#------------------------------------------------------------------------------
#$Date: 2019-11-22 23:56:52 +0200 (Fri, 22 Nov 2019) $
#$Revision: 231607 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/60/4346075.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_4346075
loop_
_publ_author_name
'Krytchankou, Ilya S.'
'Koshevoy, Igor O.'
'Gurzhiy, Vladislav V.'
'Pomogaev, Vladimir A.'
'Tunik, Sergey P.'
_publ_section_title
;
 Luminescence Solvato- and Vapochromism of Alkynyl-Phosphine Copper
 Clusters.
;
_journal_issue                   17
_journal_name_full               'Inorganic chemistry'
_journal_page_first              8288
_journal_page_last               8297
_journal_paper_doi               10.1021/acs.inorgchem.5b00239
_journal_volume                  54
_journal_year                    2015
_chemical_formula_moiety         'C110 H88 Cu6 N2 P6, 2(F6 P), 2(C2 H3 N)'
_chemical_formula_sum            'C114 H94 Cu6 F12 N4 P8'
_chemical_formula_weight         2376.93
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/6
_cell_angle_alpha                90
_cell_angle_beta                 97.2910(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   14.2002(9)
_cell_length_b                   16.4108(11)
_cell_length_c                   23.8156(15)
_cell_measurement_reflns_used    9011
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      34.96
_cell_measurement_theta_min      2.44
_cell_volume                     5505.0(6)
_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-2014/6 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 16
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_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_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0238
_diffrn_reflns_av_unetI/netI     0.0154
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            98113
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.999
_diffrn_reflns_theta_min         1.724
_exptl_absorpt_coefficient_mu    1.323
_exptl_absorpt_correction_T_max  0.877
_exptl_absorpt_correction_T_min  0.858
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.434
_exptl_crystal_description       block
_exptl_crystal_F_000             2416
_exptl_crystal_size_max          0.119
_exptl_crystal_size_mid          0.108
_exptl_crystal_size_min          0.102
_refine_diff_density_max         2.021
_refine_diff_density_min         -1.021
_refine_diff_density_rms         0.127
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     688
_refine_ls_number_reflns         14635
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0540
_refine_ls_R_factor_gt           0.0456
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0821P)²+11.7879P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1341
_refine_ls_wR_factor_ref         0.1425
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12659
_reflns_number_total             14635
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ic5b00239_si_003.cif
_cod_data_source_block           3c
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4346075
_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   0.858
_shelx_estimated_absorpt_t_max   0.877
_shelxl_version_number           2014/6
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 0.71785(16) 0.47172(14) 0.13125(10) 0.0137(4) Uani 1 1 d . . . . .
H1 H 0.7581 0.4720 0.1689 0.016 Uiso 1 1 calc R U . . .
C2 C 0.45117(17) 0.40766(15) 0.02269(11) 0.0167(4) Uani 1 1 d . . . . .
C3 C 0.60247(17) 0.64400(15) -0.03847(11) 0.0170(4) Uani 1 1 d . . . . .
C4 C 0.65641(18) 0.70969(17) -0.05908(12) 0.0220(5) Uani 1 1 d . . . . .
C5 C 0.6553(3) 0.7870(2) -0.03470(15) 0.0349(7) Uani 1 1 d . . . . .
H5 H 0.6207 0.7960 -0.0036 0.042 Uiso 1 1 calc R U . . .
C6 C 0.7048(3) 0.8510(2) -0.0558(2) 0.0490(10) Uani 1 1 d . . . . .
H6 H 0.7029 0.9036 -0.0394 0.059 Uiso 1 1 calc R U . . .
C7 C 0.7559(3) 0.8390(3) -0.09987(19) 0.0495(11) Uani 1 1 d . . . . .
H7 H 0.7892 0.8831 -0.1140 0.059 Uiso 1 1 calc R U . . .
C8 C 0.7592(2) 0.7622(3) -0.12412(17) 0.0461(10) Uani 1 1 d . . . . .
H8 H 0.7952 0.7539 -0.1546 0.055 Uiso 1 1 calc R U . . .
