#------------------------------------------------------------------------------
#$Date: 2019-11-24 13:11:58 +0200 (Sun, 24 Nov 2019) $
#$Revision: 237980 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/08/90/4089088.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_4089088
loop_
_publ_author_name
'Belyaev, Andrey'
'Dau, Thuy Minh'
'Jänis, Janne'
'Grachova, Elena V.'
'Tunik, Sergey P.'
'Koshevoy, Igor O.'
_publ_section_title
;
 Low-Nuclearity Alkynyl d10Clusters Supported by Chelating Multidentate
 Phosphines
;
_journal_issue                   21
_journal_name_full               Organometallics
_journal_page_first              3763
_journal_paper_doi               10.1021/acs.organomet.6b00701
_journal_volume                  35
_journal_year                    2016
_chemical_formula_moiety         'C124 H94 Cu2 P8'
_chemical_formula_sum            'C124 H94 Cu2 P8'
_chemical_formula_weight         1958.85
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.435(12)
_cell_length_b                   25.112(19)
_cell_length_c                   25.700(19)
_cell_measurement_reflns_used    8954
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      25.99
_cell_measurement_theta_min      2.22
_cell_volume                     9961(13)
_computing_cell_refinement       'SAINT (Bruker AXS, 2009)'
_computing_data_collection       'APEX2 (Bruker AXS, 2010)'
_computing_data_reduction        'SAINT (Bruker AXS, 2009)'
_computing_molecular_graphics    'Diamond v.3.2g (Brandenburg, 2011)'
_computing_publication_material  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 16
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       '62mm x 62mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  'Bruker KAPPA APEX II DUO CCD'
_diffrn_measurement_method       'φ scans and ω scans with κ offset'
_diffrn_radiation_monochromator  'curved graphite crystal'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0741
_diffrn_reflns_av_unetI/netI     0.0460
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            66413
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_min         1.740
_exptl_absorpt_coefficient_mu    0.607
_exptl_absorpt_correction_T_max  0.958
_exptl_absorpt_correction_T_min  0.919
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.306
_exptl_crystal_description       block
_exptl_crystal_F_000             4064.0
_exptl_crystal_size_max          0.162
_exptl_crystal_size_mid          0.115
_exptl_crystal_size_min          0.070
_refine_diff_density_max         1.837
_refine_diff_density_min         -0.422
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     590
_refine_ls_number_reflns         9780
_refine_ls_number_restraints     48
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0754
_refine_ls_R_factor_gt           0.0479
_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)+(0.0535P)²+17.3233P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1129
_refine_ls_wR_factor_ref         0.1261
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7207
_reflns_number_total             9786
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            om6b00701_si_002.cif
_cod_data_source_block           1
_cod_database_code               4089088
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.908
_shelx_estimated_absorpt_t_max   0.959
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x+1/2, -y, z+1/2'
'-x, -y, -z'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'
'x-1/2, y, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.2093(2) 0.08334(12) 0.39900(12) 0.0194(6) Uani 1 1 d . . . . .
C2 C 0.2807(7) 0.0683(4) 0.4049(4) 0.0194(6) Uani 0.439(3) 1 d . U P A 1
C3 C 0.3753(3) 0.0569(3) 0.4196(3) 0.0582(10) Uani 0.439(3) 1 d G . P A 1
C4 C 0.3979(4) 0.0415(3) 0.4698(3) 0.0582(10) Uani 0.439(3) 1 d G U P A 1
H4 H 0.3551 0.0406 0.4963 0.070 Uiso 0.439(3) 1 calc R U P A 1
C5 C 0.4829(4) 0.0275(3) 0.4810(2) 0.0582(10) Uani 0.439(3) 1 d G U P A 1
H5 H 0.4984 0.0169 0.5153 0.070 Uiso 0.439(3) 1 calc R U P A 1
C6 C 0.5455(3) 0.0288(3) 0.4421(3) 0.0582(10) Uani 0.439(3) 1 d G U P A 1
H6 H 0.6036 0.0192 0.4498 0.070 Uiso 0.439(3) 1 calc R U P A 1
C7 C 0.5229(4) 0.0442(3) 0.3920(2) 0.036(2) Uani 0.439(3) 1 d G . P A 1
H7 H 0.5657 0.0451 0.3654 0.043 Uiso 0.439(3) 1 calc R U P A 1
C8 C 0.4379(5) 0.0582(3) 0.3807(2) 0.029(3) Uani 0.439(3) 1 d G . P A 1
H8 H 0.4225 0.0688 0.3464 0.034 Uiso 0.439(3) 1 calc R U P A 1
C2A C 0.2805(5) 0.0812(3) 0.4129(3) 0.0194(6) Uani 0.561(3) 1 d . U P A 2
C4A C 0.5415(2) 0.0976(2) 0.4549(2) 0.0582(10) Uani 0.561(3) 1 d G U P A 2
H4A H 0.6003 0.1028 0.4646 0.070 Uiso 0.561(3) 1 calc R U P A 2
C6A C 0.4754(3) 0.1180(2) 0.48577(19) 0.0582(10) Uani 0.561(3) 1 d G U P A 2
H6A H 0.4891 0.1372 0.5166 0.070 Uiso 0.561(3) 1 calc R U P A 2
C5A C 0.3894(3) 0.1104(2) 0.4716(2) 0.0582(10) Uani 0.561(3) 1 d G U P A 2
H5A H 0.3443 0.1244 0.4927 0.070 Uiso 0.561(3) 1 calc R U P A 2
C3A C 0.3694(3) 0.0824(3) 0.4265(2) 0.0582(10) Uani 0.561(3) 1 d G . P A 2
C7A C 0.4354(4) 0.0619(2) 0.3957(2) 0.048(3) Uani 0.561(3) 1 d G . P A 2
H7A H 0.4218 0.0427 0.3649 0.058 Uiso 0.561(3) 1 calc R U P A 2
C8A C 0.5215(3) 0.0695(2) 0.4098(2) 0.049(2) Uani 0.561(3) 1 d G . P A 2
H8A H 0.5666 0.0555 0.3887 0.059 Uiso 0.561(3) 1 calc R U P A 2
C12 C 0.0796(2) -0.00785(12) 0.30833(13) 0.0205(7) Uani 1 1 d . . . . .
