#------------------------------------------------------------------------------
#$Date: 2016-03-26 01:55:57 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180115 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/13/7101307.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_7101307
loop_
_publ_author_name
'Robert Davies'
'M. Giovanna Martinelli'
'Andrew J. P. White'
_publ_section_title
;
Discrete copper(I) clusters with Cu6P6Se6 and Cu6P4Se6
cores
;
_journal_issue                   30
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b605191j
_journal_year                    2006
_chemical_formula_sum            'C108 H93 Cu6 P9 Se6'
_chemical_formula_weight         2524.55
_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                 99.657(19)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   16.776(2)
_cell_length_b                   14.959(3)
_cell_length_c                   20.173(6)
_cell_measurement_reflns_used    80
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      19.96
_cell_measurement_theta_min      4.45
_cell_volume                     4990.6(19)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0390
_diffrn_reflns_av_sigmaI/netI    0.0791
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            7684
_diffrn_reflns_theta_full        60.03
_diffrn_reflns_theta_max         60.03
_diffrn_reflns_theta_min         3.18
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    5.631
_exptl_absorpt_correction_T_max  0.7842
_exptl_absorpt_correction_T_min  0.3781
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.680
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plates
_exptl_crystal_F_000             2508
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.547
_refine_diff_density_min         -0.483
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     667
_refine_ls_number_reflns         7398
_refine_ls_number_restraints     664
_refine_ls_restrained_S_all      0.969
_refine_ls_R_factor_all          0.1108
_refine_ls_R_factor_gt           0.0612
_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)+(0.0804P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1463
_refine_ls_wR_factor_ref         0.1679
_reflns_number_gt                4589
_reflns_number_total             7398
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b605191j.txt
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Empirical' changed to
'empirical' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7101307
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
Cu1 Cu 0.41165(9) 0.95378(9) -0.01389(7) 0.0657(4) Uani 1 1 d . . .
Se2 Se 0.40299(6) 0.79837(6) 0.02410(5) 0.0631(3) Uani 1 1 d . . .
Cu3' Cu 0.5433(3) 0.8165(2) 0.0262(3) 0.0668(11) Uani 0.50 1 d P . 1
Cu3 Cu 0.5524(3) 0.7748(3) 0.0296(2) 0.0689(11) Uani 0.50 1 d P . -2
P4 P 0.57281(15) 0.82051(14) -0.07443(11) 0.0599(6) Uani 1 1 d . . .
Se5 Se 0.52812(6) 0.96162(6) -0.08611(5) 0.0622(3) Uani 1 1 d . . .
Cu6 Cu 0.49624(9) 1.07756(9) -0.17575(7) 0.0665(4) Uani 1 1 d . . .
Se7 Se 0.37940(6) 1.14581(6) -0.13139(5) 0.0603(3) Uani 1 1 d . . .
P8 P 0.32281(14) 1.02489(15) -0.09258(11) 0.0563(5) Uani 1 1 d . . .
P9 P 0.40606(15) 0.82226(15) 0.13429(12) 0.0614(6) Uani 1 1 d D . .
P10 P 0.5710(4) 0.6170(4) 0.0506(3) 0.0831(17) Uani 0.50 1 d PD A -2
H10B H 0.5716 0.6111 0.1150 0.100 Uiso 0.35 1 d PR A -2
H10C H 0.5826 0.6067 0.1155 0.100 Uiso 0.15 1 d PR A -3
P11 P 0.45863(18) 1.03085(18) -0.28131(13) 0.0746(7) Uani 1 1 d D . .
H11B H 0.4040 0.9711 -0.2751 0.090 Uiso 0.50 1 d PR B 1
H11C H 0.3930 0.9834 -0.2861 0.090 Uiso 0.50 1 d PR B 2
C1 C 0.7075(5) 0.7319(4) -0.1030(5) 0.097(4) Uani 1 1 d G . .
H1A H 0.6800 0.6813 -0.0923 0.116 Uiso 1 1 calc R . .
C2 C 0.7836(5) 0.7234(5) -0.1210(5) 0.129(6) Uani 1 1 d G . .
H2A H 0.8069 0.6672 -0.1225 0.155 Uiso 1 1 calc R . .
C3 C 0.8247(4) 0.7990(7) -0.1369(5) 0.116(5) Uani 1 1 d G . .
H3A H 0.8756 0.7934 -0.1489 0.139 Uiso 1 1 calc R . .
