#------------------------------------------------------------------------------
#$Date: 2016-03-21 17:50:02 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178794 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/48/4104843.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_4104843
loop_
_publ_author_name
'C. W. Liu'
'Bijay Sarkar'
'Yao-Jheng Huang'
'Ping-Kuei Liao'
'Ju-Chun Wang'
'Jean-Yves Saillard'
'Samia Kahlal'
_publ_section_title
;
 Octanuclear Copper(I) Clusters Inscribed in a Se12 Icosahedron:
 Anion-Induced Modulation of the Core Size and Symmetry
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              11222
_journal_page_last               11233
_journal_paper_doi               10.1021/ja904089t
_journal_volume                  131
_journal_year                    2009
_chemical_formula_sum            'C24 H61 Cu8 F6 O12 P7 Se12'
_chemical_formula_weight         2328.36
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           167
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            12
_cell_length_a                   17.6955(3)
_cell_length_b                   17.6955(3)
_cell_length_c                   71.878(3)
_cell_measurement_reflns_used    8880
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.28
_cell_measurement_theta_min      2.30
_cell_volume                     19491.8(9)
_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, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0633
_diffrn_reflns_av_sigmaI/netI    0.0489
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       85
_diffrn_reflns_limit_l_min       -74
_diffrn_reflns_number            31392
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.44
_exptl_absorpt_coefficient_mu    9.520
_exptl_absorpt_correction_T_max  0.4671
_exptl_absorpt_correction_T_min  0.1041
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    2.380
_exptl_crystal_description       hexagonal
_exptl_crystal_F_000             13200
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.708
_refine_diff_density_min         -1.458
_refine_diff_density_rms         0.270
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     233
_refine_ls_number_reflns         3827
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.0685
_refine_ls_R_factor_gt           0.0518
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1092P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1505
_refine_ls_wR_factor_ref         0.1620
_reflns_number_gt                2947
_reflns_number_total             3827
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja904089t_si_002_5.cif
_cod_data_source_block           3b
_cod_original_cell_volume        19491.8(8)
_cod_original_sg_symbol_H-M      'R -3 c'
_cod_database_code               4104843
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z+1/2'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+5/6'
'x-y+2/3, -y+1/3, -z+5/6'
'-x+2/3, -x+y+1/3, -z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+7/6'
'x-y+1/3, -y+2/3, -z+7/6'
'-x+1/3, -x+y+2/3, -z+7/6'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z-1/2'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-y+2/3, -x+1/3, z-1/6'
'-x+y+2/3, y+1/3, z-1/6'
'x+2/3, x-y+1/3, z-1/6'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-y+1/3, -x+2/3, z+1/6'
'-x+y+1/3, y+2/3, z+1/6'
'x+1/3, x-y+2/3, z+1/6'
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_group
Se1 Se 0.25020(4) 0.51161(5) 0.051500(11) 0.0448(2) Uani 1 1 d . .
Se2 Se 0.19292(5) 0.60621(5) 0.133323(11) 0.0502(3) Uani 1 1 d . .
Se3 Se 0.22004(5) 0.42548(5) 0.101855(12) 0.0479(3) Uani 1 1 d . .
Se4 Se 0.45234(4) 0.54737(4) 0.080702(11) 0.0459(2) Uani 1 1 d . .
Cu1 Cu 0.17939(8) 0.53314(8) 0.104572(16) 0.0492(3) Uani 0.92 1 d P 1
Cu2 Cu 0.31745(6) 0.56132(8) 0.083499(15) 0.0562(3) Uani 0.92 1 d P 1
Cu3 Cu 0.3333 0.6667 0.05390(5) 0.0469(10) Uani 0.92 3 d SP 1
Cu4 Cu 0.3333 0.6667 0.11506(3) 0.0522(5) Uani 0.92 3 d SP 1
Cu5 Cu 0.2301(13) 0.5783(12) 0.10080(19) 0.064(4) Uani 0.08 1 d P 2
Cu6 Cu 0.3069(4) 0.5062(4) 0.07922(9) 0.0122(14) Uani 0.08 1 d P 2
Cu7 Cu 0.3333 0.6667 0.0611(7) 0.052(12) Uani 0.08 3 d SP 2
Cu8 Cu 0.3333 0.6667 0.1300(2) 0.022(3) Uani 0.08 3 d SP 2
P1 P 0.12353(11) 0.50066(11) 0.05516(3) 0.0424(4) Uani 1 1 d . .
