#------------------------------------------------------------------------------
#$Date: 2016-03-23 23:48:05 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179514 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/11/4341121.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_4341121
loop_
_publ_author_name
'Yang, Xiang-Yuan'
'Li, Yongxin'
'Pullarkat, Sumod A.'
_publ_section_title
;
 A one-pot diastereoselective self assembly of C-stereogenic copper(i)
 diphosphine clusters.
;
_journal_issue                   19
_journal_name_full               'Inorganic chemistry'
_journal_page_first              10232
_journal_page_last               10239
_journal_paper_doi               10.1021/ic501233w
_journal_volume                  53
_journal_year                    2014
_chemical_absolute_configuration ad
_chemical_formula_sum            'C150 H132 Cl6 Cu6 O6 P6'
_chemical_formula_weight         2810.31
_space_group_crystal_system      cubic
_space_group_IT_number           195
_space_group_name_Hall           'P 2 2 3'
_space_group_name_H-M_alt        'P 2 3'
_symmetry_space_group_name_Hall  'P 2 2 3'
_symmetry_space_group_name_H-M   'P 2 3'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   24.3499(19)
_cell_length_b                   24.3499(19)
_cell_length_c                   24.3499(19)
_cell_measurement_reflns_used    6896
_cell_measurement_temperature    103.(2)
_cell_measurement_theta_max      20.7253
_cell_measurement_theta_min      2.3657
_cell_volume                     14437(2)
_computing_cell_refinement       'SAINT V8.32B (Bruker AXS Inc., 2013)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT V8.32B (Bruker AXS Inc., 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      103.(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0788
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            33072
_diffrn_reflns_theta_full        25.37
_diffrn_reflns_theta_max         25.37
_diffrn_reflns_theta_min         1.18
_exptl_absorpt_coefficient_mu    1.097
_exptl_absorpt_correction_T_max  0.81
_exptl_absorpt_correction_T_min  0.67
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc.)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.293
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5784
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.200
_refine_diff_density_max         1.094
_refine_diff_density_min         -1.032
_refine_ls_abs_structure_details
;
Flack x determined using 1697 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.042(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.313
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     842
_refine_ls_number_reflns         8840
_refine_ls_number_restraints     2970
_refine_ls_restrained_S_all      1.175
_refine_ls_R_factor_all          0.2083
_refine_ls_R_factor_gt           0.1173
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3159
_refine_ls_wR_factor_ref         0.3854
_reflns_number_gt                4823
_reflns_number_total             8840
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ic501233w_si_005.cif
_cod_data_source_block           I
_cod_depositor_comments
'Adding full bibliography for 4341116--4341121.cif.'
_cod_original_cell_volume        14437.(3)
_cod_database_code               4341121
#BEGIN Tags that were not found in dictionaries:
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x, y, -z'
'x, -y, -z'
'z, x, y'
'z, -x, -y'
'-z, -x, y'
'-z, x, -y'
'y, z, x'
'-y, z, -x'
'y, -z, -x'
'-y, -z, x'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1 0.1893(8) 0.0241(9) 0.3601(9) 0.070(5) Uani d U P DG 0.648(9) A 1
C C2 0.2460(8) 0.0294(10) 0.3559(10) 0.087(6) Uani d U P DG 0.648(9) A 1
H H2 0.2614 0.0546 0.3304 0.104 Uiso calc U P R 0.648(9) A 1
C C3 0.2802(7) -0.0022(12) 0.3890(11) 0.088(6) Uani d U P DG 0.648(9) A 1
H H3 0.3189 0.0015 0.3861 0.105 Uiso calc U P R 0.648(9) A 1
C C4 0.2577(9) -0.0391(11) 0.4263(10) 0.088(7) Uani d U P DG 0.648(9) A 1
H H4 0.281 -0.0607 0.4489 0.106 Uiso calc U P R 0.648(9) A 1
C C5 0.2010(9) -0.0444(10) 0.4305(9) 0.081(6) Uani d U P DG 0.648(9) A 1
H H5 0.1856 -0.0696 0.4559 0.097 Uiso calc U P R 0.648(9) A 1
C C6 0.1668(7) -0.0128(10) 0.3974(10) 0.071(6) Uani d U P DG 0.648(9) A 1
