#------------------------------------------------------------------------------
#$Date: 2016-03-23 02:40:15 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179198 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/36/4313623.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_4313623
loop_
_publ_author_name
'C. W. Liu'
'Chiu-Mine Hung'
'Bidyut Kumar Santra'
'Hsiu-Chih Chen'
Hsueh
'Ju-Chung Wang'
_publ_section_title
;
 Novel Chloride-Centered Discrete CuI8 Cubic Clusters Containing
 Diselenophosphate Ligands. Syntheses and Structures of
 {Cu8(μ8-Cl)[Se2P(OR)2]6}(PF6) (R = Et, Pr,iPr)1
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3216
_journal_page_last               3220
_journal_paper_doi               10.1021/ic020732n
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C36 H84 Cl Cu8 F6 O12 P7 Se12'
_chemical_formula_weight         2531.11
_chemical_name_systematic
;
  ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 91.4630(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   24.3235(13)
_cell_length_b                   13.1497(7)
_cell_length_c                   24.9717(13)
_cell_measurement_temperature    293(2)
_cell_volume                     7984.5(7)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker 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 0.836
_diffrn_measured_fraction_theta_max 0.836
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and 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  0.0406
_diffrn_reflns_av_sigmaI/netI    0.0402
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            11908
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         2.31
_exptl_absorpt_coefficient_mu    7.789
_exptl_absorpt_correction_T_max  0.9779
_exptl_absorpt_correction_T_min  0.3958
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.106
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4848
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.4
_refine_diff_density_max         0.994
_refine_diff_density_min         -0.765
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.124
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     371
_refine_ls_number_reflns         5924
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.124
_refine_ls_R_factor_all          0.0655
_refine_ls_R_factor_gt           0.0506
_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)+(0.0327P)²+90.9101P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1079
_refine_ls_wR_factor_ref         0.1168
_reflns_number_gt                4886
_reflns_number_total             5924
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic020732n_3.cif
_cod_data_source_block           3
_cod_database_code               4313623
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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 0.15160(4) 0.14111(7) -0.10839(3) 0.0490(2) Uani 1 1 d . . .
Se2 Se 0.17553(4) -0.00641(6) 0.02205(4) 0.0467(2) Uani 1 1 d . . .
Se3 Se 0.19561(4) 0.47655(6) 0.07959(4) 0.0490(2) Uani 1 1 d . . .
Se4 Se 0.09807(3) 0.26866(6) 0.02959(4) 0.0458(2) Uani 1 1 d . . .
Se5 Se 0.16885(4) 0.45045(7) -0.08254(4) 0.0498(2) Uani 1 1 d . . .
Se6 Se 0.28673(4) 0.30665(7) -0.14508(4) 0.0507(2) Uani 1 1 d . . .
Cu1 Cu 0.15184(5) 0.28366(9) -0.04897(5) 0.0554(3) Uani 1 1 d . . .
Cu2 Cu 0.17121(5) 0.16007(8) 0.05959(5) 0.0556(3) Uani 1 1 d . . .
Cu3 Cu 0.26803(5) 0.04455(9) 0.00761(5) 0.0564(3) Uani 1 1 d . . .
Cu4 Cu 0.24778(5) 0.16658(9) -0.09949(5) 0.0596(3) Uani 1 1 d . . .
Cl1 Cl 0.2500 0.2500 0.0000 0.0393(6) Uani 1 2 d S . .
P1 P 0.13613(10) 0.01061(16) -0.05703(10) 0.0481(6) Uani 1 1 d . . .
P2 P 0.11417(9) 0.40705(17) 0.07458(10) 0.0479(5) Uani 1 1 d . . .
P3 P 0.22077(11) 0.4170(2) -0.15034(10) 0.0638(7) Uani 1 1 d . . .
O11 O 0.0737(2) 0.0043(5) -0.0449(3) 0.0646(19) Uani 1 1 d . . .
