#------------------------------------------------------------------------------
#$Date: 2016-03-23 02:48:26 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179207 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/39/4313903.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_4313903
loop_
_publ_author_name
'Tarlok S. Lobana'
Rimple
'Alfonso Castineiras'
'Peter Turner'
_publ_section_title
;
 Copper-Selenium Interactions: Influence of Alkane Spacer and Halide Anion
 in the Synthesis of Unusual Polynuclear Copper(I) Complexes with
 Bis(diphenylselenophosphinyl)alkanes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4731
_journal_page_last               4737
_journal_paper_doi               10.1021/ic034010n
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C54 H52 Br2 Cu2 P4 Se4'
_chemical_formula_weight         1427.58
_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                97.397(2)
_cell_angle_beta                 93.684(2)
_cell_angle_gamma                110.565(2)
_cell_formula_units_Z            2
_cell_length_a                   9.7590(8)
_cell_length_b                   13.728(1)
_cell_length_c                   22.118(2)
_cell_measurement_temperature    293(2)
_cell_volume                     2732.1(4)
_computing_cell_refinement       'SMART Software (Bruker, 1997)'
_computing_data_collection       'SMART Software (Bruker, 1997)'
_computing_data_reduction        'SAINT Software (Bruker, 1997)'
_computing_molecular_graphics    'PLATON (Spek, 2002)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.784
_diffrn_measured_fraction_theta_max 0.784
_diffrn_measurement_device_type  'Bruker SMART CCD-1000'
_diffrn_measurement_method       'phi & omega 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  0.0596
_diffrn_reflns_av_sigmaI/netI    0.2704
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            14903
_diffrn_reflns_theta_full        28.07
_diffrn_reflns_theta_max         28.07
_diffrn_reflns_theta_min         1.61
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    5.058
_exptl_absorpt_correction_T_max  0.8233
_exptl_absorpt_correction_T_min  0.3530
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.735
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1400
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.801
_refine_diff_density_min         -0.596
_refine_diff_density_rms         0.115
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.715
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     595
_refine_ls_number_reflns         10422
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.715
_refine_ls_R_factor_all          0.0969
_refine_ls_R_factor_gt           0.0544
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0194P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0770
_refine_ls_wR_factor_ref         0.1676
_reflns_number_gt                3910
_reflns_number_total             10422
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic034010nsi20030421_075559_1.cif
_cod_data_source_block           01vil02
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               4313903
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 1.11497(12) 0.29049(9) 0.29814(5) 0.0462(3) Uani 1 1 d . . .
Cu2 Cu 1.52882(12) 0.81294(9) 0.17994(5) 0.0463(4) Uani 1 1 d . . .
Br1 Br 1.37022(10) 0.31878(8) 0.31598(4) 0.0466(3) Uani 1 1 d . . .
Br2 Br 1.57656(11) 0.68225(8) 0.11315(5) 0.0508(3) Uani 1 1 d . . .
Se1 Se 0.99768(11) 0.14888(8) 0.35469(4) 0.0434(3) Uani 1 1 d . . .
Se2 Se 0.98623(10) 0.37835(8) 0.24651(4) 0.0425(3) Uani 1 1 d . . .
Se3 Se 1.52805(10) 0.82777(7) 0.28654(4) 0.0416(3) Uani 1 1 d . . .
Se4 Se 0.49607(11) -0.06773(8) 0.11709(4) 0.0451(3) Uani 1 1 d . . .
P1 P 0.8237(2) 0.19204(18) 0.38857(10) 0.0317(6) Uani 1 1 d . . .
P2 P 1.1057(2) 0.40674(18) 0.16744(10) 0.0296(6) Uani 1 1 d . . .
P3 P 1.6169(2) 0.71049(18) 0.30418(10) 0.0299(6) Uani 1 1 d . . .
P4 P 0.4243(2) 0.04891(18) 0.16411(10) 0.0303(6) Uani 1 1 d . . .
C1 C 1.3022(8) 0.4541(6) 0.1883(4) 0.032(2) Uani 1 1 d . . .
H1A H 1.3271 0.3968 0.2011 0.039 Uiso 1 1 d R . .
H1B H 1.3507 0.4724 0.1522 0.039 Uiso 1 1 d R . .
C2 C 1.3575(8) 0.5516(6) 0.2367(4) 0.034(2) Uani 1 1 d . . .
H2A H 1.3331 0.6092 0.2240 0.041 Uiso 1 1 d R . .
H2B H 1.3096 0.5335 0.2729 0.041 Uiso 1 1 d R . .
C3 C 1.5215(8) 0.5834(6) 0.2559(3) 0.027(2) Uani 1 1 d . . .
H3A H 1.5662 0.5849 0.2179 0.033 Uiso 1 1 d R . .
H3B H 1.5421 0.5307 0.2763 0.033 Uiso 1 1 d R . .
C4 C 0.6462(8) 0.1241(7) 0.3427(3) 0.038(2) Uani 1 1 d . . .
H4A H 0.6059 0.0518 0.3500 0.045 Uiso 1 1 d R . .
H4B H 0.5801 0.1584 0.3572 0.045 Uiso 1 1 d R . .
