#------------------------------------------------------------------------------
#$Date: 2019-11-28 12:53:04 +0200 (Thu, 28 Nov 2019) $
#$Revision: 243841 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/23/7702365.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_7702365
loop_
_publ_author_name
'Zhu, Nianyong'
'Fenske, Dieter'
_publ_section_title
;
 Novel Cu--Se clusters with Se--layer structures:
 [Cu32Se7(SenBu)18(PiPr3)6], [Cu50Se20(SetBu)10(PiPr3)10],
 [Cu73Se35(SePh)3(PiPr3)21], [Cu140Se70(PEt3)34] and [Cu140Se70(PEt3)36]
;
_journal_issue                   7
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              1067
_journal_paper_doi               10.1039/a900021f
_journal_year                    1999
_chemical_compound_source        Diethylether
_chemical_formula_moiety         'C126 H288 Cu32 P6 Se25'
_chemical_formula_structural     'C63 H144 Cu16 P3 Se12.5'
_chemical_formula_sum            'C126 H288 Cu32 P6 Se25'
_chemical_formula_weight         5996.66
_chemical_name_common            Copper-selenato-selenido-cluster
_chemical_name_systematic
;
 The CIF file for the structure of 2
;
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 101.79(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   16.628(3)
_cell_length_b                   29.937(6)
_cell_length_c                   19.847(4)
_cell_measurement_temperature    203(2)
_cell_volume                     9671(3)
_computing_cell_refinement       Stoe-IPDS-software
_computing_data_collection       Stoe-IPDS-software
_computing_data_reduction        Stoe-IPDS-software
_computing_molecular_graphics    Schakal-97
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      203(2)
_diffrn_measurement_device       Stoe-IPDS
_diffrn_measurement_method       Imaging-plate
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoKa
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1211
_diffrn_reflns_av_sigmaI/netI    0.0346
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            11978
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         2.25
_exptl_absorpt_coefficient_mu    8.222
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    2.059
_exptl_crystal_description       Prism
_exptl_crystal_F_000             5824
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.4
_refine_diff_density_max         1.511
_refine_diff_density_min         -1.778
_refine_diff_density_rms         0.248
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.055
_refine_ls_goodness_of_fit_obs   1.055
_refine_ls_hydrogen_treatment    Riding-mode
_refine_ls_matrix_type           full
_refine_ls_number_parameters     871
_refine_ls_number_reflns         11278
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.069
_refine_ls_restrained_S_obs      1.055
_refine_ls_R_factor_all          0.0915
_refine_ls_R_factor_obs          0.0745
_refine_ls_shift/esd_max         -0.023
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=3D1/[s²(Fo²)+( 0.1746P)²+24.3711P] where P=3D(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2330
_refine_ls_wR_factor_obs         0.2017
_reflns_number_observed          8792
_reflns_number_total             11283
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            900021f.txt
_cod_data_source_block           Cu32Se7(SenBu)18(PiPr3)6
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

data item '_refine_ls_weighting_scheme' value 'calc
w=3D1/[s^2^(Fo^2^)+( 0.1746P)^2^+24.3711P] where
P=3D(Fo^2^+2Fc^2^)/3' was changed to 'calc'. A new data item
'_refine_ls_weighting_details' was created with the value set to
'w=3D1/[s^2^(Fo^2^)+( 0.1746P)^2^+24.3711P] where
P=3D(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        9671.3(34)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7702365
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
Se1 Se 0.21350(9) 0.05612(4) 0.21281(6) 0.0300(3) Uani 1 d .
Se2 Se 0.42243(9) 0.14112(4) 0.22519(6) 0.0300(3) Uani 1 d .
Se3 Se 0.75642(9) -0.16747(4) 0.65088(6) 0.0284(3) Uani 1 d .
Se4 Se 0.70536(9) 0.09260(4) 0.53003(6) 0.0256(3) Uani 1 d .
Se5 Se 0.73040(9) -0.13616(4) 0.45406(6) 0.0261(3) Uani 1 d .
Se6 Se 0.48907(9) -0.11316(4) 0.35808(6) 0.0278(3) Uani 1 d .
Se7 Se 0.64443(9) 0.11935(4) 0.32999(6) 0.0264(3) Uani 1 d .
Se8 Se 0.67667(9) -0.01293(4) 0.37175(6) 0.0276(3) Uani 1 d .
Se9 Se 0.26676(9) -0.06763(4) 0.26285(6) 0.0304(3) Uani 1 d .
Se10 Se 0.5000 0.0000 0.5000 0.0264(4) Uani 1 d S
Se11 Se 0.46885(9) 0.02269(4) 0.29665(5) 0.0264(3) Uani 1 d .
Se12 Se 0.46005(9) 0.13006(4) 0.44785(6) 0.0268(3) Uani 1 d .
Se13 Se 0.26446(9) 0.02669(4) 0.40770(6) 0.0272(3) Uani 1 d .
Cu1 Cu 0.24986(11) 0.08849(5) 0.33061(7) 0.0293(4) Uani 1 d .
Cu2 Cu 0.38018(11) 0.14208(5) 0.33401(7) 0.0298(4) Uani 1 d .
Cu3 Cu 0.32882(11) 0.09629(5) 0.46270(7) 0.0288(4) Uani 1 d .
Cu4 Cu 0.2954(2) -0.00673(6) 0.18677(8) 0.0446(5) Uani 1 d .
Cu5 Cu 0.33686(11) -0.00371(5) 0.32088(7) 0.0291(4) Uani 1 d .
Cu6 Cu 0.56098(11) 0.07409(5) 0.49777(7) 0.0267(4) Uani 1 d .
Cu7 Cu 0.51924(11) 0.09159(5) 0.35933(7) 0.0281(4) Uani 1 d .
Cu8 Cu 0.82051(12) -0.12542(6) 0.57018(8) 0.0336(4) Uani 1 d .
Cu9 Cu 0.35706(12) 0.07085(5) 0.24848(8) 0.0313(4) Uani 1 d .
Cu10 Cu 0.62405(11) -0.08329(5) 0.40361(7) 0.0288(4) Uani 1 d .
Cu11 Cu 0.48882(11) -0.03437(5) 0.38623(7) 0.0270(4) Uani 1 d .
Cu12 Cu 0.41461(11) 0.04955(5) 0.40373(7) 0.0301(4) Uani 1 d .
Cu13 Cu 0.66682(11) 0.06103(5) 0.41679(7) 0.0269(4) Uani 1 d .
Cu14 Cu 0.52712(12) 0.17242(5) 0.31789(9) 0.0347(4) Uani 1 d .
Cu15 Cu 0.64155(11) 0.08511(5) 0.62788(7) 0.0275(4) Uani 1 d .
Cu16 Cu 0.64252(12) -0.01221(5) 0.48383(7) 0.0309(4) Uani 1 d .
P1 P 0.5498(3) 0.24526(11) 0.3371(2) 0.0322(8) Uani 1 d .
P2 P 0.9558(3) -0.11342(13) 0.5803(2) 0.0354(8) Uani 1 d .
P3 P 0.3314(4) -0.0231(2) 0.0867(2) 0.064(2) Uani 1 d .
C11 C 0.1788(10) 0.0961(5) 0.1332(7) 0.041(3) Uani 1 d .
H11H H 0.1995(10) 0.1264(5) 0.1451(7) 0.049 Uiso 1 calc R
H11I H 0.2020(10) 0.0856(5) 0.0944(7) 0.049 Uiso 1 calc R
C12 C 0.0841(12) 0.0969(6) 0.1124(8) 0.053(5) Uani 1 d .
H12H H 0.0637(12) 0.0663(6) 0.1036(8) 0.064 Uiso 1 calc R
H12I H 0.0615(12) 0.1090(6) 0.1505(8) 0.064 Uiso 1 calc R
C13 C 0.0546(14) 0.1253(6) 0.0481(9) 0.060(5) Uani 1 d .
H13H H 0.0776(14) 0.1136(6) 0.0100(9) 0.072 Uiso 1 calc R
H13I H 0.0736(14) 0.1561(6) 0.0570(9) 0.072 Uiso 1 calc R
C14 C -0.0393(17) 0.1244(9) 0.0285(14) 0.092(8) Uani 1 d .
H14A H -0.0577(17) 0.1425(9) -0.0123(14) 0.138 Uiso 1 calc R
H14B H -0.0619(17) 0.1363(9) 0.0661(14) 0.138 Uiso 1 calc R
H14C H -0.0580(17) 0.0939(9) 0.0192(14) 0.138 Uiso 1 calc R
C21 C 0.3518(11) 0.1882(5) 0.1704(7) 0.042(4) Uani 1 d .