O12 O 0.1658(18) -0.0720(15) -0.0980(9) 0.047(8) Uani 0.44(7) 1 d P . .
O13 O 0.1368(18) -0.095(2) -0.0875(10) 0.064(9) Uani 0.56(7) 1 d P . .
O21 O 0.1003(3) 0.3928(5) 0.1356(3) 0.074(2) Uani 1 1 d . . .
O22 O 0.0720(3) 0.4839(5) 0.0487(3) 0.081(2) Uani 1 1 d . . .
O31 O 0.2438(4) 0.5228(6) -0.1663(4) 0.111(3) Uani 1 1 d . . .
O32 O 0.1840(4) 0.3691(10) -0.1984(3) 0.132(4) Uani 1 1 d . . .
C11 C 0.0303(4) 0.0114(8) -0.0878(4) 0.067(3) Uani 1 1 d . . .
H11A H 0.0467 0.0126 -0.1224 0.080 Uiso 1 1 d R . .
C12 C -0.0053(5) -0.0813(9) -0.0838(6) 0.093(4) Uani 1 1 d . . .
H12A H 0.0158 -0.1413 -0.0909 0.080 Uiso 1 1 d R . .
H12B H -0.0179 -0.0835 -0.0477 0.080 Uiso 1 1 d R . .
H12C H -0.0363 -0.0781 -0.1082 0.080 Uiso 1 1 d R . .
C13 C -0.0007(5) 0.1071(9) -0.0794(6) 0.093(4) Uani 1 1 d . . .
H13A H 0.0229 0.1648 -0.0842 0.080 Uiso 1 1 d R . .
H13B H -0.0317 0.1117 -0.1038 0.080 Uiso 1 1 d R . .
H13C H -0.0133 0.1063 -0.0433 0.080 Uiso 1 1 d R . .
C14 C 0.1676(9) -0.1601(18) -0.1005(11) 0.260(18) Uani 1 1 d . . .
C15 C 0.2077(7) -0.2205(11) -0.0782(8) 0.153(7) Uani 1 1 d . . .
H15A H 0.2201 -0.1908 -0.0449 0.080 Uiso 1 1 d R . .
H15B H 0.1930 -0.2870 -0.0717 0.080 Uiso 1 1 d R . .
H15C H 0.2381 -0.2258 -0.1018 0.080 Uiso 1 1 d R . .
C16 C 0.1469(10) -0.199(2) -0.1520(11) 0.46(4) Uani 1 1 d . . .
H16A H 0.1192 -0.1541 -0.1660 0.080 Uiso 1 1 d R . .
H16B H 0.1763 -0.2043 -0.1769 0.080 Uiso 1 1 d R . .
H16C H 0.1312 -0.2655 -0.1467 0.080 Uiso 1 1 d R . .
C21 C 0.0652(5) 0.3134(10) 0.1602(5) 0.088(4) Uani 1 1 d . . .
H21A H 0.0694 0.2509 0.1409 0.080 Uiso 1 1 d R . .
C22 C 0.0082(6) 0.3442(14) 0.1560(7) 0.139(6) Uani 1 1 d . . .
H22A H -0.0152 0.2940 0.1716 0.080 Uiso 1 1 d R . .
H22B H 0.0038 0.4078 0.1743 0.080 Uiso 1 1 d R . .
H22C H -0.0017 0.3524 0.1188 0.080 Uiso 1 1 d R . .
C23 C 0.0858(7) 0.2984(12) 0.2158(5) 0.123(6) Uani 1 1 d . . .
H23A H 0.0645 0.2479 0.2338 0.080 Uiso 1 1 d R . .
H23B H 0.1234 0.2765 0.2147 0.080 Uiso 1 1 d R . .
H23C H 0.0839 0.3616 0.2349 0.080 Uiso 1 1 d R . .
C24 C 0.0685(6) 0.5902(10) 0.0624(8) 0.116(6) Uani 1 1 d . . .