C5 C 0.6380(9) 0.1257(6) 0.2736(3) 0.037(3) Uani 1 1 d . . .
H5A H 0.6862 0.0795 0.2563 0.045 Uiso 1 1 d R . .
H5B H 0.6892 0.1958 0.2646 0.045 Uiso 1 1 d R . .
C6 C 0.4752(8) 0.0808(6) 0.2475(3) 0.030(2) Uani 1 1 d . . .
H6A H 0.4352 0.1338 0.2622 0.037 Uiso 1 1 d R . .
H6B H 0.4239 0.0185 0.2649 0.037 Uiso 1 1 d R . .
C11 C 0.8651(10) 0.3307(7) 0.3976(4) 0.034(2) Uani 1 1 d . . .
C12 C 0.7532(10) 0.3719(8) 0.3911(4) 0.044(3) Uani 1 1 d . . .
H12 H 0.6567 0.3264 0.3781 0.053 Uiso 1 1 d R . .
C13 C 0.7892(14) 0.4818(9) 0.4002(5) 0.064(3) Uani 1 1 d . . .
H13 H 0.7126 0.5072 0.3986 0.077 Uiso 1 1 d R . .
C14 C 0.9297(15) 0.5475(9) 0.4180(5) 0.064(4) Uani 1 1 d . . .
H14 H 0.9528 0.6199 0.4216 0.077 Uiso 1 1 d R . .
C15 C 1.0379(12) 0.5077(9) 0.4248(4) 0.060(3) Uani 1 1 d . . .
H15 H 1.1344 0.5529 0.4381 0.071 Uiso 1 1 d R . .
C16 C 1.0088(10) 0.4003(8) 0.4154(4) 0.044(3) Uani 1 1 d . . .
H16 H 1.0860 0.3756 0.4185 0.053 Uiso 1 1 d R . .
C21 C 0.7849(10) 0.1512(7) 0.4625(4) 0.036(3) Uani 1 1 d . . .
C22 C 0.6938(12) 0.1868(9) 0.4970(5) 0.072(4) Uani 1 1 d . . .
H22 H 0.6604 0.2360 0.4823 0.086 Uiso 1 1 d R . .
C23 C 0.6563(14) 0.1506(11) 0.5508(5) 0.102(5) Uani 1 1 d . . .
H23 H 0.5970 0.1780 0.5732 0.122 Uiso 1 1 d R . .
C24 C 0.7033(13) 0.0819(11) 0.5709(5) 0.080(4) Uani 1 1 d . . .
H24 H 0.6733 0.0559 0.6066 0.097 Uiso 1 1 d R . .
C25 C 0.7981(16) 0.0470(11) 0.5404(6) 0.114(5) Uani 1 1 d . . .
H25 H 0.8361 0.0003 0.5553 0.137 Uiso 1 1 d R . .
C26 C 0.8361(12) 0.0844(9) 0.4844(5) 0.088(4) Uani 1 1 d . . .
H26 H 0.8981 0.0597 0.4621 0.105 Uiso 1 1 d R . .
C31 C 1.0511(10) 0.2915(6) 0.1114(4) 0.028(2) Uani 1 1 d . . .
C32 C 1.1515(10) 0.2619(7) 0.0785(4) 0.043(3) Uani 1 1 d . . .
H32 H 1.2521 0.2991 0.0888 0.052 Uiso 1 1 d R . .
C33 C 1.1066(11) 0.1738(8) 0.0333(5) 0.052(3) Uani 1 1 d . . .
H33 H 1.1777 0.1565 0.0130 0.062 Uiso 1 1 d R . .
C34 C 0.9556(13) 0.1154(7) 0.0180(4) 0.051(3) Uani 1 1 d . . .
H34 H 0.9252 0.0565 -0.0126 0.061 Uiso 1 1 d R . .
C35 C 0.8555(12) 0.1444(8) 0.0496(5) 0.060(3) Uani 1 1 d . . .
H35 H 0.7548 0.1078 0.0391 0.072 Uiso 1 1 d R . .
C36 C 0.9054(10) 0.2332(7) 0.0948(4) 0.046(3) Uani 1 1 d . . .
H36 H 0.8369 0.2525 0.1158 0.055 Uiso 1 1 d R . .
C41 C 1.0681(10) 0.5022(6) 0.1288(4) 0.034(2) Uani 1 1 d . . .
C42 C 0.9454(11) 0.5283(8) 0.1366(5) 0.056(3) Uani 1 1 d . . .
H42 H 0.8918 0.5071 0.1690 0.067 Uiso 1 1 d R . .
C43 C 0.9087(11) 0.5943(8) 0.1009(6) 0.072(4) Uani 1 1 d . . .
H43 H 0.8150 0.5974 0.1006 0.086 Uiso 1 1 d R . .
C44 C 0.9989(12) 0.6367(8) 0.0597(5) 0.056(3) Uani 1 1 d . . .
H44 H 0.9829 0.6891 0.0407 0.067 Uiso 1 1 d R . .
C45 C 1.1238(12) 0.6166(8) 0.0541(5) 0.064(3) Uani 1 1 d . . .
H45 H 1.1858 0.6470 0.0260 0.077 Uiso 1 1 d R . .
