#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/62/7006271.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_7006271
loop_
_publ_author_name
'Shi, Weifeng'
'Shafaei-Fallah, Maryam'
'Rothenberger, Alexander'
_publ_section_title
;
 Novel P-Se anions and their copper complexes.
;
_journal_issue                   38
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4255
_journal_page_last               4257
_journal_paper_doi               10.1039/b711549k
_journal_year                    2007
_chemical_formula_sum            'C117.75 H112.5 Cl3.5 Cu6 P10 S2 Se8'
_chemical_formula_weight         3038.39
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 105.149(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.2102(5)
_cell_length_b                   25.3646(4)
_cell_length_c                   27.6197(7)
_cell_measurement_reflns_used    90986
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      54.23
_cell_measurement_theta_min      2.82
_cell_volume                     12314.1(5)
_computing_cell_refinement       'stoe x-area'
_computing_data_collection       'stoe x-area'
_computing_data_reduction        'stoe x-area'
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'stoe ipds 2'
_diffrn_measurement_method       rotation
_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  0.0850
_diffrn_reflns_av_sigmaI/netI    0.0719
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            84498
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.10
_diffrn_reflns_theta_min         1.41
_exptl_absorpt_coefficient_mu    3.668
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.639
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             6026
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.40
_refine_diff_density_max         3.352
_refine_diff_density_min         -1.769
_refine_diff_density_rms         0.143
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.961
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1043
_refine_ls_number_reflns         26923
_refine_ls_number_restraints     28
_refine_ls_restrained_S_all      0.961
_refine_ls_R_factor_all          0.0869
_refine_ls_R_factor_gt           0.0596
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0999P)²+15.7504P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1525
_refine_ls_wR_factor_ref         0.1667
_reflns_number_gt                19059
_reflns_number_total             26923
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b711549k.txt
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_original_formula_sum        'C117.75 H112.50 Cl3.50 Cu6 P10 S2 Se8'
_cod_database_code               7006271
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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 -0.15846(3) 0.31444(3) 0.63278(2) 0.03232(14) Uani 1 1 d . . .
Se2 Se -0.05750(4) 0.17060(3) 0.64069(2) 0.03383(14) Uani 1 1 d . . .
Se3 Se 0.05376(3) 0.27208(3) 0.71976(2) 0.02884(13) Uani 1 1 d . . .
Se4 Se 0.01737(3) 0.28564(2) 0.57442(2) 0.02629(12) Uani 1 1 d . . .
Se5 Se 0.43003(3) 0.29367(3) 0.65617(2) 0.03119(14) Uani 1 1 d . A .
Se6 Se 0.35145(3) 0.41969(3) 0.71716(2) 0.02824(13) Uani 1 1 d . . .
Se7 Se 0.27192(3) 0.29045(2) 0.73223(2) 0.02750(13) Uani 1 1 d . . .
Se8 Se 0.22012(3) 0.35425(2) 0.59951(2) 0.02636(12) Uani 1 1 d . . .
Cu1 Cu -0.10183(4) 0.24681(3) 0.58622(3) 0.03017(16) Uani 1 1 d . . .
Cu2 Cu -0.08986(4) 0.25164(4) 0.69323(3) 0.03538(18) Uani 1 1 d . . .
Cu3 Cu 0.04871(4) 0.33958(3) 0.65231(3) 0.02789(15) Uani 1 1 d . . .
Cu4 Cu 0.22572(4) 0.26758(3) 0.64073(3) 0.02763(15) Uani 1 1 d . A .
Cu5 Cu 0.35613(4) 0.37975(3) 0.63622(3) 0.02772(15) Uani 1 1 d . . .
Cu6 Cu 0.40499(4) 0.31888(4) 0.73374(3) 0.03473(18) Uani 1 1 d . . .
S1 S -0.11075(11) 0.44527(9) 0.61117(8) 0.0492(4) Uani 1 1 d . . .
P1 P -0.06700(9) 0.37562(7) 0.65013(7) 0.0354(4) Uani 1 1 d . . .
P2 P 0.05453(8) 0.20310(6) 0.67251(5) 0.0268(3) Uani 1 1 d . . .
P3 P 0.10890(8) 0.23113(6) 0.61341(5) 0.0260(3) Uani 1 1 d . . .
P4 P 0.33717(10) 0.23442(7) 0.63144(7) 0.0367(4) Uani 1 1 d . . .
P5 P 0.25225(8) 0.37534(6) 0.72336(5) 0.0257(3) Uani 1 1 d . . .
P6 P 0.15788(8) 0.38312(6) 0.65335(5) 0.0265(3) Uani 1 1 d . . .
P7 P -0.20303(9) 0.21729(7) 0.52623(6) 0.0285(3) Uani 1 1 d . . .
P8 P -0.12424(10) 0.21832(8) 0.75905(6) 0.0392(4) Uani 1 1 d . . .
P9 P 0.41018(9) 0.43066(7) 0.58726(6) 0.0300(3) Uani 1 1 d . . .
P10 P 0.48251(10) 0.32872(8) 0.81029(6) 0.0354(4) Uani 1 1 d . . .
C1 C -0.0790(2) 0.40584(16) 0.71067(12) 0.057(2) Uani 1 1 d G . .
C2 C -0.1502(2) 0.4223(2) 0.71431(13) 0.076(3) Uani 1 1 d G . .
H2 H -0.1943 0.4143 0.6882 0.091 Uiso 1 1 calc R . .
C3 C -0.1568(3) 0.4506(3) 0.75610(14) 0.075(3) Uani 1 1 d G . .
H3 H -0.2054 0.4619 0.7586 0.090 Uiso 1 1 calc R . .
C4 C -0.0923(3) 0.4623(2) 0.79424(13) 0.093(4) Uani 1 1 d G . .
H4 H -0.0968 0.4816 0.8228 0.111 Uiso 1 1 calc R . .
C5 C -0.0211(3) 0.4458(2) 0.79059(12) 0.087(4) Uani 1 1 d G . .
H5 H 0.0230 0.4538 0.8167 0.104 Uiso 1 1 calc R . .
C6 C -0.0145(2) 0.4176(2) 0.74881(12) 0.058(2) Uani 1 1 d G . .
H6 H 0.0341 0.4063 0.7463 0.069 Uiso 1 1 calc R . .
C7 C -0.0991(3) 0.44034(19) 0.54678(12) 0.0517(19) Uani 1 1 d G . .
C8 C -0.1465(3) 0.3915(2) 0.52073(12) 0.068(3) Uani 1 1 d G . .
H8A H -0.1628 0.3973 0.4844 0.102 Uiso 1 1 calc R . .
H8B H -0.1912 0.3870 0.5338 0.102 Uiso 1 1 calc R . .
H8C H -0.1148 0.3597 0.5278 0.102 Uiso 1 1 calc R . .
C9 C -0.1450(4) 0.4895(2) 0.52135(14) 0.075(3) Uani 1 1 d G . .
H9A H -0.1318 0.5200 0.5437 0.112 Uiso 1 1 calc R . .
H9B H -0.1996 0.4823 0.5147 0.112 Uiso 1 1 calc R . .