C9 C 0.7098(2) 0.6972(2) -0.10376(14) 0.0315(7) Uani 1 1 d . . . . .
H9 H 0.7124 0.6447 -0.1202 0.038 Uiso 1 1 calc R U . . .
C10 C 0.63418(17) 0.41901(15) -0.05449(11) 0.0166(4) Uani 1 1 d . . . . .
C11 C 0.68052(17) 0.42242(15) -0.09423(10) 0.0159(4) Uani 1 1 d . . . . .
C12 C 0.72977(18) 0.42458(15) -0.14347(10) 0.0171(4) Uani 1 1 d . . . . .
C13 C 0.80432(19) 0.47921(17) -0.14770(12) 0.0214(5) Uani 1 1 d . . . . .
H13 H 0.8253 0.5147 -0.1171 0.026 Uiso 1 1 calc R U . . .
C14 C 0.8475(2) 0.4813(2) -0.19693(13) 0.0278(6) Uani 1 1 d . . . . .
H14 H 0.8976 0.5187 -0.2000 0.033 Uiso 1 1 calc R U . . .
C15 C 0.8183(2) 0.4293(2) -0.24158(13) 0.0327(7) Uani 1 1 d . . . . .
H15 H 0.8489 0.4308 -0.2748 0.039 Uiso 1 1 calc R U . . .
C16 C 0.7443(3) 0.3750(2) -0.23782(14) 0.0363(7) Uani 1 1 d . . . . .
H16 H 0.7240 0.3395 -0.2685 0.044 Uiso 1 1 calc R U . . .
C17 C 0.7000(2) 0.37280(19) -0.18895(13) 0.0286(6) Uani 1 1 d . . . . .
H17 H 0.6491 0.3359 -0.1865 0.034 Uiso 1 1 calc R U . . .
C18 C 0.61676(17) 0.32438(15) 0.16259(11) 0.0168(4) Uani 1 1 d . . . . .
C19 C 0.54531(18) 0.26796(16) 0.14480(11) 0.0195(5) Uani 1 1 d . . . . .
H19 H 0.5309 0.2557 0.1057 0.023 Uiso 1 1 calc R U . . .
C20 C 0.4950(2) 0.22942(18) 0.18393(13) 0.0254(6) Uani 1 1 d . . . . .
H20 H 0.4471 0.1907 0.1715 0.030 Uiso 1 1 calc R U . . .
C21 C 0.5154(2) 0.24796(18) 0.24099(13) 0.0260(6) Uani 1 1 d . . . . .
H21 H 0.4805 0.2228 0.2677 0.031 Uiso 1 1 calc R U . . .
C22 C 0.5869(2) 0.30332(17) 0.25902(12) 0.0234(5) Uani 1 1 d . . . . .
H22 H 0.6007 0.3155 0.2982 0.028 Uiso 1 1 calc R U . . .
C23 C 0.63841(18) 0.34100(16) 0.22058(11) 0.0192(5) Uani 1 1 d . . . . .
H23 H 0.6881 0.3779 0.2335 0.023 Uiso 1 1 calc R U . . .
C24 C 0.78477(18) 0.30004(15) 0.11642(12) 0.0196(5) Uani 1 1 d . . . . .
C25 C 0.8094(2) 0.26031(17) 0.06846(14) 0.0263(6) Uani 1 1 d . . . . .
H25 H 0.7744 0.2708 0.0325 0.032 Uiso 1 1 calc R U . . .
C26 C 0.8846(2) 0.2057(2) 0.07305(18) 0.0385(8) Uani 1 1 d . . . . .
H26 H 0.9014 0.1793 0.0402 0.046 Uiso 1 1 calc R U . . .
C27 C 0.9350(2) 0.1897(2) 0.1252(2) 0.0446(9) Uani 1 1 d . . . . .
H27 H 0.9860 0.1519 0.1284 0.054 Uiso 1 1 calc R U . . .
C28 C 0.9112(2) 0.2287(2) 0.17288(17) 0.0418(9) Uani 1 1 d . . . . .
