#------------------------------------------------------------------------------
#$Date: 2019-11-07 23:02:06 +0200 (Thu, 07 Nov 2019) $
#$Revision: 223919 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/05/7700593.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_7700593
loop_
_publ_author_name
'Nakajima, Takayuki'
'Nakamae, Kanako'
'Hatano, Rika'
'Imai, Kaho'
'Harada, Masafumi'
'Ura, Yasuyuki'
'Tanase, Tomoaki'
_publ_section_title
;
 Tetra-, hexa- and octanuclear copper hydride complexes supported by
 tridentate phosphine ligands.
;
_journal_issue                   32
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12050
_journal_page_last               12059
_journal_paper_doi               10.1039/c9dt02467k
_journal_volume                  48
_journal_year                    2019
_chemical_absolute_configuration 'CHOOSE rm ad rmad syn or unk'
_chemical_formula_moiety         'C128 H120 B2 Cu8 F8 P12'
_chemical_formula_sum            'C128 H120 B2 Cu8 F8 P12'
_chemical_formula_weight         2712.02
_space_group_crystal_system      tetragonal
_space_group_IT_number           122
_space_group_name_Hall           'I -4 2bw'
_space_group_name_H-M_alt        'I -4 2 d'
_symmetry_space_group_name_Hall  'I -4 2bw'
_symmetry_space_group_name_H-M   'I -4 2 d'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2019-07-11 deposited with the CCDC.    2019-07-18 downloaded from the CCDC.
;
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   26.0932(16)
_cell_length_b                   26.0932(16)
_cell_length_c                   28.933(3)
_cell_measurement_reflns_used    17317
_cell_measurement_temperature    153
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      3.20
_cell_volume                     19699(3)
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r16'
_computing_data_collection
'CrystalClear-SM Expert 2.0 r16 (Rigaku, 2014)'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r16'
_computing_molecular_graphics    'CrystalStructure 4.2.5'
_computing_publication_material  'CrystalStructure 4.2.5 (Rigaku, 2017)'
_computing_structure_refinement  'SHELXL Version 2014/7 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT Version 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      153
_diffrn_detector_area_resol_mean 7.111
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.1550
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            75046
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.111
_diffrn_reflns_theta_max         25.111
_diffrn_reflns_theta_min         3.154
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.981
_exptl_absorpt_correction_T_max  0.969
_exptl_absorpt_correction_T_min  0.823
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    0.914
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5528.00
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.145
_exptl_crystal_size_min          0.032
_refine_diff_density_max         0.48
_refine_diff_density_min         -0.77
_refine_ls_abs_structure_details
;
 Flack x determined using 2603 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.005(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.129
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     363
_refine_ls_number_reflns         8716
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0809
_refine_ls_R_factor_gt           0.0721
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.1316P)²+4.1424P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2006
_refine_ls_wR_factor_ref         0.2177
_reflns_Friedel_coverage         0.868
_reflns_Friedel_fraction_full    0.990
_reflns_Friedel_fraction_max     0.990
_reflns_number_gt                7051
_reflns_number_total             8716
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            c9dt02467k2.cif
_cod_data_source_block           '[Cu8H6(dpmp)4](PF6)2'
_cod_depositor_comments
'Adding full bibliography for 7700591--7700594.cif.'
_cod_database_code               7700593
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/4'
'-x, -y, z'
'x, -y+1/2, -z+1/4'
'-y, x, -z'
'y, x+1/2, z+1/4'
'y, -x, -z'
'-y, -x+1/2, z+1/4'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, y+1, -z+3/4'
'-x+1/2, -y+1/2, z+1/2'
'x+1/2, -y+1, -z+3/4'
'-y+1/2, x+1/2, -z+1/2'
'y+1/2, x+1, z+3/4'
'y+1/2, -x+1/2, -z+1/2'
'-y+1/2, -x+1, z+3/4'
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Cu1 Cu 0.55551(4) 0.51432(4) 0.59560(4) 0.0798(3) Uani 1 1 d . . .