H21H H 0.2969(11) 0.1871(5) 0.1812(7) 0.050 Uiso 1 calc R
H21I H 0.3753(11) 0.2176(5) 0.1839(7) 0.050 Uiso 1 calc R
C22 C 0.3444(13) 0.1822(6) 0.0943(8) 0.056(5) Uani 1 d .
H22H H 0.3052(13) 0.2043(6) 0.0702(8) 0.068 Uiso 1 calc R
H22I H 0.3219(13) 0.1525(6) 0.0813(8) 0.068 Uiso 1 calc R
C23 C 0.4251(13) 0.1873(8) 0.0703(8) 0.066(6) Uani 1 d .
H23H H 0.4634(13) 0.1644(8) 0.0927(8) 0.079 Uiso 1 calc R
H23I H 0.4488(13) 0.2165(8) 0.0852(8) 0.079 Uiso 1 calc R
C24 C 0.4165(17) 0.1833(10) -0.0080(9) 0.083(8) Uani 1 d .
H24A H 0.4700(17) 0.1869(10) -0.0197(9) 0.125 Uiso 1 calc R
H24B H 0.3798(17) 0.2064(10) -0.0307(9) 0.125 Uiso 1 calc R
H24C H 0.3944(17) 0.1542(10) -0.0231(9) 0.125 Uiso 1 calc R
C31 C 0.8379(11) -0.1843(5) 0.7353(8) 0.039(3) Uani 1 d .
H31H H 0.8900(11) -0.1692(5) 0.7347(8) 0.047 Uiso 1 calc R
H31I H 0.8182(11) -0.1737(5) 0.7758(8) 0.047 Uiso 1 calc R
C32 C 0.8527(17) -0.2335(6) 0.7418(11) 0.075(7) Uani 1 d .
H32H H 0.8756(17) -0.2438(6) 0.7028(11) 0.090 Uiso 1 calc R
H32I H 0.8001(17) -0.2488(6) 0.7397(11) 0.090 Uiso 1 calc R
C33 C 0.9121(18) -0.2463(8) 0.8097(13) 0.087(8) Uani 1 d .
H33H H 0.8873(18) -0.2370(8) 0.8482(13) 0.104 Uiso 1 calc R
H33I H 0.9172(18) -0.2789(8) 0.8116(13) 0.104 Uiso 1 calc R
C34 C 0.9944(19) -0.2273(9) 0.8200(16) 0.103(11) Uani 1 d .
H34A H 1.0264(19) -0.2373(9) 0.8638(16) 0.155 Uiso 1 calc R
H34B H 0.9907(19) -0.1949(9) 0.8199(16) 0.155 Uiso 1 calc R
H34C H 1.0207(19) -0.2369(9) 0.7832(16) 0.155 Uiso 1 calc R
C41 C 0.6934(9) 0.1576(4) 0.5052(5) 0.027(3) Uani 1 d .
H41A H 0.7389(9) 0.1667(4) 0.4837(5) 0.033 Uiso 1 calc R
H41B H 0.6421(9) 0.1621(4) 0.4714(5) 0.033 Uiso 1 calc R
C42 C 0.6929(12) 0.1874(5) 0.5690(7) 0.042(4) Uani 1 d .
H42A H 0.6871(12) 0.2186(5) 0.5540(7) 0.051 Uiso 1 calc R
H42B H 0.6443(12) 0.1798(5) 0.5876(7) 0.051 Uiso 1 calc R
C43 C 0.7682(14) 0.1836(6) 0.6266(7) 0.054(5) Uani 1 d .
H43A H 0.7649(14) 0.2069(6) 0.6606(7) 0.064 Uiso 1 calc R
H43B H 0.7660(14) 0.1547(6) 0.6494(7) 0.064 Uiso 1 calc R
C44 C 0.8475(16) 0.1872(8) 0.6070(11) 0.074(7) Uani 1 d .
H44A H 0.8910(16) 0.1843(8) 0.6476(11) 0.111 Uiso 1 calc R
H44B H 0.8517(16) 0.2161(8) 0.5858(11) 0.111 Uiso 1 calc R
H44C H 0.8528(16) 0.1637(8) 0.5746(11) 0.111 Uiso 1 calc R
C51 C 0.6700(13) -0.1927(4) 0.4525(9) 0.050(4) Uani 1 d .
C52A C 0.7177(27) -0.2343(13) 0.4764(16) 0.053(10) Uani 0.50 d P
C52B C 0.7034(23) -0.2298(15) 0.4164(22) 0.059(11) Uani 0.50 d P
C53 C 0.7852(17) -0.2465(7) 0.4393(15) 0.082(7) Uani 1 d .
C54A C 0.8384(24) -0.2841(11) 0.4622(23) 0.060(11) Uani 0.50 d P
C54B C 0.7974(29) -0.2676(18) 0.5145(23) 0.072(12) Uani 0.50 d P
C61 C 0.4781(12) -0.1057(6) 0.2574(6) 0.050(5) Uani 1 d .
H61A H 0.4284(12) -0.1210(6) 0.2335(6) 0.060 Uiso 1 calc R
H61B H 0.4723(12) -0.0738(6) 0.2459(6) 0.060 Uiso 1 calc R
C62 C 0.5517(17) -0.1242(10) 0.2331(10) 0.083(9) Uani 1 d .
H62A H 0.5416(17) -0.1181(10) 0.1836(10) 0.099 Uiso 1 calc R
H62B H 0.5980(17) -0.1052(10) 0.2541(10) 0.099 Uiso 1 calc R
C63 C 0.5803(30) -0.1660(13) 0.2402(11) 0.158(21) Uani 1 d .
H63A H 0.5354(30) -0.1853(13) 0.2174(11) 0.190 Uiso 1 calc R
H63B H 0.5895(30) -0.1729(13) 0.2894(11) 0.190 Uiso 1 calc R
C64 C 0.6516(27) -0.1802(21) 0.2174(17) 0.240(36) Uani 1 d .
H64A H 0.6610(27) -0.2117(21) 0.2277(17) 0.360 Uiso 1 calc R
H64B H 0.6986(27) -0.1631(21) 0.2408(17) 0.360 Uiso 1 calc R
H64C H 0.6440(27) -0.1756(21) 0.1681(17) 0.360 Uiso 1 calc R
C71 C 0.6342(11) 0.0867(5) 0.2395(7) 0.042(4) Uani 1 d .
H71A H 0.6215(11) 0.0552(5) 0.2456(7) 0.051 Uiso 1 calc R
H71B H 0.5893(11) 0.0997(5) 0.2054(7) 0.051 Uiso 1 calc R
C72 C 0.7137(14) 0.0905(6) 0.2146(8) 0.059(5) Uani 1 d .
H72A H 0.7593(14) 0.0817(6) 0.2517(8) 0.071 Uiso 1 calc R
H72B H 0.7124(14) 0.0698(6) 0.1761(8) 0.071 Uiso 1 calc R
C73 C 0.7285(14) 0.1366(7) 0.1917(9) 0.059(5) Uani 1 d .
H73A H 0.7316(14) 0.1573(7) 0.2305(9) 0.070 Uiso 1 calc R
H73B H 0.6823(14) 0.1458(7) 0.1553(9) 0.070 Uiso 1 calc R
C74 C 0.8101(18) 0.1394(11) 0.1640(13) 0.092(8) Uani 1 d .
H74A H 0.8180(18) 0.1698(11) 0.1495(13) 0.139 Uiso 1 calc R
H74B H 0.8068(18) 0.1194(11) 0.1251(13) 0.139 Uiso 1 calc R
H74C H 0.8561(18) 0.1308(11) 0.2001(13) 0.139 Uiso 1 calc R
C81 C 0.7979(11) -0.0245(6) 0.3950(9) 0.048(4) Uani 1 d .
H81A H 0.8274(11) 0.0040(6) 0.4004(9) 0.058 Uiso 1 calc R
H81B H 0.8118(11) -0.0406(6) 0.4388(9) 0.058 Uiso 1 calc R
C82 C 0.8242(15) -0.0512(8) 0.3400(10) 0.063(6) Uani 1 d .
H82A H 0.7977(15) -0.0805(8) 0.3391(10) 0.075 Uiso 1 calc R
H82B H 0.8835(15) -0.0562(8) 0.3545(10) 0.075 Uiso 1 calc R
C83 C 0.8086(20) -0.0340(9) 0.2665(14) 0.089(9) Uani 1 d .
H83A H 0.7506(20) -0.0258(9) 0.2523(14) 0.107 Uiso 1 calc R
H83B H 0.8415(20) -0.0070(9) 0.2648(14) 0.107 Uiso 1 calc R
C84 C 0.8289(34) -0.0668(15) 0.2182(18) 0.176(27) Uani 1 d .
H84A H 0.8179(34) -0.0542(15) 0.1722(18) 0.264 Uiso 1 calc R
H84B H 0.7957(34) -0.0934(15) 0.2189(18) 0.264 Uiso 1 calc R
H84C H 0.8866(34) -0.0746(15) 0.2314(18) 0.264 Uiso 1 calc R
C91 C 0.1582(12) -0.0576(6) 0.2866(8) 0.049(4) Uani 1 d .