C4 C 0.7899(5) 0.8830(6) -0.1347(5) 0.124(5) Uani 1 1 d G . .
H4A H 0.8174 0.9336 -0.1453 0.149 Uiso 1 1 calc R . .
C5 C 0.7138(5) 0.8915(4) -0.1166(5) 0.100(4) Uani 1 1 d G . .
H5A H 0.6905 0.9477 -0.1152 0.120 Uiso 1 1 calc R . .
C6 C 0.6726(3) 0.8159(4) -0.1008(4) 0.065(2) Uani 1 1 d G . .
C7 C 0.4677(5) 0.6861(5) -0.1303(3) 0.100(4) Uani 1 1 d G . .
H7A H 0.4657 0.6705 -0.0859 0.120 Uiso 1 1 calc R . .
C8 C 0.4240(6) 0.6371(5) -0.1827(4) 0.131(6) Uani 1 1 d G . .
H8A H 0.3927 0.5888 -0.1734 0.158 Uiso 1 1 calc R . .
C9 C 0.4270(5) 0.6604(5) -0.2489(3) 0.104(4) Uani 1 1 d G . .
H9A H 0.3977 0.6276 -0.2840 0.125 Uiso 1 1 calc R . .
C10 C 0.4737(5) 0.7326(6) -0.2628(2) 0.092(3) Uani 1 1 d G . .
H10A H 0.4757 0.7482 -0.3071 0.110 Uiso 1 1 calc R . .
C11 C 0.5174(5) 0.7816(4) -0.2103(3) 0.089(3) Uani 1 1 d G . .
H11A H 0.5486 0.8299 -0.2196 0.107 Uiso 1 1 calc R . .
C12 C 0.5144(4) 0.7583(4) -0.1441(3) 0.062(2) Uani 1 1 d G . .
C13 C 0.3041(5) 0.8675(4) -0.1672(3) 0.103(4) Uani 1 1 d G . .
H13A H 0.3321 0.8414 -0.1283 0.123 Uiso 1 1 calc R . .
C14 C 0.2762(6) 0.8148(3) -0.2230(4) 0.123(5) Uani 1 1 d G . .
H14A H 0.2857 0.7535 -0.2215 0.147 Uiso 1 1 calc R . .
C15 C 0.2343(6) 0.8537(5) -0.2812(3) 0.100(4) Uani 1 1 d G . .
H15A H 0.2156 0.8185 -0.3185 0.120 Uiso 1 1 calc R . .
C16 C 0.2202(5) 0.9453(5) -0.2834(3) 0.098(4) Uani 1 1 d G . .
H16A H 0.1921 0.9714 -0.3223 0.118 Uiso 1 1 calc R . .
C17 C 0.2480(5) 0.9980(3) -0.2276(3) 0.088(3) Uani 1 1 d G . .
H17A H 0.2386 1.0593 -0.2291 0.106 Uiso 1 1 calc R . .
C18 C 0.2900(4) 0.9591(4) -0.1695(3) 0.062(2) Uani 1 1 d G . .
C19 C 0.2106(4) 1.1538(4) -0.0632(4) 0.086(3) Uani 1 1 d G . .
H19A H 0.2522 1.1952 -0.0622 0.104 Uiso 1 1 calc R . .
C20 C 0.1353(5) 1.1813(4) -0.0509(5) 0.108(4) Uani 1 1 d G . .
H20A H 0.1264 1.2411 -0.0417 0.130 Uiso 1 1 calc R . .
C21 C 0.0732(3) 1.1195(6) -0.0524(4) 0.105(5) Uani 1 1 d G . .
H21A H 0.0228 1.1378 -0.0442 0.126 Uiso 1 1 calc R . .
C22 C 0.0864(4) 1.0301(6) -0.0661(5) 0.108(4) Uani 1 1 d G . .
H22A H 0.0449 0.9888 -0.0671 0.130 Uiso 1 1 calc R . .
C23 C 0.1617(4) 1.0027(4) -0.0784(4) 0.095(4) Uani 1 1 d G . .
H23A H 0.1706 0.9429 -0.0876 0.114 Uiso 1 1 calc R . .
C24 C 0.2238(3) 1.0645(4) -0.0769(3) 0.063(2) Uani 1 1 d G . .
C25 C 0.2457(4) 0.8756(6) 0.0879(3) 0.085(3) Uani 1 1 d G . .
H25A H 0.2620 0.8856 0.0467 0.102 Uiso 1 1 calc R . .
