#------------------------------------------------------------------------------
#$Date: 2018-10-05 15:19:55 +0300 (Fri, 05 Oct 2018) $
#$Revision: 211332 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/11/4341116.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_4341116
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            'C140 H128.79 Cl16 Cu6 O15 P6'
_chemical_formula_weight         3185.47
_space_group_crystal_system      trigonal
_space_group_IT_number           146
_space_group_name_Hall           'R 3'
_space_group_name_H-M_alt        'R 3'
_symmetry_space_group_name_Hall  'R 3'
_symmetry_space_group_name_H-M   'R 3 :H'
_atom_sites_solution_hydrogens   constr
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   17.3752(10)
_cell_length_b                   17.3752(10)
_cell_length_c                   40.085(2)
_cell_measurement_temperature    103.(2)
_cell_volume                     10480.3(10)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_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_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0684
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       58
_diffrn_reflns_limit_l_min       -58
_diffrn_reflns_number            45537
_diffrn_reflns_theta_full        31.00
_diffrn_reflns_theta_max         31.00
_diffrn_reflns_theta_min         2.80
_exptl_absorpt_coefficient_mu    1.333
_exptl_absorpt_correction_T_max  0.69
_exptl_absorpt_correction_T_min  0.62
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc.)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.514
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4874
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.380
_exptl_crystal_size_min          0.300
_refine_diff_density_max         1.287
_refine_diff_density_min         -0.992
_refine_ls_abs_structure_details
;
Flack x determined using 3724 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.038(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     722
_refine_ls_number_reflns         14843
_refine_ls_number_restraints     687
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.1080
_refine_ls_R_factor_gt           0.0686
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1211P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1828
_refine_ls_wR_factor_ref         0.2106
_reflns_number_gt                9863
_reflns_number_total             14843
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ic501233w_si_006.cif
_cod_data_source_block           I
_cod_depositor_comments
'Adding full bibliography for 4341116--4341121.cif.'
_cod_original_cell_volume        10480.3(14)
_cod_database_code               4341116
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
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
Cu Cu1 1.06568(7) 0.90080(6) 0.73518(2) 0.0282(2) Uani d . . . 1.0 . .
Cu Cu2 0.89363(7) 0.83623(7) 0.78595(2) 0.0297(2) Uani d . . . 1.0 . .
C C1 1.2047(5) 0.8134(5) 0.7380(2) 0.0348(17) Uani d . . . 1.0 . .
C C2 1.2096(7) 0.8284(7) 0.7718(3) 0.051(2) Uani d . . . 1.0 . .
H H2 1.1689 0.8422 0.7823 0.061 Uiso calc U . R 1.0 . .
C C3 1.2743(8) 0.8234(8) 0.7908(3) 0.065(3) Uani d . . . 1.0 . .
H H3 1.2778 0.8338 0.8141 0.078 Uiso calc U . R 1.0 . .
C C4 1.3338(8) 0.8031(7) 0.7754(4) 0.063(3) Uani d . . . 1.0 . .
H H4 1.3786 0.8006 0.7881 0.075 Uiso calc U . R 1.0 . .
C C5 1.3276(7) 0.7873(7) 0.7429(4) 0.062(3) Uani d . . . 1.0 . .
H H5 1.3673 0.7717 0.7327 0.074 Uiso calc U . R 1.0 . .
C C6 1.2640(6) 0.7928(6) 0.7229(3) 0.048(2) Uani d . . . 1.0 . .
H H6 1.2617 0.7827 0.6995 0.057 Uiso calc U . R 1.0 . .
C C7 1.1566(6) 0.8423(5) 0.6715(2) 0.0388(18) Uani d . . . 1.0 . .
C C8 1.1558(9) 0.7803(7) 0.6499(3) 0.065(3) Uani d . . . 1.0 . .
H H8 1.1337 0.7208 0.6571 0.078 Uiso calc U . R 1.0 . .
C C9 1.1867(10) 0.8039(7) 0.6182(3) 0.081(5) Uani d . . . 1.0 . .
H H9 1.1867 0.7601 0.604 0.097 Uiso calc U . R 1.0 . .
C C10 1.2170(9) 0.8855(7) 0.6060(3) 0.066(3) Uani d . . . 1.0 . .
H H10 1.2362 0.8991 0.5835 0.08 Uiso calc U . R 1.0 . .