H H6 0.1281 -0.0165 0.4003 0.086 Uiso calc U P R 0.648(9) A 1
C C7 0.1304(10) 0.0243(8) 0.2546(7) 0.067(5) Uani d U P DG 0.648(9) A 1
C C8 0.1165(10) -0.0307(8) 0.2612(7) 0.070(5) Uani d U P DG 0.648(9) A 1
H H8 0.1196 -0.0476 0.2962 0.084 Uiso calc U P R 0.648(9) A 1
C C9 0.0981(11) -0.0610(8) 0.2164(10) 0.087(6) Uani d U P DG 0.648(9) A 1
H H9 0.0886 -0.0986 0.2209 0.104 Uiso calc U P R 0.648(9) A 1
C C10 0.0936(11) -0.0363(11) 0.1652(8) 0.085(6) Uani d U P DG 0.648(9) A 1
H H10 0.081 -0.0571 0.1346 0.102 Uiso calc U P R 0.648(9) A 1
C C11 0.1075(13) 0.0186(11) 0.1586(7) 0.084(6) Uani d U P DG 0.648(9) A 1
H H11 0.1045 0.0355 0.1236 0.101 Uiso calc U P R 0.648(9) A 1
C C12 0.1259(13) 0.0489(8) 0.2033(9) 0.074(6) Uani d U P DG 0.648(9) A 1
H H12 0.1355 0.0865 0.1989 0.089 Uiso calc U P R 0.648(9) A 1
C C13 0.0809(10) 0.0723(12) 0.3498(10) 0.054(4) Uani d U P D 0.648(9) A 1
H H13 0.0655 0.0347 0.3559 0.065 Uiso calc U P R 0.648(9) A 1
C C14 0.0410(12) 0.1063(15) 0.3128(12) 0.051(5) Uani d U P D 0.648(9) A 1
H H14A 0.0558 0.1439 0.3084 0.062 Uiso calc U P R 0.648(9) A 1
H H14B 0.0394 0.0892 0.2759 0.062 Uiso calc U P R 0.648(9) A 1
C C15 -0.0167(13) 0.110(2) 0.336(3) 0.055(5) Uani d U P D 0.648(9) A 1
C C16 -0.0515(12) 0.1536(13) 0.3160(14) 0.073(5) Uani d U P DG 0.648(9) A 1
C C17 -0.0996(14) 0.1629(16) 0.3454(17) 0.079(6) Uani d U P DG 0.648(9) A 1
H H17 -0.1088 0.1399 0.3756 0.095 Uiso calc U P R 0.648(9) A 1
C C18 -0.1344(12) 0.2057(16) 0.3305(15) 0.092(7) Uani d U P DG 0.648(9) A 1
H H18 -0.1672 0.212 0.3506 0.111 Uiso calc U P R 0.648(9) A 1
C C19 -0.1210(11) 0.2392(12) 0.2863(12) 0.097(7) Uani d U P DG 0.648(9) A 1
C C20 -0.0729(12) 0.2300(12) 0.2570(10) 0.092(7) Uani d U P DG 0.648(9) A 1
H H20 -0.0638 0.2529 0.2268 0.111 Uiso calc U P R 0.648(9) A 1
C C21 -0.0382(10) 0.1872(12) 0.2718(11) 0.084(7) Uani d U P DG 0.648(9) A 1
H H21 -0.0053 0.1809 0.2518 0.101 Uiso calc U P R 0.648(9) A 1
C C22 -0.159(2) 0.283(2) 0.270(2) 0.130(14) Uani d U P D 0.648(9) A 1
H H22A -0.1784 0.2723 0.2361 0.194 Uiso calc U P R 0.648(9) A 1
H H22B -0.1388 0.3171 0.2633 0.194 Uiso calc U P R 0.648(9) A 1
H H22C -0.1863 0.2891 0.2992 0.194 Uiso calc U P R 0.648(9) A 1
C C23 0.0891(11) 0.1011(9) 0.4051(7) 0.053(5) Uani d U P DG 0.648(9) A 1
C C24 0.0700(10) 0.0768(7) 0.4531(9) 0.056(5) Uani d U P DG 0.648(9) A 1
H H24 0.052 0.0422 0.4517 0.067 Uiso calc U P R 0.648(9) A 1
C C25 0.0773(10) 0.1030(8) 0.5033(7) 0.064(6) Uani d U P DG 0.648(9) A 1
H H25 0.0643 0.0864 0.5361 0.077 Uiso calc U P R 0.648(9) A 1
C C26 0.1037(11) 0.1536(9) 0.5054(7) 0.075(6) Uani d U P DG 0.648(9) A 1
H H26 0.1087 0.1715 0.5397 0.09 Uiso calc U P R 0.648(9) A 1
C C27 0.1228(11) 0.1779(8) 0.4574(8) 0.073(5) Uani d U P DG 0.648(9) A 1
C C28 0.1155(11) 0.1516(9) 0.4073(7) 0.063(5) Uani d U P DG 0.648(9) A 1
H H28 0.1285 0.1683 0.3745 0.075 Uiso calc U P R 0.648(9) A 1
C C29 0.1593(12) 0.2301(14) 0.4605(13) 0.081(5) Uani d U P D 0.648(9) A 1
H H29 0.1508 0.249 0.496 0.097 Uiso calc U P R 0.648(9) A 1
C C30 0.2218(12) 0.2170(15) 0.4603(12) 0.085(6) Uani d U P D 0.648(9) A 1
H H30A 0.2283 0.1845 0.4366 0.102 Uiso calc U P R 0.648(9) A 1
H H30B 0.2417 0.2484 0.4439 0.102 Uiso calc U P R 0.648(9) A 1
C C31 0.2453(11) 0.2056(11) 0.5165(12) 0.087(6) Uani d U P D 0.648(9) A 1
C C32 0.2947(8) 0.1728(8) 0.5173(11) 0.100(6) Uani d U P DG 0.648(9) A 1
C C33 0.3201(11) 0.1647(12) 0.5678(9) 0.117(7) Uani d U P DG 0.648(9) A 1
H H33 0.3053 0.1811 0.5999 0.14 Uiso calc U P R 0.648(9) A 1
C C34 0.3670(12) 0.1323(13) 0.5713(11) 0.128(8) Uani d U P DG 0.648(9) A 1
H H34 0.3843 0.1267 0.6058 0.154 Uiso calc U P R 0.648(9) A 1
C C35 0.3886(10) 0.1082(11) 0.5243(14) 0.134(8) Uani d U P DG 0.648(9) A 1
C C36 0.3633(12) 0.1164(13) 0.4738(12) 0.124(8) Uani d U P DG 0.648(9) A 1
H H36 0.378 0.0999 0.4416 0.148 Uiso calc U P R 0.648(9) A 1
C C37 0.3163(11) 0.1487(12) 0.4703(9) 0.113(8) Uani d U P DG 0.648(9) A 1
H H37 0.299 0.1543 0.4358 0.136 Uiso calc U P R 0.648(9) A 1
C C38 0.4422(18) 0.080(2) 0.530(2) 0.188(17) Uani d U P D 0.648(9) A 1
H H38A 0.4542 0.0805 0.568 0.283 Uiso calc U P R 0.648(9) A 1
H H38B 0.4695 0.0978 0.5064 0.283 Uiso calc U P R 0.648(9) A 1
H H38C 0.4381 0.0412 0.5178 0.283 Uiso calc U P R 0.648(9) A 1
C C39 0.1822(8) 0.3409(7) 0.4294(8) 0.107(6) Uani d U P DG 0.648(9) A 1