C26 C 0.1664(4) 0.8927(6) 0.0956(4) 0.099(4) Uani 1 1 d G . .
H26A H 0.1295 0.9142 0.0596 0.119 Uiso 1 1 calc R . .
C27 C 0.1422(3) 0.8777(6) 0.1573(4) 0.098(4) Uani 1 1 d G . .
H27A H 0.0891 0.8891 0.1625 0.118 Uiso 1 1 calc R . .
C28 C 0.1973(5) 0.8455(6) 0.2112(3) 0.108(4) Uani 1 1 d G . .
H28A H 0.1811 0.8355 0.2524 0.129 Uiso 1 1 calc R . .
C29 C 0.2766(4) 0.8284(6) 0.2035(3) 0.097(4) Uani 1 1 d G . .
H29A H 0.3135 0.8069 0.2395 0.116 Uiso 1 1 calc R . .
C30 C 0.3009(3) 0.8434(5) 0.1418(3) 0.069(2) Uani 1 1 d G . .
C31 C 0.3701(11) 0.6495(11) 0.1740(9) 0.094(7) Uani 0.50 1 d PGU . 1
H31A H 0.3196 0.6585 0.1478 0.113 Uiso 0.50 1 calc PR . 1
C32 C 0.3874(10) 0.5692(9) 0.2081(10) 0.108(7) Uani 0.50 1 d PGU . 1
H32A H 0.3484 0.5245 0.2048 0.129 Uiso 0.50 1 calc PR . 1
C33 C 0.4629(11) 0.5558(9) 0.2472(10) 0.091(7) Uani 0.50 1 d PGU . 1
H33A H 0.4744 0.5021 0.2701 0.109 Uiso 0.50 1 calc PR . 1
C34 C 0.5212(10) 0.6226(12) 0.2522(11) 0.084(7) Uani 0.50 1 d PGU . 1
H34A H 0.5717 0.6137 0.2784 0.101 Uiso 0.50 1 calc PR . 1
C35 C 0.5039(12) 0.7029(11) 0.2181(13) 0.067(6) Uani 0.50 1 d PGU . 1
H35A H 0.5429 0.7476 0.2214 0.081 Uiso 0.50 1 calc PR . 1
C36 C 0.4284(14) 0.7163(9) 0.1790(11) 0.067(6) Uani 0.50 1 d PGDU . 1
C31' C 0.3671(13) 0.6359(11) 0.1355(9) 0.100(7) Uani 0.50 1 d PGU . 2
H31B H 0.3263 0.6480 0.0993 0.120 Uiso 0.50 1 calc PR . 2
C32' C 0.3771(13) 0.5496(9) 0.1611(11) 0.109(7) Uani 0.50 1 d PGU . 2
H32B H 0.3432 0.5040 0.1421 0.130 Uiso 0.50 1 calc PR . 2
C33' C 0.4380(14) 0.5316(8) 0.2152(11) 0.110(8) Uani 0.50 1 d PGU . 2
H33B H 0.4447 0.4739 0.2324 0.132 Uiso 0.50 1 calc PR . 2
C34' C 0.4887(13) 0.5998(12) 0.2437(11) 0.092(7) Uani 0.50 1 d PGU . 2
H34B H 0.5295 0.5877 0.2799 0.110 Uiso 0.50 1 calc PR . 2
C35' C 0.4787(14) 0.6861(11) 0.2181(13) 0.080(7) Uani 0.50 1 d PGU . 2
H35B H 0.5126 0.7317 0.2371 0.096 Uiso 0.50 1 calc PR . 2
C36' C 0.4178(15) 0.7041(8) 0.1640(12) 0.075(7) Uani 0.50 1 d PGDU . 2
C37 C 0.4204(13) 0.5407(12) 0.0457(9) 0.108(8) Uani 0.50 1 d PG A -2
H37A H 0.4166 0.5767 0.0826 0.130 Uiso 0.50 1 calc PR A -2
C38 C 0.3566(12) 0.4848(14) 0.0195(10) 0.169(17) Uani 0.50 1 d PG A -2
H38A H 0.3102 0.4834 0.0390 0.203 Uiso 0.50 1 calc PR A -2
C39 C 0.3623(13) 0.4311(12) -0.0357(10) 0.086(7) Uani 0.50 1 d PGU A -2
H39A H 0.3196 0.3937 -0.0532 0.103 Uiso 0.50 1 calc PR A -2
C40 C 0.4318(15) 0.4332(14) -0.0648(9) 0.142(14) Uani 0.50 1 d PGU A -2