H24A H 0.0982 0.6098 0.0863 0.080 Uiso 1 1 d R . .
C25 C 0.0157(9) 0.6072(13) 0.0893(9) 0.209(12) Uani 1 1 d . . .
H25A H 0.0156 0.5712 0.1227 0.080 Uiso 1 1 d R . .
H25B H 0.0087 0.6780 0.0955 0.080 Uiso 1 1 d R . .
H25C H -0.0124 0.5801 0.0657 0.080 Uiso 1 1 d R . .
C26 C 0.0730(9) 0.6484(12) 0.0146(9) 0.189(11) Uani 1 1 d . . .
H26A H 0.1084 0.6400 -0.0010 0.080 Uiso 1 1 d R . .
H26B H 0.0451 0.6214 -0.0093 0.080 Uiso 1 1 d R . .
H26C H 0.0662 0.7194 0.0205 0.080 Uiso 1 1 d R . .
C31 C 0.2882(7) 0.5417(13) -0.2042(7) 0.123(6) Uani 1 1 d . . .
H31A H 0.2999 0.4801 -0.2210 0.080 Uiso 1 1 d R . .
C32 C 0.2665(9) 0.6112(17) -0.2436(9) 0.220(13) Uani 1 1 d . . .
H32A H 0.2926 0.6275 -0.2704 0.080 Uiso 1 1 d R . .
H32B H 0.2342 0.5820 -0.2603 0.080 Uiso 1 1 d R . .
H32C H 0.2566 0.6721 -0.2248 0.080 Uiso 1 1 d R . .
C33 C 0.3342(8) 0.587(2) -0.1767(9) 0.260(18) Uani 1 1 d . . .
H33A H 0.3505 0.5398 -0.1517 0.080 Uiso 1 1 d R . .
H33B H 0.3616 0.6107 -0.2007 0.080 Uiso 1 1 d R . .
H33C H 0.3194 0.6437 -0.1576 0.080 Uiso 1 1 d R . .
C34 C 0.1356(8) 0.3945(15) -0.2194(6) 0.135(7) Uani 1 1 d . . .
H34A H 0.1296 0.4635 -0.2085 0.080 Uiso 1 1 d R . .
C35 C 0.1446(9) 0.3998(18) -0.2798(6) 0.208(12) Uani 1 1 d . . .
H35A H 0.1123 0.4207 -0.2997 0.080 Uiso 1 1 d R . .
H35B H 0.1742 0.4457 -0.2868 0.080 Uiso 1 1 d R . .
H35C H 0.1547 0.3322 -0.2904 0.080 Uiso 1 1 d R . .
C36 C 0.0895(7) 0.3469(16) -0.2058(8) 0.156(8) Uani 1 1 d . . .
H36A H 0.0840 0.3503 -0.1679 0.080 Uiso 1 1 d R . .
H36B H 0.0576 0.3731 -0.2246 0.080 Uiso 1 1 d R . .
H36C H 0.0953 0.2775 -0.2162 0.080 Uiso 1 1 d R . .
P4 P 0.5000 0.4909(7) 0.2500 0.161(4) Uani 1 2 d S . .
F1 F 0.4743(6) 0.5800(11) 0.2151(7) 0.164(5) Uiso 0.75 1 d P . .
F2 F 0.4459(8) 0.4417(14) 0.2202(8) 0.209(7) Uiso 0.75 1 d P . .
F3 F 0.5124(8) 0.4061(15) 0.2095(8) 0.207(7) Uiso 0.75 1 d P . .
F4 F 0.5441(9) 0.5208(17) 0.2054(10) 0.248(9) Uiso 0.75 1 d P . .
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'
F F 0.0171 0.0103 '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'
Cl Cl 0.1484 0.1585 '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
P1 Se1 Cu4 103.94(8) . . ?
P1 Se1 Cu1 104.46(8) . . ?
Cu4 Se1 Cu1 81.03(5) . . ?