H9C H -0.1323 0.4970 0.4897 0.112 Uiso 1 1 calc R . .
C10 C -0.0163(3) 0.4382(3) 0.54661(14) 0.065(2) Uani 1 1 d G . .
H10A H -0.0123 0.4365 0.5119 0.098 Uiso 1 1 calc R . .
H10B H 0.0075 0.4069 0.5650 0.098 Uiso 1 1 calc R . .
H10C H 0.0097 0.4699 0.5628 0.098 Uiso 1 1 calc R . .
C11 C 0.1133(2) 0.15050(15) 0.70697(15) 0.0281(12) Uani 1 1 d G . .
H11 H 0.0840 0.1781 0.6880 0.034 Uiso 1 1 calc R . .
C12 C 0.1712(3) 0.16223(14) 0.74947(19) 0.056(2) Uani 1 1 d G . .
H12 H 0.1815 0.1979 0.7596 0.067 Uiso 1 1 calc R . .
C13 C 0.2141(3) 0.12184(19) 0.7772(2) 0.099(5) Uani 1 1 d G . .
H13 H 0.2536 0.1299 0.8062 0.119 Uiso 1 1 calc R . .
C14 C 0.1990(3) 0.06971(17) 0.76239(19) 0.054(2) Uani 1 1 d G . .
H14 H 0.2282 0.0421 0.7813 0.065 Uiso 1 1 calc R . .
C15 C 0.1411(3) 0.05797(13) 0.71989(18) 0.0433(16) Uani 1 1 d G . .
H15 H 0.1307 0.0223 0.7098 0.052 Uiso 1 1 calc R . .
C16 C 0.0982(3) 0.09837(17) 0.69217(15) 0.056(2) Uani 1 1 d G . .
H16 H 0.0586 0.0903 0.6631 0.067 Uiso 1 1 calc R . .
C17 C 0.1015(2) 0.17177(14) 0.57437(14) 0.0301(12) Uani 1 1 d G . .
C18 C 0.1571(3) 0.13334(19) 0.59003(15) 0.051(2) Uani 1 1 d G . .
H18 H 0.1957 0.1379 0.6204 0.061 Uiso 1 1 calc R . .
C19 C 0.1561(3) 0.08822(18) 0.5613(2) 0.073(3) Uani 1 1 d G . .
H19 H 0.1941 0.0620 0.5720 0.087 Uiso 1 1 calc R . .
C20 C 0.0996(3) 0.08153(16) 0.51692(18) 0.054(2) Uani 1 1 d G . .
H20 H 0.0989 0.0507 0.4973 0.065 Uiso 1 1 calc R . .
C21 C 0.0440(2) 0.11995(18) 0.50126(13) 0.0380(15) Uani 1 1 d G . .
H21 H 0.0054 0.1154 0.4709 0.046 Uiso 1 1 calc R . .
C22 C 0.0450(2) 0.16507(15) 0.52998(14) 0.0340(13) Uani 1 1 d G . .
H22 H 0.0070 0.1913 0.5193 0.041 Uiso 1 1 calc R . .
C23 C 0.3873(4) 0.1799(3) 0.6793(3) 0.028(2) Uiso 0.50 1 d PG A 1
C24 C 0.4620(4) 0.1645(3) 0.6836(3) 0.037(3) Uiso 0.50 1 d PG A 1
H24 H 0.4928 0.1839 0.6670 0.044 Uiso 0.50 1 calc PR A 1
C25 C 0.4917(4) 0.1207(4) 0.7124(3) 0.044(3) Uiso 0.50 1 d PG A 1
H25 H 0.5428 0.1102 0.7153 0.053 Uiso 0.50 1 calc PR A 1
C26 C 0.4467(5) 0.0923(3) 0.7367(3) 0.043(3) Uiso 0.50 1 d PG A 1
H26 H 0.4670 0.0624 0.7564 0.052 Uiso 0.50 1 calc PR A 1
C27 C 0.3720(4) 0.1078(3) 0.7324(3) 0.037(3) Uiso 0.50 1 d PG A 1
H27 H 0.3412 0.0884 0.7490 0.044 Uiso 0.50 1 calc PR A 1
C28 C 0.3423(3) 0.1516(3) 0.7036(3) 0.024(2) Uiso 0.50 1 d PG A 1
H28 H 0.2913 0.1621 0.7007 0.029 Uiso 0.50 1 calc PR A 1
S2 S 0.35914(17) 0.18930(12) 0.57235(10) 0.0280(6) Uiso 0.50 1 d PD A 1
C29 C 0.3128(6) 0.2253(4) 0.5138(4) 0.028(2) Uiso 0.50 1 d PD A 1
C30 C 0.2283(7) 0.2257(6) 0.5048(5) 0.048(3) Uiso 0.50 1 d PD A 1
H30A H 0.2153 0.2313 0.5367 0.071 Uiso 0.50 1 calc PR A 1
H30B H 0.2075 0.1919 0.4904 0.071 Uiso 0.50 1 calc PR A 1
H30C H 0.2067 0.2542 0.4815 0.071 Uiso 0.50 1 calc PR A 1
C31 C 0.3368(9) 0.1971(6) 0.4705(4) 0.052(4) Uiso 0.50 1 d PD A 1
H31A H 0.3261 0.1593 0.4715 0.077 Uiso 0.50 1 calc PR A 1
H31B H 0.3913 0.2024 0.4744 0.077 Uiso 0.50 1 calc PR A 1
H31C H 0.3080 0.2118 0.4383 0.077 Uiso 0.50 1 calc PR A 1
C32 C 0.3424(8) 0.2818(5) 0.5180(5) 0.047(3) Uiso 0.50 1 d PD A 1
H32A H 0.3269 0.2988 0.4851 0.071 Uiso 0.50 1 calc PR A 1
H32B H 0.3980 0.2815 0.5298 0.071 Uiso 0.50 1 calc PR A 1
H32C H 0.3212 0.3013 0.5419 0.071 Uiso 0.50 1 calc PR A 1
C23A C 0.3169(10) 0.2180(7) 0.5652(5) 0.141(13) Uiso 0.50 1 d PG A 2
C24A C 0.3614(6) 0.2547(5) 0.5484(4) 0.029(2) Uiso 0.50 1 d PG A 2
H24A H 0.3950 0.2770 0.5718 0.034 Uiso 0.50 1 calc PR A 2
C25A C 0.3567(11) 0.2588(7) 0.4975(5) 0.19(2) Uiso 0.50 1 d PG A 2
H25A H 0.3871 0.2839 0.4861 0.230 Uiso 0.50 1 calc PR A 2
C26A C 0.3076(14) 0.2262(10) 0.4634(4) 0.124(11) Uiso 0.50 1 d PG A 2
H26A H 0.3044 0.2290 0.4286 0.149 Uiso 0.50 1 calc PR A 2
C27A C 0.2631(11) 0.1895(8) 0.4801(7) 0.126(11) Uiso 0.50 1 d PG A 2
H27A H 0.2296 0.1673 0.4568 0.151 Uiso 0.50 1 calc PR A 2
C28A C 0.2678(11) 0.1854(7) 0.5310(8) 0.106(9) Uiso 0.50 1 d PG A 2
H28A H 0.2374 0.1603 0.5425 0.128 Uiso 0.50 1 calc PR A 2
S2A S 0.3474(4) 0.1622(3) 0.6658(2) 0.0819(15) Uiso 0.50 1 d PD A 2
C29A C 0.4263(13) 0.1223(11) 0.6537(11) 0.152(14) Uiso 0.50 1 d PD A 2
C30A C 0.453(3) 0.0832(17) 0.6970(17) 0.28(2) Uiso 0.50 1 d PD A 2
H30D H 0.4760 0.0524 0.6853 0.425 Uiso 0.50 1 calc PR A 2
H30E H 0.4093 0.0719 0.7089 0.425 Uiso 0.50 1 calc PR A 2
H30F H 0.4906 0.1002 0.7245 0.425 Uiso 0.50 1 calc PR A 2
C31A C 0.396(2) 0.0906(18) 0.6054(16) 0.28(2) Uiso 0.50 1 d PD A 2
H31D H 0.4214 0.1022 0.5801 0.425 Uiso 0.50 1 calc PR A 2
H31E H 0.3410 0.0963 0.5929 0.425 Uiso 0.50 1 calc PR A 2
H31F H 0.4061 0.0530 0.6123 0.425 Uiso 0.50 1 calc PR A 2
C32A C 0.4899(15) 0.1572(18) 0.649(2) 0.28(2) Uiso 0.50 1 d PD A 2
H32D H 0.5164 0.1711 0.6818 0.425 Uiso 0.50 1 calc PR A 2
H32E H 0.4693 0.1865 0.6261 0.425 Uiso 0.50 1 calc PR A 2
H32F H 0.5256 0.1369 0.6351 0.425 Uiso 0.50 1 calc PR A 2
C33 C 0.2176(3) 0.40095(16) 0.77485(13) 0.0298(12) Uani 1 1 d G . .