H40A H 0.4356 0.3973 -0.1017 0.170 Uiso 0.50 1 calc PR A -2
C41 C 0.4955(12) 0.4891(14) -0.0386(11) 0.109(11) Uani 0.50 1 d PGU A -2
H41A H 0.5420 0.4905 -0.0581 0.130 Uiso 0.50 1 calc PR A -2
C42 C 0.4899(11) 0.5428(11) 0.0166(10) 0.084(7) Uani 0.50 1 d PG A -2
C43 C 0.6701(12) 0.4680(16) 0.0436(16) 0.095(8) Uani 0.35 1 d PGU A -2
H43A H 0.6258 0.4346 0.0513 0.114 Uiso 0.35 1 calc PR A -2
C44 C 0.7414(15) 0.4253(12) 0.0355(15) 0.106(9) Uani 0.35 1 d PGU A -2
H44A H 0.7448 0.3632 0.0378 0.127 Uiso 0.35 1 calc PR A -2
C45 C 0.8076(11) 0.4752(17) 0.0239(14) 0.118(10) Uani 0.35 1 d PGU A -2
H45A H 0.8553 0.4466 0.0185 0.142 Uiso 0.35 1 calc PR A -2
C46 C 0.8025(12) 0.5679(17) 0.0205(13) 0.103(9) Uani 0.35 1 d PGU A -2
H46A H 0.8468 0.6013 0.0128 0.123 Uiso 0.35 1 calc PR A -2
C47 C 0.7312(15) 0.6106(12) 0.0286(14) 0.095(8) Uani 0.35 1 d PGU A -2
H47A H 0.7278 0.6726 0.0263 0.114 Uiso 0.35 1 calc PR A -2
C48 C 0.6650(12) 0.5607(16) 0.0401(16) 0.097(10) Uani 0.35 1 d PGDU A -2
C43' C 0.681(3) 0.478(4) 0.027(4) 0.106(12) Uiso 0.15 1 d PGU A -3
H43B H 0.6462 0.4362 0.0405 0.127 Uiso 0.15 1 calc PR A -3
C44' C 0.755(4) 0.451(3) 0.012(4) 0.102(13) Uiso 0.15 1 d PGU A -3
H44B H 0.7702 0.3909 0.0158 0.122 Uiso 0.15 1 calc PR A -3
C45' C 0.808(2) 0.513(5) -0.009(3) 0.120(15) Uiso 0.15 1 d PGU A -3
H45B H 0.8573 0.4950 -0.0184 0.144 Uiso 0.15 1 calc PR A -3
C46' C 0.786(3) 0.603(4) -0.014(3) 0.111(14) Uiso 0.15 1 d PGU A -3
H46B H 0.8205 0.6446 -0.0280 0.134 Uiso 0.15 1 calc PR A -3
C47' C 0.711(4) 0.630(3) 0.000(3) 0.102(14) Uiso 0.15 1 d PGU A -3
H47B H 0.6965 0.6899 -0.0034 0.123 Uiso 0.15 1 calc PR A -3
C48' C 0.659(3) 0.568(5) 0.021(4) 0.094(12) Uiso 0.15 1 d PGDU A -3
C49 C 0.6036(19) 0.961(3) -0.2996(12) 0.092(7) Uani 0.50 1 d PGU . 1
H49A H 0.6210 0.9829 -0.2565 0.110 Uiso 0.50 1 calc PR . 1
C50 C 0.6577(14) 0.917(3) -0.3337(12) 0.130(8) Uani 0.50 1 d PGU . 1
H50A H 0.7113 0.9101 -0.3134 0.156 Uiso 0.50 1 calc PR . 1
C51 C 0.6317(15) 0.884(2) -0.3982(10) 0.137(9) Uani 0.50 1 d PGU . 1
H51A H 0.6679 0.8553 -0.4210 0.165 Uiso 0.50 1 calc PR . 1
C52 C 0.5515(15) 0.895(2) -0.4285(9) 0.126(9) Uani 0.50 1 d PGU . 1
H52A H 0.5341 0.8733 -0.4717 0.151 Uiso 0.50 1 calc PR . 1
C53 C 0.4974(13) 0.939(2) -0.3945(12) 0.110(8) Uani 0.50 1 d PGU . 1
H53A H 0.4438 0.9462 -0.4148 0.132 Uiso 0.50 1 calc PR . 1
C54 C 0.5235(18) 0.972(3) -0.3300(14) 0.085(8) Uani 0.50 1 d PGDU . 1