C C11 1.2197(10) 0.9519(9) 0.6280(3) 0.069(3) Uani d . . . 1.0 . .
H H11 1.2411 1.0109 0.6203 0.083 Uiso calc U . R 1.0 . .
C C12 1.1904(7) 0.9286(6) 0.6608(3) 0.048(3) Uani d . . . 1.0 . .
H H12 1.1937 0.9725 0.6758 0.058 Uiso calc U . R 1.0 . .
C C13 1.0332(5) 0.6961(5) 0.7114(2) 0.0333(16) Uani d . . . 1.0 . .
H H13 1.0621 0.6675 0.699 0.04 Uiso calc U . R 1.0 . .
C C14 0.9529(5) 0.6824(5) 0.6910(2) 0.0330(16) Uani d . . . 1.0 . .
H H14A 0.9144 0.6955 0.7053 0.04 Uiso calc U . R 1.0 . .
H H14B 0.974 0.7253 0.6723 0.04 Uiso calc U . R 1.0 . .
C C15 0.8987(6) 0.5901(5) 0.6772(2) 0.0399(19) Uani d . . D 1.0 . .
O O1 0.9248(6) 0.5377(5) 0.67700(19) 0.060(2) Uani d . . . 1.0 . .
O O2 0.773(2) 0.613(2) 0.6547(9) 0.057(6) Uani d U P D 0.29(2) A 1
H H2A 0.7902 0.6719 0.6611 0.068 Uiso calc U P R 0.29(2) A 1
C C16 0.818(3) 0.571(4) 0.6609(15) 0.053(7) Uani d U P D 0.29(2) A 1
C C17 0.785(3) 0.496(2) 0.6402(11) 0.058(6) Uani d U P D 0.29(2) A 1
H H17 0.813 0.4623 0.6353 0.069 Uiso calc U P R 0.29(2) A 1
C C18 0.704(2) 0.482(3) 0.6280(12) 0.068(7) Uani d U P D 0.29(2) A 1
H H18 0.662 0.4314 0.6157 0.082 Uiso calc U P R 0.29(2) A 1
C C19 0.696(3) 0.554(3) 0.6373(14) 0.066(7) Uani d U P D 0.29(2) A 1
H H19 0.6472 0.5628 0.6326 0.079 Uiso calc U P R 0.29(2) A 1
O O2A 0.7516(8) 0.4815(7) 0.6546(3) 0.065(3) Uani d U P D 0.71(2) A 2
C C16A 0.8131(11) 0.5686(15) 0.6637(6) 0.049(4) Uani d U P D 0.71(2) A 2
C C17A 0.7763(16) 0.6207(14) 0.6602(7) 0.060(5) Uani d U P D 0.71(2) A 2
C C18A 0.6931(15) 0.5677(15) 0.6436(6) 0.070(5) Uani d U P D 0.71(2) A 2
H H18A 0.6554 0.5878 0.6349 0.084 Uiso calc U P R 0.71(2) A 2
C C19A 0.6780(11) 0.4817(12) 0.6427(5) 0.071(5) Uani d U P D 0.71(2) A 2
H H19A 0.6253 0.4311 0.6349 0.085 Uiso calc U P R 0.71(2) A 2
C C20 1.0061(5) 0.6518(5) 0.7454(2) 0.0322(16) Uani d . . . 1.0 . .
C C21 1.0261(6) 0.5854(6) 0.7544(2) 0.0392(18) Uani d . . . 1.0 . .
H H21 1.0604 0.5716 0.7397 0.047 Uiso calc U . R 1.0 . .
C C22 0.9975(7) 0.5411(7) 0.7835(3) 0.050(2) Uani d . . . 1.0 . .
H H22 1.0095 0.4948 0.7887 0.06 Uiso calc U . R 1.0 . .
C C23 0.9503(8) 0.5632(7) 0.8060(3) 0.052(3) Uani d . . . 1.0 . .
H H23 0.9305 0.532 0.8265 0.063 Uiso calc U . R 1.0 . .
C C24 0.9319(6) 0.6306(6) 0.7985(2) 0.045(2) Uani d . . . 1.0 . .
C C25 0.9598(5) 0.6748(6) 0.7686(2) 0.0348(16) Uani d . . . 1.0 . .
H H25 0.948 0.7213 0.7635 0.042 Uiso calc U . R 1.0 . .
