#------------------------------------------------------------------------------
#$Date: 2019-03-05 10:52:05 +0200 (Tue, 05 Mar 2019) $
#$Revision: 213973 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/01/18/7011865.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_7011865
loop_
_publ_author_name
'Fuhr, Olaf'
'Meredith, Anthony'
'Fenske, Dieter'
_publ_section_title
;
 New copper selenium clusters with a sulfur functionalised ligand shell
;
_journal_issue                   22
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              4091
_journal_paper_doi               10.1039/b205057a
_journal_year                    2002
_chemical_formula_sum            'C146 H172 Cu20 O24 P2 S2 Se13'
_chemical_formula_weight         4734.18
_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                114.47(3)
_cell_angle_beta                 103.11(3)
_cell_angle_gamma                101.21(3)
_cell_formula_units_Z            1
_cell_length_a                   15.105(3)
_cell_length_b                   18.556(4)
_cell_length_c                   18.800(4)
_cell_measurement_temperature    203(2)
_cell_volume                     4417(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      203(2)
_diffrn_measured_fraction_theta_full 0.924
_diffrn_measured_fraction_theta_max 0.924
_diffrn_measurement_device_type  'STOE IPDS II'
_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  0.0587
_diffrn_reflns_av_sigmaI/netI    0.0609
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            35346
_diffrn_reflns_theta_full        27.07
_diffrn_reflns_theta_max         27.07
_diffrn_reflns_theta_min         1.28
_exptl_absorpt_coefficient_mu    5.128
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.780
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2324
_exptl_crystal_size_max          '1.0 mm'
_exptl_crystal_size_mid          '0.5 mm'
_exptl_crystal_size_min          '0.2 mm'
_refine_diff_density_max         1.568
_refine_diff_density_min         -1.602
_refine_diff_density_rms         0.182
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.155
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     866
_refine_ls_number_reflns         17951
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.155
_refine_ls_R_factor_all          0.0702
_refine_ls_R_factor_gt           0.0581
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1574
_refine_ls_wR_factor_ref         0.1698
_reflns_number_gt                14443
_reflns_number_total             17951
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b205057a.txt
_cod_data_source_block           3
_cod_original_cell_volume        4416.6(15)
_cod_database_code               7011865
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 0.28430(6) 0.27858(4) 0.29318(4) 0.04251(17) Uani 1 1 d . . .
Cu2 Cu 0.26013(6) 0.42296(5) 0.30503(5) 0.04323(17) Uani 1 1 d . . .
Cu3 Cu 0.46389(6) 0.29302(5) 0.29080(5) 0.04351(17) Uani 1 1 d . . .
Cu4 Cu 0.29406(6) 0.28651(5) 0.44289(5) 0.04474(18) Uani 1 1 d . . .
Cu5 Cu 0.35997(6) 0.58755(5) 0.35839(5) 0.04274(17) Uani 1 1 d . . .
Cu6 Cu 0.65832(6) 0.35980(5) 0.39513(4) 0.04145(17) Uani 1 1 d . . .
Cu7 Cu 0.34099(6) 0.40369(5) 0.60964(5) 0.04373(17) Uani 1 1 d . . .
Cu8 Cu 0.34844(5) 0.52840(4) 0.46852(4) 0.03924(16) Uani 1 1 d . . .
Cu9 Cu 0.52149(5) 0.61308(4) 0.46376(4) 0.03977(16) Uani 1 1 d . . .
Cu10 Cu 0.55480(5) 0.46174(4) 0.37902(4) 0.03992(16) Uani 1 1 d . . .
Se1 Se 0.39443(4) 0.39124(4) 0.27011(3) 0.03780(13) Uani 1 1 d . . .
Se2 Se 0.42368(4) 0.26572(3) 0.39434(3) 0.03858(14) Uani 1 1 d . . .
Se3 Se 0.23586(4) 0.38268(3) 0.40605(3) 0.03683(13) Uani 1 1 d . . .
Se4 Se 0.51464(5) 0.62000(4) 0.34027(4) 0.04101(14) Uani 1 1 d . . .
Se5 Se 0.70986(4) 0.47390(4) 0.37051(4) 0.03919(14) Uani 1 1 d . . .
Se6 Se 0.31370(4) 0.64974(4) 0.47780(4) 0.03912(14) Uani 1 1 d . . .
Se7 Se 0.5000 0.5000 0.5000 0.03527(17) Uani 1 2 d S . .
O1 O 0.1621(4) 0.4448(3) 0.2381(3) 0.0559(11) Uani 1 1 d . . .
O2 O 0.2563(4) 0.5654(3) 0.2587(3) 0.0532(11) Uani 1 1 d . . .
O3 O 0.5168(4) 0.2246(3) 0.2120(3) 0.0525(11) Uani 1 1 d . . .
O4 O 0.6584(4) 0.2539(3) 0.3052(3) 0.0508(11) Uani 1 1 d . . .
O5 O 0.2079(4) 0.2197(3) 0.4714(3) 0.0572(12) Uani 1 1 d . . .
O6 O 0.2228(4) 0.3225(3) 0.5948(3) 0.0539(11) Uani 1 1 d . . .
P1 P 0.17584(12) 0.16449(10) 0.17982(10) 0.0437(3) Uani 1 1 d . . .
S1 S -0.1307(3) 0.2532(2) -0.0354(2) 0.1039(10) Uani 1 1 d . . .
C1 C 0.1774(6) 0.5062(5) 0.2255(4) 0.0550(17) Uani 1 1 d . . .
C2 C 0.0969(7) 0.5098(6) 0.1630(6) 0.088(3) Uani 1 1 d . . .
H2C H 0.1041 0.4860 0.1088 0.105 Uiso 1 1 calc R . .
H2B H 0.0999 0.5676 0.1810 0.105 Uiso 1 1 calc R . .
H2A H 0.0354 0.4780 0.1595 0.105 Uiso 1 1 calc R . .
C3 C 0.5986(5) 0.2174(4) 0.2334(4) 0.0480(14) Uani 1 1 d . . .
C4 C 0.6235(6) 0.1552(6) 0.1645(5) 0.076(3) Uani 1 1 d . . .
H4C H 0.6522 0.1213 0.1839 0.091 Uiso 1 1 calc R . .
H4B H 0.6686 0.1852 0.1488 0.091 Uiso 1 1 calc R . .
H4A H 0.5654 0.1192 0.1165 0.091 Uiso 1 1 calc R . .
C5 C 0.1834(6) 0.2498(5) 0.5357(5) 0.0540(16) Uani 1 1 d . . .
C6 C 0.1038(8) 0.1919(6) 0.5405(7) 0.090(3) Uani 1 1 d . . .
H6C H 0.0893 0.2221 0.5901 0.107 Uiso 1 1 calc R . .
H6B H 0.1235 0.1459 0.5429 0.107 Uiso 1 1 calc R . .