C13 C 0.1514(2) -0.03204(13) 0.33216(14) 0.0253(7) Uani 1 1 d . . . . .
H13 H 0.1615 -0.0272 0.3683 0.030 Uiso 1 1 calc R U . . .
C14 C 0.2076(2) -0.06306(14) 0.30287(15) 0.0304(8) Uani 1 1 d . . . . .
H14 H 0.2553 -0.0800 0.3193 0.036 Uiso 1 1 calc R U . . .
C15 C 0.1948(2) -0.06952(13) 0.25003(16) 0.0309(8) Uani 1 1 d . . . . .
H15 H 0.2330 -0.0913 0.2304 0.037 Uiso 1 1 calc R U . . .
C16 C 0.1261(2) -0.04407(14) 0.22575(15) 0.0314(8) Uani 1 1 d . . . . .
H16 H 0.1185 -0.0473 0.1892 0.038 Uiso 1 1 calc R U . . .
C17 C 0.0683(2) -0.01375(13) 0.25501(14) 0.0253(7) Uani 1 1 d . . . . .
H17 H 0.0207 0.0031 0.2383 0.030 Uiso 1 1 calc R U . . .
C18 C -0.0506(2) -0.01923(13) 0.38701(14) 0.0255(8) Uani 1 1 d . . . . .
C19 C -0.0724(2) -0.00847(16) 0.43876(15) 0.0375(9) Uani 1 1 d . . . . .
H19 H -0.0537 0.0237 0.4546 0.045 Uiso 1 1 calc R U . . .
C20 C -0.1216(3) -0.0449(2) 0.46709(19) 0.0557(14) Uani 1 1 d . . . . .
H20 H -0.1368 -0.0375 0.5022 0.067 Uiso 1 1 calc R U . . .
C21 C -0.1481(3) -0.0916(2) 0.4442(2) 0.0634(16) Uani 1 1 d . . . . .
H21 H -0.1830 -0.1158 0.4634 0.076 Uiso 1 1 calc R U . . .
C22 C -0.1249(3) -0.10386(17) 0.3940(2) 0.0549(14) Uani 1 1 d . . . . .
H22 H -0.1423 -0.1367 0.3789 0.066 Uiso 1 1 calc R U . . .
C23 C -0.0752(2) -0.06751(15) 0.36503(17) 0.0370(9) Uani 1 1 d . . . . .
H23 H -0.0584 -0.0759 0.3304 0.044 Uiso 1 1 calc R U . . .
C24 C -0.06872(19) 0.06041(12) 0.30481(12) 0.0163(6) Uani 1 1 d . . . . .
C25 C -0.1438(2) 0.03404(13) 0.28831(14) 0.0235(7) Uani 1 1 d . . . . .
H25 H -0.1576 0.0002 0.3026 0.028 Uiso 1 1 calc R U . . .
C26 C -0.1984(2) 0.05660(13) 0.25140(14) 0.0248(7) Uani 1 1 d . . . . .
H26 H -0.2490 0.0382 0.2405 0.030 Uiso 1 1 calc R U . . .
C27 C -0.1790(2) 0.10606(13) 0.23056(13) 0.0228(7) Uani 1 1 d . . . . .
H27 H -0.2155 0.1212 0.2047 0.027 Uiso 1 1 calc R U . . .
C28 C -0.1063(2) 0.13339(13) 0.24736(13) 0.0203(7) Uani 1 1 d . . . . .
H28 H -0.0942 0.1677 0.2335 0.024 Uiso 1 1 calc R U . . .
C29 C -0.05031(19) 0.11134(12) 0.28447(11) 0.0160(6) Uani 1 1 d . . . . .
C30 C 0.10506(18) 0.17336(12) 0.25811(11) 0.0153(6) Uani 1 1 d . . . . .
C31 C 0.10156(19) 0.14872(13) 0.20940(12) 0.0182(7) Uani 1 1 d . . . . .
H31 H 0.0594 0.1219 0.2031 0.022 Uiso 1 1 calc R U . . .
C32 C 0.1588(2) 0.16280(13) 0.17010(12) 0.0210(7) Uani 1 1 d . . . . .
H32 H 0.1567 0.1449 0.1375 0.025 Uiso 1 1 calc R U . . .