H91A H 0.1631(12) -0.0622(6) 0.3362(8) 0.059 Uiso 1 calc R
H91B H 0.1416(12) -0.0265(6) 0.2763(8) 0.059 Uiso 1 calc R
C92 C 0.0931(12) -0.0878(8) 0.2485(9) 0.056(5) Uani 1 d .
H92A H 0.0432(12) -0.0829(8) 0.2665(9) 0.067 Uiso 1 calc R
H92B H 0.1107(12) -0.1187(8) 0.2599(9) 0.067 Uiso 1 calc R
C93 C 0.0695(22) -0.0842(10) 0.1692(12) 0.109(12) Uani 1 d .
H93A H 0.1188(22) -0.0874(10) 0.1496(12) 0.131 Uiso 1 calc R
H93B H 0.0312(22) -0.1083(10) 0.1508(12) 0.131 Uiso 1 calc R
C94 C 0.0292(24) -0.0387(11) 0.1489(15) 0.112(11) Uani 1 d .
H94A H 0.0144(24) -0.0364(11) 0.0992(15) 0.168 Uiso 1 calc R
H94B H 0.0675(24) -0.0150(11) 0.1668(15) 0.168 Uiso 1 calc R
H94C H -0.0198(24) -0.0358(11) 0.1680(15) 0.168 Uiso 1 calc R
C111 C 0.5501(12) 0.2721(5) 0.2523(8) 0.046(4) Uani 1 d .
H11A H 0.4921(12) 0.2710(5) 0.2273(8) 0.055 Uiso 1 calc R
C112 C 0.5723(16) 0.3204(6) 0.2548(9) 0.063(6) Uani 1 d .
H11B H 0.5410(16) 0.3362(6) 0.2835(9) 0.094 Uiso 1 calc R
H11C H 0.5598(16) 0.3327(6) 0.2086(9) 0.094 Uiso 1 calc R
H11D H 0.6305(16) 0.3237(6) 0.2738(9) 0.094 Uiso 1 calc R
C113 C 0.5965(16) 0.2457(7) 0.2086(8) 0.067(6) Uani 1 d .
H11E H 0.5802(16) 0.2146(7) 0.2084(8) 0.101 Uiso 1 calc R
H11F H 0.6549(16) 0.2483(7) 0.2272(8) 0.101 Uiso 1 calc R
H11G H 0.5842(16) 0.2573(7) 0.1620(8) 0.101 Uiso 1 calc R
C121 C 0.6476(11) 0.2589(4) 0.3974(8) 0.042(4) Uani 1 d .
H12A H 0.6457(11) 0.2415(4) 0.4395(8) 0.050 Uiso 1 calc R
C122 C 0.7207(11) 0.2409(6) 0.3730(10) 0.056(4) Uani 1 d .
H12B H 0.7103(11) 0.2102(6) 0.3580(10) 0.084 Uiso 1 calc R
H12C H 0.7685(11) 0.2420(6) 0.4104(10) 0.084 Uiso 1 calc R
H12D H 0.7307(11) 0.2589(6) 0.3349(10) 0.084 Uiso 1 calc R
C123 C 0.6599(14) 0.3073(6) 0.4219(9) 0.061(5) Uani 1 d .
H12E H 0.6112(14) 0.3175(6) 0.4372(9) 0.091 Uiso 1 calc R
H12F H 0.6692(14) 0.3260(6) 0.3843(9) 0.091 Uiso 1 calc R
H12G H 0.7069(14) 0.3091(6) 0.4598(9) 0.091 Uiso 1 calc R
C131 C 0.4704(11) 0.2767(5) 0.3717(9) 0.044(4) Uani 1 d .
H13A H 0.4868(11) 0.3085(5) 0.3753(9) 0.053 Uiso 1 calc R
C132 C 0.3864(15) 0.2736(6) 0.3241(13) 0.071(6) Uani 1 d .
H13B H 0.3899(15) 0.2846(6) 0.2789(13) 0.106 Uiso 1 calc R
H13C H 0.3473(15) 0.2914(6) 0.3426(13) 0.106 Uiso 1 calc R
H13D H 0.3685(15) 0.2427(6) 0.3206(13) 0.106 Uiso 1 calc R
C133 C 0.4694(22) 0.2598(7) 0.4439(12) 0.101(11) Uani 1 d .
H13E H 0.5240(22) 0.2624(7) 0.4724(12) 0.151 Uiso 1 calc R
H13F H 0.4523(22) 0.2287(7) 0.4417(12) 0.151 Uiso 1 calc R
H13G H 0.4312(22) 0.2775(7) 0.4637(12) 0.151 Uiso 1 calc R
C211 C 1.0140(12) -0.1622(7) 0.6214(9) 0.055(4) Uani 1 d .
H21A H 1.0055(12) -0.1613(7) 0.6694(9) 0.066 Uiso 1 calc R
C212 C 0.9740(21) -0.2075(8) 0.5931(15) 0.094(9) Uani 1 d .
H21B H 0.9149(21) -0.2057(8) 0.5888(15) 0.141 Uiso 1 calc R
H21C H 0.9957(21) -0.2314(8) 0.6245(15) 0.141 Uiso 1 calc R
H21D H 0.9865(21) -0.2134(8) 0.5483(15) 0.141 Uiso 1 calc R
C213 C 1.1061(15) -0.1620(10) 0.6297(13) 0.083(7) Uani 1 d .
H21E H 1.1275(15) -0.1332(10) 0.6474(13) 0.125 Uiso 1 calc R
H21F H 1.1205(15) -0.1673(10) 0.5855(13) 0.125 Uiso 1 calc R
H21G H 1.1297(15) -0.1853(10) 0.6617(13) 0.125 Uiso 1 calc R
C221 C 1.0036(13) -0.0664(7) 0.6356(9) 0.053(4) Uani 1 d .
H22A H 1.0637(13) -0.0666(7) 0.6383(9) 0.063 Uiso 1 calc R
C222 C 0.9857(14) -0.0713(8) 0.7096(9) 0.069(6) Uani 1 d .
H22B H 1.0077(14) -0.0995(8) 0.7294(9) 0.104 Uiso 1 calc R
H22C H 0.9269(14) -0.0705(8) 0.7071(9) 0.104 Uiso 1 calc R
H22D H 1.0115(14) -0.0469(8) 0.7382(9) 0.104 Uiso 1 calc R
C223 C 0.9676(16) -0.0208(7) 0.6050(11) 0.068(6) Uani 1 d .
H22E H 0.9782(16) -0.0172(7) 0.5590(11) 0.101 Uiso 1 calc R
H22F H 0.9934(16) 0.0034(7) 0.6340(11) 0.101 Uiso 1 calc R
H22G H 0.9088(16) -0.0202(7) 0.6029(11) 0.101 Uiso 1 calc R
C231 C 0.9876(11) -0.1002(6) 0.4971(7) 0.043(4) Uani 1 d .
H23A H 0.9525(11) -0.0749(6) 0.4769(7) 0.051 Uiso 1 calc R
C232 C 0.9639(12) -0.1397(8) 0.4464(9) 0.062(5) Uani 1 d .
H23B H 0.9076(12) -0.1485(8) 0.4458(9) 0.093 Uiso 1 calc R
H23C H 1.0003(12) -0.1647(8) 0.4612(9) 0.093 Uiso 1 calc R
H23D H 0.9689(12) -0.1305(8) 0.4006(9) 0.093 Uiso 1 calc R
C233 C 1.0741(13) -0.0853(7) 0.4999(10) 0.059(5) Uani 1 d .
H23E H 1.0870(13) -0.0606(7) 0.5320(10) 0.088 Uiso 1 calc R
H23F H 1.0801(13) -0.0757(7) 0.4545(10) 0.088 Uiso 1 calc R
H23G H 1.1114(13) -0.1099(7) 0.5151(10) 0.088 Uiso 1 calc R
C311 C 0.4251(30) 0.0070(7) 0.0680(13) 0.125(17) Uani 1 d .
H31A H 0.4304(30) -0.0006(7) 0.0205(13) 0.150 Uiso 1 calc R
C312 C 0.5017(25) -0.0087(12) 0.1170(15) 0.124(16) Uani 1 d .
H31B H 0.5068(25) -0.0408(12) 0.1131(15) 0.185 Uiso 1 calc R
H31C H 0.4980(25) -0.0010(12) 0.1638(15) 0.185 Uiso 1 calc R
H31D H 0.5494(25) 0.0058(12) 0.1055(15) 0.185 Uiso 1 calc R
C313 C 0.4146(48) 0.0574(10) 0.0724(23) 0.241(39) Uani 1 d .