C55 C 0.4508(9) 1.1767(11) -0.3635(9) 0.099(7) Uani 0.50 1 d PGU . 1
H55A H 0.5052 1.1804 -0.3445 0.119 Uiso 0.50 1 calc PR . 1
C56 C 0.4170(12) 1.2402(10) -0.4102(9) 0.110(7) Uani 0.50 1 d PGU . 1
H56A H 0.4487 1.2865 -0.4223 0.132 Uiso 0.50 1 calc PR . 1
C57 C 0.3357(12) 1.2347(11) -0.4387(8) 0.106(7) Uani 0.50 1 d PGU . 1
H57A H 0.3131 1.2773 -0.4699 0.127 Uiso 0.50 1 calc PR . 1
C58 C 0.2883(9) 1.1656(13) -0.4205(9) 0.119(8) Uani 0.50 1 d PGU . 1
H58A H 0.2340 1.1619 -0.4396 0.143 Uiso 0.50 1 calc PR . 1
C59 C 0.3222(9) 1.1021(11) -0.3739(9) 0.098(7) Uani 0.50 1 d PGU . 1
H59A H 0.2904 1.0559 -0.3618 0.117 Uiso 0.50 1 calc PR . 1
C60 C 0.4034(10) 1.1076(10) -0.3454(7) 0.078(6) Uani 0.50 1 d PGDU . 1
C49' C 0.6161(18) 0.969(3) -0.2844(15) 0.106(8) Uani 0.50 1 d PGU . 2
H49B H 0.6323 1.0035 -0.2463 0.127 Uiso 0.50 1 calc PR . 2
C50' C 0.6723(13) 0.916(3) -0.3096(13) 0.123(9) Uani 0.50 1 d PGU . 2
H50B H 0.7260 0.9153 -0.2884 0.148 Uiso 0.50 1 calc PR . 2
C51' C 0.6483(14) 0.864(2) -0.3665(12) 0.139(9) Uani 0.50 1 d PGU . 2
H51B H 0.6859 0.8283 -0.3833 0.166 Uiso 0.50 1 calc PR . 2
C52' C 0.5680(15) 0.8643(18) -0.3981(10) 0.120(8) Uani 0.50 1 d PGU . 2
H52B H 0.5519 0.8294 -0.4362 0.144 Uiso 0.50 1 calc PR . 2
C53' C 0.5118(12) 0.917(2) -0.3729(12) 0.097(8) Uani 0.50 1 d PGU . 2
H53B H 0.4581 0.9176 -0.3941 0.117 Uiso 0.50 1 calc PR . 2
C54' C 0.5359(17) 0.969(3) -0.3160(16) 0.081(7) Uani 0.50 1 d PGDU . 2
C55' C 0.4969(11) 1.1510(13) -0.3799(10) 0.118(8) Uani 0.50 1 d PGU . 2
H55B H 0.5453 1.1203 -0.3783 0.141 Uiso 0.50 1 calc PR . 2
C56' C 0.4788(13) 1.2227(13) -0.4237(10) 0.131(8) Uani 0.50 1 d PGU . 2
H56B H 0.5151 1.2399 -0.4514 0.157 Uiso 0.50 1 calc PR . 2
C57' C 0.4063(15) 1.2686(12) -0.4262(10) 0.122(8) Uani 0.50 1 d PGU . 2
H57B H 0.3942 1.3166 -0.4555 0.146 Uiso 0.50 1 calc PR . 2
C58' C 0.3520(12) 1.2429(13) -0.3848(11) 0.126(8) Uani 0.50 1 d PGU . 2
H58B H 0.3035 1.2736 -0.3864 0.151 Uiso 0.50 1 calc PR . 2
C59' C 0.3701(12) 1.1713(13) -0.3410(10) 0.117(7) Uani 0.50 1 d PGU . 2
H59B H 0.3337 1.1540 -0.3133 0.141 Uiso 0.50 1 calc PR . 2
C60' C 0.4425(13) 1.1253(11) -0.3385(9) 0.103(8) Uani 0.50 1 d PGDU . 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.7943 1.1372 '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
P8 Cu1 Se5 117.95(8) . 3_675
P8 Cu1 Se2 126.79(9) . .
Se5 Cu1 Se2 105.62(6) 3_675 .
P8 Cu1 Se5 93.08(8) . .
Se5 Cu1 Se5 101.01(6) 3_675 .