C46 C 1.1576(11) 0.5489(8) 0.0870(4) 0.059(3) Uani 1 1 d . . .
H46 H 1.2379 0.5298 0.0791 0.070 Uiso 1 1 d R . .
C51 C 1.6034(10) 0.6919(7) 0.3843(4) 0.036(3) Uani 1 1 d . . .
C52 C 1.4903(10) 0.6170(8) 0.4013(4) 0.045(3) Uani 1 1 d . . .
H52 H 1.4188 0.5700 0.3710 0.054 Uiso 1 1 d R . .
C53 C 1.4805(11) 0.6035(8) 0.4612(5) 0.058(3) Uani 1 1 d . . .
H53 H 1.3963 0.5559 0.4731 0.070 Uiso 1 1 d R . .
C54 C 1.5897(14) 0.6691(10) 0.5054(5) 0.068(4) Uani 1 1 d . . .
H54 H 1.5919 0.6586 0.5461 0.082 Uiso 1 1 d R . .
C55 C 1.7065(13) 0.7433(9) 0.4895(5) 0.077(4) Uani 1 1 d . . .
H55 H 1.7851 0.7899 0.5172 0.093 Uiso 1 1 d R . .
C56 C 1.7189(11) 0.7547(8) 0.4278(4) 0.069(4) Uani 1 1 d . . .
H56 H 1.7956 0.8081 0.4155 0.083 Uiso 1 1 d R . .
C61 C 1.8094(9) 0.7452(8) 0.2937(4) 0.035(2) Uani 1 1 d . . .
C62 C 1.8942(10) 0.8488(8) 0.2936(4) 0.046(3) Uani 1 1 d . . .
H62 H 1.8538 0.9008 0.3005 0.055 Uiso 1 1 d R . .
C63 C 2.0424(11) 0.8763(9) 0.2881(5) 0.057(3) Uani 1 1 d . . .
H63 H 2.0997 0.9467 0.2882 0.068 Uiso 1 1 d R . .
C64 C 2.1059(11) 0.8009(10) 0.2811(4) 0.061(3) Uani 1 1 d . . .
H64 H 2.2050 0.8217 0.2753 0.073 Uiso 1 1 d R . .
C65 C 2.0186(12) 0.6961(9) 0.2818(5) 0.066(4) Uani 1 1 d . . .
H65 H 2.0618 0.6456 0.2816 0.079 Uiso 1 1 d R . .
C66 C 1.8729(11) 0.6678(7) 0.2873(4) 0.049(3) Uani 1 1 d . . .
H66 H 1.8121 0.5974 0.2842 0.059 Uiso 1 1 d R . .
C71 C 0.2283(9) 0.0099(7) 0.1590(4) 0.024(2) Uani 1 1 d . . .
C72 C 0.1696(10) 0.0847(8) 0.1779(4) 0.040(3) Uani 1 1 d . . .
H72 H 0.2328 0.1533 0.1932 0.048 Uiso 1 1 d R . .
C73 C 0.0194(12) 0.0589(8) 0.1770(4) 0.049(3) Uani 1 1 d . . .
H73 H -0.0176 0.1105 0.1908 0.059 Uiso 1 1 d R . .
C74 C -0.0771(11) -0.0446(9) 0.1552(5) 0.054(3) Uani 1 1 d . . .
H74 H -0.1790 -0.0642 0.1520 0.065 Uiso 1 1 d R . .
C75 C -0.0182(12) -0.1186(9) 0.1363(5) 0.063(3) Uani 1 1 d . . .
H75 H -0.0765 -0.1894 0.1239 0.076 Uiso 1 1 d R . .
C76 C 0.1341(10) -0.0915(8) 0.1380(4) 0.044(3) Uani 1 1 d . . .
H76 H 0.1730 -0.1427 0.1257 0.053 Uiso 1 1 d R . .
C81 C 0.4891(8) 0.1666(7) 0.1311(4) 0.025(2) Uani 1 1 d . . .
C82 C 0.5353(9) 0.2641(8) 0.1647(4) 0.040(3) Uani 1 1 d . . .
H82 H 0.5379 0.2703 0.2071 0.048 Uiso 1 1 d R . .
C83 C 0.5768(9) 0.3539(8) 0.1376(5) 0.046(3) Uani 1 1 d . . .
H83 H 0.6104 0.4208 0.1611 0.056 Uiso 1 1 d R . .
C84 C 0.5684(10) 0.3443(9) 0.0752(6) 0.056(3) Uani 1 1 d . . .
H84 H 0.5950 0.4031 0.0556 0.068 Uiso 1 1 d R . .
C85 C 0.5203(10) 0.2475(9) 0.0404(4) 0.050(3) Uani 1 1 d . . .
H85 H 0.5160 0.2424 -0.0021 0.061 Uiso 1 1 d R . .
C86 C 0.4830(9) 0.1587(7) 0.0680(4) 0.042(3) Uani 1 1 d . . .
H86 H 0.4500 0.0928 0.0434 0.051 Uiso 1 1 d 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'
Br Br -0.2901 2.4595 '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'
P P 0.1023 0.0942 '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'
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
Se2 Cu1 Br1 132.35(6) . . y
Se2 Cu1 Se1 123.57(6) . . y
Br1 Cu1 Se1 103.92(5) . . y
Se2 Cu1 Cu2 58.59(3) . . ?