C34 C 0.2241(3) 0.45455(15) 0.78559(16) 0.0458(17) Uani 1 1 d G . .
H34 H 0.2452 0.4775 0.7656 0.055 Uiso 1 1 calc R . .
C35 C 0.1998(3) 0.47458(13) 0.82561(18) 0.0458(17) Uani 1 1 d G . .
H35 H 0.2042 0.5112 0.8330 0.055 Uiso 1 1 calc R . .
C36 C 0.1689(3) 0.44100(18) 0.85488(15) 0.0430(16) Uani 1 1 d G . .
H36 H 0.1523 0.4547 0.8822 0.052 Uiso 1 1 calc R . .
C37 C 0.1624(3) 0.38740(16) 0.84414(15) 0.0462(18) Uani 1 1 d G . .
H37 H 0.1413 0.3645 0.8641 0.055 Uiso 1 1 calc R . .
C38 C 0.1867(3) 0.36738(13) 0.80413(16) 0.0364(14) Uani 1 1 d G . .
H38 H 0.1823 0.3307 0.7968 0.044 Uiso 1 1 calc R . .
C39 C 0.1520(2) 0.45528(13) 0.64654(18) 0.0347(13) Uani 1 1 d G . .
C40 C 0.0953(3) 0.48036(18) 0.6632(2) 0.054(2) Uani 1 1 d G . .
H40 H 0.0645 0.4607 0.6797 0.065 Uiso 1 1 calc R . .
C41 C 0.0835(3) 0.53424(19) 0.6558(3) 0.077(3) Uani 1 1 d G . .
H41 H 0.0448 0.5514 0.6672 0.093 Uiso 1 1 calc R . .
C42 C 0.1285(3) 0.56304(13) 0.6317(3) 0.064(3) Uani 1 1 d G . .
H42 H 0.1205 0.5999 0.6267 0.077 Uiso 1 1 calc R . .
C43 C 0.1853(3) 0.53797(17) 0.6151(2) 0.054(2) Uani 1 1 d G . .
H43 H 0.2160 0.5577 0.5986 0.065 Uiso 1 1 calc R . .
C44 C 0.1970(2) 0.48409(18) 0.62247(17) 0.0400(15) Uani 1 1 d G . .
H44 H 0.2358 0.4670 0.6111 0.048 Uiso 1 1 calc R . .
C45 C -0.2925(2) 0.23321(19) 0.54237(17) 0.0343(13) Uani 1 1 d G . .
C46 C -0.3355(3) 0.27726(19) 0.52275(17) 0.052(2) Uani 1 1 d G . .
H46 H -0.3192 0.2998 0.5001 0.063 Uiso 1 1 calc R . .
C47 C -0.4022(3) 0.2883(2) 0.5362(2) 0.081(4) Uani 1 1 d G . .
H47 H -0.4316 0.3184 0.5228 0.097 Uiso 1 1 calc R . .
C48 C -0.4260(3) 0.2553(3) 0.5694(2) 0.076(3) Uani 1 1 d G . .
H48 H -0.4717 0.2629 0.5786 0.091 Uiso 1 1 calc R . .
C49 C -0.3831(3) 0.2113(2) 0.5890(2) 0.073(3) Uani 1 1 d G . .
H49 H -0.3994 0.1887 0.6116 0.088 Uiso 1 1 calc R . .
C50 C -0.3164(3) 0.20022(18) 0.5755(2) 0.055(2) Uani 1 1 d G . .
H50 H -0.2870 0.1701 0.5889 0.065 Uiso 1 1 calc R . .
C51 C -0.2121(2) 0.14520(12) 0.51600(16) 0.0325(13) Uani 1 1 d G . .
C52 C -0.14536(19) 0.11580(17) 0.52754(17) 0.0380(15) Uani 1 1 d G . .
H52 H -0.0976 0.1330 0.5389 0.046 Uiso 1 1 calc R . .
C53 C -0.1485(2) 0.06126(17) 0.52252(19) 0.0486(18) Uani 1 1 d G . .
H53 H -0.1029 0.0412 0.5304 0.058 Uiso 1 1 calc R . .
C54 C -0.2184(3) 0.03612(13) 0.5059(2) 0.054(2) Uani 1 1 d G . .
H54 H -0.2206 -0.0012 0.5025 0.065 Uiso 1 1 calc R . .
C55 C -0.2852(2) 0.06552(17) 0.49440(19) 0.0477(18) Uani 1 1 d G . .
H55 H -0.3329 0.0483 0.4831 0.057 Uiso 1 1 calc R . .
C56 C -0.28200(19) 0.12006(17) 0.49942(17) 0.0397(15) Uani 1 1 d G . .
H56 H -0.3276 0.1402 0.4915 0.048 Uiso 1 1 calc R . .
C57 C -0.2170(2) 0.24252(19) 0.46211(11) 0.0344(14) Uani 1 1 d G . .
C58 C -0.2848(2) 0.2357(2) 0.42529(15) 0.0412(16) Uani 1 1 d G . .
H58 H -0.3274 0.2204 0.4336 0.049 Uiso 1 1 calc R . .
C59 C -0.2902(2) 0.2515(2) 0.37627(13) 0.0477(18) Uani 1 1 d G . .
H59 H -0.3365 0.2468 0.3511 0.057 Uiso 1 1 calc R . .