H6A H 0.0471 0.1699 0.4917 0.107 Uiso 1 1 calc R . .
C7 C 0.3672(5) 0.3611(4) 0.1533(4) 0.0442(13) Uani 1 1 d . . .
C8 C 0.3451(6) 0.4173(5) 0.1285(4) 0.0583(18) Uani 1 1 d . . .
H8A H 0.3464 0.4700 0.1673 0.070 Uiso 1 1 calc R . .
C9 C 0.3209(8) 0.3941(6) 0.0444(5) 0.077(3) Uani 1 1 d . . .
H9A H 0.3054 0.4318 0.0263 0.092 Uiso 1 1 calc R . .
C10 C 0.3191(7) 0.3183(6) -0.0124(5) 0.074(2) Uani 1 1 d . . .
H10A H 0.3037 0.3044 -0.0688 0.089 Uiso 1 1 calc R . .
C11 C 0.3397(7) 0.2625(6) 0.0127(5) 0.071(2) Uani 1 1 d . . .
H11A H 0.3350 0.2089 -0.0271 0.085 Uiso 1 1 calc R . .
C12 C 0.3677(6) 0.2838(4) 0.0969(4) 0.0532(16) Uani 1 1 d . . .
H12A H 0.3863 0.2469 0.1148 0.064 Uiso 1 1 calc R . .
C13 C 0.4159(5) 0.1506(4) 0.3672(4) 0.0480(14) Uani 1 1 d . . .
C14 C 0.4923(6) 0.1249(4) 0.3521(5) 0.0576(18) Uani 1 1 d . . .
H14A H 0.5475 0.1625 0.3565 0.069 Uiso 1 1 calc R . .
C15 C 0.4864(7) 0.0418(5) 0.3302(6) 0.074(2) Uani 1 1 d . . .
H15A H 0.5379 0.0231 0.3198 0.089 Uiso 1 1 calc R . .
C16 C 0.4056(8) -0.0120(5) 0.3239(7) 0.083(3) Uani 1 1 d . . .
H16A H 0.4018 -0.0679 0.3086 0.100 Uiso 1 1 calc R . .
C17 C 0.3304(8) 0.0142(5) 0.3396(8) 0.089(3) Uani 1 1 d . . .
H17A H 0.2751 -0.0238 0.3345 0.107 Uiso 1 1 calc R . .
C18 C 0.3353(6) 0.0972(5) 0.3631(6) 0.070(2) Uani 1 1 d . . .
H18A H 0.2847 0.1162 0.3758 0.084 Uiso 1 1 calc R . .
C19 C 0.0970(4) 0.3439(3) 0.3765(4) 0.0419(13) Uani 1 1 d . . .
C20 C 0.0594(5) 0.3369(4) 0.4350(4) 0.0455(13) Uani 1 1 d . . .
H20A H 0.1000 0.3542 0.4891 0.055 Uiso 1 1 calc R . .
C21 C -0.0408(5) 0.3036(5) 0.4118(5) 0.0551(16) Uani 1 1 d . . .
H21A H -0.0674 0.2981 0.4506 0.066 Uiso 1 1 calc R . .
C22 C -0.0995(5) 0.2792(5) 0.3339(5) 0.0582(17) Uani 1 1 d . . .
H22A H -0.1663 0.2566 0.3191 0.070 Uiso 1 1 calc R . .
C23 C -0.0618(5) 0.2874(5) 0.2764(5) 0.0545(16) Uani 1 1 d . . .
H23A H -0.1032 0.2704 0.2227 0.065 Uiso 1 1 calc R . .
C24 C 0.0371(5) 0.3205(4) 0.2970(4) 0.0476(14) Uani 1 1 d . . .
H24A H 0.0628 0.3270 0.2580 0.057 Uiso 1 1 calc R . .
C25 C 0.5496(5) 0.7398(4) 0.3781(4) 0.0499(14) Uani 1 1 d . . .
C26 C 0.6238(6) 0.7774(5) 0.3609(6) 0.0631(19) Uani 1 1 d . . .
H26A H 0.6593 0.7458 0.3342 0.076 Uiso 1 1 calc R . .
C27 C 0.6469(7) 0.8630(6) 0.3831(6) 0.078(2) Uani 1 1 d . . .
H27A H 0.6980 0.8888 0.3719 0.093 Uiso 1 1 calc R . .
C28 C 0.5943(8) 0.9079(5) 0.4209(6) 0.077(2) Uani 1 1 d . . .
H28A H 0.6082 0.9646 0.4343 0.093 Uiso 1 1 calc R . .
C29 C 0.5205(9) 0.8712(6) 0.4401(7) 0.089(3) Uani 1 1 d . . .
H29A H 0.4862 0.9033 0.4681 0.106 Uiso 1 1 calc R . .
C30 C 0.4976(7) 0.7866(5) 0.4175(6) 0.070(2) Uani 1 1 d . . .
H30A H 0.4467 0.7610 0.4291 0.084 Uiso 1 1 calc R . .
C31 C 0.6931(5) 0.4179(4) 0.2523(4) 0.0455(13) Uani 1 1 d . . .
C32 C 0.7671(6) 0.3887(5) 0.2318(5) 0.0602(19) Uani 1 1 d . . .
H32A H 0.8203 0.3946 0.2735 0.072 Uiso 1 1 calc R . .
C33 C 0.7612(7) 0.3505(6) 0.1481(5) 0.075(2) Uani 1 1 d . . .
H33A H 0.8112 0.3315 0.1339 0.090 Uiso 1 1 calc R . .
C34 C 0.6824(7) 0.3407(6) 0.0866(5) 0.073(2) Uani 1 1 d . . .
H34A H 0.6786 0.3152 0.0307 0.088 Uiso 1 1 calc R . .
C35 C 0.6078(7) 0.3692(7) 0.1081(5) 0.079(3) Uani 1 1 d . . .
H35A H 0.5533 0.3617 0.0665 0.095 Uiso 1 1 calc R . .
C36 C 0.6150(6) 0.4088(6) 0.1920(5) 0.067(2) Uani 1 1 d . . .
H36A H 0.5658 0.4291 0.2067 0.081 Uiso 1 1 calc R . .
C37 C 0.1746(5) 0.6139(4) 0.4311(4) 0.0443(13) Uani 1 1 d . . .
C38 C 0.1148(5) 0.5521(4) 0.4383(4) 0.0483(14) Uani 1 1 d . . .
H38A H 0.1413 0.5250 0.4659 0.058 Uiso 1 1 calc R . .
C39 C 0.0165(5) 0.5306(5) 0.4046(5) 0.0557(16) Uani 1 1 d . . .
H39A H -0.0240 0.4873 0.4075 0.067 Uiso 1 1 calc R . .
C40 C -0.0231(6) 0.5726(6) 0.3666(5) 0.066(2) Uani 1 1 d . . .