C33 C 0.2187(2) 0.20277(13) 0.17824(12) 0.0228(7) Uani 1 1 d . . . . .
H33 H 0.2568 0.2131 0.1510 0.027 Uiso 1 1 calc R U . . .
C34 C 0.2231(2) 0.22788(13) 0.22653(12) 0.0202(7) Uani 1 1 d . . . . .
H34 H 0.2646 0.2553 0.2319 0.024 Uiso 1 1 calc R U . . .
C35 C 0.16775(18) 0.21368(12) 0.26713(11) 0.0151(6) Uani 1 1 d . . . . .
C36 C -0.01666(18) 0.20818(12) 0.33718(12) 0.0158(6) Uani 1 1 d . . . . .
C37 C -0.04642(19) 0.24888(12) 0.30477(13) 0.0194(7) Uani 1 1 d . . . . .
H37 H -0.0359 0.2469 0.2684 0.023 Uiso 1 1 calc R U . . .
C38 C -0.0909(2) 0.29195(13) 0.32461(14) 0.0242(7) Uani 1 1 d . . . . .
H38 H -0.1097 0.3196 0.3021 0.029 Uiso 1 1 calc R U . . .
C39 C -0.1080(2) 0.29483(14) 0.37751(15) 0.0284(8) Uani 1 1 d . . . . .
H39 H -0.1399 0.3240 0.3912 0.034 Uiso 1 1 calc R U . . .
C40 C -0.0786(2) 0.25508(14) 0.41036(13) 0.0253(7) Uani 1 1 d . . . . .
H40 H -0.0906 0.2572 0.4466 0.030 Uiso 1 1 calc R U . . .
C41 C -0.03147(19) 0.21186(13) 0.39110(12) 0.0182(7) Uani 1 1 d . . . . .
C42 C 0.13865(19) 0.30738(12) 0.33183(13) 0.0194(7) Uani 1 1 d . . . . .
C43 C 0.1134(2) 0.33437(13) 0.28709(13) 0.0240(7) Uani 1 1 d . . . . .
H43 H 0.1210 0.3182 0.2540 0.029 Uiso 1 1 calc R U . . .
C44 C 0.0773(2) 0.38491(14) 0.29057(15) 0.0315(8) Uani 1 1 d . . . . .
H44 H 0.0597 0.4029 0.2598 0.038 Uiso 1 1 calc R U . . .
C45 C 0.0668(2) 0.40932(14) 0.33818(17) 0.0346(9) Uani 1 1 d . . . . .
H45 H 0.0423 0.4440 0.3402 0.042 Uiso 1 1 calc R U . . .
C46 C 0.0920(2) 0.38311(15) 0.38294(16) 0.0356(9) Uani 1 1 d . . . . .
H46 H 0.0853 0.3999 0.4158 0.043 Uiso 1 1 calc R U . . .
C47 C 0.1270(2) 0.33241(14) 0.38005(14) 0.0282(8) Uani 1 1 d . . . . .
H47 H 0.1433 0.3144 0.4111 0.034 Uiso 1 1 calc R U . . .
C48 C 0.29802(19) 0.25122(12) 0.33851(12) 0.0177(6) Uani 1 1 d . . . . .
C49 C 0.3479(2) 0.21154(13) 0.36196(12) 0.0210(7) Uani 1 1 d . . . . .
H49 H 0.3206 0.1801 0.3745 0.025 Uiso 1 1 calc R U . . .
C50 C 0.4370(2) 0.21745(14) 0.36715(13) 0.0264(8) Uani 1 1 d . . . . .
H50 H 0.4706 0.1899 0.3824 0.032 Uiso 1 1 calc R U . . .
C51 C 0.4766(2) 0.26361(15) 0.35000(13) 0.0274(8) Uani 1 1 d . . . . .
H51 H 0.5375 0.2676 0.3534 0.033 Uiso 1 1 calc R U . . .
C52 C 0.4281(2) 0.30383(14) 0.32795(13) 0.0271(8) Uani 1 1 d . . . . .
H52 H 0.4556 0.3357 0.3167 0.033 Uiso 1 1 calc R U . . .
C53 C 0.3388(2) 0.29777(13) 0.32208(13) 0.0229(7) Uani 1 1 d . . . . .
H53 H 0.3056 0.3255 0.3068 0.028 Uiso 1 1 calc R U . . .
C54 C 0.0860(2) 0.20285(13) 0.47627(12) 0.0223(7) Uani 1 1 d . . . . .
C55 C 0.1744(2) 0.19965(14) 0.46611(12) 0.0242(7) Uani 1 1 d . . . . .
H55 H 0.1952 0.1749 0.4411 0.029 Uiso 1 1 calc R U . . .
C56 C 0.2326(2) 0.23256(15) 0.49237(13) 0.0312(8) Uani 1 1 d . . . . .
H56 H 0.2928 0.2304 0.4849 0.037 Uiso 1 1 calc R U . . .
C57 C 0.2029(3) 0.26818(16) 0.52908(15) 0.0379(9) Uani 1 1 d . . . . .
H57 H 0.2425 0.2907 0.5468 0.046 Uiso 1 1 calc R U . . .
C58 C 0.1162(3) 0.27096(17) 0.53985(15) 0.0411(10) Uani 1 1 d . . . . .