Cu2 Cu 0.51126(3) 0.45297(3) 0.53127(3) 0.0729(3) Uani 1 1 d . . .
P1 P 0.61191(8) 0.45369(8) 0.62167(8) 0.0825(5) Uani 1 1 d . . .
P2 P 0.53664(8) 0.38474(7) 0.57095(7) 0.0758(5) Uani 1 1 d . . .
P3 P 0.43476(9) 0.40177(8) 0.61924(9) 0.0854(6) Uani 1 1 d . . .
F1 F 0.6626(3) 0.2127(2) 0.6057(3) 0.131(2) Uani 1 1 d . . .
F2 F 0.7255(5) 0.2276(5) 0.6540(5) 0.231(6) Uani 1 1 d . . .
C1 C 0.6033(3) 0.3907(3) 0.5917(3) 0.084(2) Uani 1 1 d . . .
H1A H 0.6273 0.3883 0.5653 0.101 Uiso 1 1 calc R U .
H1B H 0.6111 0.3624 0.6134 0.101 Uiso 1 1 calc R U .
C2 C 0.4997(3) 0.3755(3) 0.6245(3) 0.0796(18) Uani 1 1 d . . .
H2A H 0.4976 0.3384 0.6315 0.095 Uiso 1 1 calc R U .
H2B H 0.5177 0.3926 0.6504 0.095 Uiso 1 1 calc R U .
C3 C 0.6813(4) 0.4632(4) 0.6213(4) 0.100(3) Uani 1 1 d . . .
C4 C 0.7001(5) 0.5094(5) 0.6294(7) 0.152(6) Uani 1 1 d . . .
H4 H 0.6777 0.5377 0.6331 0.182 Uiso 1 1 calc R U .
C5 C 0.7546(5) 0.5167(7) 0.6325(8) 0.183(8) Uani 1 1 d . . .
H5 H 0.7671 0.5505 0.6370 0.220 Uiso 1 1 calc R U .
C6 C 0.7873(4) 0.4800(6) 0.6295(7) 0.156(6) Uani 1 1 d . . .
H6 H 0.8229 0.4862 0.6337 0.187 Uiso 1 1 calc R U .
C7 C 0.7694(4) 0.4312(5) 0.6199(4) 0.115(4) Uani 1 1 d . . .
H7 H 0.7930 0.4040 0.6151 0.138 Uiso 1 1 calc R U .
C8 C 0.7157(4) 0.4214(4) 0.6170(4) 0.102(3) Uani 1 1 d . . .
H8 H 0.7032 0.3876 0.6124 0.123 Uiso 1 1 calc R U .
C9 C 0.6009(4) 0.4395(3) 0.6829(3) 0.088(2) Uani 1 1 d . . .
C10 C 0.5728(5) 0.4716(5) 0.7094(4) 0.115(3) Uani 1 1 d . . .
H10 H 0.5576 0.5010 0.6958 0.138 Uiso 1 1 calc R U .
C11 C 0.5657(6) 0.4621(7) 0.7574(4) 0.139(5) Uani 1 1 d . . .
H11 H 0.5466 0.4854 0.7758 0.167 Uiso 1 1 calc R U .
C12 C 0.5861(7) 0.4200(6) 0.7764(5) 0.152(6) Uani 1 1 d . . .
H12 H 0.5822 0.4147 0.8087 0.182 Uiso 1 1 calc R U .
C13 C 0.6124(5) 0.3844(5) 0.7514(4) 0.121(4) Uani 1 1 d . . .
H13 H 0.6241 0.3535 0.7652 0.146 Uiso 1 1 calc R U .
C14 C 0.6219(4) 0.3950(4) 0.7039(4) 0.101(3) Uani 1 1 d . . .
H14 H 0.6423 0.3721 0.6862 0.122 Uiso 1 1 calc R U .
C15 C 0.5365(3) 0.3213(3) 0.5461(3) 0.0774(18) Uani 1 1 d . . .
C16 C 0.5617(3) 0.2793(3) 0.5648(3) 0.0826(19) Uani 1 1 d . . .