H40A H -0.0902 0.5593 0.3460 0.080 Uiso 1 1 calc R . .
C41 C 0.0356(7) 0.6336(7) 0.3590(6) 0.076(3) Uani 1 1 d . . .
H41A H 0.0085 0.6613 0.3324 0.092 Uiso 1 1 calc R . .
C42 C 0.1349(6) 0.6544(6) 0.3907(5) 0.064(2) Uani 1 1 d . . .
H42A H 0.1751 0.6956 0.3848 0.077 Uiso 1 1 calc R . .
C43 C 0.1085(5) 0.0877(4) 0.2007(4) 0.0499(15) Uani 1 1 d . . .
C44 C 0.0828(6) 0.1167(5) 0.2715(5) 0.0639(19) Uani 1 1 d . . .
H44A H 0.0995 0.1745 0.3070 0.077 Uiso 1 1 calc R . .
C45 C 0.0325(9) 0.0598(7) 0.2891(7) 0.093(3) Uani 1 1 d . . .
H45A H 0.0168 0.0795 0.3378 0.112 Uiso 1 1 calc R . .
C46 C 0.0043(10) -0.0264(6) 0.2369(7) 0.101(4) Uani 1 1 d . . .
H46A H -0.0304 -0.0644 0.2497 0.121 Uiso 1 1 calc R . .
C47 C 0.0288(9) -0.0546(6) 0.1654(6) 0.087(3) Uani 1 1 d . . .
H47A H 0.0103 -0.1123 0.1291 0.104 Uiso 1 1 calc R . .
C48 C 0.0794(7) 0.0013(4) 0.1478(5) 0.065(2) Uani 1 1 d . . .
H48A H 0.0952 -0.0186 0.0991 0.078 Uiso 1 1 calc R . .
C49 C 0.2275(5) 0.1030(4) 0.1059(4) 0.0535(16) Uani 1 1 d . . .
C50 C 0.3060(6) 0.0824(5) 0.1375(6) 0.071(2) Uani 1 1 d . . .
H50A H 0.3317 0.1008 0.1948 0.085 Uiso 1 1 calc R . .
C51 C 0.3456(7) 0.0344(6) 0.0830(8) 0.092(3) Uani 1 1 d . . .
H51A H 0.3961 0.0179 0.1039 0.110 Uiso 1 1 calc R . .
C52 C 0.3138(9) 0.0106(6) 0.0010(8) 0.103(4) Uani 1 1 d . . .
H52A H 0.3440 -0.0194 -0.0340 0.123 Uiso 1 1 calc R . .
C53 C 0.2350(9) 0.0312(6) -0.0315(6) 0.092(3) Uani 1 1 d . . .
H53A H 0.2114 0.0139 -0.0888 0.110 Uiso 1 1 calc R . .
C54 C 0.1916(7) 0.0775(5) 0.0211(5) 0.068(2) Uani 1 1 d . . .
H54A H 0.1388 0.0912 -0.0004 0.081 Uiso 1 1 calc R . .
C55 C 0.0835(5) 0.1857(4) 0.1179(4) 0.0459(14) Uani 1 1 d . . .
C56 C -0.0139(5) 0.1430(4) 0.0912(4) 0.0535(16) Uani 1 1 d . . .
H56A H -0.0345 0.1010 0.1051 0.064 Uiso 1 1 calc R . .
C57 C -0.0812(6) 0.1619(5) 0.0437(5) 0.0611(18) Uani 1 1 d . . .
H57A H -0.1471 0.1323 0.0249 0.073 Uiso 1 1 calc R . .
C58 C -0.0506(7) 0.2247(5) 0.0245(4) 0.066(2) Uani 1 1 d . . .
C59 C 0.0452(7) 0.2671(5) 0.0502(5) 0.064(2) Uani 1 1 d . . .
H59A H 0.0652 0.3089 0.0359 0.076 Uiso 1 1 calc R . .
C60 C 0.1123(6) 0.2488(5) 0.0968(5) 0.0580(17) Uani 1 1 d . . .
H60A H 0.1779 0.2786 0.1148 0.070 Uiso 1 1 calc R . .
C61 C -0.2435(12) 0.1752(11) -0.0740(10) 0.141(5) Uiso 1 1 d . . .
H61C H -0.2399 0.1212 -0.1098 0.169 Uiso 1 1 calc R . .
H61B H -0.2922 0.1882 -0.1055 0.169 Uiso 1 1 calc R . .
H61A H -0.2603 0.1734 -0.0277 0.169 Uiso 1 1 calc R . .
O7 O 0.1802(8) 0.0738(7) 0.6978(7) 0.134(3) Uiso 1 1 d . . .
O8 O 0.2678(8) -0.0545(7) 0.6319(7) 0.134(3) Uiso 1 1 d . . .
C62 C 0.1971(15) 0.1652(13) 0.7542(13) 0.178(8) Uiso 1 1 d . . .
H62C H 0.1663 0.1886 0.7219 0.214 Uiso 1 1 calc R . .
H62B H 0.2657 0.1953 0.7792 0.214 Uiso 1 1 calc R . .
H62A H 0.1703 0.1704 0.7976 0.214 Uiso 1 1 calc R . .
C63 C 0.2307(17) 0.0353(14) 0.7456(14) 0.189(8) Uiso 1 1 d . . .
H63B H 0.2022 0.0351 0.7874 0.227 Uiso 1 1 calc R . .
H63A H 0.2990 0.0688 0.7744 0.227 Uiso 1 1 calc R . .
C64 C 0.2202(16) -0.0575(13) 0.6830(13) 0.168(7) Uiso 1 1 d . . .
H64B H 0.2468 -0.0844 0.7139 0.201 Uiso 1 1 calc R . .
H64A H 0.1522 -0.0901 0.6509 0.201 Uiso 1 1 calc R . .
C65 C 0.2464(16) -0.1374(13) 0.5663(13) 0.182(8) Uiso 1 1 d . . .
H65C H 0.2890 -0.1367 0.5348 0.218 Uiso 1 1 calc R . .
H65B H 0.1803 -0.1575 0.5298 0.218 Uiso 1 1 calc R . .
H65A H 0.2556 -0.1742 0.5898 0.218 Uiso 1 1 calc R . .
O9 O 0.4985(10) 0.8157(8) 0.0980(8) 0.113(4) Uiso 0.70 1 d P . .
O10 O 0.3658(8) 0.7048(7) 0.1211(7) 0.093(3) Uiso 0.70 1 d P . .
C66 C 0.5142(17) 0.8837(14) 0.0827(14) 0.132(7) Uiso 0.70 1 d P . .
H66C H 0.5398 0.8715 0.0377 0.158 Uiso 0.70 1 calc PR . .
H66B H 0.5597 0.9330 0.1325 0.158 Uiso 0.70 1 calc PR . .
H66A H 0.4539 0.8938 0.0672 0.158 Uiso 0.70 1 calc PR . .