C C40 0.2211(12) 0.3666(11) 0.3963(10) 0.120(7) Uani d U P DG 0.648(9) A 1
H H40 0.229 0.3523 0.3609 0.143 Uiso calc U P R 0.648(9) A 1
C C41 0.2483(13) 0.4130(12) 0.4151(13) 0.127(7) Uani d U P DG 0.648(9) A 1
H H41 0.2749 0.4305 0.3926 0.152 Uiso calc U P R 0.648(9) A 1
C C42 0.2367(13) 0.4339(10) 0.4670(14) 0.134(8) Uani d U P DG 0.648(9) A 1
H H42 0.2554 0.4657 0.4798 0.161 Uiso calc U P R 0.648(9) A 1
C C43 0.1978(15) 0.4083(12) 0.5000(11) 0.130(8) Uani d U P DG 0.648(9) A 1
H H43 0.1899 0.4226 0.5355 0.156 Uiso calc U P R 0.648(9) A 1
C C44 0.1706(12) 0.3618(10) 0.4812(9) 0.129(8) Uani d U P DG 0.648(9) A 1
H H44 0.144 0.3443 0.5038 0.154 Uiso calc U P R 0.648(9) A 1
C C45 0.0734(7) 0.3004(8) 0.4112(7) 0.097(6) Uani d U P DG 0.648(9) A 1
C C46 0.0311(8) 0.2678(9) 0.3910(11) 0.115(7) Uani d U P DG 0.648(9) A 1
H H46 0.0392 0.234 0.3734 0.138 Uiso calc U P R 0.648(9) A 1
C C47 -0.0231(7) 0.2848(12) 0.3966(13) 0.115(8) Uani d U P DG 0.648(9) A 1
H H47 -0.0521 0.2625 0.3828 0.137 Uiso calc U P R 0.648(9) A 1
C C48 -0.0350(8) 0.3343(13) 0.4224(12) 0.128(8) Uani d U P DG 0.648(9) A 1
H H48 -0.0721 0.3459 0.4263 0.153 Uiso calc U P R 0.648(9) A 1
C C49 0.0073(10) 0.3669(11) 0.4426(12) 0.127(9) Uani d U P DG 0.648(9) A 1
H H49 -0.0009 0.4007 0.4602 0.153 Uiso calc U P R 0.648(9) A 1
C C50 0.0615(9) 0.3499(9) 0.4370(11) 0.121(7) Uani d U P DG 0.648(9) A 1
H H50 0.0904 0.3722 0.4508 0.146 Uiso calc U P R 0.648(9) A 1
O O1 -0.0314(16) 0.0790(15) 0.3727(14) 0.062(9) Uani d U P D 0.648(9) A 1
O O2 0.2240(13) 0.2150(14) 0.5595(10) 0.106(9) Uani d U P D 0.648(9) A 1
P P1 0.1484(6) 0.0669(5) 0.3138(6) 0.058(2) Uani d U P D 0.648(9) A 1
P P2 0.1451(5) 0.2797(5) 0.4042(5) 0.080(3) Uani d U P D 0.648(9) A 1
C C1A 0.1812(15) 0.0245(14) 0.3586(14) 0.069(5) Uani d U P DG 0.352(9) A 2
C C2A 0.2238(16) 0.0496(13) 0.3871(17) 0.073(7) Uani d U P DG 0.352(9) A 2
H H2A 0.2333 0.0867 0.3792 0.088 Uiso calc U P R 0.352(9) A 2
C C3A 0.2525(16) 0.0206(17) 0.4270(17) 0.080(7) Uani d U P DG 0.352(9) A 2
H H3A 0.2816 0.0378 0.4464 0.096 Uiso calc U P R 0.352(9) A 2
C C4A 0.2386(18) -0.0336(17) 0.4384(16) 0.083(8) Uani d U P DG 0.352(9) A 2
H H4A 0.2582 -0.0534 0.4657 0.1 Uiso calc U P R 0.352(9) A 2
C C5A 0.1960(19) -0.0587(14) 0.4100(19) 0.079(7) Uani d U P DG 0.352(9) A 2
H H5A 0.1865 -0.0957 0.4178 0.095 Uiso calc U P R 0.352(9) A 2
C C6A 0.1672(16) -0.0297(14) 0.3701(17) 0.076(7) Uani d U P DG 0.352(9) A 2
H H6A 0.1381 -0.0469 0.3506 0.092 Uiso calc U P R 0.352(9) A 2
C C7A 0.1173(17) 0.0242(16) 0.2549(13) 0.068(5) Uani d U P DG 0.352(9) A 2
C C8A 0.0769(18) -0.0157(17) 0.2613(13) 0.083(7) Uani d U P DG 0.352(9) A 2
H H8A 0.0656 -0.0264 0.297 0.1 Uiso calc U P R 0.352(9) A 2
C C9A 0.0533(18) -0.0400(17) 0.2153(17) 0.082(7) Uani d U P DG 0.352(9) A 2
H H9A 0.0257 -0.0673 0.2197 0.099 Uiso calc U P R 0.352(9) A 2
C C10A 0.070(2) -0.024(2) 0.1630(14) 0.085(7) Uani d U P DG 0.352(9) A 2
H H10A 0.0537 -0.0409 0.1316 0.103 Uiso calc U P R 0.352(9) A 2
C C11A 0.110(2) 0.016(2) 0.1566(12) 0.082(7) Uani d U P DG 0.352(9) A 2
H H11A 0.1216 0.0262 0.1209 0.098 Uiso calc U P R 0.352(9) A 2
C C12A 0.134(2) 0.0398(19) 0.2025(15) 0.076(7) Uani d U P DG 0.352(9) A 2
H H12A 0.1615 0.0671 0.1982 0.091 Uiso calc U P R 0.352(9) A 2
C C13A 0.0804(15) 0.084(2) 0.3532(16) 0.055(5) Uani d U P D 0.352(9) A 2
H H13A 0.0633 0.0478 0.364 0.066 Uiso calc U P R 0.352(9) A 2
C C14A 0.0383(18) 0.116(3) 0.317(2) 0.055(6) Uani d U P D 0.352(9) A 2
H H14C 0.0498 0.1546 0.315 0.066 Uiso calc U P R 0.352(9) A 2
H H14D 0.0389 0.1005 0.2795 0.066 Uiso calc U P R 0.352(9) A 2
C C15A -0.020(2) 0.113(4) 0.339(5) 0.060(6) Uani d U P D 0.352(9) A 2
C C16A -0.057(2) 0.158(2) 0.324(3) 0.074(6) Uani d U P DG 0.352(9) A 2
C C17A -0.108(2) 0.158(3) 0.348(3) 0.079(7) Uani d U P DG 0.352(9) A 2
H H17A -0.1182 0.1283 0.3719 0.094 Uiso calc U P R 0.352(9) A 2
C C18A -0.1441(19) 0.201(3) 0.339(3) 0.088(7) Uani d U P DG 0.352(9) A 2
H H18A -0.1792 0.2009 0.3563 0.105 Uiso calc U P R 0.352(9) A 2
C C19A -0.1290(19) 0.244(2) 0.305(2) 0.094(8) Uani d U P DG 0.352(9) A 2
C C20A -0.078(2) 0.2439(19) 0.280(2) 0.091(8) Uani d U P DG 0.352(9) A 2
H H20A -0.0673 0.2734 0.2566 0.109 Uiso calc U P R 0.352(9) A 2
C C21A -0.0414(17) 0.201(2) 0.289(2) 0.082(7) Uani d U P DG 0.352(9) A 2