P2 P 0.14379(12) 0.69138(12) 0.12517(3) 0.0477(5) Uani 1 1 d . .
O1 O 0.1057(4) 0.5532(3) 0.03979(8) 0.0540(14) Uani 1 1 d . .
O2 O 0.0571(3) 0.4020(3) 0.05177(8) 0.0618(14) Uani 1 1 d . .
O3 O 0.0443(3) 0.6253(4) 0.12077(9) 0.0692(15) Uani 1 1 d . .
O4 O 0.1378(4) 0.7423(4) 0.14222(8) 0.0671(15) Uani 1 1 d . .
C1 C 0.1262(7) 0.5511(7) 0.02029(14) 0.076(3) Uani 1 1 d . .
H1A H 0.0964 0.4914 0.0158 0.092 Uiso 1 1 calc R .
H1B H 0.1885 0.5747 0.0188 0.092 Uiso 1 1 calc R .
C2 C 0.0976(9) 0.6038(7) 0.00957(14) 0.106(4) Uani 1 1 d . .
H2A H 0.1105 0.6028 -0.0034 0.159 Uiso 1 1 calc R .
H2B H 0.1278 0.6629 0.0140 0.159 Uiso 1 1 calc R .
H2C H 0.0359 0.5799 0.0111 0.159 Uiso 1 1 calc R .
C3 C -0.0151(6) 0.6494(6) 0.11355(17) 0.083(3) Uani 1 1 d . .
H3A H -0.0002 0.6690 0.1008 0.100 Uiso 1 1 calc R .
H3B H -0.0130 0.6965 0.1208 0.100 Uiso 1 1 calc R .
C4 C 0.2127(6) 0.8187(9) 0.14955(16) 0.101(4) Uani 1 1 d . .
H4A H 0.2516 0.8017 0.1553 0.121 Uiso 1 1 calc R .
H4B H 0.2440 0.8582 0.1394 0.121 Uiso 1 1 calc R .
C5 C 0.1899(8) 0.8631(7) 0.16287(15) 0.088(3) Uani 1 1 d . .
H5A H 0.2418 0.9135 0.1673 0.131 Uiso 1 1 calc R .
H5B H 0.1601 0.8248 0.1731 0.131 Uiso 1 1 calc R .
H5C H 0.1523 0.8811 0.1572 0.131 Uiso 1 1 calc R .
C6 C -0.0363(6) 0.3641(8) 0.0537(2) 0.133(6) Uani 1 1 d . .
H6A H -0.0529 0.3433 0.0664 0.160 Uiso 1 1 calc R .
H6B H -0.0516 0.4090 0.0516 0.160 Uiso 1 1 calc R .
C7 C -0.0836(7) 0.2948(8) 0.0414(2) 0.120(4) Uani 1 1 d . .
H7A H -0.1449 0.2724 0.0432 0.179 Uiso 1 1 calc R .
H7B H -0.0702 0.2493 0.0437 0.179 Uiso 1 1 calc R .
H7C H -0.0680 0.3151 0.0288 0.179 Uiso 1 1 calc R .
C8 C -0.1021(7) 0.5731(8) 0.1144(3) 0.150(7) Uani 1 1 d . .
H8A H -0.1437 0.5878 0.1095 0.226 Uiso 1 1 calc R .
H8B H -0.1164 0.5543 0.1271 0.226 Uiso 1 1 calc R .
H8C H -0.1036 0.5270 0.1071 0.226 Uiso 1 1 calc R .