Se2 Cu1 Se5 107.65(6) . .
P8 Cu1 Cu3' 151.12(13) . .
Se5 Cu1 Cu3' 87.07(11) 3_675 .
Se2 Cu1 Cu3' 49.75(10) . .
Se5 Cu1 Cu3' 66.48(11) . .
P9 Se2 Cu3' 96.14(15) . .
P9 Se2 Cu1 99.52(7) . .
Cu3' Se2 Cu1 77.67(10) . .
P9 Se2 Cu3 96.97(13) . .
Cu3' Se2 Cu3 14.70(10) . .
Cu1 Se2 Cu3 92.04(12) . .
P4 Cu3' Se7 131.1(3) . 3_675
P4 Cu3' Se2 111.7(2) . .
Se7 Cu3' Se2 116.0(2) 3_675 .
P4 Cu3' Cu1 90.11(17) . .
Se7 Cu3' Cu1 110.11(15) 3_675 .
Se2 Cu3' Cu1 52.58(10) . .
P4 Cu3 P10 114.8(2) . .
P4 Cu3 Se7 119.8(2) . 3_675
P10 Cu3 Se7 107.2(2) . 3_675
P4 Cu3 Se2 102.7(2) . .
P10 Cu3 Se2 104.1(3) . .
Se7 Cu3 Se2 106.72(17) 3_675 .
C12 P4 C6 98.9(3) . .
C12 P4 Cu3' 121.9(3) . .
C6 P4 Cu3' 129.1(3) . .
C12 P4 Se5 105.8(2) . .
C6 P4 Se5 108.1(2) . .
Cu3' P4 Se5 90.00(13) . .
C12 P4 Cu3 114.2(3) . .
C6 P4 Cu3 122.5(3) . .
Cu3' P4 Cu3 16.29(10) . .
Se5 P4 Cu3 106.21(15) . .
P4 Se5 Cu1 108.40(8) . 3_675
P4 Se5 Cu6 139.28(8) . .
Cu1 Se5 Cu6 104.24(6) 3_675 .
P4 Se5 Cu1 99.58(8) . .
Cu1 Se5 Cu1 78.99(6) 3_675 .
Cu6 Se5 Cu1 110.09(6) . .
P11 Cu6 P9 128.97(11) . 3_675
P11 Cu6 Se5 117.77(9) . .
P9 Cu6 Se5 97.91(8) 3_675 .
P11 Cu6 Se7 110.85(10) . .
P9 Cu6 Se7 99.14(8) 3_675 .
Se5 Cu6 Se7 96.30(6) . .
P8 Se7 Cu3' 94.56(13) . 3_675
P8 Se7 Cu3 105.11(13) . 3_675
Cu3' Se7 Cu3 14.99(10) 3_675 3_675
P8 Se7 Cu6 101.44(8) . .
Cu3' Se7 Cu6 94.25(13) 3_675 .
Cu3 Se7 Cu6 102.17(13) 3_675 .
C24 P8 C18 99.5(3) . .
C24 P8 Se7 104.3(2) . .
C18 P8 Se7 102.8(2) . .
C24 P8 Cu1 122.7(2) . .
C18 P8 Cu1 114.2(2) . .
Se7 P8 Cu1 110.96(11) . .
C30 P9 C36 103.3(8) . .
C30 P9 C36' 100.9(9) . .
C36 P9 C36' 11.5(13) . .
C30 P9 Se2 104.4(2) . .
C36 P9 Se2 108.6(8) . .
C36' P9 Se2 98.7(8) . .
C30 P9 Cu6 120.2(3) . 3_675
C36 P9 Cu6 108.3(7) . 3_675
C36' P9 Cu6 118.4(8) . 3_675
Se2 P9 Cu6 111.39(10) . 3_675
C42 P10 C48 106.4(11) . .
C42 P10 C48' 103(3) . .
C48 P10 C48' 12(3) . .
C42 P10 Cu3 118.0(7) . .
C48 P10 Cu3 121.3(10) . .
C48' P10 Cu3 115(3) . .
C54 P11 C60' 94.2(14) . .
C54 P11 C54' 10.2(18) . .
C60' P11 C54' 100.9(15) . .
C54 P11 C60 101.5(12) . .
C60' P11 C60 21.9(8) . .
C54' P11 C60 110.4(13) . .
C54 P11 Cu6 124.8(10) . .
C60' P11 Cu6 110.6(7) . .
C54' P11 Cu6 114.8(10) . .