C60 C -0.2277(3) 0.2740(2) 0.36407(12) 0.054(2) Uani 1 1 d G . .
H60 H -0.2314 0.2847 0.3306 0.065 Uiso 1 1 calc R . .
C61 C -0.1599(3) 0.2807(2) 0.40088(17) 0.054(2) Uani 1 1 d G . .
H61 H -0.1172 0.2961 0.3925 0.065 Uiso 1 1 calc R . .
C62 C -0.1545(2) 0.2650(2) 0.44990(15) 0.0436(16) Uani 1 1 d G . .
H62 H -0.1082 0.2696 0.4751 0.052 Uiso 1 1 calc R . .
C63 C -0.22229(19) 0.2311(2) 0.76096(16) 0.0409(16) Uani 1 1 d G . .
C64 C -0.2457(2) 0.2263(3) 0.80480(13) 0.054(2) Uani 1 1 d G . .
H64 H -0.2094 0.2196 0.8358 0.065 Uiso 1 1 calc R . .
C65 C -0.3223(3) 0.2312(3) 0.80331(16) 0.061(2) Uani 1 1 d G . .
H65 H -0.3383 0.2280 0.8333 0.073 Uiso 1 1 calc R . .
C66 C -0.3754(2) 0.2410(3) 0.7580(2) 0.073(3) Uani 1 1 d G . .
H66 H -0.4278 0.2444 0.7570 0.088 Uiso 1 1 calc R . .
C67 C -0.3520(2) 0.2458(3) 0.71415(16) 0.064(2) Uani 1 1 d G . .
H67 H -0.3884 0.2525 0.6832 0.076 Uiso 1 1 calc R . .
C68 C -0.2755(2) 0.2408(2) 0.71564(14) 0.0446(17) Uani 1 1 d G . .
H68 H -0.2595 0.2441 0.6857 0.054 Uiso 1 1 calc R . .
C69 C -0.0689(3) 0.2446(2) 0.81893(15) 0.0500(19) Uani 1 1 d G . .
C70 C -0.0383(4) 0.2133(2) 0.8606(2) 0.066(3) Uani 1 1 d G . .
H70 H -0.0432 0.1760 0.8582 0.079 Uiso 1 1 calc R . .
C71 C -0.0004(4) 0.2365(3) 0.90583(18) 0.089(4) Uani 1 1 d G . .
H71 H 0.0206 0.2151 0.9343 0.106 Uiso 1 1 calc R . .
C72 C 0.0069(4) 0.2910(3) 0.90937(19) 0.078(3) Uani 1 1 d G . .
H72 H 0.0328 0.3068 0.9403 0.094 Uiso 1 1 calc R . .
C73 C -0.0238(4) 0.3223(2) 0.8677(3) 0.095(4) Uani 1 1 d G . .
H73 H -0.0188 0.3595 0.8701 0.114 Uiso 1 1 calc R . .
C74 C -0.0617(4) 0.2991(2) 0.8225(2) 0.074(3) Uani 1 1 d G . .
H74 H -0.0826 0.3205 0.7940 0.089 Uiso 1 1 calc R . .
C75 C -0.1152(3) 0.14596(17) 0.7676(2) 0.0481(18) Uani 1 1 d G . .
C76 C -0.1732(3) 0.1148(2) 0.7764(2) 0.059(2) Uani 1 1 d G . .
H76 H -0.2195 0.1306 0.7787 0.070 Uiso 1 1 calc R . .
C77 C -0.1635(4) 0.0606(2) 0.7820(3) 0.073(3) Uani 1 1 d G . .
H77 H -0.2031 0.0394 0.7880 0.087 Uiso 1 1 calc R . .
C78 C -0.0957(5) 0.03752(18) 0.7787(3) 0.081(3) Uani 1 1 d G . .
H78 H -0.0891 0.0005 0.7824 0.098 Uiso 1 1 calc R . .
C79 C -0.0378(3) 0.0686(2) 0.7698(3) 0.080(3) Uani 1 1 d G . .
H79 H 0.0085 0.0528 0.7675 0.096 Uiso 1 1 calc R . .
C80 C -0.0475(3) 0.1229(2) 0.7643(2) 0.063(2) Uani 1 1 d G . .
H80 H -0.0079 0.1441 0.7582 0.075 Uiso 1 1 calc R . .
C81 C 0.3870(3) 0.50162(14) 0.58186(16) 0.0347(14) Uani 1 1 d G . .
C82 C 0.3897(3) 0.52878(18) 0.62601(13) 0.052(2) Uani 1 1 d G . .
H82 H 0.3996 0.5103 0.6570 0.062 Uiso 1 1 calc R . .
C83 C 0.3780(4) 0.58296(18) 0.62486(16) 0.066(3) Uani 1 1 d G . .
H83 H 0.3798 0.6015 0.6550 0.079 Uiso 1 1 calc R . .
C84 C 0.3635(4) 0.60999(14) 0.5796(2) 0.057(2) Uani 1 1 d G . .
H84 H 0.3555 0.6470 0.5788 0.068 Uiso 1 1 calc R . .
C85 C 0.3608(3) 0.58283(18) 0.53543(16) 0.054(2) Uani 1 1 d G . .
H85 H 0.3510 0.6013 0.5045 0.065 Uiso 1 1 calc R . .
C86 C 0.3725(3) 0.52865(18) 0.53657(13) 0.0456(17) Uani 1 1 d G . .
H86 H 0.3707 0.5101 0.5064 0.055 Uiso 1 1 calc R . .
C87 C 0.3823(3) 0.4109(2) 0.52073(13) 0.0398(16) Uani 1 1 d G . .
C88 C 0.3049(2) 0.4058(3) 0.49808(17) 0.058(2) Uani 1 1 d G . .
H88 H 0.2691 0.4111 0.5172 0.070 Uiso 1 1 calc R . .
C89 C 0.2801(3) 0.3929(3) 0.44751(18) 0.078(3) Uani 1 1 d G . .
H89 H 0.2272 0.3894 0.4320 0.094 Uiso 1 1 calc R . .
C90 C 0.3325(4) 0.3851(3) 0.41959(13) 0.075(3) Uani 1 1 d G . .
H90 H 0.3155 0.3763 0.3850 0.090 Uiso 1 1 calc R . .
C91 C 0.4099(3) 0.3902(3) 0.44224(17) 0.061(2) Uani 1 1 d G . .
H91 H 0.4458 0.3849 0.4232 0.073 Uiso 1 1 calc R . .
C92 C 0.4348(2) 0.4031(2) 0.49281(17) 0.0448(17) Uani 1 1 d G . .
H92 H 0.4877 0.4066 0.5083 0.054 Uiso 1 1 calc R . .
C93 C 0.51508(18) 0.43267(18) 0.60133(19) 0.0352(14) Uani 1 1 d G . .
C94 C 0.5538(2) 0.47715(15) 0.5920(2) 0.0459(17) Uani 1 1 d G . .
H94 H 0.5269 0.5090 0.5815 0.055 Uiso 1 1 calc R . .
C95 C 0.6320(2) 0.47506(18) 0.5982(2) 0.053(2) Uani 1 1 d G . .