H58 H 0.0961 0.2951 0.5656 0.049 Uiso 1 1 calc R U . . .
C59 C 0.0569(2) 0.23895(16) 0.51365(14) 0.0353(9) Uani 1 1 d . . . . .
H59 H -0.0032 0.2417 0.5212 0.042 Uiso 1 1 calc R U . . .
C60 C -0.0776(2) 0.14031(13) 0.47226(13) 0.0250(7) Uani 1 1 d . . . . .
C61 C -0.0799(3) 0.13766(16) 0.52609(14) 0.0364(9) Uani 1 1 d . . . . .
H61 H -0.0330 0.1512 0.5460 0.044 Uiso 1 1 calc R U . . .
C62 C -0.1514(3) 0.11501(18) 0.55104(18) 0.0497(12) Uani 1 1 d . . . . .
H62 H -0.1535 0.1139 0.5880 0.060 Uiso 1 1 calc R U . . .
C63 C -0.2193(3) 0.09410(18) 0.5222(2) 0.0531(12) Uani 1 1 d . . . . .
H63 H -0.2675 0.0784 0.5394 0.064 Uiso 1 1 calc R U . . .
C64 C -0.2166(3) 0.09612(17) 0.46861(19) 0.0462(11) Uani 1 1 d . . . . .
H64 H -0.2626 0.0814 0.4487 0.055 Uiso 1 1 calc R U . . .
C65 C -0.1464(2) 0.11981(15) 0.44361(15) 0.0320(8) Uani 1 1 d . . . . .
H65 H -0.1456 0.1220 0.4067 0.038 Uiso 1 1 calc R U . . .
P1 P 0.00962(5) 0.03188(3) 0.35105(3) 0.01793(18) Uani 1 1 d . . . . .
P2 P 0.04066(5) 0.14880(3) 0.31305(3) 0.01394(17) Uani 1 1 d . . . . .
P3 P 0.18068(5) 0.23902(3) 0.33421(3) 0.01582(17) Uani 1 1 d . . . . .
P4 P 0.01693(5) 0.16123(3) 0.43450(3) 0.01903(18) Uani 1 1 d . . . . .
Cu1 Cu 0.08694(2) 0.10119(2) 0.38338(2) 0.01832(11) Uani 1 1 d . . . . .
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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
C2A C1 Cu1 168.0(4) . .
C2 C1 Cu1 173.0(5) . .
C1 C2 C3 169.7(8) . .
C4 C3 C8 120.0 . .
C4 C3 C2 121.2(6) . .
C8 C3 C2 118.7(6) . .
C5 C4 C3 120.0 . .
C5 C4 H4 120.0 . .
C3 C4 H4 120.0 . .
C4 C5 C6 120.0 . .
C4 C5 C5 126.4(7) . 5_656
C6 C5 C5 102.1(8) . 5_656
C4 C5 H5 120.0 . .
C6 C5 H5 120.0 . .
C5 C5 H5 36.6 5_656 .
C7 C6 C5 120.0 . .
C7 C6 H6 120.0 . .
C5 C6 H6 120.0 . .
C6 C7 C8 120.0 . .
C6 C7 H7 120.0 . .
C8 C7 H7 120.0 . .
C7 C8 C3 120.0 . .
C7 C8 H8 120.0 . .
C3 C8 H8 120.0 . .
C1 C2A C3A 174.6(8) . .
C6A C4A C8A 120.0 . .
C6A C4A H4A 120.0 . .
C8A C4A H4A 120.0 . .
C4A C6A C5A 120.0 . .
C4A C6A H6A 120.0 . .
C5A C6A H6A 120.0 . .
C6A C5A C3A 120.0 . .
C6A C5A H5A 120.0 . .
C3A C5A H5A 120.0 . .
C5A C3A C7A 120.0 . .
C5A C3A C2A 115.6(5) . .
C7A C3A C2A 124.2(5) . .
C8A C7A C3A 120.0 . .
C8A C7A H7A 120.0 . .
C3A C7A H7A 120.0 . .
C7A C8A C4A 120.0 . .
C7A C8A H8A 120.0 . .
C4A C8A H8A 120.0 . .
C17 C12 C13 118.9(3) . .
C17 C12 P1 125.1(3) . .
C13 C12 P1 116.0(3) . .
C14 C13 C12 120.0(3) . .
C14 C13 H13 120.0 . .
C12 C13 H13 120.0 . .
C15 C14 C13 120.6(3) . .
C15 C14 H14 119.7 . .
C13 C14 H14 119.7 . .
C14 C15 C16 119.8(3) . .
C14 C15 H15 120.1 . .
C16 C15 H15 120.1 . .
C15 C16 C17 119.9(4) . .
C15 C16 H16 120.0 . .
C17 C16 H16 120.0 . .
C12 C17 C16 120.7(3) . .
C12 C17 H17 119.7 . .
C16 C17 H17 119.7 . .
C23 C18 C19 119.3(3) . .
C23 C18 P1 122.9(3) . .
C19 C18 P1 117.8(3) . .
C20 C19 C18 120.0(4) . .
C20 C19 H19 120.0 . .
C18 C19 H19 120.0 . .
C21 C20 C19 119.9(5) . .