H16 H 0.5828 0.2837 0.5912 0.099 Uiso 1 1 calc R U .
C17 C 0.5565(4) 0.2315(3) 0.5456(3) 0.091(2) Uani 1 1 d . . .
H17 H 0.5751 0.2036 0.5584 0.110 Uiso 1 1 calc R U .
C18 C 0.5245(4) 0.2230(4) 0.5076(4) 0.107(3) Uani 1 1 d . . .
H18 H 0.5201 0.1894 0.4956 0.128 Uiso 1 1 calc R U .
C19 C 0.4991(5) 0.2645(4) 0.4877(4) 0.114(3) Uani 1 1 d . . .
H19 H 0.4781 0.2596 0.4612 0.137 Uiso 1 1 calc R U .
C20 C 0.5045(4) 0.3130(3) 0.5068(3) 0.094(3) Uani 1 1 d . . .
H20 H 0.4867 0.3411 0.4935 0.113 Uiso 1 1 calc R U .
C21 C 0.4023(3) 0.3580(4) 0.5815(4) 0.095(3) Uani 1 1 d . . .
C22 C 0.4102(4) 0.3038(3) 0.5837(4) 0.101(3) Uani 1 1 d . . .
H22 H 0.4319 0.2905 0.6072 0.121 Uiso 1 1 calc R U .
C23 C 0.3870(5) 0.2690(4) 0.5525(4) 0.117(4) Uani 1 1 d . . .
H23 H 0.3940 0.2334 0.5544 0.141 Uiso 1 1 calc R U .
C24 C 0.3530(6) 0.2883(5) 0.5182(5) 0.137(5) Uani 1 1 d . . .
H24 H 0.3369 0.2660 0.4967 0.164 Uiso 1 1 calc R U .
C25 C 0.3438(5) 0.3437(4) 0.5172(4) 0.113(3) Uani 1 1 d . . .
H25 H 0.3193 0.3577 0.4964 0.135 Uiso 1 1 calc R U .
C26 C 0.3696(4) 0.3745(4) 0.5455(4) 0.103(3) Uani 1 1 d . . .
H26 H 0.3658 0.4104 0.5412 0.124 Uiso 1 1 calc R U .
C27 C 0.4079(4) 0.3856(3) 0.6754(3) 0.090(2) Uani 1 1 d . . .
C28 C 0.3562(5) 0.3714(4) 0.6798(4) 0.114(3) Uani 1 1 d . . .
H28 H 0.3356 0.3690 0.6528 0.137 Uiso 1 1 calc R U .
C29 C 0.3347(6) 0.3609(5) 0.7220(5) 0.123(4) Uani 1 1 d . . .
H29 H 0.2994 0.3523 0.7238 0.147 Uiso 1 1 calc R U .
C30 C 0.3624(8) 0.3625(6) 0.7599(8) 0.159(7) Uani 1 1 d . . .
H30 H 0.3477 0.3518 0.7884 0.190 Uiso 1 1 calc R U .
C31 C 0.4131(8) 0.3798(6) 0.7589(5) 0.152(6) Uani 1 1 d . . .
H31 H 0.4313 0.3855 0.7869 0.183 Uiso 1 1 calc R U .
C32 C 0.4370(5) 0.3888(5) 0.7159(4) 0.112(3) Uani 1 1 d . . .
H32 H 0.4725 0.3969 0.7145 0.135 Uiso 1 1 calc R U .
B1 B 0.6924(7) 0.2500 0.6250 0.108(5) Uani 1 2 d S T P
H3 H 0.5399(19) 0.5085(18) 0.5298(13) 0.029(10) Uiso 1 1 d . . .
H9 H 0.5000 0.5000 0.561(6) 0.15(7) Uiso 1 2 d S . P
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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
Cu Cu 0.3201 1.2651
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
P P 0.1023 0.0942
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
B B 0.0013 0.0007
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
F F 0.0171 0.0103
;
International Tables for Crystallography
(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
P1 Cu1 P3 119.17(9) . 3_665
P1 Cu1 Cu2 149.81(7) . 3_665
P3 Cu1 Cu2 88.58(7) 3_665 3_665
P1 Cu1 Cu2 95.27(7) . .