C60 P11 Cu6 120.0(6) . .
C2 C1 C6 120.0 . .
C3 C2 C1 120.0 . .
C2 C3 C4 120.0 . .
C5 C4 C3 120.0 . .
C4 C5 C6 120.0 . .
C5 C6 C1 120.0 . .
C5 C6 P4 123.2(4) . .
C1 C6 P4 116.8(4) . .
C8 C7 C12 120.0 . .
C9 C8 C7 120.0 . .
C8 C9 C10 120.0 . .
C11 C10 C9 120.0 . .
C10 C11 C12 120.0 . .
C11 C12 C7 120.0 . .
C11 C12 P4 120.7(4) . .
C7 C12 P4 119.3(4) . .
C14 C13 C18 120.0 . .
C13 C14 C15 120.0 . .
C16 C15 C14 120.0 . .
C15 C16 C17 120.0 . .
C16 C17 C18 120.0 . .
C17 C18 C13 120.0 . .
C17 C18 P8 121.6(4) . .
C13 C18 P8 118.3(4) . .
C20 C19 C24 120.0 . .
C19 C20 C21 120.0 . .
C20 C21 C22 120.0 . .
C23 C22 C21 120.0 . .
C24 C23 C22 120.0 . .
C23 C24 C19 120.0 . .
C23 C24 P8 118.5(4) . .
C19 C24 P8 121.5(4) . .
C26 C25 C30 120.0 . .
C25 C26 C27 120.0 . .
C26 C27 C28 120.0 . .
C29 C28 C27 120.0 . .
C28 C29 C30 120.0 . .
C29 C30 C25 120.0 . .
C29 C30 P9 118.6(4) . .
C25 C30 P9 121.4(4) . .
C32 C31 C36 120.0 . .
C31 C32 C33 120.0 . .
C34 C33 C32 120.0 . .
C35 C34 C33 120.0 . .
C34 C35 C36 120.0 . .
C35 C36 C31 120.0 . .
C35 C36 P9 119.8(12) . .
C31 C36 P9 120.2(12) . .
C32' C31' C36' 120.0 . .
C31' C32' C33' 120.0 . .
C34' C33' C32' 120.0 . .
C33' C34' C35' 120.0 . .
C36' C35' C34' 120.0 . .
C35' C36' C31' 120.0 . .
C35' C36' P9 117.4(12) . .
C31' C36' P9 122.6(12) . .
C38 C37 C42 120.0 . .
C39 C38 C37 120.0 . .
C38 C39 C40 120.0 . .
C39 C40 C41 120.0 . .
C42 C41 C40 120.0 . .
C41 C42 C37 120.0 . .
C41 C42 P10 120.9(12) . .
C37 C42 P10 119.1(12) . .
C44 C43 C48 120.0 . .
C45 C44 C43 120.0 . .
C44 C45 C46 120.0 . .
C45 C46 C47 120.0 . .
C48 C47 C46 120.0 . .
C47 C48 C43 120.0 . .
C47 C48 P10 120.0(15) . .
C43 C48 P10 120.0(15) . .
C44' C43' C48' 120.0 . .
C45' C44' C43' 120.0 . .
C44' C45' C46' 120.0 . .
C47' C46' C45' 120.0 . .
C46' C47' C48' 120.0 . .
C47' C48' C43' 120.0 . .
C47' C48' P10 114(4) . .
C43' C48' P10 125(4) . .
C50 C49 C54 120.0 . .
C51 C50 C49 120.0 . .
C50 C51 C52 120.0 . .
C53 C52 C51 120.0 . .
C52 C53 C54 120.0 . .
C53 C54 C49 120.0 . .
C53 C54 P11 123.8(17) . .
C49 C54 P11 116.2(17) . .
C56 C55 C60 120.0 . .
C57 C56 C55 120.0 . .
C58 C57 C56 120.0 . .
C57 C58 C59 120.0 . .
C60 C59 C58 120.0 . .
C59 C60 C55 120.0 . .
C59 C60 P11 126.3(9) . .
C55 C60 P11 113.7(9) . .
C50' C49' C54' 120.0 . .
C49' C50' C51' 120.0 . .
C52' C51' C50' 120.0 . .
C51' C52' C53' 120.0 . .
C54' C53' C52' 120.0 . .
C53' C54' C49' 120.0 . .
C53' C54' P11 118.3(17) . .
C49' C54' P11 121.6(17) . .
C56' C55' C60' 120.0 . .