P3 P 0.3333 0.6667 -0.02283(10) 0.131(3) Uani 1 3 d S .
F1 F 0.2800(11) 0.5850(12) -0.0103(2) 0.303(11) Uani 1 1 d . .
F2 F 0.3519(11) 0.6078(9) -0.0344(3) 0.278(9) Uani 1 1 d . .
H0 H 0.3333 0.6667 0.0925(17) 0.050 Uiso 1 3 d S .
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'
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
P1 Se1 Cu6 110.56(18) . .
P1 Se1 Cu3 96.29(5) . .
Cu6 Se1 Cu3 87.32(19) . .
P1 Se1 Cu7 94.59(17) . .
Cu6 Se1 Cu7 76.7(10) . .
Cu3 Se1 Cu7 12.0(11) . .
P1 Se1 Cu2 101.89(6) . .
Cu6 Se1 Cu2 21.81(15) . .
Cu3 Se1 Cu2 67.84(9) . .
Cu7 Se1 Cu2 56.4(10) . .
P2 Se2 Cu8 112.70(15) . .
P2 Se2 Cu1 100.18(7) . .
Cu8 Se2 Cu1 87.2(3) . .
P2 Se2 Cu4 102.54(6) . .
Cu8 Se2 Cu4 24.9(4) . .
Cu1 Se2 Cu4 65.82(5) . .
P2 Se2 Cu5 96.9(3) . .
Cu8 Se2 Cu5 69.5(5) . .
Cu1 Se2 Cu5 20.6(4) . .
Cu4 Se2 Cu5 46.3(4) . .
P2 Se3 Cu6 103.55(19) 2_665 .
P2 Se3 Cu1 103.67(6) 2_665 .
Cu6 Se3 Cu1 86.14(17) . .
P2 Se3 Cu2 96.90(6) 2_665 .
Cu6 Se3 Cu2 21.86(15) . .
Cu1 Se3 Cu2 67.17(4) . .
P2 Se3 Cu5 97.3(3) 2_665 .
Cu6 Se3 Cu5 69.1(4) . .
Cu1 Se3 Cu5 19.8(4) . .
Cu2 Se3 Cu5 48.6(4) . .
P1 Se4 Cu6 100.31(18) 2_665 .
P1 Se4 Cu1 106.88(6) 2_665 2_665
Cu6 Se4 Cu1 87.61(16) . 2_665
P1 Se4 Cu2 95.56(6) 2_665 .
Cu6 Se4 Cu2 22.00(15) . .
Cu1 Se4 Cu2 68.26(4) 2_665 .
P1 Se4 Cu5 100.6(3) 2_665 2_665
Cu6 Se4 Cu5 69.7(4) . 2_665
Cu1 Se4 Cu5 20.0(4) 2_665 2_665
Cu2 Se4 Cu5 49.1(4) . 2_665
Se3 Cu1 Se4 119.39(5) . 3_565
Se3 Cu1 Se2 121.43(6) . .
Se4 Cu1 Se2 117.78(5) 3_565 .
Se3 Cu1 Cu4 98.62(4) . .
Se4 Cu1 Cu4 121.82(6) 3_565 .
Se2 Cu1 Cu4 59.63(5) . .
Se3 Cu1 Cu2 59.28(4) . .
Se4 Cu1 Cu2 97.73(5) 3_565 .
Se2 Cu1 Cu2 123.33(6) . .
Cu4 Cu1 Cu2 64.32(5) . .
Se3 Cu1 Cu2 125.70(6) . 3_565
Se4 Cu1 Cu2 58.57(4) 3_565 3_565
Se2 Cu1 Cu2 94.30(5) . 3_565
Cu4 Cu1 Cu2 63.63(5) . 3_565
Cu2 Cu1 Cu2 67.15(6) . 3_565
Se3 Cu2 Se4 100.23(5) . .
Se3 Cu2 Se1 99.53(5) . .