C67 C 0.4841(18) 0.8310(15) 0.1612(15) 0.136(7) Uiso 0.70 1 d P . .
H67B H 0.4325 0.8558 0.1629 0.163 Uiso 0.70 1 calc PR . .
H67A H 0.5423 0.8722 0.2079 0.163 Uiso 0.70 1 calc PR . .
C68 C 0.4566(15) 0.7548(13) 0.1710(12) 0.114(6) Uiso 0.70 1 d P . .
H68B H 0.5010 0.7234 0.1576 0.136 Uiso 0.70 1 calc PR . .
H68A H 0.4624 0.7719 0.2291 0.136 Uiso 0.70 1 calc PR . .
C69 C 0.3285(19) 0.6282(16) 0.1124(15) 0.145(8) Uiso 0.70 1 d P . .
H69C H 0.2644 0.6010 0.0709 0.174 Uiso 0.70 1 calc PR . .
H69B H 0.3251 0.6337 0.1653 0.174 Uiso 0.70 1 calc PR . .
H69A H 0.3691 0.5947 0.0949 0.174 Uiso 0.70 1 calc PR . .
O11 O 0.1338(18) -0.0839(17) 0.3817(16) 0.194(8) Uiso 0.70 1 d P . .
O12 O 0.2164(17) -0.1893(14) 0.3263(14) 0.186(8) Uiso 0.70 1 d P . .
C70 C 0.107(3) -0.037(2) 0.446(2) 0.220(15) Uiso 0.70 1 d P . .
H70C H 0.1508 0.0202 0.4760 0.264 Uiso 0.70 1 calc PR . .
H70B H 0.1086 -0.0604 0.4835 0.264 Uiso 0.70 1 calc PR . .
H70A H 0.0422 -0.0370 0.4241 0.264 Uiso 0.70 1 calc PR . .
C71 C 0.079(2) -0.156(2) 0.342(2) 0.180(12) Uiso 0.70 1 d P . .
H71B H 0.0145 -0.1585 0.3150 0.216 Uiso 0.70 1 calc PR . .
H71A H 0.0757 -0.1809 0.3791 0.216 Uiso 0.70 1 calc PR . .
C72 C 0.123(3) -0.205(2) 0.275(2) 0.196(13) Uiso 0.70 1 d P . .
H72B H 0.0863 -0.2654 0.2437 0.235 Uiso 0.70 1 calc PR . .
H72A H 0.1240 -0.1831 0.2360 0.235 Uiso 0.70 1 calc PR . .
C73 C 0.2443(18) -0.2356(16) 0.2684(15) 0.143(8) Uiso 0.70 1 d P . .
H73C H 0.3021 -0.2442 0.2934 0.171 Uiso 0.70 1 calc PR . .
H73B H 0.2575 -0.2080 0.2361 0.171 Uiso 0.70 1 calc PR . .
H73A H 0.1940 -0.2892 0.2322 0.171 Uiso 0.70 1 calc PR . .
O13 O 0.314(2) 0.3750(16) -0.1739(16) 0.180(9) Uiso 0.60 1 d P . .
O14 O 0.138(2) 0.3634(18) -0.1509(17) 0.192(9) Uiso 0.60 1 d P . .
C74 C 0.392(2) 0.4220(19) -0.1288(18) 0.144(10) Uiso 0.60 1 d P . .
H74C H 0.4236 0.3972 -0.0985 0.173 Uiso 0.60 1 calc PR . .
H74B H 0.3873 0.4741 -0.0897 0.173 Uiso 0.60 1 calc PR . .
H74A H 0.4289 0.4330 -0.1613 0.173 Uiso 0.60 1 calc PR . .
C75 C 0.2354(17) 0.3988(15) -0.1998(14) 0.105(6) Uiso 0.60 1 d P . .
H75B H 0.2590 0.4439 -0.2120 0.126 Uiso 0.60 1 calc PR . .
H75A H 0.1904 0.3511 -0.2524 0.126 Uiso 0.60 1 calc PR . .
C76 C 0.196(2) 0.4194(19) -0.1599(19) 0.142(9) Uiso 0.60 1 d P . .
H76B H 0.1569 0.4481 -0.1803 0.170 Uiso 0.60 1 calc PR . .
H76A H 0.2416 0.4612 -0.1046 0.170 Uiso 0.60 1 calc PR . .
C77 C 0.099(3) 0.395(3) -0.107(3) 0.23(2) Uiso 0.60 1 d P . .
H77C H 0.0614 0.3533 -0.0969 0.272 Uiso 0.60 1 calc PR . .
H77B H 0.0560 0.4166 -0.1327 0.272 Uiso 0.60 1 calc PR . .
H77A H 0.1454 0.4397 -0.0548 0.272 Uiso 0.60 1 calc PR . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
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 Cu1 Se3 122.42(6) . . ?
P1 Cu1 Se2 120.96(6) . . ?
Se3 Cu1 Se2 96.82(4) . . ?
P1 Cu1 Se1 117.67(6) . . ?
Se3 Cu1 Se1 96.64(4) . . ?
Se2 Cu1 Se1 96.61(4) . . ?
P1 Cu1 Cu3 111.63(6) . . ?
Se3 Cu1 Cu3 125.91(5) . . ?
Se2 Cu1 Cu3 53.21(3) . . ?
Se1 Cu1 Cu3 53.20(3) . . ?
P1 Cu1 Cu2 113.12(6) . . ?
Se3 Cu1 Cu2 53.70(3) . . ?
Se2 Cu1 Cu2 125.81(5) . . ?
Se1 Cu1 Cu2 52.66(3) . . ?
Cu3 Cu1 Cu2 104.32(5) . . ?
P1 Cu1 Cu4 116.49(6) . . ?
Se3 Cu1 Cu4 53.94(3) . . ?
Se2 Cu1 Cu4 52.66(3) . . ?
Se1 Cu1 Cu4 125.81(5) . . ?
Cu3 Cu1 Cu4 104.33(5) . . ?
Cu2 Cu1 Cu4 105.86(4) . . ?
O1 Cu2 Se1 124.19(16) . . ?
O1 Cu2 Se3 122.92(16) . . ?
Se1 Cu2 Se3 110.32(4) . . ?
O1 Cu2 Cu8 120.99(15) . . ?
Se1 Cu2 Cu8 99.19(5) . . ?
Se3 Cu2 Cu8 58.81(3) . . ?
O1 Cu2 Cu1 131.66(16) . . ?
Se1 Cu2 Cu1 62.73(4) . . ?
Se3 Cu2 Cu1 60.48(3) . . ?
Cu8 Cu2 Cu1 101.79(5) . . ?
O1 Cu2 Cu5 82.55(17) . . ?
Se1 Cu2 Cu5 86.42(4) . . ?
Se3 Cu2 Cu5 118.67(5) . . ?
Cu8 Cu2 Cu5 60.43(5) . . ?