H31E H 0.3651(48) 0.0665(10) 0.0405(23) 0.361 Uiso 1 calc R
H31F H 0.4617(48) 0.0722(10) 0.0606(23) 0.361 Uiso 1 calc R
H31G H 0.4104(48) 0.0654(10) 0.1188(23) 0.361 Uiso 1 calc R
C321 C 0.3553(18) -0.0823(6) 0.0784(10) 0.072(7) Uani 1 d .
H32A H 0.3998(18) -0.0888(6) 0.1185(10) 0.087 Uiso 1 calc R
C322 C 0.3898(19) -0.0965(8) 0.0150(11) 0.084(8) Uani 1 d .
H32B H 0.4341(19) -0.0766(8) 0.0098(11) 0.125 Uiso 1 calc R
H32C H 0.3465(19) -0.0950(8) -0.0259(11) 0.125 Uiso 1 calc R
H32D H 0.4104(19) -0.1269(8) 0.0213(11) 0.125 Uiso 1 calc R
C323 C 0.2869(22) -0.1135(8) 0.0854(13) 0.104(11) Uani 1 d .
H32E H 0.2646(22) -0.1049(8) 0.1251(13) 0.157 Uiso 1 calc R
H32F H 0.3079(22) -0.1438(8) 0.0915(13) 0.157 Uiso 1 calc R
H32G H 0.2440(22) -0.1120(8) 0.0443(13) 0.157 Uiso 1 calc R
C331 C 0.2465(32) -0.0114(22) 0.0105(14) 0.237(38) Uani 1 d .
H33A H 0.2561(32) 0.0212(22) 0.0155(14) 0.285 Uiso 1 calc R
C332 C 0.1660(22) -0.0066(14) 0.0217(13) 0.129(14) Uani 1 d .
H33C H 0.1669(22) -0.0080(14) 0.0707(13) 0.194 Uiso 1 calc R
H33D H 0.1318(22) -0.0305(14) -0.0016(13) 0.194 Uiso 1 calc R
H33B H 0.1439(22) 0.0219(14) 0.0037(13) 0.194 Uiso 1 calc R
C333 C 0.2584(32) -0.0103(17) -0.0592(11) 0.216(31) Uani 1 d .
H33F H 0.3163(32) -0.0140(17) -0.0593(11) 0.324 Uiso 1 calc R
H33G H 0.2395(32) 0.0181(17) -0.0800(11) 0.324 Uiso 1 calc R
H33E H 0.2275(32) -0.0344(17) -0.0852(11) 0.324 Uiso 1 calc R
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'
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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
C11 Se1 Cu9 103.7(5) . .
C11 Se1 Cu4 112.5(5) . .
Cu9 Se1 Cu4 68.78(8) . .
C11 Se1 Cu1 119.4(4) . .
Cu9 Se1 Cu1 67.25(7) . .
Cu4 Se1 Cu1 117.42(8) . .
C21 Se2 Cu2 103.4(5) . .
C21 Se2 Cu14 112.7(5) . .
Cu2 Se2 Cu14 67.26(7) . .
C21 Se2 Cu9 118.1(5) . .
Cu2 Se2 Cu9 67.61(6) . .
Cu14 Se2 Cu9 117.46(7) . .
C31 Se3 Cu1 99.5(4) . 3_656
C31 Se3 Cu8 111.6(5) . .
Cu1 Se3 Cu8 68.36(6) 3_656 .
C31 Se3 Cu2 117.4(5) . 3_656
Cu1 Se3 Cu2 66.94(7) 3_656 3_656
Cu8 Se3 Cu2 117.09(7) . 3_656
C41 Se4 Cu13 99.0(3) . .
C41 Se4 Cu15 104.5(4) . .
Cu13 Se4 Cu15 129.90(8) . .
C41 Se4 Cu6 96.5(4) . .
Cu13 Se4 Cu6 66.52(7) . .
Cu15 Se4 Cu6 67.35(7) . .
C51 Se5 Cu3 99.2(5) . 3_656
C51 Se5 Cu10 103.2(5) . .
Cu3 Se5 Cu10 66.08(6) 3_656 .
C51 Se5 Cu8 109.5(5) . .
Cu3 Se5 Cu8 63.61(6) 3_656 .
Cu10 Se5 Cu8 122.99(7) . .
C61 Se6 Cu15 100.3(6) . 3_656
C61 Se6 Cu10 102.9(6) . .
Cu15 Se6 Cu10 128.46(7) 3_656 .
C61 Se6 Cu11 96.8(5) . .
Cu15 Se6 Cu11 65.68(6) 3_656 .
Cu10 Se6 Cu11 66.32(6) . .
C71 Se7 Cu7 97.3(5) . .
C71 Se7 Cu13 104.8(5) . .
Cu7 Se7 Cu13 66.24(7) . .
C71 Se7 Cu14 107.5(5) . .
Cu7 Se7 Cu14 63.05(7) . .
Cu13 Se7 Cu14 122.08(8) . .
C81 Se8 Cu16 101.8(5) . .
C81 Se8 Cu13 102.4(5) . .
Cu16 Se8 Cu13 66.50(6) . .
C81 Se8 Cu10 101.0(5) . .
Cu16 Se8 Cu10 66.36(6) . .
Cu13 Se8 Cu10 130.52(8) . .
C91 Se9 Cu5 98.1(5) . .
C91 Se9 Cu15 104.8(4) . 3_656
Cu5 Se9 Cu15 65.91(6) . 3_656
C91 Se9 Cu4 109.4(5) . .
Cu5 Se9 Cu4 64.64(7) . .
Cu15 Se9 Cu4 122.51(9) 3_656 .
Cu6 Se10 Cu6 180.0 . 3_656
Cu6 Se10 Cu11 71.48(5) . 3_656
Cu6 Se10 Cu11 108.52(5) 3_656 3_656
Cu6 Se10 Cu11 108.52(5) . .
Cu6 Se10 Cu11 71.47(5) 3_656 .
Cu11 Se10 Cu11 180.0 3_656 .
Cu6 Se10 Cu16 106.23(5) . 3_656
Cu6 Se10 Cu16 73.78(5) 3_656 3_656
Cu11 Se10 Cu16 73.39(6) 3_656 3_656
Cu11 Se10 Cu16 106.61(6) . 3_656
Cu6 Se10 Cu16 73.78(5) . .
Cu6 Se10 Cu16 106.22(5) 3_656 .
Cu11 Se10 Cu16 106.61(6) 3_656 .
Cu11 Se10 Cu16 73.39(6) . .
Cu16 Se10 Cu16 180.0 3_656 .
Cu6 Se10 Cu12 68.59(5) . .
Cu6 Se10 Cu12 111.41(5) 3_656 .
Cu11 Se10 Cu12 111.37(5) 3_656 .
Cu11 Se10 Cu12 68.63(5) . .
Cu16 Se10 Cu12 67.58(5) 3_656 .
Cu16 Se10 Cu12 112.42(5) . .
Cu6 Se10 Cu12 111.41(5) . 3_656
Cu6 Se10 Cu12 68.59(5) 3_656 3_656
Cu11 Se10 Cu12 68.63(5) 3_656 3_656
Cu11 Se10 Cu12 111.37(5) . 3_656
Cu16 Se10 Cu12 112.42(5) 3_656 3_656
Cu16 Se10 Cu12 67.58(5) . 3_656
Cu12 Se10 Cu12 180.0 . 3_656
Cu9 Se11 Cu11 133.83(8) . .
Cu9 Se11 Cu7 81.58(7) . .
Cu11 Se11 Cu7 103.68(6) . .
Cu9 Se11 Cu5 67.79(7) . .
Cu11 Se11 Cu5 68.17(7) . .
Cu7 Se11 Cu5 113.16(7) . .
Cu9 Se11 Cu12 76.66(7) . .
Cu11 Se11 Cu12 68.84(6) . .
Cu7 Se11 Cu12 57.83(6) . .
Cu5 Se11 Cu12 57.96(6) . .
Cu2 Se12 Cu6 133.51(7) . .
Cu2 Se12 Cu7 67.95(6) . .
Cu6 Se12 Cu7 68.06(6) . .
Cu2 Se12 Cu3 80.90(7) . .
Cu6 Se12 Cu3 102.79(7) . .
Cu7 Se12 Cu3 112.55(7) . .
Cu2 Se12 Cu12 75.96(6) . .
Cu6 Se12 Cu12 68.34(6) . .
Cu7 Se12 Cu12 57.51(6) . .
Cu3 Se12 Cu12 57.57(6) . .
Cu1 Se13 Cu16 132.35(8) . 3_656
Cu1 Se13 Cu5 80.69(6) . .
Cu16 Se13 Cu5 103.92(8) 3_656 .
Cu1 Se13 Cu3 67.04(6) . .