P1 Se2 Cu3 103.20(8) . . ?
P1 Se2 Cu2 103.81(7) . . ?
Cu3 Se2 Cu2 81.53(5) . . ?
P2 Se3 Cu4 101.57(7) . 7 ?
P2 Se3 Cu3 104.83(8) . 7 ?
Cu4 Se3 Cu3 82.68(5) 7 7 ?
P2 Se4 Cu2 102.48(7) . . ?
P2 Se4 Cu1 105.08(8) . . ?
Cu2 Se4 Cu1 83.58(5) . . ?
P3 Se5 Cu1 101.32(9) . . ?
P3 Se5 Cu3 103.87(8) . 7 ?
Cu1 Se5 Cu3 82.19(5) . 7 ?
P3 Se6 Cu4 104.18(9) . . ?
P3 Se6 Cu2 103.39(9) . 7 ?
Cu4 Se6 Cu2 83.14(5) . 7 ?
Se5 Cu1 Se1 120.00(6) . . ?
Se5 Cu1 Se4 117.81(6) . . ?
Se1 Cu1 Se4 116.83(6) . . ?
Se5 Cu1 Cl1 98.69(4) . . ?
Se1 Cu1 Cl1 98.11(5) . . ?
Se4 Cu1 Cl1 96.37(4) . . ?
Se6 Cu2 Se2 119.89(5) 7 . ?
Se6 Cu2 Se4 118.07(6) 7 . ?
Se2 Cu2 Se4 117.76(5) . . ?
Se6 Cu2 Cl1 96.75(4) 7 . ?
Se2 Cu2 Cl1 98.34(5) . . ?
Se4 Cu2 Cl1 95.62(4) . . ?
Se2 Cu3 Se3 118.58(5) . 7 ?
Se2 Cu3 Se5 118.63(6) . 7 ?
Se3 Cu3 Se5 118.14(6) 7 7 ?
Se2 Cu3 Cl1 97.90(4) . . ?
Se3 Cu3 Cl1 96.52(5) 7 . ?
Se5 Cu3 Cl1 97.21(4) 7 . ?
Se1 Cu4 Se6 118.03(6) . . ?
Se1 Cu4 Se3 118.24(6) . 7 ?
Se6 Cu4 Se3 118.57(6) . 7 ?
Se1 Cu4 Cl1 98.02(5) . . ?
Se6 Cu4 Cl1 97.26(5) . . ?
Se3 Cu4 Cl1 97.51(5) 7 . ?
Cu1 Cl1 Cu1 180.00(7) . 7 ?
Cu1 Cl1 Cu4 69.75(4) . . ?
Cu1 Cl1 Cu4 110.25(4) 7 . ?
Cu1 Cl1 Cu4 110.25(4) . 7 ?
Cu1 Cl1 Cu4 69.75(4) 7 7 ?
Cu4 Cl1 Cu4 180.00(2) . 7 ?
Cu1 Cl1 Cu2 107.97(3) . 7 ?
Cu1 Cl1 Cu2 72.03(3) 7 7 ?
Cu4 Cl1 Cu2 70.95(3) . 7 ?
Cu4 Cl1 Cu2 109.05(3) 7 7 ?
Cu1 Cl1 Cu2 72.03(3) . . ?
Cu1 Cl1 Cu2 107.97(3) 7 . ?
Cu4 Cl1 Cu2 109.05(3) . . ?
Cu4 Cl1 Cu2 70.95(3) 7 . ?
Cu2 Cl1 Cu2 180.00(7) 7 . ?
Cu1 Cl1 Cu3 109.39(3) . . ?
Cu1 Cl1 Cu3 70.61(3) 7 . ?
Cu4 Cl1 Cu3 70.42(3) . . ?
Cu4 Cl1 Cu3 109.58(3) 7 . ?
Cu2 Cl1 Cu3 110.59(3) 7 . ?
Cu2 Cl1 Cu3 69.41(3) . . ?