H28 H 0.9466 0.2178 0.2087 0.050 Uiso 1 1 calc R U . . .
C29 C 0.8357(2) 0.2840(2) 0.16916(13) 0.0292(6) Uani 1 1 d . . . . .
H29 H 0.8194 0.3103 0.2021 0.035 Uiso 1 1 calc R U . . .
C30 C 0.84254(17) 0.60896(15) 0.09760(10) 0.0151(4) Uani 1 1 d . . . . .
C31 C 0.81574(19) 0.67968(16) 0.06775(11) 0.0192(5) Uani 1 1 d . . . . .
H31 H 0.7638 0.6783 0.0384 0.023 Uiso 1 1 calc R U . . .
C32 C 0.8639(2) 0.75256(18) 0.08019(13) 0.0271(6) Uani 1 1 d . . . . .
H32 H 0.8448 0.8005 0.0594 0.033 Uiso 1 1 calc R U . . .
C33 C 0.9400(2) 0.75522(19) 0.12303(14) 0.0294(6) Uani 1 1 d . . . . .
H33 H 0.9733 0.8048 0.1316 0.035 Uiso 1 1 calc R U . . .
C34 C 0.9671(2) 0.68486(19) 0.15323(13) 0.0263(6) Uani 1 1 d . . . . .
H34 H 1.0191 0.6866 0.1825 0.032 Uiso 1 1 calc R U . . .
C35 C 0.91883(18) 0.61187(17) 0.14105(11) 0.0206(5) Uani 1 1 d . . . . .
H35 H 0.9376 0.5642 0.1622 0.025 Uiso 1 1 calc R U . . .
C36 C 0.88068(16) 0.44911(15) 0.06345(10) 0.0145(4) Uani 1 1 d . . . . .
C37 C 0.89441(18) 0.43139(16) 0.00749(11) 0.0182(5) Uani 1 1 d . . . . .
H37 H 0.8501 0.4505 -0.0229 0.022 Uiso 1 1 calc R U . . .
C38 C 0.9727(2) 0.38590(17) -0.00394(12) 0.0227(5) Uani 1 1 d . . . . .
H38 H 0.9816 0.3743 -0.0420 0.027 Uiso 1 1 calc R U . . .
C39 C 1.03719(19) 0.35776(18) 0.04003(13) 0.0240(5) Uani 1 1 d . . . . .
H39 H 1.0906 0.3268 0.0322 0.029 Uiso 1 1 calc R U . . .
C40 C 1.02415(18) 0.37458(17) 0.09557(12) 0.0212(5) Uani 1 1 d . . . . .
H40 H 1.0685 0.3546 0.1257 0.025 Uiso 1 1 calc R U . . .
C41 C 0.94658(17) 0.42050(16) 0.10762(11) 0.0172(4) Uani 1 1 d . . . . .
H41 H 0.9385 0.4323 0.1458 0.021 Uiso 1 1 calc R U . . .
C42 C 0.54952(17) 0.50732(15) 0.19376(10) 0.0162(4) Uani 1 1 d . . . . .
C43 C 0.46393(18) 0.46420(17) 0.18488(12) 0.0214(5) Uani 1 1 d . . . . .
H43 H 0.4389 0.4479 0.1477 0.026 Uiso 1 1 calc R U . . .
C44 C 0.4152(2) 0.44502(19) 0.23045(13) 0.0268(6) Uani 1 1 d . . . . .
H44 H 0.3573 0.4155 0.2242 0.032 Uiso 1 1 calc R U . . .
C45 C 0.4511(2) 0.46894(19) 0.28461(13) 0.0294(6) Uani 1 1 d . . . . .
H45 H 0.4175 0.4564 0.3155 0.035 Uiso 1 1 calc R U . . .
C46 C 0.5367(3) 0.51146(18) 0.29391(12) 0.0289(6) Uani 1 1 d . . . . .
H46 H 0.5617 0.5272 0.3312 0.035 Uiso 1 1 calc R U . . .
C47 C 0.5856(2) 0.53085(16) 0.24872(11) 0.0224(5) Uani 1 1 d . . . . .