Cu1 Cu2 Cu5 142.48(4) . . ?
O3 Cu3 Se2 124.66(15) . . ?
O3 Cu3 Se1 122.14(15) . . ?
Se2 Cu3 Se1 111.39(4) . . ?
O3 Cu3 Cu1 133.04(16) . . ?
Se2 Cu3 Cu1 61.96(4) . . ?
Se1 Cu3 Cu1 62.75(4) . . ?
O3 Cu3 Cu10 118.33(16) . . ?
Se2 Cu3 Cu10 101.04(4) . . ?
Se1 Cu3 Cu10 57.11(4) . . ?
Cu1 Cu3 Cu10 102.89(5) . . ?
O3 Cu3 Cu6 81.41(15) . . ?
Se2 Cu3 Cu6 88.05(4) . . ?
Se1 Cu3 Cu6 115.72(5) . . ?
Cu1 Cu3 Cu6 142.73(4) . . ?
Cu10 Cu3 Cu6 59.23(5) . . ?
O5 Cu4 Se2 131.97(15) . . ?
O5 Cu4 Se3 116.05(16) . . ?
Se2 Cu4 Se3 108.72(4) . . ?
O5 Cu4 Cu9 127.27(17) . 2_666 ?
Se2 Cu4 Cu9 57.96(4) . 2_666 ?
Se3 Cu4 Cu9 98.48(4) . 2_666 ?
O5 Cu4 Cu1 130.52(17) . . ?
Se2 Cu4 Cu1 61.38(4) . . ?
Se3 Cu4 Cu1 59.83(3) . . ?
Cu9 Cu4 Cu1 100.71(5) 2_666 . ?
O5 Cu4 Cu7 82.06(16) . . ?
Se2 Cu4 Cu7 117.01(5) . . ?
Se3 Cu4 Cu7 87.83(4) . . ?
Cu9 Cu4 Cu7 59.67(5) 2_666 . ?
Cu1 Cu4 Cu7 140.60(4) . . ?
O2 Cu5 Se6 108.65(15) . . ?
O2 Cu5 Se4 109.59(16) . . ?
Se6 Cu5 Se4 130.50(5) . . ?
O2 Cu5 Cu9 165.12(15) . . ?
Se6 Cu5 Cu9 85.46(4) . . ?
Se4 Cu5 Cu9 55.96(3) . . ?
O2 Cu5 Cu8 128.13(16) . . ?
Se6 Cu5 Cu8 54.15(3) . . ?
Se4 Cu5 Cu8 117.12(4) . . ?
Cu9 Cu5 Cu8 63.83(4) . . ?
O2 Cu5 Cu2 80.41(15) . . ?
Se6 Cu5 Cu2 97.58(5) . . ?
Se4 Cu5 Cu2 118.72(4) . . ?
Cu9 Cu5 Cu2 102.89(5) . . ?
Cu8 Cu5 Cu2 58.47(4) . . ?
O4 Cu6 Se5 110.76(15) . . ?
O4 Cu6 Se6 108.73(14) . 2_666 ?
Se5 Cu6 Se6 131.56(5) . 2_666 ?
O4 Cu6 Cu8 164.00(15) . 2_666 ?
Se5 Cu6 Cu8 84.95(4) . 2_666 ?
Se6 Cu6 Cu8 56.09(3) 2_666 2_666 ?
O4 Cu6 Cu10 127.50(14) . . ?
Se5 Cu6 Cu10 54.28(3) . . ?
Se6 Cu6 Cu10 116.39(4) 2_666 . ?
Cu8 Cu6 Cu10 63.81(4) 2_666 . ?
O4 Cu6 Cu3 79.39(15) . . ?
Se5 Cu6 Cu3 99.31(5) . . ?
Se6 Cu6 Cu3 114.65(5) 2_666 . ?
Cu8 Cu6 Cu3 101.66(5) 2_666 . ?
Cu10 Cu6 Cu3 58.63(4) . . ?
O6 Cu7 Se4 114.57(15) . 2_666 ?
O6 Cu7 Se5 101.84(14) . 2_666 ?
Se4 Cu7 Se5 136.21(5) 2_666 2_666 ?
O6 Cu7 Cu10 157.13(14) . 2_666 ?
Se4 Cu7 Cu10 87.80(4) 2_666 2_666 ?
Se5 Cu7 Cu10 55.89(3) 2_666 2_666 ?
O6 Cu7 Cu9 132.71(14) . 2_666 ?
Se4 Cu7 Cu9 54.36(3) 2_666 2_666 ?
Se5 Cu7 Cu9 115.14(4) 2_666 2_666 ?
Cu10 Cu7 Cu9 63.67(4) 2_666 2_666 ?
O6 Cu7 Cu4 80.29(15) . . ?
Se4 Cu7 Cu4 96.08(5) 2_666 . ?
Se5 Cu7 Cu4 113.95(4) 2_666 . ?
Cu10 Cu7 Cu4 102.97(5) 2_666 . ?
Cu9 Cu7 Cu4 58.74(4) 2_666 . ?
Se6 Cu8 Se7 132.25(5) . . ?
Se6 Cu8 Se3 129.06(4) . . ?
Se7 Cu8 Se3 98.35(4) . . ?
Se6 Cu8 Cu6 58.34(3) . 2_666 ?
Se7 Cu8 Cu6 108.54(5) . 2_666 ?
Se3 Cu8 Cu6 117.36(5) . 2_666 ?
Se6 Cu8 Cu2 100.60(5) . . ?
Se7 Cu8 Cu2 103.43(4) . . ?
Se3 Cu8 Cu2 54.63(4) . . ?
Cu6 Cu8 Cu2 147.98(4) 2_666 . ?
Se6 Cu8 Cu5 55.50(3) . . ?
Se7 Cu8 Cu5 103.34(4) . . ?
Se3 Cu8 Cu5 115.20(5) . . ?
Cu6 Cu8 Cu5 111.84(4) 2_666 . ?
Cu2 Cu8 Cu5 61.10(4) . . ?
Se6 Cu8 Cu9 81.14(4) . . ?
Se7 Cu8 Cu9 54.89(3) . . ?
Se3 Cu8 Cu9 139.63(4) . . ?
Cu6 Cu8 Cu9 100.87(5) 2_666 . ?
Cu2 Cu8 Cu9 98.83(5) . . ?
Cu5 Cu8 Cu9 55.44(4) . . ?
Se6 Cu8 Cu10 115.69(5) . 2_666 ?
Se7 Cu8 Cu10 55.44(3) . 2_666 ?
Se3 Cu8 Cu10 95.88(5) . 2_666 ?
Cu6 Cu8 Cu10 60.83(4) 2_666 2_666 ?
Cu2 Cu8 Cu10 143.40(4) . 2_666 ?
Cu5 Cu8 Cu10 145.64(4) . 2_666 ?