Cu16 Se13 Cu3 67.70(6) 3_656 .
Cu5 Se13 Cu3 112.78(8) . .
Cu1 Se13 Cu12 75.46(7) . .
Cu16 Se13 Cu12 68.39(7) 3_656 .
Cu5 Se13 Cu12 57.91(6) . .
Cu3 Se13 Cu12 57.64(6) . .
Se13 Cu1 Se3 132.02(7) . 3_656
Se13 Cu1 Se1 105.93(7) . .
Se3 Cu1 Se1 121.20(7) 3_656 .
Se13 Cu1 Cu2 118.17(8) . .
Se3 Cu1 Cu2 57.82(6) 3_656 .
Se1 Cu1 Cu2 107.22(8) . .
Se13 Cu1 Cu3 58.41(5) . .
Se3 Cu1 Cu3 78.06(6) 3_656 .
Se1 Cu1 Cu3 157.72(8) . .
Cu2 Cu1 Cu3 72.13(7) . .
Se13 Cu1 Cu9 104.04(7) . .
Se3 Cu1 Cu9 109.86(8) 3_656 .
Se1 Cu1 Cu9 54.60(6) . .
Cu2 Cu1 Cu9 60.24(6) . .
Cu3 Cu1 Cu9 110.72(8) . .
Se13 Cu1 Cu8 81.56(7) . 3_656
Se3 Cu1 Cu8 56.65(6) 3_656 3_656
Se1 Cu1 Cu8 141.25(9) . 3_656
Cu2 Cu1 Cu8 101.71(7) . 3_656
Cu3 Cu1 Cu8 57.08(6) . 3_656
Cu9 Cu1 Cu8 161.77(9) . 3_656
Se13 Cu1 Cu12 55.59(6) . .
Se3 Cu1 Cu12 111.47(7) 3_656 .
Se1 Cu1 Cu12 108.64(7) . .
Cu2 Cu1 Cu12 64.89(6) . .
Cu3 Cu1 Cu12 50.15(5) . .
Cu9 Cu1 Cu12 64.80(6) . .
Cu8 Cu1 Cu12 106.71(7) 3_656 .
Se12 Cu2 Se2 129.51(9) . .
Se12 Cu2 Se3 106.09(7) . 3_656
Se2 Cu2 Se3 123.87(8) . 3_656
Se12 Cu2 Cu1 102.85(7) . .
Se2 Cu2 Cu1 110.65(8) . .
Se3 Cu2 Cu1 55.25(6) 3_656 .
Se12 Cu2 Cu14 79.70(7) . .
Se2 Cu2 Cu14 57.12(6) . .
Se3 Cu2 Cu14 142.32(8) 3_656 .
Cu1 Cu2 Cu14 161.39(8) . .
Se12 Cu2 Cu9 116.92(7) . .
Se2 Cu2 Cu9 57.09(6) . .
Se3 Cu2 Cu9 107.61(8) 3_656 .
Cu1 Cu2 Cu9 60.18(6) . .
Cu14 Cu2 Cu9 102.00(8) . .
Se12 Cu2 Cu7 57.16(6) . .
Se2 Cu2 Cu7 76.47(7) . .
Se3 Cu2 Cu7 156.31(8) 3_656 .
Cu1 Cu2 Cu7 108.88(7) . .
Cu14 Cu2 Cu7 56.68(6) . .
Cu9 Cu2 Cu7 71.60(7) . .
Se5 Cu3 Cu12 165.45(9) 3_656 .
Se5 Cu3 Se12 111.92(7) 3_656 .
Cu12 Cu3 Se12 64.19(7) . .
Se5 Cu3 Se13 121.10(9) 3_656 .
Cu12 Cu3 Se13 63.54(6) . .
Se12 Cu3 Se13 126.84(8) . .
Se5 Cu3 Cu8 59.96(6) 3_656 3_656
Cu12 Cu3 Cu8 133.80(8) . 3_656
Se12 Cu3 Cu8 131.00(8) . 3_656
Se13 Cu3 Cu8 82.36(7) . 3_656
Se5 Cu3 Cu10 57.43(5) 3_656 3_656
Cu12 Cu3 Cu10 108.24(8) . 3_656
Se12 Cu3 Cu10 95.28(8) . 3_656
Se13 Cu3 Cu10 109.29(7) . 3_656
Cu8 Cu3 Cu10 112.10(8) 3_656 3_656
Se5 Cu3 Cu1 121.68(8) 3_656 .
Cu12 Cu3 Cu1 72.66(7) . .
Se12 Cu3 Cu1 100.71(7) . .
Se13 Cu3 Cu1 54.55(5) . .
Cu8 Cu3 Cu1 62.05(7) 3_656 .
Cu10 Cu3 Cu1 162.29(9) 3_656 .
Se5 Cu3 Cu16 104.68(7) 3_656 3_656
Cu12 Cu3 Cu16 65.73(6) . 3_656
Se12 Cu3 Cu16 109.51(8) . 3_656
Se13 Cu3 Cu16 54.92(6) . 3_656
Cu8 Cu3 Cu16 119.36(9) 3_656 3_656
Cu10 Cu3 Cu16 58.77(5) 3_656 3_656
Cu1 Cu3 Cu16 108.04(7) . 3_656
P3 Cu4 Se1 128.17(14) . .
P3 Cu4 Se9 119.92(15) . .
Se1 Cu4 Se9 104.71(9) . .
P3 Cu4 Cu5 147.9(2) . .
Se1 Cu4 Cu5 78.46(7) . .
Se9 Cu4 Cu5 56.44(5) . .
P3 Cu4 Cu9 116.1(2) . .
Se1 Cu4 Cu9 54.74(6) . .
Se9 Cu4 Cu9 117.07(7) . .
Cu5 Cu4 Cu9 61.04(6) . .
Se9 Cu5 Cu12 166.39(8) . .
Se9 Cu5 Se13 111.67(8) . .
Cu12 Cu5 Se13 63.83(6) . .
Se9 Cu5 Se11 121.57(8) . .
Cu12 Cu5 Se11 63.66(6) . .
Se13 Cu5 Se11 126.67(8) . .
Se9 Cu5 Cu4 58.91(6) . .
Cu12 Cu5 Cu4 134.21(8) . .
Se13 Cu5 Cu4 131.24(9) . .
Se11 Cu5 Cu4 82.70(8) . .
Se9 Cu5 Cu15 57.62(6) . 3_656
Cu12 Cu5 Cu15 109.26(8) . 3_656
Se13 Cu5 Cu15 96.83(7) . 3_656
Se11 Cu5 Cu15 108.32(8) . 3_656
Cu4 Cu5 Cu15 110.36(7) . 3_656
Se9 Cu5 Cu9 120.06(7) . .
Cu12 Cu5 Cu9 73.47(7) . .
Se13 Cu5 Cu9 101.37(7) . .
Se11 Cu5 Cu9 54.73(6) . .
Cu4 Cu5 Cu9 61.58(6) . .
Cu15 Cu5 Cu9 160.57(9) 3_656 .
Se9 Cu5 Cu11 105.58(7) . .
Cu12 Cu5 Cu11 66.07(7) . .
Se13 Cu5 Cu11 109.01(7) . .
Se11 Cu5 Cu11 55.37(6) . .
Cu4 Cu5 Cu11 119.67(9) . .
Cu15 Cu5 Cu11 58.02(6) 3_656 .
Cu9 Cu5 Cu11 108.85(8) . .
Se4 Cu6 Se12 120.96(7) . .
Se4 Cu6 Se10 126.60(7) . .
Se12 Cu6 Se10 112.22(8) . .
Se4 Cu6 Cu13 56.42(6) . .
Se12 Cu6 Cu13 110.10(7) . .
Se10 Cu6 Cu13 101.95(6) . .
Se4 Cu6 Cu15 56.09(6) . .
Se12 Cu6 Cu15 118.39(7) . .
Se10 Cu6 Cu15 102.85(6) . .
Cu13 Cu6 Cu15 109.92(8) . .
Se4 Cu6 Cu7 104.81(8) . .
Se12 Cu6 Cu7 56.54(6) . .
Se10 Cu6 Cu7 99.82(6) . .
Cu13 Cu6 Cu7 58.87(6) . .
Cu15 Cu6 Cu7 156.55(8) . .
Se4 Cu6 Cu12 154.51(8) . .
Se12 Cu6 Cu12 58.96(6) . .
Se10 Cu6 Cu12 58.32(5) . .
Cu13 Cu6 Cu12 98.61(7) . .
Cu15 Cu6 Cu12 149.07(8) . .
Cu7 Cu6 Cu12 52.03(6) . .