C21 C20 H20 120.0 . .
C19 C20 H20 120.0 . .
C20 C21 C22 121.0(4) . .
C20 C21 H21 119.5 . .
C22 C21 H21 119.5 . .
C21 C22 C23 119.6(5) . .
C21 C22 H22 120.2 . .
C23 C22 H22 120.2 . .
C18 C23 C22 120.0(4) . .
C18 C23 H23 120.0 . .
C22 C23 H23 120.0 . .
C25 C24 C29 118.9(3) . .
C25 C24 P1 123.7(2) . .
C29 C24 P1 117.4(2) . .
C26 C25 C24 121.1(3) . .
C26 C25 H25 119.5 . .
C24 C25 H25 119.5 . .
C27 C26 C25 119.8(3) . .
C27 C26 H26 120.1 . .
C25 C26 H26 120.1 . .
C28 C27 C26 120.0(3) . .
C28 C27 H27 120.0 . .
C26 C27 H27 120.0 . .
C27 C28 C29 121.1(3) . .
C27 C28 H28 119.5 . .
C29 C28 H28 119.5 . .
C28 C29 C24 119.1(3) . .
C28 C29 P2 122.7(2) . .
C24 C29 P2 117.9(2) . .
C31 C30 C35 119.2(3) . .
C31 C30 P2 121.3(2) . .
C35 C30 P2 118.9(2) . .
C32 C31 C30 121.0(3) . .
C32 C31 H31 119.5 . .
C30 C31 H31 119.5 . .
C33 C32 C31 120.1(3) . .
C33 C32 H32 120.0 . .
C31 C32 H32 120.0 . .
C32 C33 C34 119.7(3) . .
C32 C33 H33 120.1 . .
C34 C33 H33 120.1 . .
C33 C34 C35 121.4(3) . .
C33 C34 H34 119.3 . .
C35 C34 H34 119.3 . .
C34 C35 C30 118.5(3) . .
C34 C35 P3 122.9(2) . .
C30 C35 P3 118.1(2) . .
C37 C36 C41 119.1(3) . .
C37 C36 P2 123.4(2) . .
C41 C36 P2 117.6(2) . .
C38 C37 C36 121.2(3) . .
C38 C37 H37 119.4 . .
C36 C37 H37 119.4 . .
C37 C38 C39 119.9(3) . .
C37 C38 H38 120.1 . .
C39 C38 H38 120.1 . .
C40 C39 C38 119.9(3) . .
C40 C39 H39 120.1 . .
C38 C39 H39 120.1 . .
C39 C40 C41 121.0(3) . .
C39 C40 H40 119.5 . .
C41 C40 H40 119.5 . .
C40 C41 C36 119.0(3) . .
C40 C41 P4 122.1(3) . .
C36 C41 P4 118.9(2) . .
C43 C42 C47 118.5(3) . .
C43 C42 P3 125.6(3) . .
C47 C42 P3 115.8(3) . .
C44 C43 C42 120.3(3) . .
C44 C43 H43 119.9 . .
C42 C43 H43 119.9 . .
C45 C44 C43 120.7(3) . .
C45 C44 H44 119.6 . .
C43 C44 H44 119.6 . .
C44 C45 C46 119.6(3) . .
C44 C45 H45 120.2 . .
C46 C45 H45 120.2 . .
C45 C46 C47 120.2(4) . .
C45 C46 H46 119.9 . .
C47 C46 H46 119.9 . .
C46 C47 C42 120.6(3) . .
C46 C47 H47 119.7 . .
C42 C47 H47 119.7 . .
C53 C48 C49 118.8(3) . .
C53 C48 P3 124.5(2) . .
C49 C48 P3 116.7(2) . .
C50 C49 C48 120.7(3) . .
C50 C49 H49 119.6 . .
C48 C49 H49 119.6 . .
C51 C50 C49 119.8(3) . .
C51 C50 H50 120.1 . .
C49 C50 H50 120.1 . .
C52 C51 C50 120.4(3) . .
C52 C51 H51 119.8 . .
C50 C51 H51 119.8 . .
C51 C52 C53 120.0(3) . .
C51 C52 H52 120.0 . .
C53 C52 H52 120.0 . .
C48 C53 C52 120.3(3) . .
C48 C53 H53 119.8 . .
C52 C53 H53 119.8 . .
C55 C54 C59 118.8(3) . .
C55 C54 P4 115.2(2) . .
C59 C54 P4 125.8(3) . .
C54 C55 C56 120.4(3) . .
C54 C55 H55 119.8 . .
C56 C55 H55 119.8 . .
C57 C56 C55 120.1(3) . .
C57 C56 H56 120.0 . .
C55 C56 H56 120.0 . .
C58 C57 C56 119.8(3) . .
C58 C57 H57 120.1 . .
C56 C57 H57 120.1 . .
C57 C58 C59 121.0(4) . .
C57 C58 H58 119.5 . .
C59 C58 H58 119.5 . .
C58 C59 C54 119.8(3) . .
C58 C59 H59 120.1 . .
C54 C59 H59 120.1 . .
C61 C60 C65 119.4(3) . .
C61 C60 P4 124.4(3) . .
C65 C60 P4 115.8(3) . .
C60 C61 C62 119.9(4) . .