H H21A -0.0063 0.2007 0.2722 0.098 Uiso calc U P R 0.352(9) A 2
C C22A -0.170(3) 0.288(3) 0.297(3) 0.100(14) Uani d U P D 0.352(9) A 2
H H22D -0.1962 0.2881 0.3267 0.15 Uiso calc U P R 0.352(9) A 2
H H22E -0.1888 0.2826 0.2617 0.15 Uiso calc U P R 0.352(9) A 2
H H22F -0.1506 0.3239 0.2957 0.15 Uiso calc U P R 0.352(9) A 2
C C23A 0.095(2) 0.1155(17) 0.4061(14) 0.057(6) Uani d U P DG 0.352(9) A 2
C C24A 0.0682(19) 0.0981(15) 0.4537(16) 0.059(7) Uani d U P DG 0.352(9) A 2
H H24A 0.047 0.0653 0.4534 0.07 Uiso calc U P R 0.352(9) A 2
C C25A 0.0728(19) 0.1286(16) 0.5017(14) 0.064(7) Uani d U P DG 0.352(9) A 2
H H25A 0.0548 0.1167 0.5342 0.076 Uiso calc U P R 0.352(9) A 2
C C26A 0.104(2) 0.1765(16) 0.5022(13) 0.070(7) Uani d U P DG 0.352(9) A 2
H H26A 0.107 0.1974 0.535 0.084 Uiso calc U P R 0.352(9) A 2
C C27A 0.130(2) 0.1939(16) 0.4546(15) 0.075(6) Uani d U P DG 0.352(9) A 2
C C28A 0.126(2) 0.1634(18) 0.4066(14) 0.066(6) Uani d U P DG 0.352(9) A 2
H H28A 0.1435 0.1753 0.3741 0.08 Uiso calc U P R 0.352(9) A 2
C C29A 0.1652(17) 0.2477(19) 0.4569(19) 0.085(5) Uani d U P D 0.352(9) A 2
H H29A 0.1541 0.2679 0.491 0.102 Uiso calc U P R 0.352(9) A 2
C C30A 0.2285(17) 0.236(2) 0.4614(18) 0.089(7) Uani d U P D 0.352(9) A 2
H H30C 0.2376 0.201 0.4427 0.107 Uiso calc U P R 0.352(9) A 2
H H30D 0.2495 0.2659 0.4436 0.107 Uiso calc U P R 0.352(9) A 2
C C31A 0.2436(15) 0.2323(17) 0.5221(18) 0.096(7) Uani d U P D 0.352(9) A 2
C C32A 0.2964(13) 0.2065(13) 0.5297(18) 0.108(7) Uani d U P DG 0.352(9) A 2
C C33A 0.3162(17) 0.200(2) 0.5829(16) 0.113(8) Uani d U P DG 0.352(9) A 2
H H33A 0.2953 0.2133 0.6131 0.136 Uiso calc U P R 0.352(9) A 2
C C34A 0.3665(19) 0.175(2) 0.5919(17) 0.126(9) Uani d U P DG 0.352(9) A 2
H H34A 0.38 0.1706 0.6282 0.151 Uiso calc U P R 0.352(9) A 2
C C35A 0.3971(16) 0.156(2) 0.548(2) 0.128(9) Uani d U P DG 0.352(9) A 2
C C36A 0.3774(18) 0.162(2) 0.4945(19) 0.125(8) Uani d U P DG 0.352(9) A 2
H H36A 0.3983 0.1489 0.4642 0.15 Uiso calc U P R 0.352(9) A 2
C C37A 0.3270(18) 0.1873(19) 0.4855(15) 0.115(8) Uani d U P DG 0.352(9) A 2
H H37A 0.3135 0.1916 0.4491 0.137 Uiso calc U P R 0.352(9) A 2
C C38A 0.452(2) 0.133(3) 0.559(4) 0.150(16) Uani d U P D 0.352(9) A 2
H H38D 0.4573 0.0988 0.5384 0.225 Uiso calc U P R 0.352(9) A 2
H H38E 0.4558 0.1254 0.5985 0.225 Uiso calc U P R 0.352(9) A 2
H H38F 0.4804 0.1596 0.5481 0.225 Uiso calc U P R 0.352(9) A 2
C C39A 0.2027(12) 0.3554(12) 0.4180(18) 0.113(6) Uani d U P DG 0.352(9) A 2
C C40A 0.219(2) 0.3904(19) 0.3758(17) 0.122(8) Uani d U P DG 0.352(9) A 2
H H40A 0.2072 0.3832 0.3392 0.146 Uiso calc U P R 0.352(9) A 2
C C41A 0.251(3) 0.436(2) 0.387(2) 0.129(8) Uani d U P DG 0.352(9) A 2
H H41A 0.2619 0.4598 0.3582 0.155 Uiso calc U P R 0.352(9) A 2
C C42A 0.268(2) 0.4464(17) 0.441(3) 0.128(9) Uani d U P DG 0.352(9) A 2
H H42A 0.29 0.4775 0.4484 0.154 Uiso calc U P R 0.352(9) A 2
C C43A 0.252(2) 0.411(2) 0.483(2) 0.126(8) Uani d U P DG 0.352(9) A 2
H H43A 0.2634 0.4187 0.5195 0.152 Uiso calc U P R 0.352(9) A 2
C C44A 0.219(2) 0.3659(18) 0.4716(17) 0.121(7) Uani d U P DG 0.352(9) A 2
H H44A 0.2086 0.342 0.5005 0.146 Uiso calc U P R 0.352(9) A 2
C C45A 0.0925(13) 0.3180(17) 0.3826(9) 0.106(6) Uani d U P DG 0.352(9) A 2
C C46A 0.0473(17) 0.2840(16) 0.375(2) 0.112(8) Uani d U P DG 0.352(9) A 2
H H46A 0.051 0.2454 0.3794 0.134 Uiso calc U P R 0.352(9) A 2
C C47A -0.0034(14) 0.306(2) 0.362(2) 0.124(8) Uani d U P DG 0.352(9) A 2
H H47A -0.0344 0.2832 0.3567 0.149 Uiso calc U P R 0.352(9) A 2
C C48A -0.0089(16) 0.363(2) 0.3555(18) 0.136(10) Uani d U P DG 0.352(9) A 2
H H48A -0.0436 0.3783 0.3463 0.163 Uiso calc U P R 0.352(9) A 2
C C49A 0.036(2) 0.3970(17) 0.363(3) 0.134(11) Uani d U P DG 0.352(9) A 2
H H49A 0.0326 0.4356 0.3587 0.161 Uiso calc U P R 0.352(9) A 2
C C50A 0.0871(17) 0.3745(16) 0.376(2) 0.120(9) Uani d U P DG 0.352(9) A 2
H H50A 0.118 0.3978 0.3814 0.144 Uiso calc U P R 0.352(9) A 2
O O1A -0.037(2) 0.072(2) 0.362(3) 0.048(11) Uani d U P D 0.352(9) A 2
O O2A 0.215(2) 0.248(2) 0.558(2) 0.110(12) Uani d U P D 0.352(9) A 2
P P1A 0.1424(11) 0.0683(10) 0.3111(11) 0.061(4) Uani d U P D 0.352(9) A 2
P P2A 0.1599(11) 0.2957(10) 0.4002(8) 0.094(5) Uani d U P D 0.352(9) A 2
Cl Cl1 0.2539(3) 0.1989(3) 0.3284(2) 0.0788(16) Uani d U . . 1.0 . .