C C26 0.881(3) 0.660(3) 0.8273(8) 0.036(6) Uani d U P D 0.423(9) B 1
H H26 0.8397 0.6051 0.8402 0.043 Uiso calc U P R 0.423(9) B 1
C C27 0.939(2) 0.7300(17) 0.8515(7) 0.041(5) Uani d U P D 0.423(9) B 1
H H27A 0.9024 0.7475 0.8649 0.049 Uiso calc U P R 0.423(9) B 1
H H27B 0.9839 0.7831 0.8393 0.049 Uiso calc U P R 0.423(9) B 1
C C28 0.9871(15) 0.6944(13) 0.8753(5) 0.050(4) Uani d U P D 0.423(9) B 1
C C29 0.9431(16) 0.6216(13) 0.8958(4) 0.056(4) Uani d U P D 0.423(9) B 1
C C30 0.965(2) 0.5769(18) 0.9197(6) 0.073(6) Uani d U P D 0.423(9) B 1
H H30 1.0234 0.591 0.9251 0.087 Uiso calc U P R 0.423(9) B 1
C C31 0.8888(18) 0.5094(18) 0.9347(7) 0.073(6) Uani d U P D 0.423(9) B 1
H H31 0.8879 0.4714 0.952 0.088 Uiso calc U P R 0.423(9) B 1
C C32 0.8136(19) 0.5063(19) 0.9202(7) 0.074(6) Uani d U P D 0.423(9) B 1
H H32 0.7529 0.467 0.9254 0.089 Uiso calc U P R 0.423(9) B 1
O O3 1.0697(15) 0.7331(17) 0.8734(7) 0.096(8) Uani d U P D 0.423(9) B 1
O O4 0.8518(15) 0.5809(15) 0.8938(6) 0.066(5) Uani d U P D 0.423(9) B 1
C C26A 0.876(2) 0.6443(18) 0.8208(6) 0.038(5) Uani d U P D 0.577(9) B 2
H H26A 0.8302 0.5843 0.8291 0.046 Uiso calc U P R 0.577(9) B 2
C C27A 0.9250(16) 0.6967(14) 0.8503(5) 0.045(4) Uani d U P D 0.577(9) B 2
H H27C 0.8914 0.7219 0.8612 0.054 Uiso calc U P R 0.577(9) B 2
H H27D 0.9836 0.7464 0.8434 0.054 Uiso calc U P R 0.577(9) B 2
C C28A 0.9384(14) 0.6328(13) 0.8762(4) 0.063(4) Uani d U P D 0.577(9) B 2
C C29A 1.0227(14) 0.6518(12) 0.8823(4) 0.070(4) Uani d U P D 0.577(9) B 2
C C30A 1.1056(15) 0.7122(18) 0.8682(7) 0.085(6) Uani d U P D 0.577(9) B 2
H H30A 1.1143 0.756 0.8521 0.102 Uiso calc U P R 0.577(9) B 2
C C31A 1.1753(17) 0.6992(19) 0.8813(7) 0.112(8) Uani d U P D 0.577(9) B 2
H H31A 1.234 0.7261 0.8726 0.134 Uiso calc U P R 0.577(9) B 2
C C32A 1.1448(19) 0.6425(15) 0.9079(6) 0.099(7) Uani d U P D 0.577(9) B 2
H H32A 1.1769 0.6267 0.923 0.119 Uiso calc U P R 0.577(9) B 2
O O3A 0.8761(16) 0.5641(14) 0.8873(6) 0.092(6) Uani d U P D 0.577(9) B 2
O O4A 1.0394(13) 0.6092(11) 0.9071(4) 0.086(4) Uani d U P D 0.577(9) B 2
C C33 0.7305(6) 0.6776(6) 0.8359(2) 0.0367(17) Uani d . . . 1.0 . .
C C34 0.6667(7) 0.5913(8) 0.8449(3) 0.059(3) Uani d . . . 1.0 . .
H H34 0.6663 0.5419 0.8346 0.07 Uiso calc U . R 1.0 . .
C C35 0.6045(8) 0.5778(8) 0.8687(3) 0.063(3) Uani d . . . 1.0 . .
H H35 0.5612 0.5189 0.8747 0.076 Uiso calc U . R 1.0 . .
C C36 0.6040(8) 0.6483(9) 0.8838(3) 0.062(3) Uani d . . . 1.0 . .
H H36 0.5612 0.638 0.9006 0.075 Uiso calc U . R 1.0 . .