C60 C61 H61 120.0 . .
C62 C61 H61 120.0 . .
C63 C62 C61 120.4(4) . .
C63 C62 H62 119.8 . .
C61 C62 H62 119.8 . .
C64 C63 C62 119.8(4) . .
C64 C63 H63 120.1 . .
C62 C63 H63 120.1 . .
C63 C64 C65 120.0(4) . .
C63 C64 H64 120.0 . .
C65 C64 H64 120.0 . .
C60 C65 C64 120.5(4) . .
C60 C65 H65 119.7 . .
C64 C65 H65 119.7 . .
C18 P1 C12 102.67(16) . .
C18 P1 C24 105.35(15) . .
C12 P1 C24 102.24(15) . .
C18 P1 Cu1 128.24(13) . .
C12 P1 Cu1 109.07(11) . .
C24 P1 Cu1 106.47(11) . .
C30 P2 C36 104.32(14) . .
C30 P2 C29 106.13(14) . .
C36 P2 C29 100.46(14) . .
C30 P2 Cu1 128.06(10) . .
C36 P2 Cu1 107.94(11) . .
C29 P2 Cu1 106.67(11) . .
C42 P3 C48 101.19(14) . .
C42 P3 C35 104.64(14) . .
C48 P3 C35 102.69(13) . .
C60 P4 C54 108.40(16) . .
C60 P4 C41 101.27(15) . .
C54 P4 C41 101.27(15) . .
C60 P4 Cu1 119.69(12) . .
C54 P4 Cu1 116.04(12) . .
C41 P4 Cu1 107.42(11) . .
C1 Cu1 P1 113.70(10) . .
C1 Cu1 P4 119.07(10) . .
P1 Cu1 P4 118.07(6) . .
C1 Cu1 P2 125.26(9) . .
P1 Cu1 P2 86.97(5) . .
P4 Cu1 P2 87.79(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2A 1.158(9) .
C1 C2 1.175(11) .
C1 Cu1 1.982(4) .
C2 C3 1.536(12) .
C3 C4 1.3900 .
C3 C8 1.3900 .
C4 C5 1.3900 .
C4 H4 0.9500 .
C5 C6 1.3900 .
C5 C5 1.770(12) 5_656
C5 H5 0.9500 .
C6 C7 1.3900 .
C6 H6 0.9500 .
C7 C8 1.3900 .
C7 H7 0.9500 .
C8 H8 0.9500 .
C2A C3A 1.416(9) .
C4A C6A 1.3900 .
C4A C8A 1.3900 .
C4A H4A 0.9500 .
C6A C5A 1.3900 .
C6A H6A 0.9500 .
C5A C3A 1.3900 .
C5A H5A 0.9500 .
C3A C7A 1.3900 .
C7A C8A 1.3900 .
C7A H7A 0.9500 .
C8A H8A 0.9500 .
C12 C17 1.389(5) .
C12 C13 1.404(5) .
C12 P1 1.835(3) .
C13 C14 1.388(5) .
C13 H13 0.9500 .
C14 C15 1.382(5) .
C14 H14 0.9500 .
C15 C16 1.386(5) .
C15 H15 0.9500 .
C16 C17 1.393(5) .
C16 H16 0.9500 .
C17 H17 0.9500 .
C18 C23 1.390(5) .
C18 C19 1.398(5) .
C18 P1 1.835(3) .
C19 C20 1.394(6) .
C19 H19 0.9500 .
C20 C21 1.374(8) .
C20 H20 0.9500 .
C21 C22 1.375(8) .
C21 H21 0.9500 .
C22 C23 1.405(6) .
C22 H22 0.9500 .
C23 H23 0.9500 .
C24 C25 1.400(4) .
C24 C29 1.411(4) .
C24 P1 1.841(3) .
C25 C26 1.390(5) .
C25 H25 0.9500 .
C26 C27 1.386(5) .
C26 H26 0.9500 .
C27 C28 1.384(4) .
C27 H27 0.9500 .
C28 C29 1.401(4) .
C28 H28 0.9500 .
C29 P2 1.843(3) .
C30 C31 1.397(4) .
C30 C35 1.420(4) .
C30 P2 1.834(3) .
C31 C32 1.387(4) .
C31 H31 0.9500 .
C32 C33 1.381(5) .
C32 H32 0.9500 .
C33 C34 1.394(4) .
C33 H33 0.9500 .
C34 C35 1.395(4) .
C34 H34 0.9500 .
C35 P3 1.848(3) .
C36 C37 1.396(4) .
C36 C41 1.408(4) .
C36 P2 1.841(3) .
C37 C38 1.379(5) .
C37 H37 0.9500 .
C38 C39 1.387(5) .
C38 H38 0.9500 .
C39 C40 1.384(5) .
C39 H39 0.9500 .
C40 C41 1.397(5) .
C40 H40 0.9500 .
C41 P4 1.849(3) .
C42 C43 1.390(5) .
C42 C47 1.401(5) .
C42 P3 1.836(3) .
C43 C44 1.389(5) .
C43 H43 0.9500 .
C44 C45 1.378(6) .
C44 H44 0.9500 .
C45 C46 1.381(6) .
C45 H45 0.9500 .
C46 C47 1.385(5) .
C46 H46 0.9500 .