P3 Cu1 Cu2 144.09(8) 3_665 .
Cu2 Cu1 Cu2 55.71(4) 3_665 .
P1 Cu1 Cu1 116.75(7) . 3_665
P3 Cu1 Cu1 110.09(7) 3_665 3_665
Cu2 Cu1 Cu1 56.75(3) 3_665 3_665
Cu2 Cu1 Cu1 55.98(3) . 3_665
P1 Cu1 H3 113.7(14) . .
P3 Cu1 H3 112.7(14) 3_665 .
Cu2 Cu1 H3 38.2(14) 3_665 .
Cu2 Cu1 H3 36.5(14) . .
Cu1 Cu1 H3 77.2(14) 3_665 .
P1 Cu1 H9 123.88(15) . .
P3 Cu1 H9 116.8(3) 3_665 .
Cu2 Cu1 H9 33(2) 3_665 .
Cu2 Cu1 H9 32(2) . .
Cu1 Cu1 H9 34(4) 3_665 .
H3 Cu1 H9 43(4) . .
P2 Cu2 Cu2 148.16(6) . 3_665
P2 Cu2 Cu2 147.29(7) . 7_566
Cu2 Cu2 Cu2 60.23(2) 3_665 7_566
P2 Cu2 Cu2 137.64(7) . 5_656
Cu2 Cu2 Cu2 60.23(2) 3_665 5_656
Cu2 Cu2 Cu2 59.54(4) 7_566 5_656
P2 Cu2 Cu1 95.16(7) . 3_665
Cu2 Cu2 Cu1 62.63(3) 3_665 3_665
Cu2 Cu2 Cu1 89.34(4) 7_566 3_665
Cu2 Cu2 Cu1 122.74(4) 5_656 3_665
P2 Cu2 Cu1 89.51(7) . .
Cu2 Cu2 Cu1 61.65(3) 3_665 .
Cu2 Cu2 Cu1 121.77(4) 7_566 .
Cu2 Cu2 Cu1 88.80(4) 5_656 .
Cu1 Cu2 Cu1 67.26(5) 3_665 .
P2 Cu2 H3 126.1(16) . .
Cu2 Cu2 H3 40.8(17) 3_665 .
Cu2 Cu2 H3 86.0(16) 7_566 .
Cu2 Cu2 H3 44.1(14) 5_656 .
Cu1 Cu2 H3 91.8(16) 3_665 .
Cu1 Cu2 H3 45.4(14) . .
P2 Cu2 H9 115(5) . .
Cu2 Cu2 H9 34(5) 3_665 .
Cu2 Cu2 H9 89(4) 7_566 .
Cu2 Cu2 H9 89(4) 5_656 .
Cu1 Cu2 H9 40(3) 3_665 .
Cu1 Cu2 H9 39(2) . .
H3 Cu2 H9 52(3) . .
C3 P1 C9 100.9(5) . .
C3 P1 C1 103.6(4) . .
C9 P1 C1 104.5(4) . .
C3 P1 Cu1 122.8(4) . .
C9 P1 Cu1 111.0(3) . .
C1 P1 Cu1 112.2(3) . .
C15 P2 C2 102.4(4) . .
C15 P2 C1 102.0(4) . .
C2 P2 C1 103.3(4) . .
C15 P2 Cu2 121.9(3) . .
C2 P2 Cu2 112.6(3) . .
C1 P2 Cu2 112.5(3) . .
C21 P3 C27 102.4(5) . .
C21 P3 C2 104.4(4) . .
C27 P3 C2 101.3(4) . .
C21 P3 Cu1 118.4(3) . 3_665
C27 P3 Cu1 121.8(3) . 3_665
C2 P3 Cu1 106.1(3) . 3_665
P2 C1 P1 109.7(4) . .
P2 C1 H1A 109.7 . .