H95 H 0.6585 0.5055 0.5918 0.064 Uiso 1 1 calc R . .
C96 C 0.67143(18) 0.4285(2) 0.6136(2) 0.059(2) Uani 1 1 d G . .
H96 H 0.7249 0.4271 0.6178 0.071 Uiso 1 1 calc R . .
C97 C 0.6327(2) 0.38401(19) 0.6229(2) 0.062(2) Uani 1 1 d G . .
H97 H 0.6596 0.3522 0.6335 0.074 Uiso 1 1 calc R . .
C98 C 0.5545(2) 0.38610(16) 0.6168(2) 0.054(2) Uani 1 1 d G . .
H98 H 0.5280 0.3557 0.6231 0.064 Uiso 1 1 calc R . .
C99 C 0.4485(3) 0.37579(18) 0.85006(16) 0.0442(17) Uani 1 1 d G . .
C100 C 0.3899(3) 0.3607(2) 0.87076(18) 0.0471(18) Uani 1 1 d G . .
H100 H 0.3705 0.3258 0.8662 0.057 Uiso 1 1 calc R . .
C101 C 0.3596(3) 0.3968(3) 0.89821(19) 0.073(3) Uani 1 1 d G . .
H101 H 0.3196 0.3865 0.9124 0.087 Uiso 1 1 calc R . .
C102 C 0.3880(4) 0.4479(2) 0.9049(2) 0.083(4) Uani 1 1 d G . .
H102 H 0.3674 0.4725 0.9237 0.100 Uiso 1 1 calc R . .
C103 C 0.4467(4) 0.46295(16) 0.8842(2) 0.079(4) Uani 1 1 d G . .
H103 H 0.4661 0.4979 0.8888 0.095 Uiso 1 1 calc R . .
C104 C 0.4769(3) 0.4269(2) 0.85680(18) 0.059(2) Uani 1 1 d G . .
H104 H 0.5170 0.4372 0.8426 0.071 Uiso 1 1 calc R . .
C105 C 0.5778(2) 0.3522(3) 0.8122(2) 0.0486(18) Uani 1 1 d G . .
C106 C 0.6352(3) 0.3534(3) 0.85673(17) 0.072(3) Uani 1 1 d G . .
H106 H 0.6241 0.3448 0.8875 0.087 Uiso 1 1 calc R . .
C107 C 0.7088(3) 0.3672(4) 0.8562(3) 0.107(5) Uani 1 1 d G . .
H107 H 0.7480 0.3681 0.8866 0.129 Uiso 1 1 calc R . .
C108 C 0.7251(3) 0.3798(4) 0.8111(3) 0.122(6) Uani 1 1 d G . .
H108 H 0.7754 0.3893 0.8107 0.147 Uiso 1 1 calc R . .
C109 C 0.6677(4) 0.3786(4) 0.7666(2) 0.126(7) Uani 1 1 d G . .
H109 H 0.6789 0.3872 0.7358 0.151 Uiso 1 1 calc R . .
C110 C 0.5941(3) 0.3648(3) 0.76715(17) 0.076(3) Uani 1 1 d G . .
H110 H 0.5549 0.3640 0.7367 0.092 Uiso 1 1 calc R . .
C111 C 0.4997(3) 0.26807(16) 0.84914(16) 0.0410(15) Uani 1 1 d G . .
C112 C 0.4880(3) 0.22006(19) 0.82404(14) 0.0477(18) Uani 1 1 d G . .
H112 H 0.4679 0.2192 0.7887 0.057 Uiso 1 1 calc R . .
C113 C 0.5056(4) 0.17325(15) 0.8507(2) 0.064(3) Uani 1 1 d G . .
H113 H 0.4976 0.1404 0.8336 0.076 Uiso 1 1 calc R . .
C114 C 0.5350(4) 0.17445(18) 0.9025(2) 0.070(3) Uani 1 1 d G . .
H114 H 0.5470 0.1425 0.9207 0.084 Uiso 1 1 calc R . .
C115 C 0.5467(3) 0.2225(2) 0.92759(14) 0.065(2) Uani 1 1 d G . .
H115 H 0.5668 0.2233 0.9630 0.078 Uiso 1 1 calc R . .
C116 C 0.5291(3) 0.26928(18) 0.90091(16) 0.0469(17) Uani 1 1 d G . .
H116 H 0.5371 0.3021 0.9181 0.056 Uiso 1 1 calc R . .
C117 C 0.7065(7) 0.5653(5) 0.8582(5) 0.085(3) Uiso 1 1 d . . .
H11A H 0.7016 0.5792 0.8907 0.102 Uiso 1 1 calc R . .
H11B H 0.6693 0.5836 0.8308 0.102 Uiso 1 1 calc R . .
Cl1 Cl 0.8010(4) 0.5757(3) 0.8524(2) 0.1587(19) Uiso 1 1 d . . .
Cl2 Cl 0.6896(4) 0.4978(3) 0.8548(3) 0.175(2) Uiso 1 1 d . . .
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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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'
Cl Cl 0.1484 0.1585 '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 Cu2 95.06(5) . . ?
P1 Se1 Cu1 101.58(5) . . ?
Cu2 Se1 Cu1 72.32(3) . . ?
P2 Se2 Cu1 94.19(5) . . ?
P2 Se2 Cu2 78.72(5) . . ?
Cu1 Se2 Cu2 69.06(3) . . ?
P2 Se3 Cu3 96.17(5) . . ?
P2 Se3 Cu2 80.42(5) . . ?
Cu3 Se3 Cu2 95.07(3) . . ?
P3 Se4 Cu1 105.14(5) . . ?
P3 Se4 Cu3 87.10(5) . . ?
Cu1 Se4 Cu3 96.64(3) . . ?
P4 Se5 Cu6 98.50(5) . . ?
P4 Se5 Cu5 101.29(6) . . ?
Cu6 Se5 Cu5 75.58(3) . . ?
P5 Se6 Cu5 94.86(5) . . ?
P5 Se6 Cu6 76.69(5) . . ?
Cu5 Se6 Cu6 70.93(3) . . ?
P5 Se7 Cu4 96.47(5) . . ?
P5 Se7 Cu6 81.29(5) . . ?
Cu4 Se7 Cu6 98.65(3) . . ?
P6 Se8 Cu4 87.22(5) . . ?
P6 Se8 Cu5 105.55(5) . . ?
Cu4 Se8 Cu5 97.25(3) . . ?
P7 Cu1 Se2 105.26(5) . . ?
P7 Cu1 Se4 127.51(5) . . ?
Se2 Cu1 Se4 103.55(3) . . ?
P7 Cu1 Se1 103.63(5) . . ?
Se2 Cu1 Se1 109.66(3) . . ?
Se4 Cu1 Se1 106.59(4) . . ?
P7 Cu1 Cu2 126.10(5) . . ?
Se2 Cu1 Cu2 58.98(3) . . ?
Se4 Cu1 Cu2 106.31(3) . . ?
Se1 Cu1 Cu2 52.05(3) . . ?
P8 Cu2 Se1 127.51(6) . . ?
P8 Cu2 Se3 108.88(6) . . ?
Se1 Cu2 Se3 111.60(4) . . ?