Se4 Cu2 Se1 101.32(5) . .
Se3 Cu2 Cu1 53.55(3) . .
Se4 Cu2 Cu1 146.92(5) . .
Se1 Cu2 Cu1 102.73(5) . .
Se3 Cu2 Cu3 147.31(5) . .
Se4 Cu2 Cu3 102.91(4) . .
Se1 Cu2 Cu3 53.45(5) . .
Cu1 Cu2 Cu3 109.61(5) . .
Se3 Cu2 Cu1 104.18(5) . 2_665
Se4 Cu2 Cu1 53.18(3) . 2_665
Se1 Cu2 Cu1 147.65(5) . 2_665
Cu1 Cu2 Cu1 109.00(6) . 2_665
Cu3 Cu2 Cu1 108.13(5) . 2_665
Se3 Cu2 Cu4 90.22(5) . .
Se4 Cu2 Cu4 109.69(4) . .
Se1 Cu2 Cu4 145.25(5) . .
Cu1 Cu2 Cu4 57.34(4) . .
Cu3 Cu2 Cu4 103.21(7) . .
Cu1 Cu2 Cu4 56.82(4) 2_665 .
Se3 Cu2 Cu2 110.24(5) . 3_565
Se4 Cu2 Cu2 146.55(5) . 3_565
Se1 Cu2 Cu2 87.25(4) . 3_565
Cu1 Cu2 Cu2 57.23(4) . 3_565
Cu3 Cu2 Cu2 56.74(5) . 3_565
Cu1 Cu2 Cu2 104.49(4) 2_665 3_565
Cu4 Cu2 Cu2 58.18(3) . 3_565
Se3 Cu2 Cu2 147.90(3) . 2_665
Se4 Cu2 Cu2 86.84(5) . 2_665
Se1 Cu2 Cu2 109.80(3) . 2_665
Cu1 Cu2 Cu2 105.78(4) . 2_665
Cu3 Cu2 Cu2 56.74(5) . 2_665
Cu1 Cu2 Cu2 55.62(4) 2_665 2_665
Cu4 Cu2 Cu2 58.18(3) . 2_665
Cu2 Cu2 Cu2 60.001(1) 3_565 2_665
Se3 Cu2 H0 118(3) . .
Se4 Cu2 H0 116.7(3) . .
Se1 Cu2 H0 118(3) . .
Cu1 Cu2 H0 70.1(18) . .
Cu3 Cu2 H0 71(4) . .
Cu1 Cu2 H0 68.8(17) 2_665 .
Cu4 Cu2 H0 32(4) . .
Cu2 Cu2 H0 35.7(18) 3_565 .
Cu2 Cu2 H0 35.7(18) 2_665 .
Se1 Cu3 Se1 119.48(2) 3_565 2_665
Se1 Cu3 Se1 119.48(2) 3_565 .
Se1 Cu3 Se1 119.48(2) 2_665 .
Se1 Cu3 Cu2 124.70(12) 3_565 .
Se1 Cu3 Cu2 96.78(8) 2_665 .
Se1 Cu3 Cu2 58.71(5) . .
Se1 Cu3 Cu2 58.71(5) 3_565 3_565
Se1 Cu3 Cu2 124.70(12) 2_665 3_565
Se1 Cu3 Cu2 96.79(8) . 3_565
Cu2 Cu3 Cu2 66.52(9) . 3_565
Se1 Cu3 Cu2 96.79(8) 3_565 2_665
Se1 Cu3 Cu2 58.71(5) 2_665 2_665
Se1 Cu3 Cu2 124.70(12) . 2_665
Cu2 Cu3 Cu2 66.52(9) . 2_665
Cu2 Cu3 Cu2 66.52(9) 3_565 2_665
Se2 Cu4 Se2 95.46(7) . 2_665
Se2 Cu4 Se2 95.46(7) . 3_565
Se2 Cu4 Se2 95.46(7) 2_665 3_565
Se2 Cu4 Cu1 54.55(3) . .