C C37 0.6647(8) 0.7330(9) 0.8749(3) 0.059(3) Uani d . . . 1.0 . .
H H37 0.6622 0.7816 0.8847 0.071 Uiso calc U . R 1.0 . .
C C38 0.7309(7) 0.7487(7) 0.8514(2) 0.046(2) Uani d . . . 1.0 . .
H H38 0.7756 0.8077 0.8462 0.055 Uiso calc U . R 1.0 . .
C C39 0.7460(4) 0.6182(3) 0.77155(14) 0.0386(18) Uani d . . G 1.0 . .
C C40 0.7055(4) 0.6470(3) 0.74873(15) 0.044(2) Uani d . . G 1.0 . .
H H40 0.7178 0.7067 0.7493 0.053 Uiso calc U . R 1.0 . .
C C41 0.6471(4) 0.5883(5) 0.72510(15) 0.067(3) Uani d . . G 1.0 . .
H H41 0.6194 0.6079 0.7095 0.081 Uiso calc U . R 1.0 . .
C C42 0.6291(5) 0.5008(5) 0.72430(19) 0.085(5) Uani d . . G 1.0 . .
H H42 0.5892 0.4607 0.7081 0.102 Uiso calc U . R 1.0 . .
C C43 0.6696(5) 0.4721(3) 0.7471(2) 0.070(4) Uani d . . G 1.0 . .
H H43 0.6574 0.4123 0.7466 0.084 Uiso calc U . R 1.0 . .
C C44 0.7280(5) 0.5308(4) 0.77074(18) 0.064(3) Uani d . . G 1.0 . .
H H44 0.7557 0.5111 0.7863 0.077 Uiso calc U . R 1.0 . .
C C45 0.0949(10) 0.5287(9) 0.6476(3) 0.092(5) Uani d . . D 1.0 . .
H H45A 0.0572 0.5222 0.6671 0.11 Uiso calc U . R 1.0 . .
H H45B 0.0929 0.4711 0.6447 0.11 Uiso calc U . R 1.0 . .
Cl Cl3 0.1977(5) 0.6028(4) 0.65754(16) 0.130(2) Uani d . . D 1.0 . .
Cl Cl4 0.0465(4) 0.5428(4) 0.61456(13) 0.1242(18) Uani d . . D 1.0 . .
Cl Cl1 0.91164(13) 0.85480(13) 0.72491(5) 0.0272(4) Uani d . . . 1.0 . .
Cl Cl2 1.05236(13) 0.90975(14) 0.79587(5) 0.0303(4) Uani d . . . 1.0 . .
C C46 0.3276(16) 0.6818(19) 0.5366(5) 0.051(11) Uani d U P D 0.3333 C -1
H H46A 0.3494 0.6444 0.5263 0.062 Uiso calc U P R 0.3333 C -1
H H46B 0.3102 0.7082 0.5182 0.062 Uiso calc U P R 0.3333 C -1
Cl Cl5 0.2378(11) 0.6169(15) 0.5593(4) 0.122(9) Uani d U P D 0.3333 C -1
Cl Cl6 0.4102(12) 0.7630(12) 0.5576(4) 0.111(8) Uani d U P D 0.3333 C -1
O O10 1.1532(15) 0.5882(14) 0.8616(6) 0.080(7) Uani d U P D 0.423(9) B -1
H H10A 1.1202 0.5332 0.8573 0.121 Uiso d U P R 0.423(9) B -1
C C47 1.238(2) 0.621(2) 0.8480(9) 0.106(13) Uani d U P D 0.423(9) B -1
H H47A 1.2825 0.6467 0.8659 0.159 Uiso d U P R 0.423(9) B -1
H H47B 1.2497 0.6673 0.8315 0.159 Uiso d U P R 0.423(9) B -1
H H47C 1.2422 0.5726 0.8373 0.159 Uiso d U P R 0.423(9) B -1
O O11 0.7997(7) 0.4322(6) 0.9592(2) 0.032(2) Uani d U P D 0.577(9) B -2
H H11A 0.8102 0.4402 0.938 0.048 Uiso d U P R 0.577(9) B -2
C C48 0.7117(9) 0.3870(8) 0.9650(3) 0.030(3) Uani d U P D 0.577(9) B -2
H H48A 0.6991 0.4065 0.9862 0.045 Uiso calc U P R 0.577(9) B -2
H H48B 0.6911 0.3233 0.9661 0.045 Uiso calc U P R 0.577(9) B -2
H H48C 0.6807 0.3983 0.9469 0.045 Uiso calc U P R 0.577(9) B -2
C C49 0.667(2) 0.377(3) 0.8728(7) 0.107(10) Uani d U P D 0.3333 B -1
H H49A 0.6419 0.4111 0.883 0.128 Uiso calc U P R 0.3333 B -1
H H49B 0.6447 0.3208 0.8855 0.128 Uiso calc U P R 0.3333 B -1
Cl Cl9 0.6315(12) 0.3526(11) 0.8352(4) 0.118(5) Uani d U P D 0.3333 B -1
Cl Cl10 0.7723(14) 0.4324(10) 0.8768(4) 0.129(5) Uani d U P D 0.3333 B -1
P P1 1.11544(15) 0.81642(15) 0.71473(6) 0.0302(5) Uani d . . . 1.0 . .