Cu9 Cu8 Cu10 91.56(5) . 2_666 ?
Se4 Cu9 Se7 134.71(4) . . ?
Se4 Cu9 Se2 126.06(4) . 2_666 ?
Se7 Cu9 Se2 98.88(4) . 2_666 ?
Se4 Cu9 Cu5 58.77(4) . . ?
Se7 Cu9 Cu5 107.92(5) . . ?
Se2 Cu9 Cu5 117.97(5) 2_666 . ?
Se4 Cu9 Cu4 98.52(5) . 2_666 ?
Se7 Cu9 Cu4 104.52(4) . 2_666 ?
Se2 Cu9 Cu4 54.10(4) 2_666 2_666 ?
Cu5 Cu9 Cu4 147.53(4) . 2_666 ?
Se4 Cu9 Cu7 54.79(3) . 2_666 ?
Se7 Cu9 Cu7 104.39(4) . 2_666 ?
Se2 Cu9 Cu7 115.11(5) 2_666 2_666 ?
Cu5 Cu9 Cu7 110.66(4) . 2_666 ?
Cu4 Cu9 Cu7 61.60(4) 2_666 2_666 ?
Se4 Cu9 Cu10 82.82(4) . . ?
Se7 Cu9 Cu10 55.58(3) . . ?
Se2 Cu9 Cu10 139.93(4) 2_666 . ?
Cu5 Cu9 Cu10 100.32(5) . . ?
Cu4 Cu9 Cu10 99.13(5) 2_666 . ?
Cu7 Cu9 Cu10 55.32(4) 2_666 . ?
Se4 Cu9 Cu8 116.81(5) . . ?
Se7 Cu9 Cu8 54.82(3) . . ?
Se2 Cu9 Cu8 96.95(5) 2_666 . ?
Cu5 Cu9 Cu8 60.72(4) . . ?
Cu4 Cu9 Cu8 144.15(4) 2_666 . ?
Cu7 Cu9 Cu8 145.14(4) 2_666 . ?
Cu10 Cu9 Cu8 91.49(4) . . ?
Se5 Cu10 Se1 131.32(4) . . ?
Se5 Cu10 Se7 131.15(5) . . ?
Se1 Cu10 Se7 97.14(4) . . ?
Se5 Cu10 Cu7 59.31(4) . 2_666 ?
Se1 Cu10 Cu7 116.75(5) . 2_666 ?
Se7 Cu10 Cu7 108.76(4) . 2_666 ?
Se5 Cu10 Cu3 102.51(5) . . ?
Se1 Cu10 Cu3 54.60(4) . . ?
Se7 Cu10 Cu3 101.46(4) . . ?
Cu7 Cu10 Cu3 149.60(4) 2_666 . ?
Se5 Cu10 Cu6 54.86(3) . . ?
Se1 Cu10 Cu6 116.11(4) . . ?
Se7 Cu10 Cu6 103.01(4) . . ?
Cu7 Cu10 Cu6 112.53(4) 2_666 . ?
Cu3 Cu10 Cu6 62.14(4) . . ?
Se5 Cu10 Cu9 115.83(5) . . ?
Se1 Cu10 Cu9 95.27(5) . . ?
Se7 Cu10 Cu9 54.81(3) . . ?
Cu7 Cu10 Cu9 61.02(3) 2_666 . ?
Cu3 Cu10 Cu9 141.59(4) . . ?
Cu6 Cu10 Cu9 144.75(4) . . ?
Se5 Cu10 Cu8 80.18(4) . 2_666 ?
Se1 Cu10 Cu8 138.84(4) . 2_666 ?
Se7 Cu10 Cu8 54.60(2) . 2_666 ?
Cu7 Cu10 Cu8 101.70(6) 2_666 2_666 ?
Cu3 Cu10 Cu8 98.30(5) . 2_666 ?
Cu6 Cu10 Cu8 55.36(4) . 2_666 ?
Cu9 Cu10 Cu8 90.67(4) . 2_666 ?
C7 Se1 Cu2 107.29(19) . . ?
C7 Se1 Cu3 106.28(19) . . ?
Cu2 Se1 Cu3 126.28(4) . . ?
C7 Se1 Cu10 125.6(2) . . ?
Cu2 Se1 Cu10 118.97(4) . . ?
Cu3 Se1 Cu10 68.29(4) . . ?
C7 Se1 Cu1 113.2(2) . . ?
Cu2 Se1 Cu1 64.61(3) . . ?
Cu3 Se1 Cu1 64.06(3) . . ?
Cu10 Se1 Cu1 111.48(4) . . ?
C13 Se2 Cu4 104.8(2) . . ?
C13 Se2 Cu3 108.76(19) . . ?
Cu4 Se2 Cu3 128.29(4) . . ?
C13 Se2 Cu9 126.3(2) . 2_666 ?
Cu4 Se2 Cu9 67.94(5) . 2_666 ?
Cu3 Se2 Cu9 116.65(4) . 2_666 ?
C13 Se2 Cu1 114.1(2) . . ?
Cu4 Se2 Cu1 65.96(3) . . ?
Cu3 Se2 Cu1 64.83(3) . . ?
Cu9 Se2 Cu1 110.33(4) 2_666 . ?
C19 Se3 Cu2 104.3(2) . . ?
C19 Se3 Cu4 106.27(18) . . ?
Cu2 Se3 Cu4 129.16(4) . . ?
C19 Se3 Cu8 129.31(16) . . ?
Cu2 Se3 Cu8 66.56(4) . . ?
Cu4 Se3 Cu8 117.69(4) . . ?
C19 Se3 Cu1 109.18(17) . . ?
Cu2 Se3 Cu1 65.81(3) . . ?
Cu4 Se3 Cu1 66.22(3) . . ?
Cu8 Se3 Cu1 110.70(4) . . ?
C25 Se4 Cu9 102.7(2) . . ?
C25 Se4 Cu7 105.8(2) . 2_666 ?
Cu9 Se4 Cu7 70.85(4) . 2_666 ?
C25 Se4 Cu5 102.9(2) . . ?
Cu9 Se4 Cu5 65.27(4) . . ?
Cu7 Se4 Cu5 131.55(4) 2_666 . ?
C31 Se5 Cu10 106.7(2) . . ?
C31 Se5 Cu6 102.6(2) . . ?
Cu10 Se5 Cu6 70.86(4) . . ?
C31 Se5 Cu7 103.95(19) . 2_666 ?
Cu10 Se5 Cu7 64.80(4) . 2_666 ?
Cu6 Se5 Cu7 133.10(4) . 2_666 ?
C37 Se6 Cu8 104.60(19) . . ?
C37 Se6 Cu5 103.43(18) . . ?
Cu8 Se6 Cu5 70.35(4) . . ?
C37 Se6 Cu6 103.2(2) . 2_666 ?
Cu8 Se6 Cu6 65.57(4) . 2_666 ?