Br1 Cu1 Cu2 74.10(4) . . ?
Se1 Cu1 Cu2 168.77(5) . . ?
Se3 Cu2 Br2 127.53(6) . . y
Se3 Cu2 Se4 126.86(6) . 1_665 y
Br2 Cu2 Se4 105.52(6) . 1_665 y
Se3 Cu2 Cu1 64.88(3) . . ?
Br2 Cu2 Cu1 75.76(4) . . ?
Se4 Cu2 Cu1 143.03(4) 1_665 . ?
P1 Se1 Cu1 102.16(8) . . ?
P2 Se2 Cu1 100.76(8) . . ?
P3 Se3 Cu2 99.95(8) . . ?
P4 Se4 Cu2 113.33(8) . 1_445 ?
C11 P1 C21 107.7(4) . . ?
C11 P1 C4 109.2(4) . . ?
C21 P1 C4 101.6(4) . . ?
C11 P1 Se1 112.4(3) . . ?
C21 P1 Se1 111.3(3) . . ?
C4 P1 Se1 114.0(3) . . ?
C31 P2 C41 104.7(4) . . ?
C31 P2 C1 109.6(4) . . ?
C41 P2 C1 106.9(4) . . ?
C31 P2 Se2 111.2(3) . . ?
C41 P2 Se2 112.1(3) . . ?
C1 P2 Se2 112.0(3) . . ?
C61 P3 C3 105.9(4) . . ?
C61 P3 C51 106.2(4) . . ?
C3 P3 C51 108.0(4) . . ?
C61 P3 Se3 114.1(3) . . ?
C3 P3 Se3 113.3(3) . . ?
C51 P3 Se3 109.0(3) . . ?
C81 P4 C71 106.4(4) . . ?
C81 P4 C6 109.6(4) . . ?
C71 P4 C6 101.3(4) . . ?
C81 P4 Se4 109.6(3) . . ?
C71 P4 Se4 113.5(3) . . ?
C6 P4 Se4 115.8(3) . . ?
C2 C1 P2 112.9(6) . . ?
C2 C1 H1A 112.1 . . ?
P2 C1 H1A 108.0 . . ?
C2 C1 H1B 107.3 . . ?
P2 C1 H1B 108.8 . . ?
H1A C1 H1B 107.6 . . ?
C1 C2 C3 110.7(7) . . ?
C1 C2 H2A 112.4 . . ?
C3 C2 H2A 112.1 . . ?
C1 C2 H2B 107.5 . . ?
C3 C2 H2B 106.0 . . ?
H2A C2 H2B 107.8 . . ?
C2 C3 P3 117.9(6) . . ?
C2 C3 H3A 105.5 . . ?
P3 C3 H3A 107.3 . . ?
C2 C3 H3B 111.3 . . ?
P3 C3 H3B 107.2 . . ?
H3A C3 H3B 107.2 . . ?
C5 C4 P1 117.9(6) . . ?
C5 C4 H4A 109.6 . . ?
P1 C4 H4A 109.6 . . ?
C5 C4 H4B 104.8 . . ?
P1 C4 H4B 107.3 . . ?
H4A C4 H4B 107.0 . . ?
C4 C5 C6 107.8(7) . . ?
C4 C5 H5A 107.1 . . ?
C6 C5 H5A 109.1 . . ?
C4 C5 H5B 111.7 . . ?
C6 C5 H5B 112.7 . . ?
H5A C5 H5B 108.4 . . ?
C5 C6 P4 119.7(6) . . ?
C5 C6 H6A 105.8 . . ?
P4 C6 H6A 106.5 . . ?
C5 C6 H6B 109.7 . . ?
P4 C6 H6B 107.8 . . ?
H6A C6 H6B 106.7 . . ?
C16 C11 C12 118.6(8) . . ?
C16 C11 P1 120.1(7) . . ?
C12 C11 P1 121.2(7) . . ?
C11 C12 C13 119.7(9) . . ?
C11 C12 H12 119.7 . . ?
C13 C12 H12 120.5 . . ?
C14 C13 C12 120.3(10) . . ?
C14 C13 H13 121.1 . . ?
C12 C13 H13 118.2 . . ?
C13 C14 C15 119.9(11) . . ?
C13 C14 H14 119.4 . . ?
C15 C14 H14 120.4 . . ?
C14 C15 C16 122.1(10) . . ?
C14 C15 H15 119.9 . . ?
C16 C15 H15 117.9 . . ?
C15 C16 C11 119.3(9) . . ?
C15 C16 H16 120.0 . . ?
C11 C16 H16 120.6 . . ?
C26 C21 C22 117.2(9) . . ?
C26 C21 P1 122.4(9) . . ?
C22 C21 P1 120.3(8) . . ?
C23 C22 C21 120.4(11) . . ?
C23 C22 H22 122.2 . . ?
C21 C22 H22 117.4 . . ?
C24 C23 C22 121.9(13) . . ?
C24 C23 H23 120.4 . . ?
C22 C23 H23 117.7 . . ?
C23 C24 C25 120.5(12) . . ?