Se4 Cu6 Cu11 108.48(7) . 3_656
Se12 Cu6 Cu11 108.96(8) . 3_656
Se10 Cu6 Cu11 54.43(4) . 3_656
Cu13 Cu6 Cu11 140.00(8) . 3_656
Cu15 Cu6 Cu11 56.26(5) . 3_656
Cu7 Cu6 Cu11 146.10(8) . 3_656
Cu12 Cu6 Cu11 94.08(7) . 3_656
Se4 Cu6 Cu16 77.03(7) . .
Se12 Cu6 Cu16 148.71(7) . .
Se10 Cu6 Cu16 53.73(5) . .
Cu13 Cu6 Cu16 55.87(5) . .
Cu15 Cu6 Cu16 92.83(6) . .
Cu7 Cu6 Cu16 95.75(6) . .
Cu12 Cu6 Cu16 93.46(6) . .
Cu11 Cu6 Cu16 85.74(6) 3_656 .
Se7 Cu7 Cu12 166.12(9) . .
Se7 Cu7 Se11 112.71(7) . .
Cu12 Cu7 Se11 63.83(6) . .
Se7 Cu7 Se12 119.93(8) . .
Cu12 Cu7 Se12 64.42(6) . .
Se11 Cu7 Se12 127.29(8) . .
Se7 Cu7 Cu14 59.78(6) . .
Cu12 Cu7 Cu14 133.25(9) . .
Se11 Cu7 Cu14 131.39(8) . .
Se12 Cu7 Cu14 80.92(7) . .
Se7 Cu7 Cu13 57.01(6) . .
Cu12 Cu7 Cu13 109.32(7) . .
Se11 Cu7 Cu13 96.75(7) . .
Se12 Cu7 Cu13 108.90(7) . .
Cu14 Cu7 Cu13 111.10(8) . .
Se7 Cu7 Cu2 120.33(7) . .
Cu12 Cu7 Cu2 73.32(7) . .
Se11 Cu7 Cu2 100.55(8) . .
Se12 Cu7 Cu2 54.89(6) . .
Cu14 Cu7 Cu2 60.96(7) . .
Cu13 Cu7 Cu2 161.56(8) . .
Se7 Cu7 Cu6 104.63(8) . .
Cu12 Cu7 Cu6 66.11(7) . .
Se11 Cu7 Cu6 109.62(7) . .
Se12 Cu7 Cu6 55.40(5) . .
Cu14 Cu7 Cu6 118.81(7) . .
Cu13 Cu7 Cu6 58.69(6) . .
Cu2 Cu7 Cu6 108.82(7) . .
P2 Cu8 Se3 125.87(12) . .
P2 Cu8 Se5 120.27(12) . .
Se3 Cu8 Se5 106.15(8) . .
P2 Cu8 Cu3 149.43(13) . 3_656
Se3 Cu8 Cu3 79.31(8) . 3_656
Se5 Cu8 Cu3 56.43(6) . 3_656
P2 Cu8 Cu1 116.16(12) . 3_656
Se3 Cu8 Cu1 54.99(6) . 3_656
Se5 Cu8 Cu1 116.99(8) . 3_656
Cu3 Cu8 Cu1 60.87(6) 3_656 3_656
Se1 Cu9 Se11 130.93(8) . .
Se1 Cu9 Se2 123.82(8) . .
Se11 Cu9 Se2 104.72(9) . .
Se1 Cu9 Cu1 58.15(6) . .
Se11 Cu9 Cu1 115.55(7) . .
Se2 Cu9 Cu1 108.55(7) . .
Se1 Cu9 Cu2 109.70(8) . .
Se11 Cu9 Cu2 103.02(8) . .
Se2 Cu9 Cu2 55.30(6) . .
Cu1 Cu9 Cu2 59.59(6) . .
Se1 Cu9 Cu5 77.33(7) . .
Se11 Cu9 Cu5 57.48(6) . .
Se2 Cu9 Cu5 155.86(9) . .
Cu1 Cu9 Cu5 70.91(6) . .
Cu2 Cu9 Cu5 109.48(7) . .
Se1 Cu9 Cu4 56.49(7) . .
Se11 Cu9 Cu4 81.74(7) . .
Se2 Cu9 Cu4 141.81(8) . .
Cu1 Cu9 Cu4 101.73(8) . .
Cu2 Cu9 Cu4 161.10(9) . .
Cu5 Cu9 Cu4 57.38(6) . .
Se6 Cu10 Se8 125.76(8) . .
Se6 Cu10 Se5 117.10(8) . .
Se8 Cu10 Se5 113.81(9) . .
Se6 Cu10 Cu3 112.61(8) . 3_656
Se8 Cu10 Cu3 110.07(7) . 3_656
Se5 Cu10 Cu3 56.49(6) . 3_656
Se6 Cu10 Cu16 120.64(9) . .
Se8 Cu10 Cu16 56.67(6) . .
Se5 Cu10 Cu16 106.94(7) . .
Cu3 Cu10 Cu16 62.47(6) 3_656 .
Se6 Cu10 Cu11 57.04(6) . .
Se8 Cu10 Cu11 80.03(7) . .
Se5 Cu10 Cu11 160.24(8) . .
Cu3 Cu10 Cu11 106.42(7) 3_656 .
Cu16 Cu10 Cu11 67.87(7) . .
Se6 Cu11 Se11 121.32(7) . .
Se6 Cu11 Se10 128.08(6) . .
Se11 Cu11 Se10 110.53(6) . .
Se6 Cu11 Cu15 56.66(6) . 3_656
Se11 Cu11 Cu15 110.02(8) . 3_656
Se10 Cu11 Cu15 104.33(7) . 3_656
Se6 Cu11 Cu10 56.64(6) . .
Se11 Cu11 Cu10 117.91(8) . .
Se10 Cu11 Cu10 102.09(7) . .
Cu15 Cu11 Cu10 110.86(7) 3_656 .
Se6 Cu11 Cu5 105.10(7) . .
Se11 Cu11 Cu5 56.47(6) . .
Se10 Cu11 Cu5 100.58(7) . .
Cu15 Cu11 Cu5 58.80(6) 3_656 .
Cu10 Cu11 Cu5 156.94(7) . .
Se6 Cu11 Cu12 155.03(9) . .
Se11 Cu11 Cu12 58.26(5) . .
Se10 Cu11 Cu12 58.11(4) . .
Cu15 Cu11 Cu12 98.92(8) 3_656 .
Cu10 Cu11 Cu12 148.12(8) . .
Cu5 Cu11 Cu12 52.04(5) . .
Se6 Cu11 Cu6 78.19(6) . 3_656
Se11 Cu11 Cu6 149.25(8) . 3_656
Se10 Cu11 Cu6 54.09(4) . 3_656
Cu15 Cu11 Cu6 58.31(6) 3_656 3_656
Cu10 Cu11 Cu6 92.46(7) . 3_656
Cu5 Cu11 Cu6 97.42(7) . 3_656
Cu12 Cu11 Cu6 93.71(6) . 3_656
Se6 Cu11 Cu16 109.15(7) . .
Se11 Cu11 Cu16 106.97(7) . .
Se10 Cu11 Cu16 53.76(5) . .
Cu15 Cu11 Cu16 142.10(7) 3_656 .
Cu10 Cu11 Cu16 55.93(6) . .
Cu5 Cu11 Cu16 145.45(7) . .
Cu12 Cu11 Cu16 93.46(6) . .
Cu6 Cu11 Cu16 85.38(6) 3_656 .
Cu7 Cu12 Cu3 113.72(8) . .
Cu7 Cu12 Cu5 114.02(8) . .
Cu3 Cu12 Cu5 114.23(9) . .
Cu7 Cu12 Se10 103.64(8) . .
Cu3 Cu12 Se10 104.94(6) . .
Cu5 Cu12 Se10 104.77(7) . .
Cu7 Cu12 Se11 58.33(6) . .
Cu3 Cu12 Se11 153.78(9) . .
Cu5 Cu12 Se11 58.38(6) . .
Se10 Cu12 Se11 101.28(7) . .
Cu7 Cu12 Se13 154.19(9) . .
Cu3 Cu12 Se13 58.82(6) . .
Cu5 Cu12 Se13 58.26(6) . .
Se10 Cu12 Se13 102.16(6) . .
Se11 Cu12 Se13 115.98(7) . .
Cu7 Cu12 Se12 58.07(6) . .
Cu3 Cu12 Se12 58.24(6) . .
Cu5 Cu12 Se12 153.56(8) . .
Se10 Cu12 Se12 101.67(6) . .
Se11 Cu12 Se12 115.65(7) . .
Se13 Cu12 Se12 116.35(7) . .
Cu7 Cu12 Cu16 149.74(9) . 3_656
Cu3 Cu12 Cu16 61.85(6) . 3_656
Cu5 Cu12 Cu16 93.20(7) . 3_656
Se10 Cu12 Cu16 54.24(5) . 3_656
Se11 Cu12 Cu16 138.69(7) . 3_656
Se13 Cu12 Cu16 52.69(6) . 3_656
Se12 Cu12 Cu16 102.72(6) . 3_656
Cu7 Cu12 Cu6 61.87(6) . .