P8 Cu2 Se2 107.41(7) . . ?
Se1 Cu2 Se2 106.30(3) . . ?
Se3 Cu2 Se2 87.57(3) . . ?
P8 Cu2 Cu1 147.90(7) . . ?
Se1 Cu2 Cu1 55.64(3) . . ?
Se3 Cu2 Cu1 95.64(3) . . ?
Se2 Cu2 Cu1 51.96(3) . . ?
P6 Cu3 P1 127.25(7) . . ?
P6 Cu3 Se4 106.32(5) . . ?
P1 Cu3 Se4 101.30(5) . . ?
P6 Cu3 Se3 117.39(5) . . ?
P1 Cu3 Se3 98.46(5) . . ?
Se4 Cu3 Se3 102.83(3) . . ?
P3 Cu4 P4 126.95(7) . . ?
P3 Cu4 Se8 106.78(5) . . ?
P4 Cu4 Se8 102.02(6) . . ?
P3 Cu4 Se7 117.94(5) . . ?
P4 Cu4 Se7 97.17(5) . . ?
Se8 Cu4 Se7 102.77(3) . . ?
P9 Cu5 Se6 115.30(5) . . ?
P9 Cu5 Se8 116.25(5) . . ?
Se6 Cu5 Se8 101.98(3) . . ?
P9 Cu5 Se5 109.23(5) . . ?
Se6 Cu5 Se5 107.23(3) . . ?
Se8 Cu5 Se5 106.07(3) . . ?
P9 Cu5 Cu6 138.31(5) . . ?
Se6 Cu5 Cu6 58.48(3) . . ?
Se8 Cu5 Cu6 104.95(3) . . ?
Se5 Cu5 Cu6 49.85(2) . . ?
P10 Cu6 Se5 131.17(6) . . ?
P10 Cu6 Se7 114.58(6) . . ?
Se5 Cu6 Se7 108.46(3) . . ?
P10 Cu6 Se6 99.44(6) . . ?
Se5 Cu6 Se6 104.09(4) . . ?
Se7 Cu6 Se6 88.03(3) . . ?
P10 Cu6 Cu5 138.81(6) . . ?
Se5 Cu6 Cu5 54.56(3) . . ?
Se7 Cu6 Cu5 94.22(3) . . ?
Se6 Cu6 Cu5 50.58(2) . . ?
C7 S1 P1 108.09(18) . . ?
C1 P1 S1 89.77(15) . . ?
C1 P1 Se1 102.57(15) . . ?
S1 P1 Se1 108.10(9) . . ?
C1 P1 Cu3 117.08(14) . . ?
S1 P1 Cu3 124.80(10) . . ?
Se1 P1 Cu3 111.01(8) . . ?
C11 P2 Se2 107.28(16) . . ?
C11 P2 Se3 111.72(15) . . ?
Se2 P2 Se3 113.29(7) . . ?
C11 P2 P3 107.67(17) . . ?
Se2 P2 P3 112.05(7) . . ?
Se3 P2 P3 104.76(8) . . ?
C17 P3 Se4 107.22(14) . . ?
C17 P3 P2 100.94(17) . . ?
Se4 P3 P2 97.63(7) . . ?
C17 P3 Cu4 116.70(16) . . ?
Se4 P3 Cu4 115.45(7) . . ?
P2 P3 Cu4 116.37(8) . . ?
C23A P4 C23 116.9(7) . . ?
C23A P4 S2A 103.4(6) . . ?
C23 P4 S2A 24.4(3) . . ?
C23A P4 S2 29.4(6) . . ?
C23 P4 S2 89.4(3) . . ?
S2A P4 S2 82.1(2) . . ?
C23A P4 Se5 113.6(4) . . ?
C23 P4 Se5 94.9(3) . . ?
S2A P4 Se5 119.3(2) . . ?
S2 P4 Se5 108.63(11) . . ?
C23A P4 Cu4 104.3(6) . . ?
C23 P4 Cu4 117.2(2) . . ?
S2A P4 Cu4 104.73(19) . . ?
S2 P4 Cu4 129.94(12) . . ?
Se5 P4 Cu4 110.10(8) . . ?
C33 P5 Se6 110.01(15) . . ?
C33 P5 Se7 110.13(15) . . ?
Se6 P5 Se7 113.81(7) . . ?
C33 P5 P6 107.42(17) . . ?
Se6 P5 P6 110.69(7) . . ?
Se7 P5 P6 104.50(8) . . ?
C39 P6 Se8 106.65(15) . . ?
C39 P6 P5 100.80(17) . . ?
Se8 P6 P5 97.99(7) . . ?
C39 P6 Cu3 117.10(15) . . ?
Se8 P6 Cu3 115.52(7) . . ?
P5 P6 Cu3 116.18(8) . . ?
C57 P7 C45 104.4(2) . . ?
C57 P7 C51 102.3(2) . . ?
C45 P7 C51 101.8(2) . . ?
C57 P7 Cu1 118.17(16) . . ?
C45 P7 Cu1 110.69(17) . . ?
C51 P7 Cu1 117.54(15) . . ?
C69 P8 C63 102.8(3) . . ?
C69 P8 C75 103.7(3) . . ?
C63 P8 C75 103.1(3) . . ?
C69 P8 Cu2 113.2(2) . . ?
C63 P8 Cu2 116.05(17) . . ?
C75 P8 Cu2 116.34(19) . . ?
C87 P9 C81 100.8(2) . . ?
C87 P9 C93 102.6(2) . . ?
C81 P9 C93 101.1(2) . . ?
C87 P9 Cu5 112.92(17) . . ?
C81 P9 Cu5 118.47(16) . . ?
C93 P9 Cu5 118.37(16) . . ?
C105 P10 C99 103.7(3) . . ?
C105 P10 C111 103.8(3) . . ?
C99 P10 C111 103.0(2) . . ?
C105 P10 Cu6 115.26(19) . . ?
C99 P10 Cu6 114.30(18) . . ?
C111 P10 Cu6 115.18(17) . . ?
C2 C1 C6 120.0 . . ?
C2 C1 P1 120.55(17) . . ?
C6 C1 P1 118.91(17) . . ?
C1 C2 C3 120.0 . . ?
C2 C3 C4 120.0 . . ?
C5 C4 C3 120.0 . . ?
C4 C5 C6 120.0 . . ?
C5 C6 C1 120.0 . . ?
C10 C7 C9 116.3 . . ?
C10 C7 C8 113.5 . . ?
C9 C7 C8 105.0 . . ?
C10 C7 S1 111.75(13) . . ?
C9 C7 S1 101.33(13) . . ?
C8 C7 S1 107.86(14) . . ?
C12 C11 C16 120.0 . . ?
C12 C11 P2 119.9(2) . . ?
C16 C11 P2 120.0(2) . . ?
C11 C12 C13 120.0 . . ?
C14 C13 C12 120.0 . . ?
C13 C14 C15 120.0 . . ?
C14 C15 C16 120.0 . . ?
C15 C16 C11 120.0 . . ?
C18 C17 C22 120.0 . . ?
C18 C17 P3 117.2(2) . . ?
C22 C17 P3 122.8(2) . . ?