P1 C1 H1A 109.7 . .
P2 C1 H1B 109.7 . .
P1 C1 H1B 109.7 . .
H1A C1 H1B 108.2 . .
P3 C2 P2 111.5(4) . .
P3 C2 H2A 109.3 . .
P2 C2 H2A 109.3 . .
P3 C2 H2B 109.3 . .
P2 C2 H2B 109.3 . .
H2A C2 H2B 108.0 . .
C4 C3 C8 118.7(9) . .
C4 C3 P1 119.4(8) . .
C8 C3 P1 121.6(8) . .
C3 C4 C5 120.1(11) . .
C3 C4 H4 120.0 . .
C5 C4 H4 120.0 . .
C6 C5 C4 123.5(13) . .
C6 C5 H5 118.2 . .
C4 C5 H5 118.2 . .
C5 C6 C7 118.3(10) . .
C5 C6 H6 120.8 . .
C7 C6 H6 120.8 . .
C6 C7 C8 120.5(11) . .
C6 C7 H7 119.8 . .
C8 C7 H7 119.8 . .
C3 C8 C7 118.7(10) . .
C3 C8 H8 120.7 . .
C7 C8 H8 120.7 . .
C10 C9 C14 118.2(10) . .
C10 C9 P1 120.5(8) . .
C14 C9 P1 121.3(8) . .
C9 C10 C11 121.1(11) . .
C9 C10 H10 119.5 . .
C11 C10 H10 119.5 . .
C12 C11 C10 119.5(13) . .
C12 C11 H11 120.3 . .
C10 C11 H11 120.3 . .
C11 C12 C13 122.8(13) . .
C11 C12 H12 118.6 . .
C13 C12 H12 118.6 . .
C12 C13 C14 117.8(12) . .
C12 C13 H13 121.1 . .
C14 C13 H13 121.1 . .
C9 C14 C13 120.4(11) . .
C9 C14 H14 119.8 . .
C13 C14 H14 119.8 . .
C16 C15 C20 117.8(7) . .
C16 C15 P2 124.6(7) . .
C20 C15 P2 117.3(6) . .
C17 C16 C15 120.9(8) . .
C17 C16 H16 119.5 . .
C15 C16 H16 119.5 . .
C16 C17 C18 121.3(8) . .
C16 C17 H17 119.3 . .
C18 C17 H17 119.3 . .
C19 C18 C17 119.1(9) . .
C19 C18 H18 120.4 . .
C17 C18 H18 120.4 . .
C20 C19 C18 119.6(9) . .
C20 C19 H19 120.2 . .
C18 C19 H19 120.2 . .
C19 C20 C15 121.1(8) . .
C19 C20 H20 119.4 . .
C15 C20 H20 119.4 . .
C26 C21 C22 114.9(10) . .
C26 C21 P3 122.6(8) . .
C22 C21 P3 122.4(8) . .
C23 C22 C21 122.9(10) . .
C23 C22 H22 118.5 . .
C21 C22 H22 118.5 . .
C22 C23 C24 119.0(10) . .
C22 C23 H23 120.5 . .
C24 C23 H23 120.5 . .
C23 C24 C25 117.7(12) . .
C23 C24 H24 121.1 . .
C25 C24 H24 121.1 . .
C26 C25 C24 120.0(11) . .
C26 C25 H25 120.0 . .
C24 C25 H25 120.0 . .
C25 C26 C21 125.1(10) . .
C25 C26 H26 117.5 . .
C21 C26 H26 117.5 . .
C32 C27 C28 117.6(10) . .
C32 C27 P3 121.7(8) . .
C28 C27 P3 120.7(9) . .
C29 C28 C27 121.7(14) . .
C29 C28 H28 119.1 . .
C27 C28 H28 119.1 . .
C30 C29 C28 120.8(15) . .
C30 C29 H29 119.6 . .
C28 C29 H29 119.6 . .
C29 C30 C31 120.8(15) . .
C29 C30 H30 119.6 . .
C31 C30 H30 119.6 . .
C30 C31 C32 119.3(18) . .