C23 C24 H24 120.7 . . ?
C25 C24 H24 118.8 . . ?
C24 C25 C26 117.3(12) . . ?
C24 C25 H25 121.5 . . ?
C26 C25 H25 121.2 . . ?
C21 C26 C25 122.6(12) . . ?
C21 C26 H26 118.8 . . ?
C25 C26 H26 118.7 . . ?
C36 C31 C32 117.1(8) . . ?
C36 C31 P2 120.1(8) . . ?
C32 C31 P2 122.5(7) . . ?
C33 C32 C31 121.9(9) . . ?
C33 C32 H32 118.3 . . ?
C31 C32 H32 119.7 . . ?
C32 C33 C34 119.1(10) . . ?
C32 C33 H33 118.8 . . ?
C34 C33 H33 122.1 . . ?
C35 C34 C33 119.5(9) . . ?
C35 C34 H34 121.3 . . ?
C33 C34 H34 119.2 . . ?
C34 C35 C36 119.5(9) . . ?
C34 C35 H35 120.5 . . ?
C36 C35 H35 119.9 . . ?
C31 C36 C35 122.8(10) . . ?
C31 C36 H36 118.2 . . ?
C35 C36 H36 118.9 . . ?
C46 C41 C42 117.3(9) . . ?
C46 C41 P2 120.5(8) . . ?
C42 C41 P2 122.1(8) . . ?
C41 C42 C43 121.3(10) . . ?
C41 C42 H42 119.0 . . ?
C43 C42 H42 119.4 . . ?
C44 C43 C42 119.0(10) . . ?
C44 C43 H43 121.1 . . ?
C42 C43 H43 118.8 . . ?
C45 C44 C43 120.1(10) . . ?
C45 C44 H44 120.2 . . ?
C43 C44 H44 118.7 . . ?
C44 C45 C46 121.3(10) . . ?
C44 C45 H45 119.4 . . ?
C46 C45 H45 119.2 . . ?
C45 C46 C41 120.8(10) . . ?
C45 C46 H46 120.0 . . ?
C41 C46 H46 119.1 . . ?
C52 C51 C56 119.3(8) . . ?
C52 C51 P3 122.4(7) . . ?
C56 C51 P3 118.2(7) . . ?
C51 C52 C53 122.2(9) . . ?
C51 C52 H52 118.5 . . ?
C53 C52 H52 119.2 . . ?
C54 C53 C52 119.2(10) . . ?
C54 C53 H53 119.1 . . ?
C52 C53 H53 121.3 . . ?
C55 C54 C53 119.9(10) . . ?
C55 C54 H54 117.7 . . ?
C53 C54 H54 121.9 . . ?
C54 C55 C56 120.8(11) . . ?
C54 C55 H55 124.4 . . ?
C56 C55 H55 114.9 . . ?
C51 C56 C55 118.3(10) . . ?
C51 C56 H56 118.4 . . ?
C55 C56 H56 122.8 . . ?
C62 C61 C66 120.1(9) . . ?
C62 C61 P3 119.3(8) . . ?
C66 C61 P3 120.6(8) . . ?
C61 C62 C63 119.6(10) . . ?
C61 C62 H62 120.2 . . ?
C63 C62 H62 120.1 . . ?
C62 C63 C64 120.9(10) . . ?
C62 C63 H63 119.3 . . ?
C64 C63 H63 119.8 . . ?
C63 C64 C65 118.9(11) . . ?
C63 C64 H64 118.7 . . ?
C65 C64 H64 122.4 . . ?
C66 C65 C64 120.9(11) . . ?
C66 C65 H65 119.1 . . ?
C64 C65 H65 119.8 . . ?
C65 C66 C61 119.6(9) . . ?
C65 C66 H66 121.5 . . ?
C61 C66 H66 118.8 . . ?
C76 C71 C72 118.6(9) . . ?
C76 C71 P4 123.0(7) . . ?
C72 C71 P4 118.5(7) . . ?
C71 C72 C73 121.3(9) . . ?
C71 C72 H72 119.1 . . ?
C73 C72 H72 119.5 . . ?
C72 C73 C74 120.2(10) . . ?
C72 C73 H73 119.7 . . ?
C74 C73 H73 120.1 . . ?
C75 C74 C73 118.3(10) . . ?
C75 C74 H74 119.0 . . ?
C73 C74 H74 122.7 . . ?
C74 C75 C76 120.9(10) . . ?
C74 C75 H75 122.0 . . ?
C76 C75 H75 117.1 . . ?
C71 C76 C75 120.8(10) . . ?
C71 C76 H76 119.1 . . ?
C75 C76 H76 120.1 . . ?
C82 C81 C86 117.7(8) . . ?
C82 C81 P4 123.1(7) . . ?
C86 C81 P4 119.0(7) . . ?
C81 C82 C83 121.9(9) . . ?
C81 C82 H82 118.5 . . ?
C83 C82 H82 119.6 . . ?
C84 C83 C82 119.4(10) . . ?
C84 C83 H83 119.2 . . ?
C82 C83 H83 121.4 . . ?
C85 C84 C83 120.0(10) . . ?
C85 C84 H84 118.5 . . ?