Cl Cl2 0.1245(2) 0.20925(18) 0.2532(2) 0.0555(12) Uani d U . . 1.0 . .
Cu Cu1 0.18913(11) 0.14047(10) 0.28160(10) 0.0618(8) Uani d U . D 1.0 . .
Cu Cu2 0.17663(15) 0.26033(12) 0.32028(12) 0.0834(10) Uani d U . D 1.0 . .
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'
Cl Cl 0.1484 0.1585 '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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
C2 C1 C6 . . 120.0
C2 C1 P1 . . 116.2(11)
C6 C1 P1 . . 123.8(11)
C1 C2 C3 . . 120.0
C1 C2 H2 . . 120.0
C3 C2 H2 . . 120.0
C4 C3 C2 . . 120.0
C4 C3 H3 . . 120.0
C2 C3 H3 . . 120.0
C5 C4 C3 . . 120.0
C5 C4 H4 . . 120.0
C3 C4 H4 . . 120.0
C4 C5 C6 . . 120.0
C4 C5 H5 . . 120.0
C6 C5 H5 . . 120.0
C5 C6 C1 . . 120.0
C5 C6 H6 . . 120.0
C1 C6 H6 . . 120.0
C8 C7 C12 . . 120.0
C8 C7 P1 . . 121.0(12)
C12 C7 P1 . . 118.7(12)
C9 C8 C7 . . 120.0
C9 C8 H8 . . 120.0
C7 C8 H8 . . 120.0
C10 C9 C8 . . 120.0
C10 C9 H9 . . 120.0
C8 C9 H9 . . 120.0
C9 C10 C11 . . 120.0
C9 C10 H10 . . 120.0
C11 C10 H10 . . 120.0
C12 C11 C10 . . 120.0
C12 C11 H11 . . 120.0
C10 C11 H11 . . 120.0
C11 C12 C7 . . 120.0
C11 C12 H12 . . 120.0
C7 C12 H12 . . 120.0
C23 C13 C14 . . 110.3(19)
C23 C13 P1 . . 109.4(16)
C14 C13 P1 . . 108.2(16)
C23 C13 H13 . . 109.7
C14 C13 H13 . . 109.7
P1 C13 H13 . . 109.7
C15 C14 C13 . . 113.(2)
C15 C14 H14A . . 109.1
C13 C14 H14A . . 109.1
C15 C14 H14B . . 109.1
C13 C14 H14B . . 109.1
H14A C14 H14B . . 107.8
O1 C15 C16 . . 122.(2)
O1 C15 C14 . . 121.(2)
C16 C15 C14 . . 116.9(19)
C17 C16 C21 . . 120.0
C17 C16 C15 . . 116.0(17)
C21 C16 C15 . . 124.0(16)
C18 C17 C16 . . 120.0
C18 C17 H17 . . 120.0
C16 C17 H17 . . 120.0
C17 C18 C19 . . 120.0
C17 C18 H18 . . 120.0
C19 C18 H18 . . 120.0
C20 C19 C18 . . 120.0
C20 C19 C22 . . 121.(2)
C18 C19 C22 . . 119.(2)
C19 C20 C21 . . 120.0
C19 C20 H20 . . 120.0
C21 C20 H20 . . 120.0
C20 C21 C16 . . 120.0
C20 C21 H21 . . 120.0
C16 C21 H21 . . 120.0
C19 C22 H22A . . 109.5
C19 C22 H22B . . 109.5
H22A C22 H22B . . 109.5
C19 C22 H22C . . 109.5
H22A C22 H22C . . 109.5
H22B C22 H22C . . 109.5
C24 C23 C28 . . 120.0
C24 C23 C13 . . 120.1(14)
C28 C23 C13 . . 119.9(14)
C23 C24 C25 . . 120.0
C23 C24 H24 . . 120.0
C25 C24 H24 . . 120.0
C26 C25 C24 . . 120.0
C26 C25 H25 . . 120.0
C24 C25 H25 . . 120.0
C25 C26 C27 . . 120.0
C25 C26 H26 . . 120.0
C27 C26 H26 . . 120.0
C28 C27 C26 . . 120.0
C28 C27 C29 . . 119.5(15)
C26 C27 C29 . . 120.0(15)
C27 C28 C23 . . 120.0
C27 C28 H28 . . 120.0
C23 C28 H28 . . 120.0
C27 C29 C30 . . 113.(2)
C27 C29 P2 . . 112.9(17)
C30 C29 P2 . . 108.(2)
C27 C29 H29 . . 107.4
C30 C29 H29 . . 107.4
P2 C29 H29 . . 107.4
C31 C30 C29 . . 114.(2)
C31 C30 H30A . . 108.8
C29 C30 H30A . . 108.8
C31 C30 H30B . . 108.8
C29 C30 H30B . . 108.8
H30A C30 H30B . . 107.7
O2 C31 C32 . . 117.(3)
O2 C31 C30 . . 127.(3)
C32 C31 C30 . . 115.(2)
C33 C32 C37 . . 120.0
C33 C32 C31 . . 117.5(18)
C37 C32 C31 . . 122.5(18)
C34 C33 C32 . . 120.0
C34 C33 H33 . . 120.0
C32 C33 H33 . . 120.0
C35 C34 C33 . . 120.0
C35 C34 H34 . . 120.0
C33 C34 H34 . . 120.0
C34 C35 C36 . . 120.0
C34 C35 C38 . . 117.(2)
C36 C35 C38 . . 122.(2)
C37 C36 C35 . . 120.0
C37 C36 H36 . . 120.0
C35 C36 H36 . . 120.0
C36 C37 C32 . . 120.0
C36 C37 H37 . . 120.0
C32 C37 H37 . . 120.0
C35 C38 H38A . . 109.5
C35 C38 H38B . . 109.5
H38A C38 H38B . . 109.5
C35 C38 H38C . . 109.5
H38A C38 H38C . . 109.5
H38B C38 H38C . . 109.5