C30 C31 H31 120.3 . .
C32 C31 H31 120.3 . .
C27 C32 C31 119.2(14) . .
C27 C32 H32 120.4 . .
C31 C32 H32 120.4 . .
F2 B1 F2 99.7(18) 4_556 .
F2 B1 F1 115.0(7) 4_556 .
F2 B1 F1 108.2(7) . .
F2 B1 F1 108.2(7) 4_556 4_556
F2 B1 F1 115.0(7) . 4_556
F1 B1 F1 110.5(14) . 4_556
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 P1 2.289(2) .
Cu1 P3 2.308(2) 3_665
Cu1 Cu2 2.6886(13) 3_665
Cu1 Cu2 2.7130(14) .
Cu1 Cu1 2.992(2) 3_665
Cu1 H3 1.95(4) .
Cu1 H9 1.80(9) .
Cu2 P2 2.219(2) .
Cu2 Cu2 2.5239(17) 3_665
Cu2 Cu2 2.5415(15) 7_566
Cu2 Cu2 2.5415(15) 5_656
Cu2 Cu1 2.6886(13) 3_665
Cu2 H3 1.63(5) .
Cu2 H9 1.52(9) .
P1 C3 1.827(10) .
P1 C9 1.832(9) .
P1 C1 1.872(9) .
P2 C15 1.805(8) .
P2 C2 1.839(8) .
P2 C1 1.848(8) .
P3 C21 1.792(11) .
P3 C27 1.820(9) .
P3 C2 1.835(9) .
P3 Cu1 2.308(2) 3_665
F1 B1 1.367(12) .
F2 B1 1.339(15) .
C1 H1A 0.9900 .
C1 H1B 0.9900 .
C2 H2A 0.9900 .
C2 H2B 0.9900 .
C3 C4 1.323(16) .
C3 C8 1.417(14) .
C4 C5 1.436(17) .
C4 H4 0.9500 .
C5 C6 1.29(2) .
C5 H5 0.9500 .
C6 C7 1.385(19) .
C6 H6 0.9500 .
C7 C8 1.427(14) .
C7 H7 0.9500 .
C8 H8 0.9500 .
C9 C10 1.354(14) .
C9 C14 1.421(12) .
C10 C11 1.421(17) .
C10 H10 0.9500 .
C11 C12 1.340(19) .
C11 H11 0.9500 .
C12 C13 1.363(19) .
C12 H12 0.9500 .
C13 C14 1.423(16) .
C13 H13 0.9500 .
C14 H14 0.9500 .
C15 C16 1.388(11) .
C15 C20 1.427(12) .
C16 C17 1.373(12) .
C16 H16 0.9500 .
C17 C18 1.398(14) .
C17 H17 0.9500 .
C18 C19 1.395(14) .
C18 H18 0.9500 .
C19 C20 1.387(13) .
C19 H19 0.9500 .
C20 H20 0.9500 .
C21 C26 1.414(14) .
C21 C22 1.431(13) .
C22 C23 1.415(15) .
C22 H22 0.9500 .
C23 C24 1.422(16) .
C23 H23 0.9500 .
C24 C25 1.467(17) .
C24 H24 0.9500 .
C25 C26 1.330(15) .
C25 H25 0.9500 .
C26 H26 0.9500 .
C27 C32 1.398(15) .
C27 C28 1.405(15) .
C28 C29 1.371(17) .
C28 H28 0.9500 .
C29 C30 1.32(2) .
C29 H29 0.9500 .
C30 C31 1.40(3) .
C30 H30 0.9500 .
C31 C32 1.412(17) .
C31 H31 0.9500 .
C32 H32 0.9500 .
B1 F2 1.339(15) 4_556
B1 F1 1.367(12) 4_556
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
C15 P2 C1 P1 -177.6(4) .
C2 P2 C1 P1 -71.6(5) .
Cu2 P2 C1 P1 50.1(5) .
C3 P1 C1 P2 -160.6(5) .
C9 P1 C1 P2 94.1(5) .