Cu5 Se6 Cu6 132.77(3) . 2_666 ?
Cu8 Se7 Cu8 180.0 . 2_666 ?
Cu8 Se7 Cu9 70.28(4) . . ?
Cu8 Se7 Cu9 109.72(4) 2_666 . ?
Cu8 Se7 Cu9 109.72(4) . 2_666 ?
Cu8 Se7 Cu9 70.28(4) 2_666 2_666 ?
Cu9 Se7 Cu9 180.0 . 2_666 ?
Cu8 Se7 Cu10 110.04(3) . . ?
Cu8 Se7 Cu10 69.96(4) 2_666 . ?
Cu9 Se7 Cu10 69.61(3) . . ?
Cu9 Se7 Cu10 110.39(3) 2_666 . ?
Cu8 Se7 Cu10 69.96(4) . 2_666 ?
Cu8 Se7 Cu10 110.04(4) 2_666 2_666 ?
Cu9 Se7 Cu10 110.39(3) . 2_666 ?
Cu9 Se7 Cu10 69.61(3) 2_666 2_666 ?
Cu10 Se7 Cu10 180.000(1) . 2_666 ?
C1 O1 Cu2 123.9(5) . . ?
C1 O2 Cu5 123.2(4) . . ?
C3 O3 Cu3 123.4(4) . . ?
C3 O4 Cu6 122.9(4) . . ?
C5 O5 Cu4 124.1(5) . . ?
C5 O6 Cu7 125.3(5) . . ?
C43 P1 C55 104.1(3) . . ?
C43 P1 C49 103.0(3) . . ?
C55 P1 C49 104.7(3) . . ?
C43 P1 Cu1 114.9(2) . . ?
C55 P1 Cu1 114.6(2) . . ?
C49 P1 Cu1 114.3(2) . . ?
C58 S1 C61 104.7(7) . . ?
O1 C1 O2 125.2(6) . . ?
O1 C1 C2 118.2(8) . . ?
O2 C1 C2 116.5(7) . . ?
O4 C3 O3 126.4(5) . . ?
O4 C3 C4 117.8(6) . . ?
O3 C3 C4 115.8(6) . . ?
O6 C5 O5 124.6(7) . . ?
O6 C5 C6 118.5(7) . . ?
O5 C5 C6 116.8(7) . . ?
C8 C7 C12 121.5(6) . . ?
C8 C7 Se1 118.0(5) . . ?
C12 C7 Se1 120.5(5) . . ?
C7 C8 C9 118.1(7) . . ?
C10 C9 C8 121.6(8) . . ?
C9 C10 C11 119.8(7) . . ?
C10 C11 C12 120.8(7) . . ?
C7 C12 C11 118.1(7) . . ?
C14 C13 C18 121.7(6) . . ?
C14 C13 Se2 118.3(5) . . ?
C18 C13 Se2 120.1(5) . . ?
C13 C14 C15 118.8(8) . . ?
C16 C15 C14 119.9(8) . . ?
C17 C16 C15 120.9(7) . . ?
C16 C17 C18 120.3(9) . . ?
C13 C18 C17 118.4(8) . . ?
C20 C19 C24 121.0(6) . . ?
C20 C19 Se3 118.6(5) . . ?
C24 C19 Se3 120.3(5) . . ?
C19 C20 C21 118.6(6) . . ?
C22 C21 C20 120.7(7) . . ?
C21 C22 C23 120.4(7) . . ?
C22 C23 C24 120.8(7) . . ?
C19 C24 C23 118.4(6) . . ?
C26 C25 C30 119.7(7) . . ?
C26 C25 Se4 119.2(5) . . ?
C30 C25 Se4 121.0(6) . . ?
C25 C26 C27 120.3(8) . . ?
C28 C27 C26 119.3(8) . . ?
C27 C28 C29 120.9(8) . . ?
C28 C29 C30 119.5(9) . . ?
C25 C30 C29 120.2(8) . . ?
C36 C31 C32 120.7(6) . . ?
C36 C31 Se5 122.8(5) . . ?
C32 C31 Se5 116.5(5) . . ?
C31 C32 C33 119.4(7) . . ?
C34 C33 C32 120.4(7) . . ?
C33 C34 C35 119.6(7) . . ?
C34 C35 C36 119.8(8) . . ?
C31 C36 C35 120.1(7) . . ?
C38 C37 C42 119.9(6) . . ?
C38 C37 Se6 122.7(5) . . ?
C42 C37 Se6 117.3(5) . . ?
C39 C38 C37 119.7(6) . . ?
C38 C39 C40 120.5(7) . . ?
C41 C40 C39 120.1(7) . . ?
C40 C41 C42 120.1(7) . . ?
C41 C42 C37 119.7(8) . . ?
C44 C43 C48 118.9(7) . . ?
C44 C43 P1 118.1(5) . . ?
C48 C43 P1 123.0(5) . . ?
C45 C44 C43 119.2(8) . . ?
C44 C45 C46 122.0(9) . . ?
C47 C46 C45 118.2(9) . . ?
C48 C47 C46 120.2(8) . . ?
C47 C48 C43 121.4(8) . . ?
C54 C49 C50 120.0(7) . . ?
C54 C49 P1 122.4(6) . . ?
C50 C49 P1 117.6(6) . . ?
C51 C50 C49 119.1(9) . . ?
C52 C51 C50 121.9(10) . . ?
C51 C52 C53 119.4(8) . . ?
C54 C53 C52 120.1(10) . . ?
C49 C54 C53 119.3(9) . . ?
C56 C55 C60 118.7(6) . . ?
C56 C55 P1 122.9(5) . . ?
C60 C55 P1 118.4(6) . . ?
C55 C56 C57 120.3(7) . . ?
C58 C57 C56 119.6(8) . . ?
C59 C58 C57 120.6(7) . . ?
C59 C58 S1 116.5(7) . . ?
C57 C58 S1 122.9(7) . . ?
C58 C59 C60 120.3(8) . . ?
C59 C60 C55 120.5(8) . . ?
C62 O7 C63 111.2(14) . . ?
C64 O8 C65 109.4(15) . . ?
O7 C63 C64 109.7(16) . . ?
O8 C64 C63 108.2(18) . . ?
C67 O9 C66 113.6(19) . . ?
C69 O10 C68 122.5(16) . . ?
O9 C67 C68 112(2) . . ?
O10 C68 C67 111.8(18) . . ?
C71 O11 C70 111(3) . . ?
C73 O12 C72 97(2) . . ?
O11 C71 C72 106(3) . . ?
O12 C72 C71 101(3) . . ?
C74 O13 C75 125(3) . . ?
C77 O14 C76 111(4) . . ?
C76 C75 O13 119(3) . . ?
C75 C76 O14 119(3) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 P1 2.244(2) . ?
Cu1 Se3 2.5745(12) . ?
Cu1 Se2 2.6194(13) . ?