C19 C18 C17 120.0 . . ?
C18 C19 C20 120.0 . . ?
C21 C20 C19 120.0 . . ?
C22 C21 C20 120.0 . . ?
C21 C22 C17 120.0 . . ?
C24 C23 C28 120.0 . . ?
C24 C23 P4 121.9(4) . . ?
C28 C23 P4 117.4(4) . . ?
C23 C24 C25 120.0 . . ?
C26 C25 C24 120.0 . . ?
C25 C26 C27 120.0 . . ?
C28 C27 C26 120.0 . . ?
C27 C28 C23 120.0 . . ?
C29 S2 P4 105.8(3) . . ?
C30 C29 C32 109.5(10) . . ?
C30 C29 C31 111.2(10) . . ?
C32 C29 C31 109.1(9) . . ?
C30 C29 S2 111.2(7) . . ?
C32 C29 S2 108.9(7) . . ?
C31 C29 S2 106.8(7) . . ?
C24A C23A C28A 120.0 . . ?
C24A C23A P4 101.5(8) . . ?
C28A C23A P4 138.1(8) . . ?
C23A C24A C25A 120.0 . . ?
C26A C25A C24A 120.0 . . ?
C25A C26A C27A 120.0 . . ?
C28A C27A C26A 120.0 . . ?
C27A C28A C23A 120.0 . . ?
C29A S2A P4 112.6(10) . . ?
C32A C29A C30A 111.2(15) . . ?
C32A C29A C31A 110.1(15) . . ?
C30A C29A C31A 108.0(15) . . ?
C32A C29A S2A 110.3(11) . . ?
C30A C29A S2A 108.3(10) . . ?
C31A C29A S2A 108.8(10) . . ?
C34 C33 C38 120.0 . . ?
C34 C33 P5 119.2(2) . . ?
C38 C33 P5 120.8(2) . . ?
C33 C34 C35 120.0 . . ?
C36 C35 C34 120.0 . . ?
C35 C36 C37 120.0 . . ?
C36 C37 C38 120.0 . . ?
C37 C38 C33 120.0 . . ?
C40 C39 C44 120.0 . . ?
C40 C39 P6 116.7(3) . . ?
C44 C39 P6 123.1(3) . . ?
C39 C40 C41 120.0 . . ?
C42 C41 C40 120.0 . . ?
C41 C42 C43 120.0 . . ?
C44 C43 C42 120.0 . . ?
C43 C44 C39 120.0 . . ?
C46 C45 C50 120.0 . . ?
C46 C45 P7 121.6(3) . . ?
C50 C45 P7 118.4(3) . . ?
C47 C46 C45 120.0 . . ?
C46 C47 C48 120.0 . . ?
C49 C48 C47 120.0 . . ?
C50 C49 C48 120.0 . . ?
C49 C50 C45 120.0 . . ?
C52 C51 C56 120.0 . . ?
C52 C51 P7 117.2(2) . . ?
C56 C51 P7 122.7(2) . . ?
C53 C52 C51 120.0 . . ?
C52 C53 C54 120.0 . . ?
C55 C54 C53 120.0 . . ?
C54 C55 C56 120.0 . . ?
C55 C56 C51 120.0 . . ?
C58 C57 C62 120.0 . . ?
C58 C57 P7 122.3(2) . . ?
C62 C57 P7 117.5(2) . . ?
C59 C58 C57 120.0 . . ?
C58 C59 C60 120.0 . . ?
C61 C60 C59 120.0 . . ?
C60 C61 C62 120.0 . . ?
C61 C62 C57 120.0 . . ?
C64 C63 C68 120.0 . . ?
C64 C63 P8 122.2(2) . . ?
C68 C63 P8 117.5(2) . . ?
C65 C64 C63 120.0 . . ?
C64 C65 C66 120.0 . . ?
C67 C66 C65 120.0 . . ?
C68 C67 C66 120.0 . . ?
C67 C68 C63 120.0 . . ?
C70 C69 C74 120.0 . . ?
C70 C69 P8 123.3(3) . . ?
C74 C69 P8 116.6(3) . . ?
C69 C70 C71 120.0 . . ?
C72 C71 C70 120.0 . . ?
C73 C72 C71 120.0 . . ?
C72 C73 C74 120.0 . . ?
C73 C74 C69 120.0 . . ?
C76 C75 C80 120.0 . . ?
C76 C75 P8 122.6(3) . . ?
C80 C75 P8 117.4(3) . . ?
C77 C76 C75 120.0 . . ?
C76 C77 C78 120.0 . . ?
C79 C78 C77 120.0 . . ?
C80 C79 C78 120.0 . . ?
C79 C80 C75 120.0 . . ?
C82 C81 C86 120.0 . . ?
C82 C81 P9 117.2(3) . . ?
C86 C81 P9 122.6(3) . . ?
C83 C82 C81 120.0 . . ?
C84 C83 C82 120.0 . . ?
C83 C84 C85 120.0 . . ?
C84 C85 C86 120.0 . . ?
C85 C86 C81 120.0 . . ?
C88 C87 C92 120.0 . . ?
C88 C87 P9 117.2(3) . . ?
C92 C87 P9 122.8(3) . . ?
C89 C88 C87 120.0 . . ?
C88 C89 C90 120.0 . . ?
C91 C90 C89 120.0 . . ?
C92 C91 C90 120.0 . . ?
C91 C92 C87 120.0 . . ?
C94 C93 C98 120.0 . . ?
C94 C93 P9 122.0(3) . . ?
C98 C93 P9 117.6(3) . . ?
C95 C94 C93 120.0 . . ?
C96 C95 C94 120.0 . . ?
C95 C96 C97 120.0 . . ?
C98 C97 C96 120.0 . . ?
C97 C98 C93 120.0 . . ?
C100 C99 C104 120.0 . . ?
C100 C99 P10 118.9(3) . . ?
C104 C99 P10 121.0(3) . . ?
C99 C100 C101 120.0 . . ?
C102 C101 C100 120.0 . . ?
C103 C102 C101 120.0 . . ?
C102 C103 C104 120.0 . . ?
C103 C104 C99 120.0 . . ?
C106 C105 C110 120.0 . . ?
C106 C105 P10 121.5(3) . . ?
C110 C105 P10 118.2(3) . . ?
C107 C106 C105 120.0 . . ?
C106 C107 C108 120.0 . . ?
C109 C108 C107 120.0 . . ?
C110 C109 C108 120.0 . . ?
C109 C110 C105 120.0 . . ?
C112 C111 C116 120.0 . . ?
C112 C111 P10 117.2(3) . . ?
C116 C111 P10 122.6(3) . . ?
C113 C112 C111 120.0 . . ?
C112 C113 C114 120.0 . . ?
C115 C114 C113 120.0 . . ?
C114 C115 C116 120.0 . . ?
C115 C116 C111 120.0 . . ?
Cl2 C117 Cl1 107.6(8) . . ?
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 2.2348(19) . ?
Se1 Cu2 2.4074(10) . ?
Se1 Cu1 2.5204(10) . ?
Se2 P2 2.1626(16) . ?
Se2 Cu1 2.4531(10) . ?
Se2 Cu2 2.6694(11) . ?