P P2 0.81387(16) 0.69828(15) 0.80359(5) 0.0292(5) Uani d . . 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
P1 Cu1 Cl1 . 2_765 119.75(9)
P1 Cu1 Cl1 . . 117.12(9)
Cl1 Cu1 Cl1 2_765 . 105.26(10)
P1 Cu1 Cl2 . . 119.50(9)
Cl1 Cu1 Cl2 2_765 . 96.80(7)
Cl1 Cu1 Cl2 . . 93.77(7)
P2 Cu2 Cl2 . 3_675 124.11(9)
P2 Cu2 Cl2 . . 116.90(9)
Cl2 Cu2 Cl2 3_675 . 103.95(11)
P2 Cu2 Cl1 . . 115.50(8)
Cl2 Cu2 Cl1 3_675 . 97.39(7)
Cl2 Cu2 Cl1 . . 93.28(7)
C2 C1 C6 . . 119.8(8)
C2 C1 P1 . . 117.9(6)
C6 C1 P1 . . 122.3(7)
C1 C2 C3 . . 120.0(10)
C1 C2 H2 . . 120.0
C3 C2 H2 . . 120.0
C4 C3 C2 . . 119.9(12)
C4 C3 H3 . . 120.1
C2 C3 H3 . . 120.1
C5 C4 C3 . . 119.7(11)
C5 C4 H4 . . 120.2
C3 C4 H4 . . 120.2
C4 C5 C6 . . 122.1(11)
C4 C5 H5 . . 119.0
C6 C5 H5 . . 119.0
C1 C6 C5 . . 118.6(11)
C1 C6 H6 . . 120.7
C5 C6 H6 . . 120.7
C12 C7 C8 . . 119.0(9)
C12 C7 P1 . . 117.6(7)
C8 C7 P1 . . 123.4(7)
C9 C8 C7 . . 120.2(10)
C9 C8 H8 . . 119.9
C7 C8 H8 . . 119.9
C10 C9 C8 . . 123.3(11)
C10 C9 H9 . . 118.3
C8 C9 H9 . . 118.3
C9 C10 C11 . . 117.9(10)
C9 C10 H10 . . 121.1
C11 C10 H10 . . 121.1
C12 C11 C10 . . 119.0(10)
C12 C11 H11 . . 120.5
C10 C11 H11 . . 120.5
C7 C12 C11 . . 120.4(10)
C7 C12 H12 . . 119.8
C11 C12 H12 . . 119.8
C20 C13 C14 . . 111.9(7)
C20 C13 P1 . . 112.2(6)
C14 C13 P1 . . 110.1(5)
C20 C13 H13 . . 107.5
C14 C13 H13 . . 107.5
P1 C13 H13 . . 107.5
C15 C14 C13 . . 113.6(7)
C15 C14 H14A . . 108.8
C13 C14 H14A . . 108.8
C15 C14 H14B . . 108.8
C13 C14 H14B . . 108.8
H14A C14 H14B . . 107.7
O1 C15 C16 . . 121.(2)
O1 C15 C16A . . 122.0(11)
O1 C15 C14 . . 122.5(9)
C16 C15 C14 . . 116.(2)
C16A C15 C14 . . 115.4(11)
C16 O2 C19 . . 108.(3)
C16 O2 H2A . . 126.1
C19 O2 H2A . . 126.1
O2 C16 C17 . . 108.(2)
O2 C16 C15 . . 137.(4)
C17 C16 C15 . . 113.(3)
C18 C17 C16 . . 106.8(18)
C18 C17 H17 . . 126.6
C16 C17 H17 . . 126.6
C19 C18 C17 . . 107.(2)
C19 C18 H18 . . 126.5
C17 C18 H18 . . 126.5
C18 C19 O2 . . 107.(2)
C18 C19 H19 . . 126.3
O2 C19 H19 . . 126.3
C19A O2A C16A . . 107.3(13)
C17A C16A O2A . . 109.8(12)
C17A C16A C15 . . 129.5(18)
O2A C16A C15 . . 120.5(17)
C16A C17A C18A . . 106.3(15)
C19A C18A C17A . . 107.1(15)
C19A C18A H18A . . 126.5
C17A C18A H18A . . 126.5
O2A C19A C18A . . 108.7(13)