C83 C84 H84 121.5 . . ?
C84 C85 C86 120.0(10) . . ?
C84 C85 H85 118.9 . . ?
C86 C85 H85 121.1 . . ?
C85 C86 C81 120.9(9) . . ?
C85 C86 H86 118.8 . . ?
C81 C86 H86 120.2 . . ?
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 Se2 2.361(1) . y
Cu1 Br1 2.380(2) . y
Cu1 Se1 2.429(1) . y
Cu1 Cu2 7.773(2) . y
Cu2 Se3 2.341(2) . y
Cu2 Br2 2.369(2) . y
Cu2 Se4 2.370(1) 1_665 y
Se1 P1 2.133(3) . ?
Se2 P2 2.165(3) . ?
Se3 P3 2.144(2) . ?
Se4 P4 2.142(3) . ?
Se4 Cu2 2.370(1) 1_445 ?
P1 C11 1.783(9) . ?
P1 C21 1.815(9) . ?
P1 C4 1.816(7) . ?
P2 C31 1.772(8) . ?
P2 C41 1.781(8) . ?
P2 C1 1.801(7) . ?
P3 C61 1.807(9) . ?
P3 C3 1.818(8) . ?
P3 C51 1.829(8) . ?
P4 C81 1.785(8) . ?
P4 C71 1.787(8) . ?
P4 C6 1.833(7) . ?
C1 C2 1.51(1) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 C3 1.519(9) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9701 . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 C5 1.527(9) . ?
C4 H4A 0.9699 . ?
C4 H4B 0.9700 . ?
C5 C6 1.530(9) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9701 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9701 . ?
C11 C16 1.39(1) . ?
C11 C12 1.40(1) . ?
C12 C13 1.41(1) . ?
C12 H12 0.9300 . ?
C13 C14 1.35(1) . ?
C13 H13 0.9300 . ?
C14 C15 1.36(1) . ?
C14 H14 0.9300 . ?
C15 C16 1.38(1) . ?
C15 H15 0.9300 . ?
C16 H16 0.9301 . ?
C21 C26 1.31(1) . ?
C21 C22 1.38(1) . ?
C22 C23 1.37(1) . ?
C22 H22 0.9301 . ?
C23 C24 1.30(1) . ?
C23 H23 0.9301 . ?
C24 C25 1.36(1) . ?
C24 H24 0.9301 . ?
C25 C26 1.42(1) . ?
C25 H25 0.9300 . ?
C26 H26 0.9299 . ?
C31 C36 1.36(1) . ?
C31 C32 1.40(1) . ?
C32 C33 1.38(1) . ?
C32 H32 0.9300 . ?
C33 C34 1.40(1) . ?
C33 H33 0.9300 . ?
C34 C35 1.36(1) . ?
C34 H34 0.9300 . ?
C35 C36 1.39(1) . ?
C35 H35 0.9301 . ?
C36 H36 0.9301 . ?
C41 C46 1.38(1) . ?
C41 C42 1.38(1) . ?
C42 C43 1.40(1) . ?
C42 H42 0.9300 . ?
C43 C44 1.35(1) . ?
C43 H43 0.9300 . ?
C44 C45 1.35(1) . ?
C44 H44 0.9299 . ?
C45 C46 1.36(1) . ?
C45 H45 0.9299 . ?
C46 H46 0.9301 . ?
C51 C52 1.33(1) . ?
C51 C56 1.38(1) . ?
C52 C53 1.37(1) . ?
C52 H52 0.9299 . ?
C53 C54 1.37(1) . ?
C53 H53 0.9301 . ?
C54 C55 1.34(1) . ?
C54 H54 0.9301 . ?
C55 C56 1.40(1) . ?
C55 H55 0.9301 . ?
C56 H56 0.9300 . ?
C61 C62 1.37(1) . ?
C61 C66 1.40(1) . ?
C62 C63 1.38(1) . ?
C62 H62 0.9300 . ?
C63 C64 1.38(1) . ?
C63 H63 0.9300 . ?
C64 C65 1.39(1) . ?
C64 H64 0.9300 . ?
C65 C66 1.35(1) . ?
C65 H65 0.9300 . ?
C66 H66 0.9300 . ?
C71 C76 1.37(1) . ?
C71 C72 1.38(1) . ?
C72 C73 1.38(1) . ?
C72 H72 0.9300 . ?
C73 C74 1.40(1) . ?
C73 H73 0.9300 . ?
C74 C75 1.37(1) . ?
C74 H74 0.9300 . ?
C75 C76 1.40(1) . ?
C75 H75 0.9300 . ?
C76 H76 0.9300 . ?
C81 C82 1.35(1) . ?
C81 C86 1.38(1) . ?
C82 C83 1.38(1) . ?
C82 H82 0.9301 . ?
C83 C84 1.36(1) . ?
C83 H83 0.9299 . ?
C84 C85 1.35(1) . ?
C84 H84 0.9300 . ?
C85 C86 1.38(1) . ?
C85 H85 0.9302 . ?
C86 H86 0.9300 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Se2 Cu1 Cu2 Se3 107.27(6) . . . . ?
Br1 Cu1 Cu2 Se3 -78.64(5) . . . . ?