C40 C39 C44 . . 120.0
C40 C39 P2 . . 120.2(9)
C44 C39 P2 . . 119.8(9)
C39 C40 C41 . . 120.0
C39 C40 H40 . . 120.0
C41 C40 H40 . . 120.0
C42 C41 C40 . . 120.0
C42 C41 H41 . . 120.0
C40 C41 H41 . . 120.0
C43 C42 C41 . . 120.0
C43 C42 H42 . . 120.0
C41 C42 H42 . . 120.0
C42 C43 C44 . . 120.0
C42 C43 H43 . . 120.0
C44 C43 H43 . . 120.0
C43 C44 C39 . . 120.0
C43 C44 H44 . . 120.0
C39 C44 H44 . . 120.0
C46 C45 C50 . . 120.0
C46 C45 P2 . . 121.2(9)
C50 C45 P2 . . 118.8(9)
C45 C46 C47 . . 120.0
C45 C46 H46 . . 120.0
C47 C46 H46 . . 120.0
C48 C47 C46 . . 120.0
C48 C47 H47 . . 120.0
C46 C47 H47 . . 120.0
C47 C48 C49 . . 120.0
C47 C48 H48 . . 120.0
C49 C48 H48 . . 120.0
C48 C49 C50 . . 120.0
C48 C49 H49 . . 120.0
C50 C49 H49 . . 120.0
C49 C50 C45 . . 120.0
C49 C50 H50 . . 120.0
C45 C50 H50 . . 120.0
C7 P1 C1 . . 106.9(12)
C7 P1 C13 . . 101.5(12)
C1 P1 C13 . . 103.2(11)
C7 P1 Cu1 . . 106.9(8)
C1 P1 Cu1 . . 116.1(9)
C13 P1 Cu1 . . 120.6(12)
C45 P2 C39 . . 102.3(9)
C45 P2 C29 . . 106.8(11)
C39 P2 C29 . . 100.9(12)
C45 P2 Cu2 . . 118.2(7)
C39 P2 Cu2 . . 107.8(7)
C29 P2 Cu2 . . 118.3(12)
C2A C1A C6A . . 120.0
C2A C1A P1A . . 116.2(18)
C6A C1A P1A . . 123.6(18)
C1A C2A C3A . . 120.0
C1A C2A H2A . . 120.0
C3A C2A H2A . . 120.0
C2A C3A C4A . . 120.0
C2A C3A H3A . . 120.0
C4A C3A H3A . . 120.0
C3A C4A C5A . . 120.0
C3A C4A H4A . . 120.0
C5A C4A H4A . . 120.0
C6A C5A C4A . . 120.0
C6A C5A H5A . . 120.0
C4A C5A H5A . . 120.0
C5A C6A C1A . . 120.0
C5A C6A H6A . . 120.0
C1A C6A H6A . . 120.0
C8A C7A C12A . . 120.0
C8A C7A P1A . . 123.9(19)
C12A C7A P1A . . 115.1(19)
C7A C8A C9A . . 120.0
C7A C8A H8A . . 120.0
C9A C8A H8A . . 120.0
C8A C9A C10A . . 120.0
C8A C9A H9A . . 120.0
C10A C9A H9A . . 120.0
C11A C10A C9A . . 120.0
C11A C10A H10A . . 120.0
C9A C10A H10A . . 120.0
C10A C11A C12A . . 120.0
C10A C11A H11A . . 120.0
C12A C11A H11A . . 120.0
C11A C12A C7A . . 120.0
C11A C12A H12A . . 120.0
C7A C12A H12A . . 120.0
C23A C13A C14A . . 111.(3)
C23A C13A P1A . . 112.(2)
C14A C13A P1A . . 109.(2)
C23A C13A H13A . . 108.1
C14A C13A H13A . . 108.1
P1A C13A H13A . . 108.1
C15A C14A C13A . . 113.(3)
C15A C14A H14C . . 108.9
C13A C14A H14C . . 108.9
C15A C14A H14D . . 108.9
C13A C14A H14D . . 108.9
H14C C14A H14D . . 107.7
O1A C15A C16A . . 121.(3)
O1A C15A C14A . . 121.(4)
C16A C15A C14A . . 117.(3)
C17A C16A C21A . . 120.0
C17A C16A C15A . . 116.(2)
C21A C16A C15A . . 124.(2)
C16A C17A C18A . . 120.0
C16A C17A H17A . . 120.0
C18A C17A H17A . . 120.0
C19A C18A C17A . . 120.0
C19A C18A H18A . . 120.0
C17A C18A H18A . . 120.0
C18A C19A C20A . . 120.0
C18A C19A C22A . . 117.(3)
C20A C19A C22A . . 123.(3)
C19A C20A C21A . . 120.0
C19A C20A H20A . . 120.0
C21A C20A H20A . . 120.0
C20A C21A C16A . . 120.0
C20A C21A H21A . . 120.0
C16A C21A H21A . . 120.0
C19A C22A H22D . . 109.5
C19A C22A H22E . . 109.5
H22D C22A H22E . . 109.5
C19A C22A H22F . . 109.5
H22D C22A H22F . . 109.5
H22E C22A H22F . . 109.5
C24A C23A C28A . . 120.0
C24A C23A C13A . . 116.(2)
C28A C23A C13A . . 123.(2)
C25A C24A C23A . . 120.0
C25A C24A H24A . . 120.0
C23A C24A H24A . . 120.0
C26A C25A C24A . . 120.0
C26A C25A H25A . . 120.0
C24A C25A H25A . . 120.0
C25A C26A C27A . . 120.0
C25A C26A H26A . . 120.0
C27A C26A H26A . . 120.0
C28A C27A C26A . . 120.0
C28A C27A C29A . . 121.(2)
C26A C27A C29A . . 118.(2)
C27A C28A C23A . . 120.0
C27A C28A H28A . . 120.0