Se2 Cu4 Cu1 100.45(3) 2_665 .
Se2 Cu4 Cu1 146.99(5) 3_565 .
Se2 Cu4 Cu1 100.45(3) . 3_565
Se2 Cu4 Cu1 146.99(5) 2_665 3_565
Se2 Cu4 Cu1 54.55(3) 3_565 3_565
Cu1 Cu4 Cu1 112.36(5) . 3_565
Se2 Cu4 Cu1 146.99(5) . 2_665
Se2 Cu4 Cu1 54.56(3) 2_665 2_665
Se2 Cu4 Cu1 100.45(3) 3_565 2_665
Cu1 Cu4 Cu1 112.36(5) . 2_665
Cu1 Cu4 Cu1 112.36(5) 3_565 2_665
Se2 Cu4 Cu2 88.75(3) . 3_565
Se2 Cu4 Cu2 151.34(6) 2_665 3_565
Se2 Cu4 Cu2 112.39(4) 3_565 3_565
Cu1 Cu4 Cu2 59.54(4) . 3_565
Cu1 Cu4 Cu2 58.34(4) 3_565 3_565
Cu1 Cu4 Cu2 111.10(8) 2_665 3_565
Se2 Cu4 Cu2 151.34(6) . 2_665
Se2 Cu4 Cu2 112.39(4) 2_665 2_665
Se2 Cu4 Cu2 88.75(3) 3_565 2_665
Cu1 Cu4 Cu2 111.10(8) . 2_665
Cu1 Cu4 Cu2 59.55(4) 3_565 2_665
Cu1 Cu4 Cu2 58.34(4) 2_665 2_665
Cu2 Cu4 Cu2 63.63(6) 3_565 2_665
Se2 Cu4 Cu2 112.39(4) . .
Se2 Cu4 Cu2 88.75(3) 2_665 .
Se2 Cu4 Cu2 151.34(6) 3_565 .
Cu1 Cu4 Cu2 58.34(4) . .
Cu1 Cu4 Cu2 111.10(8) 3_565 .
Cu1 Cu4 Cu2 59.54(4) 2_665 .
Cu2 Cu4 Cu2 63.63(6) 3_565 .
Cu2 Cu4 Cu2 63.63(6) 2_665 .
Se2 Cu4 H0 121.30(5) . .
Se2 Cu4 H0 121.30(5) 2_665 .
Se2 Cu4 H0 121.30(5) 3_565 .
Cu1 Cu4 H0 73.60(5) . .
Cu1 Cu4 H0 73.60(5) 3_565 .
Cu1 Cu4 H0 73.60(5) 2_665 .
Cu2 Cu4 H0 37.50(4) 3_565 .
Cu2 Cu4 H0 37.50(4) 2_665 .
Cu2 Cu4 H0 37.50(4) . .
Se2 Cu5 Se4 104.5(6) . 3_565
Se2 Cu5 Se3 106.5(6) . .
Se4 Cu5 Se3 102.7(6) 3_565 .
Se2 Cu5 Cu8 48.8(3) . .
Se4 Cu5 Cu8 146.4(5) 3_565 .
Se3 Cu5 Cu8 104.6(4) . .
Se2 Cu5 Cu6 147.3(5) . .
Se4 Cu5 Cu6 101.8(4) 3_565 .
Se3 Cu5 Cu6 48.3(3) . .
Cu8 Cu5 Cu6 110.9(6) . .