Se1 Cu1 Cu2 Se3 2.7(2) . . . . ?
Se2 Cu1 Cu2 Br2 -108.32(5) . . . . ?
Br1 Cu1 Cu2 Br2 65.77(5) . . . . ?
Se1 Cu1 Cu2 Br2 147.1(2) . . . . ?
Se2 Cu1 Cu2 Se4 -11.32(9) . . . 1_665 ?
Br1 Cu1 Cu2 Se4 162.77(8) . . . 1_665 ?
Se1 Cu1 Cu2 Se4 -115.9(2) . . . 1_665 ?
Se2 Cu1 Se1 P1 -32.33(10) . . . . ?
Br1 Cu1 Se1 P1 143.58(8) . . . . ?
Cu2 Cu1 Se1 P1 65.2(2) . . . . ?
Br1 Cu1 Se2 P2 40.83(11) . . . . ?
Se1 Cu1 Se2 P2 -144.54(9) . . . . ?
Cu2 Cu1 Se2 P2 48.53(7) . . . . ?
Br2 Cu2 Se3 P3 9.28(10) . . . . ?
Se4 Cu2 Se3 P3 -166.67(8) 1_665 . . . ?
Cu1 Cu2 Se3 P3 54.63(7) . . . . ?
Cu1 Se1 P1 C11 -26.8(3) . . . . ?
Cu1 Se1 P1 C21 -147.7(3) . . . . ?
Cu1 Se1 P1 C4 98.1(3) . . . . ?
Cu1 Se2 P2 C31 78.6(3) . . . . ?
Cu1 Se2 P2 C41 -164.5(3) . . . . ?
Cu1 Se2 P2 C1 -44.3(3) . . . . ?
Cu2 Se3 P3 C61 69.7(3) . . . . ?
Cu2 Se3 P3 C3 -51.5(3) . . . . ?
Cu2 Se3 P3 C51 -171.8(3) . . . . ?
Cu2 Se4 P4 C81 150.9(3) 1_445 . . . ?
Cu2 Se4 P4 C71 -90.3(3) 1_445 . . . ?
Cu2 Se4 P4 C6 26.3(3) 1_445 . . . ?
C31 P2 C1 C2 -179.1(6) . . . . ?
C41 P2 C1 C2 67.9(7) . . . . ?
Se2 P2 C1 C2 -55.3(6) . . . . ?
P2 C1 C2 C3 175.9(5) . . . . ?
C1 C2 C3 P3 170.0(5) . . . . ?
C61 P3 C3 C2 -158.4(6) . . . . ?
C51 P3 C3 C2 88.2(7) . . . . ?
Se3 P3 C3 C2 -32.7(7) . . . . ?
C11 P1 C4 C5 75.0(8) . . . . ?
C21 P1 C4 C5 -171.4(7) . . . . ?
Se1 P1 C4 C5 -51.6(7) . . . . ?
P1 C4 C5 C6 -170.3(6) . . . . ?
C4 C5 C6 P4 -169.1(6) . . . . ?
C81 P4 C6 C5 -64.0(7) . . . . ?
C71 P4 C6 C5 -176.1(6) . . . . ?
Se4 P4 C6 C5 60.7(7) . . . . ?
C21 P1 C11 C16 88.5(8) . . . . ?
C4 P1 C11 C16 -161.9(7) . . . . ?
Se1 P1 C11 C16 -34.4(8) . . . . ?
C21 P1 C11 C12 -87.1(8) . . . . ?
C4 P1 C11 C12 22.5(8) . . . . ?
Se1 P1 C11 C12 150.0(7) . . . . ?
C16 C11 C12 C13 2.5(13) . . . . ?
P1 C11 C12 C13 178.2(7) . . . . ?
C11 C12 C13 C14 -3.1(15) . . . . ?
C12 C13 C14 C15 2.5(16) . . . . ?
C13 C14 C15 C16 -1.3(17) . . . . ?
C14 C15 C16 C11 0.8(15) . . . . ?
C12 C11 C16 C15 -1.4(13) . . . . ?
P1 C11 C16 C15 -177.1(7) . . . . ?
C11 P1 C21 C26 -137.2(9) . . . . ?
C4 P1 C21 C26 108.1(9) . . . . ?
Se1 P1 C21 C26 -13.6(10) . . . . ?
C11 P1 C21 C22 45.6(9) . . . . ?
C4 P1 C21 C22 -69.2(9) . . . . ?
Se1 P1 C21 C22 169.1(7) . . . . ?
C26 C21 C22 C23 -1.8(16) . . . . ?
P1 C21 C22 C23 175.6(9) . . . . ?
C21 C22 C23 C24 -1(2) . . . . ?
C22 C23 C24 C25 3(2) . . . . ?
C23 C24 C25 C26 -3(2) . . . . ?
C22 C21 C26 C25 1.5(17) . . . . ?
P1 C21 C26 C25 -175.8(10) . . . . ?
C24 C25 C26 C21 1(2) . . . . ?
C41 P2 C31 C36 -74.7(8) . . . . ?
C1 P2 C31 C36 170.9(6) . . . . ?
Se2 P2 C31 C36 46.6(7) . . . . ?