Cu3 Cu12 Cu6 92.44(7) . .
Cu5 Cu12 Cu6 150.28(9) . .
Se10 Cu12 Cu6 53.09(5) . .
Se11 Cu12 Cu6 102.88(8) . .
Se13 Cu12 Cu6 138.14(7) . .
Se12 Cu12 Cu6 52.70(5) . .
Cu16 Cu12 Cu6 87.97(7) 3_656 .
Cu7 Cu12 Cu11 92.98(8) . .
Cu3 Cu12 Cu11 150.11(8) . .
Cu5 Cu12 Cu11 61.88(6) . .
Se10 Cu12 Cu11 53.26(4) . .
Se11 Cu12 Cu11 52.90(5) . .
Se13 Cu12 Cu11 102.32(7) . .
Se12 Cu12 Cu11 138.43(9) . .
Cu16 Cu12 Cu11 88.35(6) 3_656 .
Cu6 Cu12 Cu11 88.50(7) . .
Cu7 Cu12 Cu1 105.46(7) . .
Cu3 Cu12 Cu1 57.19(6) . .
Cu5 Cu12 Cu1 68.42(7) . .
Se10 Cu12 Cu1 150.27(7) . .
Se11 Cu12 Cu1 99.02(7) . .
Se13 Cu12 Cu1 48.94(5) . .
Se12 Cu12 Cu1 88.70(6) . .
Cu16 Cu12 Cu1 96.46(7) 3_656 .
Cu6 Cu12 Cu1 140.96(7) . .
Cu11 Cu12 Cu1 130.26(7) . .
Se4 Cu13 Se8 133.20(7) . .
Se4 Cu13 Se7 110.74(7) . .
Se8 Cu13 Se7 114.23(7) . .
Se4 Cu13 Cu16 83.93(6) . .
Se8 Cu13 Cu16 56.75(5) . .
Se7 Cu13 Cu16 159.81(9) . .
Se4 Cu13 Cu6 57.07(6) . .
Se8 Cu13 Cu6 117.79(8) . .
Se7 Cu13 Cu6 107.48(7) . .
Cu16 Cu13 Cu6 68.08(6) . .
Se4 Cu13 Cu7 108.27(8) . .
Se8 Cu13 Cu7 106.58(8) . .
Se7 Cu13 Cu7 56.75(6) . .
Cu16 Cu13 Cu7 106.28(8) . .
Cu6 Cu13 Cu7 62.44(6) . .
P1 Cu14 Se2 124.89(12) . .
P1 Cu14 Se7 120.37(14) . .
Se2 Cu14 Se7 104.55(8) . .
P1 Cu14 Cu7 152.08(12) . .
Se2 Cu14 Cu7 78.75(7) . .
Se7 Cu14 Cu7 57.17(6) . .
P1 Cu14 Cu2 115.82(14) . .
Se2 Cu14 Cu2 55.62(6) . .
Se7 Cu14 Cu2 119.11(8) . .
Cu7 Cu14 Cu2 62.35(7) . .
Se6 Cu15 Se4 128.36(8) 3_656 .
Se6 Cu15 Se9 112.85(7) 3_656 3_656
Se4 Cu15 Se9 116.04(9) . 3_656
Se6 Cu15 Cu11 57.66(6) 3_656 3_656
Se4 Cu15 Cu11 117.41(7) . 3_656
Se9 Cu15 Cu11 108.93(7) 3_656 3_656
Se6 Cu15 Cu5 109.51(8) 3_656 3_656
Se4 Cu15 Cu5 110.47(7) . 3_656
Se9 Cu15 Cu5 56.47(5) 3_656 3_656
Cu11 Cu15 Cu5 63.19(6) 3_656 3_656
Se6 Cu15 Cu6 82.44(7) 3_656 .
Se4 Cu15 Cu6 56.56(6) . .
Se9 Cu15 Cu6 158.49(8) 3_656 .
Cu11 Cu15 Cu6 65.43(6) 3_656 .
Cu5 Cu15 Cu6 105.08(7) 3_656 .
Se8 Cu16 Se13 126.32(9) . 3_656
Se8 Cu16 Se10 122.19(8) . .
Se13 Cu16 Se10 111.40(7) 3_656 .
Se8 Cu16 Cu10 56.97(5) . .
Se13 Cu16 Cu10 111.53(7) 3_656 .
Se10 Cu16 Cu10 101.55(8) . .
Se8 Cu16 Cu13 56.75(5) . .
Se13 Cu16 Cu13 117.49(8) 3_656 .
Se10 Cu16 Cu13 101.04(7) . .
Cu10 Cu16 Cu13 112.15(7) . .
Se8 Cu16 Cu3 107.16(7) . 3_656
Se13 Cu16 Cu3 57.38(5) 3_656 3_656
Se10 Cu16 Cu3 100.40(7) . 3_656
Cu10 Cu16 Cu3 58.76(6) . 3_656
Cu13 Cu16 Cu3 158.11(9) . 3_656
Se8 Cu16 Cu12 155.07(8) . 3_656
Se13 Cu16 Cu12 58.93(6) 3_656 3_656
Se10 Cu16 Cu12 58.19(6) . 3_656
Cu10 Cu16 Cu12 98.10(7) . 3_656
Cu13 Cu16 Cu12 146.85(7) . 3_656
Cu3 Cu16 Cu12 52.42(5) 3_656 3_656
Se8 Cu16 Cu11 74.18(6) . .
Se13 Cu16 Cu11 148.72(8) 3_656 .
Se10 Cu16 Cu11 52.85(5) . .
Cu10 Cu16 Cu11 56.21(6) . .
Cu13 Cu16 Cu11 93.28(6) . .
Cu3 Cu16 Cu11 96.13(7) 3_656 .
Cu12 Cu16 Cu11 92.50(7) 3_656 .
Se8 Cu16 Cu6 107.08(6) . .
Se13 Cu16 Cu6 107.18(6) 3_656 .
Se10 Cu16 Cu6 52.50(5) . .
Cu10 Cu16 Cu6 139.66(8) . .
Cu13 Cu16 Cu6 56.05(6) . .
Cu3 Cu16 Cu6 144.55(8) 3_656 .
Cu12 Cu16 Cu6 92.13(7) 3_656 .
Cu11 Cu16 Cu6 84.58(6) . .
C121 P1 C131 104.3(8) . .
C121 P1 C111 108.8(8) . .
C131 P1 C111 104.3(8) . .
C121 P1 Cu14 114.8(4) . .
C131 P1 Cu14 116.7(5) . .
C111 P1 Cu14 107.3(5) . .
C211 P2 C221 102.5(9) . .
C211 P2 C231 109.8(9) . .
C221 P2 C231 101.3(8) . .
C211 P2 Cu8 109.7(7) . .
C221 P2 Cu8 118.2(7) . .
C231 P2 Cu8 114.3(6) . .
C321 P3 C331 104.4(21) . .
C321 P3 C311 103.9(12) . .
C331 P3 C311 105.4(22) . .
C321 P3 Cu4 113.2(7) . .
C331 P3 Cu4 112.3(11) . .
C311 P3 Cu4 116.6(7) . .
C12 C11 Se1 109.8(11) . .
C13 C12 C11 111.6(15) . .
C12 C13 C14 109.9(18) . .
C22 C21 Se2 112.4(11) . .
C21 C22 C23 114.0(16) . .
C22 C23 C24 113.8(18) . .
C32 C31 Se3 113.2(12) . .
C31 C32 C33 112.5(16) . .
C34 C33 C32 116.1(20) . .
C42 C41 Se4 111.9(8) . .
C43 C42 C41 115.5(14) . .
C44 C43 C42 116.6(14) . .
C52B C51 C52A 46.3(22) . .
C52B C51 Se5 114.2(20) . .
C52A C51 Se5 118.4(23) . .
C52B C52A C51 66.3(25) . .
C52B C52A C53 63.1(24) . .
C51 C52A C53 116.4(24) . .
C52B C52A C54B 119.6(33) . .
C51 C52A C54B 159.6(38) . .
C53 C52A C54B 59.1(23) . .
C52A C52B C53 69.9(32) . .
C52A C52B C51 67.4(24) . .
C53 C52B C51 122.1(30) . .
C52B C53 C54A 148.5(31) . .
C52B C53 C52A 47.0(22) . .
C54A C53 C52A 120.3(28) . .
C52B C53 C54B 111.5(29) . .
C54A C53 C54B 56.3(27) . .
C52A C53 C54B 66.7(25) . .
C54B C54A C53 67.1(28) . .
C54A C54B C53 56.6(24) . .
C54A C54B C52A 108.7(35) . .