Se2 Cu5 Cu6 101.8(4) . 3_565
Se4 Cu5 Cu6 50.0(3) 3_565 3_565
Se3 Cu5 Cu6 145.3(5) . 3_565
Cu8 Cu5 Cu6 109.1(6) . 3_565
Cu6 Cu5 Cu6 110.0(6) . 3_565
Se2 Cu5 Cu5 83.1(5) . 3_565
Se4 Cu5 Cu5 106.7(6) 3_565 3_565
Se3 Cu5 Cu5 145.7(6) . 3_565
Cu8 Cu5 Cu5 56.8(4) . 3_565
Cu6 Cu5 Cu5 107.5(5) . 3_565
Cu6 Cu5 Cu5 56.9(5) 3_565 3_565
Se2 Cu5 Cu5 105.4(4) . 2_665
Se4 Cu5 Cu5 145.1(4) 3_565 2_665
Se3 Cu5 Cu5 85.7(6) . 2_665
Cu8 Cu5 Cu5 56.8(4) . 2_665
Cu6 Cu5 Cu5 58.9(5) . 2_665
Cu6 Cu5 Cu5 105.9(5) 3_565 2_665
Cu5 Cu5 Cu5 59.999(3) 3_565 2_665
Se2 Cu5 H0 113(3) . .
Se4 Cu5 H0 115(3) 3_565 .
Se3 Cu5 H0 114.8(8) . .
Cu8 Cu5 H0 70(4) . .
Cu6 Cu5 H0 72(2) . .
Cu6 Cu5 H0 70.7(19) 3_565 .
Cu5 Cu5 H0 35.2(18) 3_565 .
Cu5 Cu5 H0 35.2(18) 2_665 .
Se3 Cu6 Se1 120.0(3) . .
Se3 Cu6 Se4 118.6(3) . .
Se1 Cu6 Se4 118.6(3) . .
Se3 Cu6 Cu5 62.6(4) . .
Se1 Cu6 Cu5 98.3(3) . .
Se4 Cu6 Cu5 124.0(5) . .
Se3 Cu6 Cu5 97.9(3) . 2_665
Se1 Cu6 Cu5 125.5(5) . 2_665
Se4 Cu6 Cu5 60.2(4) . 2_665
Cu5 Cu6 Cu5 64.2(8) . 2_665
Se3 Cu6 Cu7 132.5(6) . .
Se1 Cu6 Cu7 55.0(7) . .
Se4 Cu6 Cu7 95.9(2) . .
Cu5 Cu6 Cu7 71.3(8) . .
Cu5 Cu6 Cu7 70.5(8) 2_665 .
Se1 Cu7 Se1 112.5(9) 3_565 2_665
Se1 Cu7 Se1 112.5(9) 3_565 .
Se1 Cu7 Se1 112.5(9) 2_665 .
Se1 Cu7 Cu6 144.7(6) 3_565 .
Se1 Cu7 Cu6 102.7(3) 2_665 .
Se1 Cu7 Cu6 48.2(3) . .
Se1 Cu7 Cu6 48.2(3) 3_565 3_565
Se1 Cu7 Cu6 144.7(6) 2_665 3_565
Se1 Cu7 Cu6 102.7(3) . 3_565
Cu6 Cu7 Cu6 101.9(11) . 3_565
Se1 Cu7 Cu6 102.7(3) 3_565 2_665
Se1 Cu7 Cu6 48.2(3) 2_665 2_665
Se1 Cu7 Cu6 144.7(6) . 2_665
Cu6 Cu7 Cu6 101.9(11) . 2_665
Cu6 Cu7 Cu6 101.9(11) 3_565 2_665
Se2 Cu8 Se2 118.78(15) 2_665 .
Se2 Cu8 Se2 118.78(15) 2_665 3_565
Se2 Cu8 Se2 118.78(15) . 3_565
Se2 Cu8 Cu5 96.9(4) 2_665 .
Se2 Cu8 Cu5 61.7(4) . .
Se2 Cu8 Cu5 127.8(6) 3_565 .
Se2 Cu8 Cu5 127.8(6) 2_665 3_565
Se2 Cu8 Cu5 96.9(4) . 3_565
Se2 Cu8 Cu5 61.7(4) 3_565 3_565
Cu5 Cu8 Cu5 66.4(8) . 3_565
Se2 Cu8 Cu5 61.7(4) 2_665 2_665
Se2 Cu8 Cu5 127.8(6) . 2_665
Se2 Cu8 Cu5 96.9(4) 3_565 2_665
Cu5 Cu8 Cu5 66.4(8) . 2_665
Cu5 Cu8 Cu5 66.4(8) 3_565 2_665
O2 P1 O1 106.8(3) . .