Cu1 P1 C1 P2 -26.2(5) .
C21 P3 C2 P2 72.4(5) .
C27 P3 C2 P2 178.5(5) .
Cu1 P3 C2 P2 -53.4(5) 3_665
C15 P2 C2 P3 -104.6(5) .
C1 P2 C2 P3 149.6(4) .
Cu2 P2 C2 P3 28.0(5) .
C9 P1 C3 C4 -88.6(13) .
C1 P1 C3 C4 163.4(12) .
Cu1 P1 C3 C4 35.3(14) .
C9 P1 C3 C8 85.1(10) .
C1 P1 C3 C8 -22.9(10) .
Cu1 P1 C3 C8 -151.0(8) .
C8 C3 C4 C5 2(3) .
P1 C3 C4 C5 175.5(16) .
C3 C4 C5 C6 -3(3) .
C4 C5 C6 C7 4(3) .
C5 C6 C7 C8 -5(3) .
C4 C3 C8 C7 -2.4(18) .
P1 C3 C8 C7 -176.1(8) .
C6 C7 C8 C3 4.0(18) .
C3 P1 C9 C10 115.2(9) .
C1 P1 C9 C10 -137.5(9) .
Cu1 P1 C9 C10 -16.4(10) .
C3 P1 C9 C14 -64.1(9) .
C1 P1 C9 C14 43.1(9) .
Cu1 P1 C9 C14 164.3(7) .
C14 C9 C10 C11 1.9(18) .
P1 C9 C10 C11 -177.5(10) .
C9 C10 C11 C12 -2(2) .
C10 C11 C12 C13 -2(3) .
C11 C12 C13 C14 5(2) .
C10 C9 C14 C13 1.3(16) .
P1 C9 C14 C13 -179.4(9) .
C12 C13 C14 C9 -4.8(19) .
C2 P2 C15 C16 -67.6(8) .
C1 P2 C15 C16 39.1(8) .
Cu2 P2 C15 C16 165.5(6) .
C2 P2 C15 C20 106.4(7) .
C1 P2 C15 C20 -146.8(7) .
Cu2 P2 C15 C20 -20.5(8) .
C20 C15 C16 C17 1.1(13) .
P2 C15 C16 C17 175.0(7) .
C15 C16 C17 C18 -2.3(15) .
C16 C17 C18 C19 2.9(16) .
C17 C18 C19 C20 -2.3(18) .
C18 C19 C20 C15 1.1(18) .
C16 C15 C20 C19 -0.5(14) .
P2 C15 C20 C19 -174.9(9) .
C27 P3 C21 C26 117.6(9) .
C2 P3 C21 C26 -137.1(8) .
Cu1 P3 C21 C26 -19.5(10) 3_665
C27 P3 C21 C22 -66.6(10) .
C2 P3 C21 C22 38.7(10) .
Cu1 P3 C21 C22 156.4(8) 3_665
C26 C21 C22 C23 -0.3(16) .
P3 C21 C22 C23 -176.4(9) .
C21 C22 C23 C24 -2.1(18) .
C22 C23 C24 C25 0(2) .
C23 C24 C25 C26 5(2) .
C24 C25 C26 C21 -7.9(19) .
C22 C21 C26 C25 5.5(16) .
P3 C21 C26 C25 -178.4(10) .
C21 P3 C27 C32 146.3(8) .
C2 P3 C27 C32 38.6(9) .
Cu1 P3 C27 C32 -78.5(9) 3_665
C21 P3 C27 C28 -36.2(9) .
C2 P3 C27 C28 -143.9(8) .
Cu1 P3 C27 C28 99.0(8) 3_665
C32 C27 C28 C29 0.0(16) .
P3 C27 C28 C29 -177.6(9) .
C27 C28 C29 C30 -2(2) .
C28 C29 C30 C31 6(2) .
C29 C30 C31 C32 -9(2) .
C28 C27 C32 C31 -2.6(16) .
P3 C27 C32 C31 174.9(10) .
C30 C31 C32 C27 7.0(19) .