Cu1 Cl1 Cu3 70.61(3) . 7 ?
Cu1 Cl1 Cu3 109.39(3) 7 7 ?
Cu4 Cl1 Cu3 109.58(3) . 7 ?
Cu4 Cl1 Cu3 70.42(3) 7 7 ?
Cu2 Cl1 Cu3 69.41(3) 7 7 ?
Cu2 Cl1 Cu3 110.59(3) . 7 ?
Cu3 Cl1 Cu3 180.0 . 7 ?
O11 P1 O13 93.9(18) . . ?
O11 P1 O12 121.6(15) . . ?
O11 P1 Se1 109.9(3) . . ?
O13 P1 Se1 113.7(14) . . ?
O12 P1 Se1 93.9(10) . . ?
O11 P1 Se2 103.0(3) . . ?
O13 P1 Se2 109.6(6) . . ?
O12 P1 Se2 107.6(7) . . ?
Se1 P1 Se2 122.27(10) . . ?
O22 P2 O21 108.7(5) . . ?
O22 P2 Se4 102.7(3) . . ?
O21 P2 Se4 111.1(3) . . ?
O22 P2 Se3 109.7(3) . . ?
O21 P2 Se3 102.2(3) . . ?
Se4 P2 Se3 122.18(11) . . ?
O31 P3 O32 110.9(6) . . ?
O31 P3 Se6 110.1(3) . . ?
O32 P3 Se6 100.3(4) . . ?
O31 P3 Se5 103.7(4) . . ?
O32 P3 Se5 109.7(4) . . ?
Se6 P3 Se5 122.04(11) . . ?
C11 O11 P1 122.2(6) . . ?
C14 O12 P1 134(3) . . ?
C14 O13 P1 141(3) . . ?
C21 O21 P2 128.3(7) . . ?
C24 O22 P2 124.7(8) . . ?
C31 O31 P3 126.1(9) . . ?
C34 O32 P3 132.2(12) . . ?
C13 C11 O11 107.7(9) . . ?
C13 C11 C12 112.5(10) . . ?
O11 C11 C12 107.4(8) . . ?
O12 C14 C15 126(2) . . ?
O13 C14 C15 139(2) . . ?
O12 C14 C16 113(3) . . ?
O13 C14 C16 106.9(17) . . ?
C15 C14 C16 112.3(15) . . ?
C22 C21 C23 114.0(14) . . ?
C22 C21 O21 109.4(12) . . ?
C23 C21 O21 107.3(10) . . ?
C26 C24 O22 108.3(16) . . ?
C26 C24 C25 112.6(14) . . ?
O22 C24 C25 108.1(14) . . ?
C33 C31 C32 109.5(17) . . ?
C33 C31 O31 109.9(17) . . ?
C32 C31 O31 106.6(13) . . ?
O32 C34 C36 121.8(17) . . ?
O32 C34 C35 104.7(17) . . ?
C36 C34 C35 114.4(16) . . ?
F3 P4 F3 87.2(15) . 2_655 ?
F3 P4 F1 144.8(9) . 2_655 ?
F3 P4 F1 104.8(9) 2_655 2_655 ?
F3 P4 F1 104.8(9) . . ?
F3 P4 F1 144.8(9) 2_655 . ?
F1 P4 F1 84.3(12) 2_655 . ?
F3 P4 F4 140.7(13) . 2_655 ?
F3 P4 F4 65.1(10) 2_655 2_655 ?
F1 P4 F4 72.5(10) 2_655 2_655 ?
F1 P4 F4 86.5(10) . 2_655 ?
F3 P4 F4 65.1(10) . . ?
F3 P4 F4 140.7(13) 2_655 . ?
F1 P4 F4 86.5(10) 2_655 . ?
F1 P4 F4 72.5(10) . . ?
F4 P4 F4 151.8(18) 2_655 . ?
F3 P4 F2 65.3(9) . . ?