O2 P1 Se1 104.3(2) . .
O1 P1 Se1 111.5(2) . .
O2 P1 Se4 111.7(2) . 3_565
O1 P1 Se4 102.3(2) . 3_565
Se1 P1 Se4 119.67(8) . 3_565
O4 P2 O3 102.2(3) . .
O4 P2 Se2 111.0(2) . .
O3 P2 Se2 103.1(2) . .
O4 P2 Se3 110.1(2) . 3_565
O3 P2 Se3 110.4(2) . 3_565
Se2 P2 Se3 118.58(8) . 3_565
C1 O1 P1 122.4(5) . .
C6 O2 P1 123.3(6) . .
C3 O3 P2 124.8(6) . .
C4 O4 P2 122.4(6) . .
O1 C1 C2 108.5(8) . .
O1 C1 H1A 110.0 . .
C2 C1 H1A 110.0 . .
O1 C1 H1B 110.0 . .
C2 C1 H1B 110.0 . .
H1A C1 H1B 108.4 . .
C1 C2 H2A 109.5 . .
C1 C2 H2B 109.5 . .
H2A C2 H2B 109.5 . .
C1 C2 H2C 109.5 . .
H2A C2 H2C 109.5 . .
H2B C2 H2C 109.5 . .
O3 C3 C8 107.9(8) . .
O3 C3 H3A 110.1 . .
C8 C3 H3A 110.1 . .
O3 C3 H3B 110.1 . .
C8 C3 H3B 110.1 . .
H3A C3 H3B 108.4 . .
C5 C4 O4 112.6(9) . .
C5 C4 H4A 109.1 . .
O4 C4 H4A 109.1 . .
C5 C4 H4B 109.1 . .
O4 C4 H4B 109.1 . .
H4A C4 H4B 107.8 . .
C4 C5 H5A 109.5 . .
C4 C5 H5B 109.5 . .
H5A C5 H5B 109.5 . .
C4 C5 H5C 109.5 . .
H5A C5 H5C 109.5 . .
H5B C5 H5C 109.5 . .
C7 C6 O2 112.7(10) . .
C7 C6 H6A 109.0 . .
O2 C6 H6A 109.0 . .
C7 C6 H6B 109.0 . .
O2 C6 H6B 109.0 . .
H6A C6 H6B 107.8 . .
C6 C7 H7A 109.5 . .
C6 C7 H7B 109.5 . .
H7A C7 H7B 109.5 . .
C6 C7 H7C 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
C3 C8 H8A 109.5 . .
C3 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C3 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
F2 P3 F2 91.9(12) 3_565 2_665
F2 P3 F2 91.9(12) 3_565 .
F2 P3 F2 91.9(12) 2_665 .
F2 P3 F1 93.2(10) 3_565 .
F2 P3 F1 174.3(9) 2_665 .
F2 P3 F1 85.4(10) . .
F2 P3 F1 85.4(10) 3_565 3_565
F2 P3 F1 93.2(10) 2_665 3_565
F2 P3 F1 174.3(9) . 3_565
F1 P3 F1 89.8(11) . 3_565
F2 P3 F1 174.3(9) 3_565 2_665
F2 P3 F1 85.4(10) 2_665 2_665
F2 P3 F1 93.2(10) . 2_665
F1 P3 F1 89.8(11) . 2_665
F1 P3 F1 89.8(11) 3_565 2_665
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Se1 P1 2.1671(18) .
Se1 Cu6 2.254(7) .
Se1 Cu3 2.3845(8) .
Se1 Cu7 2.476(14) .
Se1 Cu2 2.5364(13) .
Se2 P2 2.163(2) .
Se2 Cu8 2.1722(19) .
Se2 Cu1 2.3855(14) .