C55' C56' C57' 120.0 . .
C58' C57' C56' 120.0 . .
C57' C58' C59' 120.0 . .
C60' C59' C58' 120.0 . .
C59' C60' C55' 120.0 . .
C59' C60' P11 116.3(11) . .
C55' C60' P11 123.7(11) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 P8 2.254(3) .
Cu1 Se5 2.4511(17) 3_675
Cu1 Se2 2.4598(16) .
Cu1 Se5 2.6285(19) .
Cu1 Cu3' 3.026(5) .
Se2 P9 2.243(3) .
Se2 Cu3' 2.364(6) .
Se2 Cu3 2.515(5) .
Cu3' P4 2.169(6) .
Cu3' Se7 2.362(6) 3_675
Cu3 P4 2.287(5) .
Cu3 P10 2.409(8) .
Cu3 Se7 2.479(5) 3_675
P4 C12 1.827(5) .
P4 C6 1.841(6) .
P4 Se5 2.239(2) .
Se5 Cu1 2.4511(17) 3_675
Se5 Cu6 2.4979(17) .
Cu6 P11 2.229(3) .
Cu6 P9 2.274(3) 3_675
Cu6 Se7 2.5048(17) .
Se7 P8 2.244(2) .
Se7 Cu3' 2.362(6) 3_675
Se7 Cu3 2.479(5) 3_675
P8 C24 1.839(5) .
P8 C18 1.842(5) .
P9 C30 1.824(5) .
P9 C36 1.830(10) .
P9 C36' 1.866(10) .
P9 Cu6 2.274(3) 3_675
P10 C42 1.800(17) .
P10 C48 1.831(12) .
P10 C48' 1.839(15) .
P11 C54 1.813(11) .
P11 C60' 1.816(10) .
P11 C54' 1.823(12) .
P11 C60 1.856(9) .
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 C8 1.3900 .
C7 C12 1.3900 .
C8 C9 1.3900 .
C9 C10 1.3900 .
C10 C11 1.3900 .
C11 C12 1.3900 .
C13 C14 1.3900 .
C13 C18 1.3900 .
C14 C15 1.3900 .
C15 C16 1.3900 .
C16 C17 1.3900 .
C17 C18 1.3900 .
C19 C20 1.3900 .
C19 C24 1.3900 .
C20 C21 1.3900 .
C21 C22 1.3900 .
C22 C23 1.3900 .
C23 C24 1.3900 .
C25 C26 1.3900 .
C25 C30 1.3900 .
C26 C27 1.3900 .
C27 C28 1.3900 .
C28 C29 1.3900 .
C29 C30 1.3900 .
C31 C32 1.3900 .
C31 C36 1.3900 .
C32 C33 1.3900 .
C33 C34 1.3900 .
C34 C35 1.3900 .
C35 C36 1.3900 .
C31' C32' 1.3900 .
C31' C36' 1.3900 .
C32' C33' 1.3900 .
C33' C34' 1.3900 .
C34' C35' 1.3900 .
C35' C36' 1.3900 .
C37 C38 1.3900 .
C37 C42 1.3900 .
C38 C39 1.3900 .
C39 C40 1.3900 .
C40 C41 1.3900 .
C41 C42 1.3900 .
C43 C44 1.3900 .
C43 C48 1.3900 .
C44 C45 1.3900 .
C45 C46 1.3900 .
C46 C47 1.3900 .
C47 C48 1.3900 .
C43' C44' 1.3900 .
C43' C48' 1.3900 .
C44' C45' 1.3900 .
C45' C46' 1.3900 .
C46' C47' 1.3900 .
C47' C48' 1.3900 .
C49 C50 1.3900 .
C49 C54 1.3900 .
C50 C51 1.3900 .
C51 C52 1.3900 .
C52 C53 1.3900 .
C53 C54 1.3900 .
C55 C56 1.3900 .
C55 C60 1.3900 .
C56 C57 1.3900 .
C57 C58 1.3900 .
C58 C59 1.3900 .
C59 C60 1.3900 .
C49' C50' 1.3900 .
C49' C54' 1.3900 .
C50' C51' 1.3900 .
C51' C52' 1.3900 .
C52' C53' 1.3900 .
C53' C54' 1.3900 .
C55' C56' 1.3900 .
C55' C60' 1.3900 .
C56' C57' 1.3900 .
C57' C58' 1.3900 .
C58' C59' 1.3900 .
C59' C60' 1.3900 .