O2A C19A H19A . . 125.7
C18A C19A H19A . . 125.7
C21 C20 C25 . . 118.1(7)
C21 C20 C13 . . 120.3(7)
C25 C20 C13 . . 121.5(7)
C22 C21 C20 . . 121.2(8)
C22 C21 H21 . . 119.4
C20 C21 H21 . . 119.4
C21 C22 C23 . . 120.1(8)
C21 C22 H22 . . 120.0
C23 C22 H22 . . 120.0
C24 C23 C22 . . 120.4(9)
C24 C23 H23 . . 119.8
C22 C23 H23 . . 119.8
C25 C24 C23 . . 119.5(9)
C25 C24 C26A . . 122.2(11)
C23 C24 C26A . . 117.9(12)
C25 C24 C26 . . 121.7(14)
C23 C24 C26 . . 118.7(13)
C24 C25 C20 . . 120.6(8)
C24 C25 H25 . . 119.7
C20 C25 H25 . . 119.7
C27 C26 C24 . . 117.(3)
C27 C26 P2 . . 108.6(18)
C24 C26 P2 . . 105.9(15)
C27 C26 H26 . . 108.3
C24 C26 H26 . . 108.3
P2 C26 H26 . . 108.3
C26 C27 C28 . . 109.9(16)
C26 C27 H27A . . 109.7
C28 C27 H27A . . 109.7
C26 C27 H27B . . 109.7
C28 C27 H27B . . 109.7
H27A C27 H27B . . 108.2
O3 C28 C29 . . 119.7(19)
O3 C28 C27 . . 116.(2)
C29 C28 C27 . . 124.(2)
C28 C29 O4 . . 114.0(17)
C28 C29 C30 . . 138.(2)
O4 C29 C30 . . 108.(2)
C31 C30 C29 . . 111.(2)
C31 C30 H30 . . 124.3
C29 C30 H30 . . 124.3
C30 C31 C32 . . 109.(2)
C30 C31 H31 . . 125.6
C32 C31 H31 . . 125.6
C31 C32 O4 . . 105.(2)
C31 C32 Cl10 . . 114.(2)
O4 C32 Cl10 . . 79.4(15)
C31 C32 H32 . . 127.7
O4 C32 H32 . . 127.7
Cl10 C32 H32 . . 79.8
C29 O4 C32 . . 107.0(17)
C24 C26A C27A . . 112.(2)
C24 C26A P2 . . 117.6(16)
C27A C26A P2 . . 106.5(13)
C24 C26A H26A . . 106.7
C27A C26A H26A . . 106.7
P2 C26A H26A . . 106.7
C26A C27A C28A . . 109.2(14)
C26A C27A H27C . . 109.8
C28A C27A H27C . . 109.8
C26A C27A H27D . . 109.8
C28A C27A H27D . . 109.8
H27C C27A H27D . . 108.3
O3A C28A C29A . . 120.(2)
O3A C28A C27A . . 122.7(19)
C29A C28A C27A . . 117.3(18)
C28A C29A O4A . . 120.1(19)
C28A C29A C30A . . 133.5(18)
O4A C29A C30A . . 106.4(18)
C29A C30A C31A . . 111.(2)
C29A C30A H30A . . 124.3
C31A C30A H30A . . 124.3
C32A C31A C30A . . 110.(2)
C32A C31A H31A . . 124.9
C30A C31A H31A . . 124.9
C31A C32A O4A . . 102.(2)
C31A C32A H32A . . 129.2
O4A C32A H32A . . 129.2
C29A O4A C32A . . 109.5(17)
C38 C33 C34 . . 119.4(8)
C38 C33 P2 . . 119.4(7)
C34 C33 P2 . . 121.2(7)
C35 C34 C33 . . 120.0(11)
C35 C34 H34 . . 120.0
C33 C34 H34 . . 120.0
C34 C35 C36 . . 120.8(11)
C34 C35 H35 . . 119.6