C23A C28A H28A . . 120.0
C27A C29A C30A . . 113.(3)
C27A C29A P2A . . 118.(2)
C30A C29A P2A . . 104.(3)
C27A C29A H29A . . 107.2
C30A C29A H29A . . 107.2
P2A C29A H29A . . 107.2
C31A C30A C29A . . 108.(3)
C31A C30A H30C . . 110.0
C29A C30A H30C . . 110.0
C31A C30A H30D . . 110.0
C29A C30A H30D . . 110.0
H30C C30A H30D . . 108.4
O2A C31A C32A . . 125.(4)
O2A C31A C30A . . 124.(4)
C32A C31A C30A . . 111.(3)
C33A C32A C37A . . 120.0
C33A C32A C31A . . 118.(2)
C37A C32A C31A . . 122.(2)
C32A C33A C34A . . 120.0
C32A C33A H33A . . 120.0
C34A C33A H33A . . 120.0
C35A C34A C33A . . 120.0
C35A C34A H34A . . 120.0
C33A C34A H34A . . 120.0
C34A C35A C36A . . 120.0
C34A C35A C38A . . 118.(3)
C36A C35A C38A . . 122.(3)
C37A C36A C35A . . 120.0
C37A C36A H36A . . 120.0
C35A C36A H36A . . 120.0
C36A C37A C32A . . 120.0
C36A C37A H37A . . 120.0
C32A C37A H37A . . 120.0
C35A C38A H38D . . 109.5
C35A C38A H38E . . 109.5
H38D C38A H38E . . 109.5
C35A C38A H38F . . 109.5
H38D C38A H38F . . 109.5
H38E C38A H38F . . 109.5
C40A C39A C44A . . 120.0
C40A C39A P2A . . 118.(2)
C44A C39A P2A . . 122.(2)
C39A C40A C41A . . 120.0
C39A C40A H40A . . 120.0
C41A C40A H40A . . 120.0
C42A C41A C40A . . 120.0
C42A C41A H41A . . 120.0
C40A C41A H41A . . 120.0
C41A C42A C43A . . 120.0
C41A C42A H42A . . 120.0
C43A C42A H42A . . 120.0
C44A C43A C42A . . 120.0
C44A C43A H43A . . 120.0
C42A C43A H43A . . 120.0
C43A C44A C39A . . 120.0
C43A C44A H44A . . 120.0
C39A C44A H44A . . 120.0
C46A C45A C50A . . 120.0
C46A C45A P2A . . 125.(2)
C50A C45A P2A . . 115.(2)
C45A C46A C47A . . 120.0
C45A C46A H46A . . 120.0
C47A C46A H46A . . 120.0
C48A C47A C46A . . 120.0
C48A C47A H47A . . 120.0
C46A C47A H47A . . 120.0
C47A C48A C49A . . 120.0
C47A C48A H48A . . 120.0
C49A C48A H48A . . 120.0
C50A C49A C48A . . 120.0
C50A C49A H49A . . 120.0
C48A C49A H49A . . 120.0
C49A C50A C45A . . 120.0
C49A C50A H50A . . 120.0
C45A C50A H50A . . 120.0
C1A P1A C7A . . 107.4(18)
C1A P1A C13A . . 100.7(18)
C7A P1A C13A . . 104.8(18)
C1A P1A Cu1 . . 113.7(15)
C7A P1A Cu1 . . 113.1(15)
C13A P1A Cu1 . . 116.(2)
C45A P2A C29A . . 116.4(18)
C45A P2A C39A . . 109.7(16)
C29A P2A C39A . . 106.8(19)
C45A P2A Cu2 . . 94.5(11)
C29A P2A Cu2 . . 114.(2)
C39A P2A Cu2 . . 114.8(16)
Cu2 Cl1 Cu1 5 . 88.9(2)
Cu2 Cl1 Cu2 5 . 127.9(3)
Cu1 Cl1 Cu2 . . 79.4(2)
Cu1 Cl2 Cu1 9 . 126.6(2)
Cu1 Cl2 Cu2 9 . 88.64(18)
Cu1 Cl2 Cu2 . . 79.63(18)
P1 Cu1 Cl2 . 5 115.3(5)
P1A Cu1 Cl2 . 5 116.5(8)
P1 Cu1 Cl2 . . 112.1(4)
P1A Cu1 Cl2 . . 108.0(7)
Cl2 Cu1 Cl2 5 . 109.3(2)
P1 Cu1 Cl1 . . 127.5(4)
P1A Cu1 Cl1 . . 130.7(7)
Cl2 Cu1 Cl1 5 . 91.0(2)
Cl2 Cu1 Cl1 . . 98.8(2)
P2A Cu2 Cl1 . 9 112.1(7)
P2 Cu2 Cl1 . 9 123.6(4)
P2A Cu2 Cl1 . . 108.6(7)
P2 Cu2 Cl1 . . 108.9(4)
Cl1 Cu2 Cl1 9 . 108.1(3)
P2A Cu2 Cl2 . . 135.5(7)
P2 Cu2 Cl2 . . 123.2(3)
Cl1 Cu2 Cl2 9 . 91.1(2)
Cl1 Cu2 Cl2 . . 98.4(2)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
C1 C2 . 1.39
C1 C6 . 1.39
C1 P1 . 1.832(14)
C2 C3 . 1.39
C2 H2 . 0.95
C3 C4 . 1.39
C3 H3 . 0.95
C4 C5 . 1.39
C4 H4 . 0.95
C5 C6 . 1.39
C5 H5 . 0.95
C6 H6 . 0.95
C7 C8 . 1.39
C7 C12 . 1.39
C7 P1 . 1.829(14)
C8 C9 . 1.39
C8 H8 . 0.95
C9 C10 . 1.39
C9 H9 . 0.95
C10 C11 . 1.39
C10 H10 . 0.95
C11 C12 . 1.39
C11 H11 . 0.95
C12 H12 . 0.95
C13 C23 . 1.53(2)
C13 C14 . 1.56(2)
C13 P1 . 1.87(2)
C13 H13 . 1.0
C14 C15 . 1.52(3)
C14 H14A . 0.99
C14 H14B . 0.99
C15 O1 . 1.21(3)