Cu1 Se1 2.6554(13) . ?
Cu1 Cu3 2.6859(12) . ?
Cu1 Cu2 2.6988(12) . ?
Cu1 Cu4 2.7251(12) . ?
Cu2 O1 1.937(5) . ?
Cu2 Se1 2.3751(10) . ?
Cu2 Se3 2.3844(10) . ?
Cu2 Cu8 2.6826(18) . ?
Cu2 Cu5 2.7553(16) . ?
Cu3 O3 1.955(4) . ?
Cu3 Se2 2.3765(11) . ?
Cu3 Se1 2.3916(10) . ?
Cu3 Cu10 2.7258(18) . ?
Cu3 Cu6 2.8223(18) . ?
Cu4 O5 1.938(5) . ?
Cu4 Se2 2.3724(11) . ?
Cu4 Se3 2.4074(11) . ?
Cu4 Cu9 2.7143(19) 2_666 ?
Cu4 Cu7 2.7932(17) . ?
Cu5 O2 1.978(5) . ?
Cu5 Se6 2.3956(11) . ?
Cu5 Se4 2.4332(11) . ?
Cu5 Cu9 2.5847(15) . ?
Cu5 Cu8 2.7375(12) . ?
Cu6 O4 1.992(4) . ?
Cu6 Se5 2.3744(11) . ?
Cu6 Se6 2.4162(11) 2_666 ?
Cu6 Cu8 2.5846(14) 2_666 ?
Cu6 Cu10 2.7431(12) . ?
Cu7 O6 1.979(5) . ?
Cu7 Se4 2.3705(11) 2_666 ?
Cu7 Se5 2.4486(10) 2_666 ?
Cu7 Cu10 2.5763(14) 2_666 ?
Cu7 Cu9 2.7407(12) 2_666 ?
Cu8 Se6 2.3561(10) . ?
Cu8 Se7 2.4458(9) . ?
Cu8 Se3 2.5013(16) . ?
Cu8 Cu6 2.5846(14) 2_666 ?
Cu8 Cu9 2.8168(14) . ?
Cu8 Cu10 2.8188(14) 2_666 ?
Cu9 Se4 2.3580(10) . ?
Cu9 Se7 2.4480(9) . ?
Cu9 Se2 2.4825(16) 2_666 ?
Cu9 Cu4 2.7143(19) 2_666 ?
Cu9 Cu7 2.7407(12) 2_666 ?
Cu9 Cu10 2.8079(13) . ?
Cu10 Se5 2.3573(10) . ?
Cu10 Se1 2.4637(17) . ?
Cu10 Se7 2.4711(9) . ?
Cu10 Cu7 2.5763(14) 2_666 ?
Cu10 Cu8 2.8188(14) 2_666 ?
Se1 C7 1.946(6) . ?
Se2 C13 1.953(6) . ?
Se2 Cu9 2.4825(16) 2_666 ?
Se3 C19 1.943(6) . ?
Se4 C25 1.947(7) . ?
Se4 Cu7 2.3705(11) 2_666 ?
Se5 C31 1.952(6) . ?
Se5 Cu7 2.4486(10) 2_666 ?
Se6 C37 1.940(6) . ?
Se6 Cu6 2.4162(11) 2_666 ?
Se7 Cu8 2.4458(9) 2_666 ?
Se7 Cu9 2.4480(9) 2_666 ?
Se7 Cu10 2.4711(9) 2_666 ?
O1 C1 1.247(9) . ?
O2 C1 1.266(10) . ?
O3 C3 1.260(8) . ?
O4 C3 1.244(8) . ?
O5 C5 1.279(8) . ?
O6 C5 1.247(9) . ?
P1 C43 1.817(7) . ?
P1 C55 1.821(7) . ?
P1 C49 1.835(6) . ?
S1 C58 1.770(8) . ?
S1 C61 1.771(17) . ?
C1 C2 1.519(10) . ?
C3 C4 1.518(8) . ?
C5 C6 1.494(11) . ?
C7 C8 1.374(9) . ?
C7 C12 1.389(9) . ?
C8 C9 1.391(10) . ?
C9 C10 1.360(12) . ?
C10 C11 1.363(12) . ?
C11 C12 1.397(10) . ?
C13 C14 1.373(9) . ?
C13 C18 1.377(11) . ?
C14 C15 1.400(9) . ?
C15 C16 1.364(13) . ?
C16 C17 1.365(13) . ?
C17 C18 1.397(11) . ?
C19 C20 1.387(8) . ?
C19 C24 1.393(9) . ?
C20 C21 1.406(10) . ?
C21 C22 1.356(11) . ?
C22 C23 1.377(11) . ?
C23 C24 1.394(10) . ?
C25 C26 1.376(10) . ?
C25 C30 1.384(10) . ?
C26 C27 1.411(11) . ?
C27 C28 1.361(13) . ?
C28 C29 1.388(14) . ?
C29 C30 1.392(11) . ?
C31 C36 1.366(10) . ?
C31 C32 1.396(8) . ?
C32 C33 1.404(10) . ?
C33 C34 1.379(13) . ?
C34 C35 1.404(12) . ?
C35 C36 1.404(10) . ?
C37 C38 1.390(9) . ?
C37 C42 1.393(9) . ?
C38 C39 1.378(10) . ?
C39 C40 1.387(11) . ?
C40 C41 1.375(13) . ?
C41 C42 1.390(12) . ?
C43 C44 1.391(9) . ?
C43 C48 1.400(9) . ?
C44 C45 1.375(13) . ?
C45 C46 1.395(14) . ?
C46 C47 1.391(14) . ?
C47 C48 1.364(12) . ?
C49 C54 1.392(11) . ?
C49 C50 1.396(11) . ?
C50 C51 1.390(11) . ?
C51 C52 1.349(17) . ?
C52 C53 1.406(17) . ?
C53 C54 1.398(11) . ?
C55 C56 1.387(10) . ?
C55 C60 1.407(10) . ?
C56 C57 1.393(10) . ?
C57 C58 1.385(12) . ?
C58 C59 1.369(13) . ?
C59 C60 1.374(11) . ?
O7 C62 1.51(2) . ?
O7 C63 1.53(2) . ?
O8 C64 1.34(2) . ?
O8 C65 1.43(2) . ?
C63 C64 1.58(3) . ?
O9 C67 1.18(2) . ?
O9 C66 1.40(2) . ?
O10 C69 1.35(2) . ?
O10 C68 1.35(2) . ?
C67 C68 1.49(3) . ?
O11 C71 1.23(3) . ?
O11 C70 1.37(3) . ?
O12 C73 1.29(3) . ?
O12 C72 1.42(3) . ?
C71 C72 1.58(4) . ?
O13 C74 1.19(3) . ?
O13 C75 1.40(3) . ?
O14 C77 1.15(4) . ?
O14 C76 1.32(3) . ?
C75 C76 1.06(3) . ?