C41 P2 C31 C32 99.0(8) . . . . ?
C1 P2 C31 C32 -15.4(8) . . . . ?
Se2 P2 C31 C32 -139.7(7) . . . . ?
C36 C31 C32 C33 -3.7(13) . . . . ?
P2 C31 C32 C33 -177.6(7) . . . . ?
C31 C32 C33 C34 3.2(14) . . . . ?
C32 C33 C34 C35 -2.3(14) . . . . ?
C33 C34 C35 C36 2.0(15) . . . . ?
C32 C31 C36 C35 3.4(13) . . . . ?
P2 C31 C36 C35 177.5(7) . . . . ?
C34 C35 C36 C31 -2.7(15) . . . . ?
C31 P2 C41 C46 -74.6(8) . . . . ?
C1 P2 C41 C46 41.6(9) . . . . ?
Se2 P2 C41 C46 164.6(7) . . . . ?
C31 P2 C41 C42 101.8(8) . . . . ?
C1 P2 C41 C42 -142.0(8) . . . . ?
Se2 P2 C41 C42 -18.9(9) . . . . ?
C46 C41 C42 C43 3.9(15) . . . . ?
P2 C41 C42 C43 -172.7(8) . . . . ?
C41 C42 C43 C44 -2.8(17) . . . . ?
C42 C43 C44 C45 -1.1(18) . . . . ?
C43 C44 C45 C46 3.9(18) . . . . ?
C44 C45 C46 C41 -2.7(17) . . . . ?
C42 C41 C46 C45 -1.1(15) . . . . ?
P2 C41 C46 C45 175.5(8) . . . . ?
C61 P3 C51 C52 -142.3(9) . . . . ?
C3 P3 C51 C52 -29.1(10) . . . . ?
Se3 P3 C51 C52 94.4(9) . . . . ?
C61 P3 C51 C56 34.2(9) . . . . ?
C3 P3 C51 C56 147.5(8) . . . . ?
Se3 P3 C51 C56 -89.1(8) . . . . ?
C56 C51 C52 C53 3.7(16) . . . . ?
P3 C51 C52 C53 -179.9(7) . . . . ?
C51 C52 C53 C54 0.2(16) . . . . ?
C52 C53 C54 C55 -2.0(17) . . . . ?
C53 C54 C55 C56 0(2) . . . . ?
C52 C51 C56 C55 -5.7(16) . . . . ?
P3 C51 C56 C55 177.7(9) . . . . ?
C54 C55 C56 C51 4.0(18) . . . . ?
C3 P3 C61 C62 144.0(7) . . . . ?
C51 P3 C61 C62 -101.2(7) . . . . ?
Se3 P3 C61 C62 18.8(8) . . . . ?
C3 P3 C61 C66 -37.7(8) . . . . ?
C51 P3 C61 C66 77.0(8) . . . . ?
Se3 P3 C61 C66 -162.9(6) . . . . ?
C66 C61 C62 C63 -0.8(13) . . . . ?
P3 C61 C62 C63 177.5(7) . . . . ?
C61 C62 C63 C64 1.4(15) . . . . ?
C62 C63 C64 C65 -2.0(16) . . . . ?
C63 C64 C65 C66 1.8(15) . . . . ?
C64 C65 C66 C61 -1.2(15) . . . . ?
C62 C61 C66 C65 0.7(14) . . . . ?
P3 C61 C66 C65 -177.6(7) . . . . ?
C81 P4 C71 C76 133.0(7) . . . . ?
C6 P4 C71 C76 -112.5(7) . . . . ?
Se4 P4 C71 C76 12.3(7) . . . . ?
C81 P4 C71 C72 -48.1(8) . . . . ?
C6 P4 C71 C72 66.4(7) . . . . ?
Se4 P4 C71 C72 -168.7(6) . . . . ?
C76 C71 C72 C73 1.1(13) . . . . ?
P4 C71 C72 C73 -177.9(6) . . . . ?
C71 C72 C73 C74 -1.5(13) . . . . ?
C72 C73 C74 C75 1.3(14) . . . . ?
C73 C74 C75 C76 -0.8(16) . . . . ?
C72 C71 C76 C75 -0.6(13) . . . . ?
P4 C71 C76 C75 178.4(7) . . . . ?
C74 C75 C76 C71 0.4(15) . . . . ?
C71 P4 C81 C82 94.2(8) . . . . ?
C6 P4 C81 C82 -14.5(8) . . . . ?
Se4 P4 C81 C82 -142.7(7) . . . . ?
C71 P4 C81 C86 -81.3(8) . . . . ?
C6 P4 C81 C86 170.0(7) . . . . ?
Se4 P4 C81 C86 41.8(7) . . . . ?
C86 C81 C82 C83 -0.5(13) . . . . ?
P4 C81 C82 C83 -176.1(6) . . . . ?
C81 C82 C83 C84 1.3(14) . . . . ?
C82 C83 C84 C85 -0.2(15) . . . . ?
C83 C84 C85 C86 -1.5(15) . . . . ?
C84 C85 C86 C81 2.3(14) . . . . ?
C82 C81 C86 C85 -1.2(13) . . . . ?
P4 C81 C86 C85 174.5(7) . . . . ?