F3 P4 F2 80.9(10) 2_655 . ?
F1 P4 F2 148.2(10) 2_655 . ?
F1 P4 F2 74.9(8) . . ?
F4 P4 F2 82.4(10) 2_655 . ?
F4 P4 F2 109.0(11) . . ?
F3 P4 F2 80.9(10) . 2_655 ?
F3 P4 F2 65.3(9) 2_655 2_655 ?
F1 P4 F2 74.9(8) 2_655 2_655 ?
F1 P4 F2 148.2(10) . 2_655 ?
F4 P4 F2 109.0(11) 2_655 2_655 ?
F4 P4 F2 82.4(10) . 2_655 ?
F2 P4 F2 133.2(15) . 2_655 ?
P4 F2 F3 54.8(9) . . ?
P4 F3 F4 59.6(11) . . ?
P4 F3 F2 59.8(10) . . ?
F4 F3 F2 101.5(15) . . ?
P4 F4 F3 55.3(11) . . ?
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 P1 2.181(3) . ?
Se1 Cu4 2.3680(14) . ?
Se1 Cu1 2.3906(15) . ?
Se2 P1 2.184(2) . ?
Se2 Cu3 2.3839(14) . ?
Se2 Cu2 2.3847(14) . ?
Se3 P2 2.182(2) . ?
Se3 Cu4 2.3771(15) 7 ?
Se3 Cu3 2.3873(15) 7 ?
Se4 P2 2.169(2) . ?
Se4 Cu2 2.3867(14) . ?
Se4 Cu1 2.3936(15) . ?
Se5 P3 2.183(3) . ?
Se5 Cu1 2.3878(14) . ?
Se5 Cu3 2.3908(14) 7 ?
Se6 P3 2.165(3) . ?
Se6 Cu4 2.3751(15) . ?
Se6 Cu2 2.3841(14) 7 ?
Cu1 Cl1 2.6912(11) . ?
Cu2 Se6 2.3841(14) 7 ?
Cu2 Cl1 2.7261(13) . ?
Cu3 Se3 2.3873(15) 7 ?
Cu3 Se5 2.3908(14) 7 ?
Cu3 Cl1 2.7428(12) . ?
Cu4 Se3 2.3771(15) 7 ?
Cu4 Cl1 2.7152(13) . ?
Cl1 Cu1 2.6912(11) 7 ?
Cl1 Cu4 2.7152(13) 7 ?
Cl1 Cu2 2.7261(13) 7 ?
Cl1 Cu3 2.7428(12) 7 ?
P1 O11 1.559(7) . ?
P1 O13 1.578(17) . ?
P1 O12 1.67(3) . ?
P2 O22 1.567(7) . ?
P2 O21 1.579(7) . ?
P3 O31 1.555(8) . ?
P3 O32 1.607(9) . ?
O11 C11 1.487(10) . ?
O12 C14 1.16(3) . ?
O13 C14 1.19(2) . ?
O21 C21 1.491(14) . ?
O22 C24 1.443(14) . ?
O31 C31 1.475(16) . ?
O32 C34 1.321(18) . ?
C11 C13 1.485(15) . ?
C11 C12 1.500(13) . ?
C14 C15 1.37(2) . ?
C14 C16 1.46(2) . ?
C21 C22 1.445(18) . ?
C21 C23 1.479(18) . ?
C24 C26 1.43(2) . ?
C24 C25 1.48(2) . ?
C31 C33 1.43(3) . ?
C31 C32 1.43(2) . ?
C34 C36 1.34(2) . ?
C34 C35 1.53(2) . ?
P4 F3 1.540(19) . ?
P4 F3 1.540(19) 2_655 ?
P4 F1 1.580(16) 2_655 ?
P4 F1 1.580(16) . ?
P4 F4 1.61(3) 2_655 ?
P4 F4 1.61(3) . ?
P4 F2 1.629(19) . ?
P4 F2 1.629(19) 2_655 ?