C36 C35 H35 . . 119.6
C37 C36 C35 . . 120.2(10)
C37 C36 H36 . . 119.9
C35 C36 H36 . . 119.9
C36 C37 C38 . . 120.0(11)
C36 C37 H37 . . 120.0
C38 C37 H37 . . 120.0
C33 C38 C37 . . 119.5(10)
C33 C38 H38 . . 120.3
C37 C38 H38 . . 120.3
C40 C39 C44 . . 120.0
C40 C39 P2 . . 116.0(4)
C44 C39 P2 . . 123.7(4)
C41 C40 C39 . . 120.0
C41 C40 H40 . . 120.0
C39 C40 H40 . . 120.0
C40 C41 C42 . . 120.0
C40 C41 H41 . . 120.0
C42 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
Cl3 C45 Cl4 . . 120.9(9)
Cl3 C45 H45A . . 107.1
Cl4 C45 H45A . . 107.1
Cl3 C45 H45B . . 107.1
Cl4 C45 H45B . . 107.1
H45A C45 H45B . . 106.8
Cu1 Cl1 Cu1 3_675 . 128.73(9)
Cu1 Cl1 Cu2 3_675 . 80.42(7)
Cu1 Cl1 Cu2 . . 85.49(7)
Cu2 Cl2 Cu2 2_765 . 130.32(10)
Cu2 Cl2 Cu1 2_765 . 81.34(7)
Cu2 Cl2 Cu1 . . 85.56(7)
Cl6 C46 Cl5 . . 114.7(14)
Cl6 C46 H46A . . 108.6
Cl5 C46 H46A . . 108.6
Cl6 C46 H46B . . 108.6
Cl5 C46 H46B . . 108.6
H46A C46 H46B . . 107.6
C47 O10 H10A . . 111.2
O10 C47 H47A . . 109.3
O10 C47 H47B . . 109.8
H47A C47 H47B . . 109.5
O10 C47 H47C . . 109.3
H47A C47 H47C . . 109.5
H47B C47 H47C . . 109.5
C48 O11 H11A . . 110.5
O11 C48 H48A . . 109.5
O11 C48 H48B . . 109.5
H48A C48 H48B . . 109.5
O11 C48 H48C . . 109.5
H48A C48 H48C . . 109.5
H48B C48 H48C . . 109.5
Cl10 C49 Cl9 . . 116.(2)
Cl10 C49 H49A . . 108.4
Cl9 C49 H49A . . 108.4
Cl10 C49 H49B . . 108.4
Cl9 C49 H49B . . 108.4
H49A C49 H49B . . 107.4
C49 Cl10 C32 . . 113.6(17)
C1 P1 C7 . . 104.7(4)
C1 P1 C13 . . 101.0(4)
C7 P1 C13 . . 101.2(4)
C1 P1 Cu1 . . 116.8(3)
C7 P1 Cu1 . . 114.9(3)
C13 P1 Cu1 . . 116.1(3)
C39 P2 C33 . . 101.6(4)
C39 P2 C26 . . 111.4(10)
C33 P2 C26 . . 98.3(14)
C39 P2 C26A . . 101.0(7)
C33 P2 C26A . . 103.7(11)
C39 P2 Cu2 . . 114.8(2)
C33 P2 Cu2 . . 116.4(3)
C26 P2 Cu2 . . 112.8(15)
C26A P2 Cu2 . . 117.1(11)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Cu1 P1 . 2.199(2)
Cu1 Cl1 2_765 2.384(2)
Cu1 Cl1 . 2.415(2)
Cu1 Cl2 . 2.456(2)
Cu2 P2 . 2.201(2)
Cu2 Cl2 3_675 2.350(2)
Cu2 Cl2 . 2.423(2)
Cu2 Cl1 . 2.467(2)
C1 C2 . 1.376(14)
C1 C6 . 1.387(12)
C1 P1 . 1.833(8)
C2 C3 . 1.396(14)
C2 H2 . 0.95
C3 C4 . 1.391(18)
C3 H3 . 0.95
C4 C5 . 1.326(19)
C4 H4 . 0.95
C5 C6 . 1.406(16)
C5 H5 . 0.95
C6 H6 . 0.95
C7 C12 . 1.378(12)