Se3 P2 2.1849(17) . ?
Se3 Cu3 2.5141(10) . ?
Se3 Cu2 2.5776(10) . ?
Se4 P3 2.2162(16) . ?
Se4 Cu1 2.4815(9) . ?
Se4 Cu3 2.4868(9) . ?
Se5 P4 2.2318(19) . ?
Se5 Cu6 2.3909(10) . ?
Se5 Cu5 2.5483(10) . ?
Se6 P5 2.1725(16) . ?
Se6 Cu5 2.4760(9) . ?
Se6 Cu6 2.7323(11) . ?
Se7 P5 2.1860(17) . ?
Se7 Cu4 2.5139(9) . ?
Se7 Cu6 2.5182(10) . ?
Se8 P6 2.2165(16) . ?
Se8 Cu4 2.4655(10) . ?
Se8 Cu5 2.5038(9) . ?
Cu1 P7 2.2597(17) . ?
Cu1 Cu2 2.9089(11) . ?
Cu2 P8 2.2372(18) . ?
Cu3 P6 2.2679(16) . ?
Cu3 P1 2.2831(18) . ?
Cu4 P3 2.2606(16) . ?
Cu4 P4 2.2726(18) . ?
Cu5 P9 2.2718(17) . ?
Cu5 Cu6 3.0292(11) . ?
Cu6 P10 2.2283(18) . ?
S1 C7 1.849(4) . ?
S1 P1 2.113(3) . ?
P1 C1 1.903(4) . ?
P2 C11 1.816(4) . ?
P2 P3 2.235(2) . ?
P3 C17 1.836(3) . ?
P4 C23A 1.818(14) . ?
P4 C23 1.964(6) . ?
P4 S2A 2.049(7) . ?
P4 S2 2.115(3) . ?
P5 C33 1.820(3) . ?
P5 P6 2.235(2) . ?
P6 C39 1.840(4) . ?
P7 C57 1.837(3) . ?
P7 C45 1.843(4) . ?
P7 C51 1.851(4) . ?
P8 C69 1.823(5) . ?
P8 C63 1.829(4) . ?
P8 C75 1.852(5) . ?
P9 C87 1.843(4) . ?
P9 C81 1.846(4) . ?
P9 C93 1.848(4) . ?
P10 C105 1.823(4) . ?
P10 C99 1.836(4) . ?
P10 C111 1.855(4) . ?
C1 C2 1.3900 . ?
C1 C6 1.3900 . ?
C2 C3 1.3900 . ?
C3 C4 1.3900 . ?
C4 C5 1.3900 . ?
C5 C6 1.3900 . ?
C7 C10 1.5115 . ?
C7 C9 1.5612 . ?
C7 C8 1.5717 . ?
C11 C12 1.3900 . ?
C11 C16 1.3900 . ?
C12 C13 1.3900 . ?
C13 C14 1.3900 . ?
C14 C15 1.3900 . ?
C15 C16 1.3900 . ?
C17 C18 1.3900 . ?
C17 C22 1.3900 . ?
C18 C19 1.3900 . ?
C19 C20 1.3900 . ?
C20 C21 1.3900 . ?
C21 C22 1.3900 . ?
C23 C24 1.3900 . ?
C23 C28 1.3900 . ?
C24 C25 1.3900 . ?
C25 C26 1.3900 . ?
C26 C27 1.3900 . ?
C27 C28 1.3900 . ?
S2 C29 1.857(11) . ?
C29 C30 1.493(14) . ?
C29 C32 1.524(15) . ?
C29 C31 1.549(14) . ?
C23A C24A 1.3900 . ?
C23A C28A 1.3900 . ?
C24A C25A 1.3900 . ?
C25A C26A 1.3900 . ?
C26A C27A 1.3900 . ?
C27A C28A 1.3900 . ?
S2A C29A 1.859(14) . ?
C29A C32A 1.49(2) . ?
C29A C30A 1.53(2) . ?
C29A C31A 1.53(2) . ?
C33 C34 1.3900 . ?
C33 C38 1.3900 . ?
C34 C35 1.3900 . ?
C35 C36 1.3900 . ?
C36 C37 1.3900 . ?
C37 C38 1.3900 . ?
C39 C40 1.3900 . ?
C39 C44 1.3900 . ?
C40 C41 1.3900 . ?
C41 C42 1.3900 . ?
C42 C43 1.3900 . ?
C43 C44 1.3900 . ?
C45 C46 1.3900 . ?
C45 C50 1.3900 . ?
C46 C47 1.3900 . ?
C47 C48 1.3900 . ?
C48 C49 1.3900 . ?
C49 C50 1.3900 . ?
C51 C52 1.3900 . ?
C51 C56 1.3900 . ?
C52 C53 1.3900 . ?
C53 C54 1.3900 . ?
C54 C55 1.3900 . ?
C55 C56 1.3900 . ?
C57 C58 1.3900 . ?
C57 C62 1.3900 . ?
C58 C59 1.3900 . ?
C59 C60 1.3900 . ?
C60 C61 1.3900 . ?
C61 C62 1.3900 . ?
C63 C64 1.3900 . ?
C63 C68 1.3900 . ?
C64 C65 1.3900 . ?
C65 C66 1.3900 . ?
C66 C67 1.3900 . ?
C67 C68 1.3900 . ?
C69 C70 1.3900 . ?
C69 C74 1.3900 . ?
C70 C71 1.3900 . ?
C71 C72 1.3900 . ?
C72 C73 1.3900 . ?
C73 C74 1.3900 . ?
C75 C76 1.3900 . ?
C75 C80 1.3900 . ?
C76 C77 1.3900 . ?
C77 C78 1.3900 . ?
C78 C79 1.3900 . ?
C79 C80 1.3900 . ?
C81 C82 1.3900 . ?
C81 C86 1.3900 . ?
C82 C83 1.3900 . ?
C83 C84 1.3900 . ?
C84 C85 1.3900 . ?
C85 C86 1.3900 . ?
C87 C88 1.3900 . ?
C87 C92 1.3900 . ?
C88 C89 1.3900 . ?
C89 C90 1.3900 . ?
C90 C91 1.3900 . ?
C91 C92 1.3900 . ?
C93 C94 1.3900 . ?
C93 C98 1.3900 . ?
C94 C95 1.3900 . ?
C95 C96 1.3900 . ?
C96 C97 1.3900 . ?
C97 C98 1.3900 . ?
C99 C100 1.3900 . ?
C99 C104 1.3900 . ?
C100 C101 1.3900 . ?
C101 C102 1.3900 . ?
C102 C103 1.3900 . ?
C103 C104 1.3900 . ?
C105 C106 1.3900 . ?
C105 C110 1.3900 . ?
C106 C107 1.3900 . ?
C107 C108 1.3900 . ?
C108 C109 1.3900 . ?
C109 C110 1.3900 . ?
C111 C112 1.3900 . ?
C111 C116 1.3900 . ?
C112 C113 1.3900 . ?
C113 C114 1.3900 . ?
C114 C115 1.3900 . ?
C115 C116 1.3900 . ?
C117 Cl2 1.737(15) . ?
C117 Cl1 1.787(14) . ?