Se2 Cu4 2.5264(14) .
Se2 Cu5 2.543(14) .
Se3 P2 2.179(2) 2_665
Se3 Cu6 2.203(7) .
Se3 Cu1 2.3571(13) .
Se3 Cu2 2.5192(13) .
Se3 Cu5 2.621(15) .
Se4 P1 2.176(2) 2_665
Se4 Cu6 2.301(7) .
Se4 Cu1 2.3710(14) 2_665
Se4 Cu2 2.5273(13) .
Se4 Cu5 2.607(14) 2_665
Cu1 Se4 2.3710(14) 3_565
Cu1 Cu4 2.6713(13) .
Cu1 Cu2 2.7006(16) .
Cu1 Cu2 2.7511(16) 3_565
Cu2 Cu3 2.749(3) .
Cu2 Cu1 2.7513(16) 2_665
Cu2 Cu4 2.860(2) .
Cu2 Cu2 3.015(2) 3_565
Cu2 Cu2 3.015(2) 2_665
Cu2 H0 1.86(4) .
Cu3 Se1 2.3845(8) 3_565
Cu3 Se1 2.3845(8) 2_665
Cu3 Cu2 2.749(3) 3_565
Cu3 Cu2 2.749(3) 2_665
Cu4 Se2 2.5264(14) 2_665
Cu4 Se2 2.5265(14) 3_565
Cu4 Cu1 2.6713(13) 3_565
Cu4 Cu1 2.6713(13) 2_665
Cu4 Cu2 2.860(2) 3_565
Cu4 Cu2 2.860(2) 2_665
Cu4 H0 1.63(12) .
Cu5 Se4 2.607(14) 3_565
Cu5 Cu8 2.705(18) .
Cu5 Cu6 2.759(15) .
Cu5 Cu6 2.817(15) 3_565
Cu5 Cu5 2.96(4) 3_565
Cu5 Cu5 2.96(4) 2_665
Cu5 H0 1.81(5) .
Cu6 Cu5 2.817(15) 2_665
Cu6 Cu7 2.94(2) .
Cu7 Se1 2.476(14) 3_565
Cu7 Se1 2.476(14) 2_665
Cu7 Cu6 2.94(2) 3_565
Cu7 Cu6 2.94(2) 2_665
Cu8 Se2 2.1721(19) 2_665
Cu8 Se2 2.1722(19) 3_565
Cu8 Cu5 2.705(18) 3_565
Cu8 Cu5 2.705(18) 2_665
P1 O2 1.562(5) .
P1 O1 1.573(5) .
P1 Se4 2.176(2) 3_565
P2 O4 1.555(5) .
P2 O3 1.584(6) .
P2 Se3 2.179(2) 3_565
O1 C1 1.453(11) .
O2 C6 1.447(10) .
O3 C3 1.415(10) .
O4 C4 1.439(12) .
C1 C2 1.481(13) .
C1 H1A 0.9700 .
C1 H1B 0.9700 .
C2 H2A 0.9600 .
C2 H2B 0.9600 .
C2 H2C 0.9600 .
C3 C8 1.454(14) .
C3 H3A 0.9700 .
C3 H3B 0.9700 .
C4 C5 1.419(14) .
C4 H4A 0.9700 .
C4 H4B 0.9700 .
C5 H5A 0.9600 .
C5 H5B 0.9600 .
C5 H5C 0.9600 .
C6 C7 1.402(15) .
C6 H6A 0.9700 .
C6 H6B 0.9700 .
C7 H7A 0.9600 .
C7 H7B 0.9600 .
C7 H7C 0.9600 .
C8 H8A 0.9600 .
C8 H8B 0.9600 .
C8 H8C 0.9600 .
P3 F2 1.494(13) 3_565
P3 F2 1.494(13) 2_665
P3 F2 1.494(13) .
P3 F1 1.559(13) .
P3 F1 1.559(13) 3_565
P3 F1 1.559(13) 2_665