C53 C54B C52A 54.2(21) . .
C62 C61 Se6 111.5(11) . .
C63 C62 C61 127.3(30) . .
C62 C63 C64 123.4(47) . .
C72 C71 Se7 109.6(11) . .
C73 C72 C71 112.3(15) . .
C72 C73 C74 111.4(18) . .
C82 C81 Se8 110.9(14) . .
C81 C82 C83 120.2(18) . .
C84 C83 C82 112.7(22) . .
C92 C91 Se9 112.8(14) . .
C91 C92 C93 118.7(17) . .
C94 C93 C92 109.5(24) . .
C112 C111 C113 112.1(15) . .
C112 C111 P1 115.7(11) . .
C113 C111 P1 113.1(11) . .
C122 C121 C123 112.3(16) . .
C122 C121 P1 112.1(11) . .
C123 C121 P1 117.0(12) . .
C132 C131 C133 112.2(21) . .
C132 C131 P1 111.8(13) . .
C133 C131 P1 108.9(14) . .
C213 C211 C212 113.1(20) . .
C213 C211 P2 118.3(16) . .
C212 C211 P2 112.3(16) . .
C223 C221 C222 108.4(16) . .
C223 C221 P2 110.4(14) . .
C222 C221 P2 110.0(14) . .
C233 C231 C232 111.6(14) . .
C233 C231 P2 118.1(12) . .
C232 C231 P2 109.3(12) . .
C312 C311 C313 111.2(36) . .
C312 C311 P3 110.1(14) . .
C313 C311 P3 110.5(31) . .
C323 C321 C322 108.6(16) . .
C323 C321 P3 114.3(20) . .
C322 C321 P3 117.6(15) . .
C332 C331 C333 118.2(33) . .
C332 C331 P3 118.3(19) . .
C333 C331 P3 123.3(32) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Se1 C11 1.972(14) .
Se1 Cu9 2.388(2) .
Se1 Cu4 2.439(2) .
Se1 Cu1 2.489(2) .
Se2 C21 2.005(14) .
Se2 Cu2 2.404(2) .
Se2 Cu14 2.446(2) .
Se2 Cu9 2.455(2) .
Se3 C31 1.99(2) .
Se3 Cu1 2.398(2) 3_656
Se3 Cu8 2.446(2) .
Se3 Cu2 2.471(2) 3_656
Se4 C41 2.007(12) .
Se4 Cu13 2.401(2) .
Se4 Cu15 2.406(2) .
Se4 Cu6 2.419(2) .
Se5 C51 1.96(2) .
Se5 Cu3 2.406(2) 3_656
Se5 Cu10 2.431(2) .
Se5 Cu8 2.500(2) .
Se6 C61 1.981(13) .
Se6 Cu15 2.397(2) 3_656
Se6 Cu10 2.413(2) .
Se6 Cu11 2.424(2) .
Se7 C71 2.020(13) .
Se7 Cu7 2.420(2) .
Se7 Cu13 2.427(2) .
Se7 Cu14 2.489(2) .
Se8 C81 2.00(2) .
Se8 Cu16 2.406(2) .
Se8 Cu13 2.406(2) .
Se8 Cu10 2.414(2) .
Se9 C91 1.98(2) .
Se9 Cu5 2.408(2) .
Se9 Cu15 2.439(2) 3_656
Se9 Cu4 2.475(2) .
Se10 Cu6 2.443(2) .
Se10 Cu6 2.443(2) 3_656
Se10 Cu11 2.4535(14) 3_656
Se10 Cu11 2.4535(14) .
Se10 Cu16 2.483(2) 3_656
Se10 Cu16 2.483(2) .
Se10 Cu12 2.600(2) .
Se10 Cu12 2.600(2) 3_656
Se11 Cu9 2.392(2) .
Se11 Cu11 2.439(2) .
Se11 Cu7 2.466(2) .
Se11 Cu5 2.471(2) .
Se11 Cu12 2.600(2) .
Se12 Cu2 2.402(2) .
Se12 Cu6 2.434(2) .
Se12 Cu7 2.467(2) .
Se12 Cu3 2.477(2) .
Se12 Cu12 2.622(2) .
Se13 Cu1 2.381(2) .
Se13 Cu16 2.420(2) 3_656
Se13 Cu5 2.469(2) .
Se13 Cu3 2.490(2) .
Se13 Cu12 2.605(2) .
Cu1 Se3 2.399(2) 3_656
Cu1 Cu2 2.686(2) .
Cu1 Cu3 2.692(2) .
Cu1 Cu9 2.702(2) .
Cu1 Cu8 2.722(2) 3_656
Cu1 Cu12 3.057(3) .
Cu2 Se3 2.471(2) 3_656
Cu2 Cu14 2.687(3) .
Cu2 Cu9 2.704(2) .
Cu2 Cu7 2.722(2) .
Cu3 Se5 2.406(2) 3_656
Cu3 Cu12 2.458(2) .
Cu3 Cu8 2.587(3) 3_656
Cu3 Cu10 2.637(2) 3_656
Cu3 Cu16 2.735(2) 3_656
Cu4 P3 2.243(4) .
Cu4 Cu5 2.611(2) .
Cu4 Cu9 2.726(3) .
Cu5 Cu12 2.460(2) .
Cu5 Cu15 2.637(2) 3_656
Cu5 Cu9 2.712(2) .
Cu5 Cu11 2.751(3) .
Cu6 Cu13 2.644(2) .
Cu6 Cu15 2.676(2) .
Cu6 Cu7 2.743(2) .
Cu6 Cu12 2.844(3) .
Cu6 Cu11 2.860(2) 3_656
Cu6 Cu16 2.957(2) .
Cu7 Cu12 2.452(2) .
Cu7 Cu14 2.568(2) .
Cu7 Cu13 2.649(3) .
Cu8 P2 2.247(5) .
Cu8 Cu3 2.587(3) 3_656
Cu8 Cu1 2.722(2) 3_656
Cu10 Cu3 2.637(2) 3_656
Cu10 Cu16 2.638(2) .
Cu10 Cu11 2.646(2) .
Cu11 Cu15 2.615(2) 3_656
Cu11 Cu12 2.851(2) .
Cu11 Cu6 2.860(2) 3_656
Cu11 Cu16 2.950(3) .
Cu12 Cu16 2.828(2) 3_656
Cu13 Cu16 2.638(2) .
Cu14 P1 2.233(4) .
Cu15 Se6 2.397(2) 3_656
Cu15 Se9 2.439(2) 3_656
Cu15 Cu11 2.615(2) 3_656
Cu15 Cu5 2.637(2) 3_656
Cu16 Se13 2.420(2) 3_656
Cu16 Cu3 2.735(2) 3_656
Cu16 Cu12 2.828(2) 3_656
P1 C121 1.86(2) .
P1 C131 1.86(2) .
P1 C111 1.87(2) .
P2 C211 1.85(2) .
P2 C221 1.86(2) .
P2 C231 1.877(15) .
P3 C321 1.83(2) .
P3 C331 1.88(3) .
P3 C311 1.90(4) .
C11 C12 1.55(2) .
C12 C13 1.53(2) .
C13 C14 1.53(3) .
C21 C22 1.50(2) .
C22 C23 1.52(3) .
C23 C24 1.54(2) .
C31 C32 1.49(2) .
C32 C33 1.55(3) .
C33 C34 1.46(4) .
C41 C42 1.55(2) .
C42 C43 1.52(3) .
C43 C44 1.45(3) .
C51 C52B 1.49(4) .
C51 C52A 1.50(4) .
C52A C52B 1.17(5) .
C52A C53 1.51(4) .
C52A C54B 1.71(7) .
C52B C53 1.43(5) .
C53 C54A 1.45(4) .
C53 C54B 1.59(5) .
C54A C54B 1.44(6) .
C61 C62 1.51(3) .
C62 C63 1.33(4) .
C63 C64 1.42(5) .
C71 C72 1.51(3) .
C72 C73 1.49(3) .
C73 C74 1.57(3) .
C81 C82 1.49(2) .
C82 C83 1.52(3) .
C83 C84 1.46(4) .
C91 C92 1.49(2) .
C92 C93 1.55(3) .
C93 C94 1.54(4) .
C111 C112 1.49(2) .
C111 C113 1.50(3) .
C121 C122 1.50(3) .
C121 C123 1.53(2) .
C131 C132 1.52(3) .
C131 C133 1.52(3) .
C211 C213 1.51(3) .
C211 C212 1.56(4) .
C221 C223 1.56(3) .
C221 C222 1.56(2) .
C231 C233 1.50(3) .
C231 C232 1.55(2) .
C311 C312 1.51(6) .
C311 C313 1.52(4) .
C321 C323 1.50(4) .
C321 C322 1.55(3) .
C331 C332 1.41(5) .
C331 C333 1.44(3) .