C47 H47 0.9500 .
C48 C53 1.393(5) .
C48 C49 1.396(4) .
C48 P3 1.840(3) .
C49 C50 1.391(5) .
C49 H49 0.9500 .
C50 C51 1.382(5) .
C50 H50 0.9500 .
C51 C52 1.379(5) .
C51 H51 0.9500 .
C52 C53 1.396(5) .
C52 H52 0.9500 .
C53 H53 0.9500 .
C54 C55 1.391(5) .
C54 C59 1.395(5) .
C54 P4 1.839(3) .
C55 C56 1.395(5) .
C55 H55 0.9500 .
C56 C57 1.378(5) .
C56 H56 0.9500 .
C57 C58 1.369(6) .
C57 H57 0.9500 .
C58 C59 1.391(5) .
C58 H58 0.9500 .
C59 H59 0.9500 .
C60 C61 1.385(5) .
C60 C65 1.392(5) .
C60 P4 1.829(3) .
C61 C62 1.397(5) .
C61 H61 0.9500 .
C62 C63 1.386(7) .
C62 H62 0.9500 .
C63 C64 1.380(7) .
C63 H63 0.9500 .
C64 C65 1.392(5) .
C64 H64 0.9500 .
C65 H65 0.9500 .
P1 Cu1 2.2682(14) .
P2 Cu1 2.2818(14) .
P4 Cu1 2.2730(13) .
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
_geom_torsion_site_symmetry_4
C1 C2 C3 C4 65(6) . .
C1 C2 C3 C8 -120(5) . .
C8 C3 C4 C5 0.0 . .
C2 C3 C4 C5 175.0(8) . .
C3 C4 C5 C6 0.0 . .
C3 C4 C5 C5 -136.5(12) . 5_656
C4 C5 C6 C7 0.0 . .
C5 C5 C6 C7 145.5(9) 5_656 .
C5 C6 C7 C8 0.0 . .
C6 C7 C8 C3 0.0 . .
C4 C3 C8 C7 0.0 . .
C2 C3 C8 C7 -175.1(7) . .
C8A C4A C6A C5A 0.0 . .
C4A C6A C5A C3A 0.0 . .
C6A C5A C3A C7A 0.0 . .
C6A C5A C3A C2A -174.2(6) . .
C5A C3A C7A C8A 0.0 . .
C2A C3A C7A C8A 173.7(7) . .
C3A C7A C8A C4A 0.0 . .
C6A C4A C8A C7A 0.0 . .
C17 C12 C13 C14 -2.7(5) . .
P1 C12 C13 C14 179.7(3) . .
C12 C13 C14 C15 1.4(5) . .
C13 C14 C15 C16 1.1(5) . .
C14 C15 C16 C17 -2.5(5) . .
C13 C12 C17 C16 1.4(5) . .
P1 C12 C17 C16 178.8(3) . .
C15 C16 C17 C12 1.2(5) . .
C23 C18 C19 C20 -2.8(5) . .
P1 C18 C19 C20 177.0(3) . .
C18 C19 C20 C21 0.5(6) . .
C19 C20 C21 C22 1.8(7) . .
C20 C21 C22 C23 -1.7(7) . .
C19 C18 C23 C22 3.0(5) . .
P1 C18 C23 C22 -176.9(3) . .
C21 C22 C23 C18 -0.7(6) . .
C29 C24 C25 C26 1.8(5) . .
P1 C24 C25 C26 -176.9(3) . .
C24 C25 C26 C27 -0.2(5) . .
C25 C26 C27 C28 -1.5(5) . .
C26 C27 C28 C29 1.6(5) . .
C27 C28 C29 C24 0.1(5) . .
C27 C28 C29 P2 -173.5(2) . .
C25 C24 C29 C28 -1.7(4) . .
P1 C24 C29 C28 177.1(2) . .
C25 C24 C29 P2 172.1(2) . .
P1 C24 C29 P2 -9.0(3) . .
C35 C30 C31 C32 0.5(4) . .
P2 C30 C31 C32 -171.2(2) . .
C30 C31 C32 C33 -1.9(5) . .
C31 C32 C33 C34 1.7(5) . .
C32 C33 C34 C35 -0.2(5) . .
C33 C34 C35 C30 -1.1(5) . .
C33 C34 C35 P3 171.3(2) . .
C31 C30 C35 C34 1.0(4) . .
P2 C30 C35 C34 172.9(2) . .
C31 C30 C35 P3 -171.9(2) . .
P2 C30 C35 P3 0.1(3) . .
C41 C36 C37 C38 -0.9(4) . .
P2 C36 C37 C38 178.4(2) . .
C36 C37 C38 C39 -1.2(5) . .
C37 C38 C39 C40 1.6(5) . .
C38 C39 C40 C41 0.1(5) . .
C39 C40 C41 C36 -2.2(5) . .
C39 C40 C41 P4 174.6(2) . .
C37 C36 C41 C40 2.6(4) . .
P2 C36 C41 C40 -176.8(2) . .
C37 C36 C41 P4 -174.3(2) . .
P2 C36 C41 P4 6.4(3) . .
C47 C42 C43 C44 -0.2(5) . .
P3 C42 C43 C44 175.8(3) . .
