I 104.02(13) . . ?
C1H P3 C1I 105.79(13) . . ?
C1G P3 Cu2 120.21(9) . . ?
C1H P3 Cu2 114.69(9) . . ?
C1I P3 Cu2 106.94(9) . . ?
C2A C1A C6A 118.2(3) . . ?
C2A C1A P1 120.3(2) . . ?
C6A C1A P1 121.5(3) . . ?
C1A C2A C3A 120.2(3) . . ?
C4A C3A C2A 120.6(3) . . ?
C5A C4A C3A 119.7(3) . . ?
C4A C5A C6A 120.5(4) . . ?
C5A C6A C1A 120.8(4) . . ?
C2B C1B C6B 118.1(3) . . ?
C2B C1B P1 124.6(2) . . ?
C6B C1B P1 117.3(2) . . ?
C3B C2B C1B 121.3(4) . . ?
C4B C3B C2B 120.1(4) . . ?
C3B C4B C5B 120.0(4) . . ?
C4B C5B C6B 120.2(4) . . ?
C1B C6B C5B 120.3(3) . . ?
C2C C1C C6C 118.7(3) . . ?
C2C C1C P1 118.1(3) . . ?
C6C C1C P1 123.0(3) . . ?
C1C C2C C3C 121.0(4) . . ?
C4C C3C C2C 120.2(5) . . ?
C3C C4C C5C 120.2(5) . . ?
C4C C5C C6C 120.8(5) . . ?
C5C C6C C1C 119.1(5) . . ?
C2D C1D C6D 118.0(3) . . ?
C2D C1D P2 118.5(2) . . ?
C6D C1D P2 123.3(2) . . ?
C1D C2D C3D 121.2(3) . . ?
C4D C3D C2D 119.9(3) . . ?
C5D C4D C3D 120.1(3) . . ?
C4D C5D C6D 120.1(3) . . ?
C5D C6D C1D 120.7(3) . . ?
C2E C1E C6E 118.6(3) . . ?
C2E C1E P2 120.5(2) . . ?
C6E C1E P2 119.8(2) . . ?
C3E C2E C1E 120.5(3) . . ?
C4E C3E C2E 120.5(3) . . ?
C3E C4E C5E 119.7(3) . . ?
C4E C5E C6E 120.5(3) . . ?
C5E C6E C1E 120.3(3) . . ?
C2F C1F C6F 117.8(3) . . ?
C2F C1F P2 118.0(2) . . ?
C6F C1F P2 124.2(2) . . ?
C1F C2F C3F 120.9(3) . . ?
C4F C3F C2F 120.4(4) . . ?
C3F C4F C5F 119.7(3) . . ?
C4F C5F C6F 120.5(3) . . ?
C5F C6F C1F 120.7(3) . . ?
C6G C1G C2G 118.8(3) . . ?
C6G C1G P3 118.9(2) . . ?
C2G C1G P3 122.2(2) . . ?
C3G C2G C1G 120.7(3) . . ?
C4G C3G C2G 119.7(3) . . ?
C3G C4G C5G 120.7(3) . . ?
C4G C5G C6G 119.8(4) . . ?
C1G C6G C5G 120.2(3) . . ?
C2H C1H C6H 117.6(3) . . ?
C2H C1H P3 124.1(2) . . ?
C6H C1H P3 118.1(2) . . ?
C3H C2H C1H 121.3(3) . . ?
C4H C3H C2H 120.1(3) . . ?
C3H C4H C5H 119.4(3) . . ?
C6H C5H C4H 120.6(3) . . ?
C5H C6H C1H 120.9(3) . . ?
C2I C1I C6I 118.2(3) . . ?
C2I C1I P3 123.7(3) . . ?
C6I C1I P3 117.5(2) . . ?
C1I C2I C3I 120.2(4) . . ?
C4I C3I C2I 121.1(4) . . ?
C3I C4I C5I 119.8(4) . . ?
C4I C5I C6I 120.0(4) . . ?
C5I C6I C1I 120.7(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
Se1 C1 1.929(3) . ?
Se1 Cu2 2.4278(4) . ?
Se1 Cu1 2.5482(4) . ?
Se2 C3 1.956(3) . ?
Se2 Cu2 2.4339(4) . ?
Se2 Cu1 2.5358(4) . ?
Cu1 P2 2.2761(7) . ?
Cu1 P1 2.2983(7) . ?
Cu1 Cu2 2.7043(4) . ?
Cu2 P3 2.2416(8) . ?
C1 O1 1.200(4) . ?
C1 C2 1.500(5) . ?
C3 O2 1.201(4) . ?
C3 C4 1.486(5) . ?
P1 C1A 1.825(3) . ?
P1 C1C 1.837(3) . ?
P1 C1B 1.841(3) . ?
P2 C1D 1.830(3) . ?
P2 C1E 1.830(3) . ?
P2 C1F 1.837(3) . ?
P3 C1G 1.830(3) . ?
P3 C1H 1.831(3) . ?
P3 C1I 1.831(3) . ?
C1A C2A 1.380(4) . ?
C1A C6A 1.390(4) . ?
C2A C3A 1.394(4) . ?
C3A C4A 1.364(5) . ?
C4A C5A 1.362(6) . ?
C5A C6A 1.380(5) . ?
C1B C2B 1.384(4) . ?
C1B C6B 1.388(4) . ?
C2B C3B 1.381(5) . ?
C3B C4B 1.366(6) . ?
C4B C5B 1.371(6) . ?
C5B C6B 1.396(5) . ?
C1C C2C 1.372(5) . ?
C1C C6C 1.395(5) . ?
C2C C3C 1.384(5) . ?
C3C C4C 1.342(8) . ?
C4C C5C 1.371(8) . ?
C5C C6C 1.388(7) . ?
C1D C2D 1.372(4) . ?
C1D C6D 1.397(4) . ?
C2D C3D 1.389(4) . ?
C3D C4D 1.369(5) . ?
C4D C5D 1.368(5) . ?
C5D C6D 1.383(5) . ?
C1E C2E 1.394(4) . ?
C1E C6E 1.396(4) . ?
C2E C3E 1.385(4) . ?
C3E C4E 1.374(5) . ?
C4E C5E 1.380(5) . ?
C5E C6E 1.385(4) . ?
C1F C2F 1.385(4) . ?
C1F C6F 1.395(4) . ?
C2F C3F 1.391(5) . ?
C3F C4F 1.367(5) . ?
C4F C5F 1.370(5) . ?
C5F C6F 1.387(5) . ?
C1G C6G 1.378(4) . ?
C1G C2G 1.395(4) . ?
C2G C3G 1.385(4) . ?
C3G C4G 1.366(5) . ?
C4G C5G 1.375(6) . ?
C5G C6G 1.395(5) . ?
C1H C2H 1.389(4) . ?
C1H C6H 1.390(4) . ?
C2H C3H 1.382(4) . ?
C3H C4H 1.373(5) . ?
C4H C5H 1.378(5) . ?
C5H C6H 1.376(5) . ?
C1I C2I 1.377(4) . ?
C1I C6I 1.396(4) . ?
C2I C3I 1.391(6) . ?
C3I C4I 1.351(6) . ?
C4I C5I 1.372(6) . ?
C5I C6I 1.383(5) . ?