C15 C16 . 1.45(2)
C16 C17 . 1.39
C16 C21 . 1.39
C17 C18 . 1.39
C17 H17 . 0.95
C18 C19 . 1.39
C18 H18 . 0.95
C19 C20 . 1.39
C19 C22 . 1.47(3)
C20 C21 . 1.39
C20 H20 . 0.95
C21 H21 . 0.95
C22 H22A . 0.98
C22 H22B . 0.98
C22 H22C . 0.98
C23 C24 . 1.39
C23 C28 . 1.39
C24 C25 . 1.39
C24 H24 . 0.95
C25 C26 . 1.39
C25 H25 . 0.95
C26 C27 . 1.39
C26 H26 . 0.95
C27 C28 . 1.39
C27 C29 . 1.55(3)
C28 H28 . 0.95
C29 C30 . 1.56(3)
C29 P2 . 1.86(3)
C29 H29 . 1.0
C30 C31 . 1.51(3)
C30 H30A . 0.99
C30 H30B . 0.99
C31 O2 . 1.19(3)
C31 C32 . 1.44(3)
C32 C33 . 1.39
C32 C37 . 1.39
C33 C34 . 1.39
C33 H33 . 0.95
C34 C35 . 1.39
C34 H34 . 0.95
C35 C36 . 1.39
C35 C38 . 1.49(3)
C36 C37 . 1.39
C36 H36 . 0.95
C37 H37 . 0.95
C38 H38A . 0.98
C38 H38B . 0.98
C38 H38C . 0.98
C39 C40 . 1.39
C39 C44 . 1.39
C39 P2 . 1.848(15)
C40 C41 . 1.39
C40 H40 . 0.95
C41 C42 . 1.39
C41 H41 . 0.95
C42 C43 . 1.39
C42 H42 . 0.95
C43 C44 . 1.39
C43 H43 . 0.95
C44 H44 . 0.95
C45 C46 . 1.39
C45 C50 . 1.39
C45 P2 . 1.825(15)
C46 C47 . 1.39
C46 H46 . 0.95
C47 C48 . 1.39
C47 H47 . 0.95
C48 C49 . 1.39
C48 H48 . 0.95
C49 C50 . 1.39
C49 H49 . 0.95
C50 H50 . 0.95
P1 Cu1 . 2.191(11)
P2 Cu2 . 2.234(11)
C1A C2A . 1.39
C1A C6A . 1.39
C1A P1A . 1.837(18)
C2A C3A . 1.39
C2A H2A . 0.95
C3A C4A . 1.39
C3A H3A . 0.95
C4A C5A . 1.39
C4A H4A . 0.95
C5A C6A . 1.39
C5A H5A . 0.95
C6A H6A . 0.95
C7A C8A . 1.39
C7A C12A . 1.39
C7A P1A . 1.845(18)
C8A C9A . 1.39
C8A H8A . 0.95
C9A C10A . 1.39
C9A H9A . 0.95
C10A C11A . 1.39
C10A H10A . 0.95
C11A C12A . 1.39
C11A H11A . 0.95
C12A H12A . 0.95
C13A C23A . 1.55(3)
C13A C14A . 1.56(3)
C13A P1A . 1.86(3)
C13A H13A . 1.0
C14A C15A . 1.52(3)
C14A H14C . 0.99
C14A H14D . 0.99
C15A O1A . 1.21(4)
C15A C16A . 1.45(3)
C16A C17A . 1.39
C16A C21A . 1.39
C17A C18A . 1.39
C17A H17A . 0.95
C18A C19A . 1.39
C18A H18A . 0.95
C19A C20A . 1.39
C19A C22A . 1.48(3)
C20A C21A . 1.39
C20A H20A . 0.95
C21A H21A . 0.95
C22A H22D . 0.98
C22A H22E . 0.98
C22A H22F . 0.98
C23A C24A . 1.39
C23A C28A . 1.39
C24A C25A . 1.39
C24A H24A . 0.95
C25A C26A . 1.39
C25A H25A . 0.95
C26A C27A . 1.39
C26A H26A . 0.95
C27A C28A . 1.39
C27A C29A . 1.56(4)
C28A H28A . 0.95
C29A C30A . 1.57(3)
C29A P2A . 1.81(4)
C29A H29A . 1.0
C30A C31A . 1.53(3)
C30A H30C . 0.99
C30A H30D . 0.99
C31A O2A . 1.18(4)
C31A C32A . 1.44(3)
C32A C33A . 1.39
C32A C37A . 1.39
C33A C34A . 1.39
C33A H33A . 0.95
C34A C35A . 1.39
C34A H34A . 0.95
C35A C36A . 1.39
C35A C38A . 1.48(3)
C36A C37A . 1.39
C36A H36A . 0.95
C37A H37A . 0.95
C38A H38D . 0.98
C38A H38E . 0.98
C38A H38F . 0.98
C39A C40A . 1.39
C39A C44A . 1.39
C39A P2A . 1.84(2)
C40A C41A . 1.39
C40A H40A . 0.95
C41A C42A . 1.39
C41A H41A . 0.95
C42A C43A . 1.39
C42A H42A . 0.95
C43A C44A . 1.39
C43A H43A . 0.95
C44A H44A . 0.95
C45A C46A . 1.39
C45A C50A . 1.39
C45A P2A . 1.78(2)
C46A C47A . 1.39
C46A H46A . 0.95
C47A C48A . 1.39
C47A H47A . 0.95
C48A C49A . 1.39
C48A H48A . 0.95
C49A C50A . 1.39
C49A H49A . 0.95
C50A H50A . 0.95
P1A Cu1 . 2.213(18)
P2A Cu2 . 2.167(18)
Cl1 Cu2 5 2.377(7)
Cl1 Cu1 . 2.410(7)
Cl1 Cu2 . 2.413(7)
Cl2 Cu1 9 2.386(5)
Cl2 Cu1 . 2.400(5)
Cl2 Cu2 . 2.413(6)
Cu1 Cl2 5 2.386(5)
Cu2 Cl1 9 2.377(7)
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.000 89 74 ' '
2 0.173 0.173 0.827 27 16 ' '
3 0.173 0.827 0.173 27 16 ' '
4 0.500 0.500 0.500 1182 382 ' '
5 0.827 0.173 0.173 27 16 ' '
6 0.827 0.827 0.827 27 16 ' '