C7 C8 . 1.379(13)
C7 P1 . 1.841(9)
C8 C9 . 1.360(16)
C8 H8 . 0.95
C9 C10 . 1.332(16)
C9 H9 . 0.95
C10 C11 . 1.434(17)
C10 H10 . 0.95
C11 C12 . 1.393(15)
C11 H11 . 0.95
C12 H12 . 0.95
C13 C20 . 1.517(11)
C13 C14 . 1.529(12)
C13 P1 . 1.855(8)
C13 H13 . 1.0
C14 C15 . 1.501(11)
C14 H14A . 0.99
C14 H14B . 0.99
C15 O1 . 1.204(12)
C15 C16 . 1.42(2)
C15 C16A . 1.447(17)
O2 C16 . 1.34(3)
O2 C19 . 1.40(3)
O2 H2A . 0.95
C16 C17 . 1.39(2)
C17 C18 . 1.39(2)
C17 H17 . 0.95
C18 C19 . 1.39(2)
C18 H18 . 0.95
C19 H19 . 0.95
O2A C19A . 1.368(19)
O2A C16A . 1.395(19)
C16A C17A . 1.351(19)
C17A C18A . 1.430(18)
C18A C19A . 1.383(19)
C18A H18A . 0.95
C19A H19A . 0.95
C20 C21 . 1.408(11)
C20 C25 . 1.413(11)
C21 C22 . 1.348(13)
C21 H21 . 0.95
C22 C23 . 1.397(14)
C22 H22 . 0.95
C23 C24 . 1.392(12)
C23 H23 . 0.95
C24 C25 . 1.374(12)
C24 C26A . 1.42(3)
C24 C26 . 1.67(4)
C25 H25 . 0.95
C26 C27 . 1.49(3)
C26 P2 . 1.877(19)
C26 H26 . 1.0
C27 C28 . 1.59(2)
C27 H27A . 0.99
C27 H27B . 0.99
C28 O3 . 1.25(3)
C28 C29 . 1.37(3)
C29 O4 . 1.38(3)
C29 C30 . 1.398(19)
C30 C31 . 1.39(2)
C30 H30 . 0.95
C31 C32 . 1.41(2)
C31 H31 . 0.95
C32 O4 . 1.54(3)
C32 Cl10 . 2.06(3)
C32 H32 . 0.95
C26A C27A . 1.48(2)
C26A P2 . 1.878(16)
C26A H26A . 1.0
C27A C28A . 1.62(2)
C27A H27C . 0.99
C27A H27D . 0.99
C28A O3A . 1.23(3)
C28A C29A . 1.35(2)
C29A O4A . 1.35(2)
C29A C30A . 1.41(2)
C30A C31A . 1.44(2)
C30A H30A . 0.95
C31A C32A . 1.37(2)
C31A H31A . 0.95
C32A O4A . 1.62(3)
C32A H32A . 0.95
C33 C38 . 1.379(13)
C33 C34 . 1.395(14)
C33 P2 . 1.840(8)
C34 C35 . 1.369(14)
C34 H34 . 0.95
C35 C36 . 1.372(18)
C35 H35 . 0.95
C36 C37 . 1.361(18)
C36 H36 . 0.95
C37 C38 . 1.407(14)
C37 H37 . 0.95
C38 H38 . 0.95
C39 C40 . 1.39
C39 C44 . 1.39
C39 P2 . 1.826(5)
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 Cl3 . 1.646(14)
C45 Cl4 . 1.650(14)
C45 H45A . 0.99
C45 H45B . 0.99
Cl1 Cu1 3_675 2.384(2)
Cl2 Cu2 2_765 2.350(2)
C46 Cl6 . 1.654(18)
C46 Cl5 . 1.667(18)
C46 H46A . 0.99
C46 H46B . 0.99
O10 C47 . 1.40(3)
O10 H10A . 0.8508
C47 H47A . 0.98
C47 H47B . 0.98
C47 H47C . 0.98
O11 C48 . 1.345(16)
O11 H11A . 0.8649
C48 H48A . 0.98
C48 H48B . 0.98
C48 H48C . 0.98
C49 Cl10 . 1.59(2)
C49 Cl9 . 1.60(2)
C49 H49A . 0.99
C49 H49B . 0.99