C42 C43 C44 C45 0.7(5) . .
C43 C44 C45 C46 -0.3(5) . .
C44 C45 C46 C47 -0.5(6) . .
C45 C46 C47 C42 1.0(5) . .
C43 C42 C47 C46 -0.6(5) . .
P3 C42 C47 C46 -177.1(3) . .
C53 C48 C49 C50 -2.3(5) . .
P3 C48 C49 C50 -179.7(2) . .
C48 C49 C50 C51 1.5(5) . .
C49 C50 C51 C52 0.2(5) . .
C50 C51 C52 C53 -1.0(5) . .
C49 C48 C53 C52 1.5(5) . .
P3 C48 C53 C52 178.6(3) . .
C51 C52 C53 C48 0.1(5) . .
C59 C54 C55 C56 -0.9(5) . .
P4 C54 C55 C56 174.8(3) . .
C54 C55 C56 C57 0.7(5) . .
C55 C56 C57 C58 0.3(6) . .
C56 C57 C58 C59 -1.1(7) . .
C57 C58 C59 C54 0.9(6) . .
C55 C54 C59 C58 0.1(6) . .
P4 C54 C59 C58 -175.1(3) . .
C65 C60 C61 C62 -0.6(6) . .
P4 C60 C61 C62 -172.1(3) . .
C60 C61 C62 C63 1.4(6) . .
C61 C62 C63 C64 -0.6(7) . .
C62 C63 C64 C65 -0.9(7) . .
C61 C60 C65 C64 -0.9(6) . .
P4 C60 C65 C64 171.3(3) . .
C63 C64 C65 C60 1.7(6) . .
C23 C18 P1 C12 -34.4(3) . .
C19 C18 P1 C12 145.8(3) . .
C23 C18 P1 C24 72.3(3) . .
C19 C18 P1 C24 -107.6(3) . .
C23 C18 P1 Cu1 -161.5(2) . .
C19 C18 P1 Cu1 18.6(3) . .
C17 C12 P1 C18 107.0(3) . .
C13 C12 P1 C18 -75.6(3) . .
C17 C12 P1 C24 -2.1(3) . .
C13 C12 P1 C24 175.4(2) . .
C17 C12 P1 Cu1 -114.5(3) . .
C13 C12 P1 Cu1 62.9(3) . .
C25 C24 P1 C18 -21.9(3) . .
C29 C24 P1 C18 159.4(2) . .
C25 C24 P1 C12 85.1(3) . .
C29 C24 P1 C12 -93.6(3) . .
C25 C24 P1 Cu1 -160.5(2) . .
C29 C24 P1 Cu1 20.7(3) . .
C31 C30 P2 C36 -128.3(3) . .
C35 C30 P2 C36 59.9(3) . .
C31 C30 P2 C29 -22.7(3) . .
C35 C30 P2 C29 165.5(2) . .
C31 C30 P2 Cu1 104.6(2) . .
C35 C30 P2 Cu1 -67.2(3) . .
C37 C36 P2 C30 34.9(3) . .
C41 C36 P2 C30 -145.7(2) . .
C37 C36 P2 C29 -74.8(3) . .
C41 C36 P2 C29 104.5(2) . .
C37 C36 P2 Cu1 173.7(2) . .
C41 C36 P2 Cu1 -7.0(2) . .
C28 C29 P2 C30 -54.2(3) . .
C24 C29 P2 C30 132.1(2) . .
C28 C29 P2 C36 54.1(3) . .
C24 C29 P2 C36 -119.5(2) . .
C28 C29 P2 Cu1 166.6(2) . .
C24 C29 P2 Cu1 -7.0(3) . .
C43 C42 P3 C48 99.4(3) . .
C47 C42 P3 C48 -84.4(3) . .
C43 C42 P3 C35 -7.0(3) . .
C47 C42 P3 C35 169.2(2) . .
C53 C48 P3 C42 -22.9(3) . .
C49 C48 P3 C42 154.3(2) . .
C53 C48 P3 C35 85.0(3) . .
C49 C48 P3 C35 -97.8(3) . .
C34 C35 P3 C42 76.8(3) . .
C30 C35 P3 C42 -110.7(2) . .
C34 C35 P3 C48 -28.5(3) . .
C30 C35 P3 C48 144.0(2) . .
C61 C60 P4 C54 -23.4(4) . .
C65 C60 P4 C54 164.8(3) . .
C61 C60 P4 C41 -129.5(3) . .
C65 C60 P4 C41 58.7(3) . .
C61 C60 P4 Cu1 112.8(3) . .
C65 C60 P4 Cu1 -59.0(3) . .
C55 C54 P4 C60 148.3(3) . .
C59 C54 P4 C60 -36.3(4) . .
C55 C54 P4 C41 -105.6(3) . .
C59 C54 P4 C41 69.7(3) . .
C55 C54 P4 Cu1 10.3(3) . .
C59 C54 P4 Cu1 -174.4(3) . .
C40 C41 P4 C60 54.4(3) . .
C36 C41 P4 C60 -128.9(2) . .
C40 C41 P4 C54 -57.2(3) . .
C36 C41 P4 C54 119.6(2) . .
C40 C41 P4 Cu1 -179.3(2) . .
C36 C41 P4 Cu1 -2.6(3) . .