H47 H 0.6436 0.5602 0.2552 0.027 Uiso 1 1 calc R U . . .
C48 C 0.64717(17) 0.63745(15) 0.14916(10) 0.0158(4) Uani 1 1 d . . . . .
C49 C 0.59637(19) 0.70196(16) 0.12141(11) 0.0204(5) Uani 1 1 d . . . . .
H49 H 0.5442 0.6909 0.0934 0.024 Uiso 1 1 calc R U . . .
C50 C 0.6219(2) 0.78205(18) 0.13465(13) 0.0276(6) Uani 1 1 d . . . . .
H50 H 0.5872 0.8256 0.1156 0.033 Uiso 1 1 calc R U . . .
C51 C 0.6980(2) 0.79846(18) 0.17567(14) 0.0292(6) Uani 1 1 d . . . . .
H51 H 0.7155 0.8533 0.1846 0.035 Uiso 1 1 calc R U . . .
C52 C 0.7485(2) 0.73516(18) 0.20349(12) 0.0251(6) Uani 1 1 d . . . . .
H52 H 0.8005 0.7467 0.2316 0.030 Uiso 1 1 calc R U . . .
C53 C 0.72358(18) 0.65498(16) 0.19066(11) 0.0189(5) Uani 1 1 d . . . . .
H53 H 0.7584 0.6118 0.2101 0.023 Uiso 1 1 calc R U . . .
C54 C 0.5916(13) 0.1814(10) -0.0256(5) 0.043(4) Uani 0.48(2) 1 d . . P A 1
C55 C 0.6049(15) 0.1000(7) -0.0485(7) 0.084(5) Uani 0.48(2) 1 d . U P A 1
H55A H 0.5944 0.0589 -0.0201 0.127 Uiso 0.48(2) 1 calc R U P A 1
H55B H 0.6697 0.0950 -0.0581 0.127 Uiso 0.48(2) 1 calc R U P A 1
H55C H 0.5595 0.0917 -0.0826 0.127 Uiso 0.48(2) 1 calc R U P A 1
C154 C 0.5662(9) 0.1822(8) -0.0099(9) 0.049(4) Uani 0.52(2) 1 d . . P A 2
C155 C 0.5476(10) 0.0935(6) -0.0226(8) 0.082(5) Uani 0.52(2) 1 d . U P A 2
H15A H 0.5895 0.0746 -0.0496 0.123 Uiso 0.52(2) 1 calc R U P A 2
H15B H 0.4813 0.0863 -0.0391 0.123 Uiso 0.52(2) 1 calc R U P A 2
H15C H 0.5597 0.0619 0.0124 0.123 Uiso 0.52(2) 1 calc R U P A 2
C56 C 0.2091(5) 0.6367(3) 0.5648(3) 0.0431(12) Uani 0.584(6) 1 d D . P B 3
C57 C 0.1983(5) 0.7163(4) 0.5944(3) 0.0431(12) Uani 0.584(6) 1 d D . P B 3
H57A H 0.2432 0.7561 0.5824 0.065 Uiso 0.584(6) 1 calc R U P B 3
H57B H 0.2113 0.7082 0.6354 0.065 Uiso 0.584(6) 1 calc R U P B 3
H57C H 0.1334 0.7365 0.5847 0.065 Uiso 0.584(6) 1 calc R U P B 3
N2 N 0.2276(7) 0.5798(5) 0.5387(4) 0.081(3) Uani 0.584(6) 1 d D . P B 3
C58 C 0.7280(6) 0.9746(6) 0.0869(5) 0.056(2) Uani 0.416(6) 1 d D U P B 5
C59 C 0.8374(6) 0.9799(6) 0.0961(5) 0.056(2) Uani 0.416(6) 1 d D U P B 5
H59A H 0.8618 0.9777 0.0595 0.085 Uiso 0.416(6) 1 calc R U P B 5
H59B H 0.8631 0.9341 0.1196 0.085 Uiso 0.416(6) 1 calc R U P B 5
H59C H 0.8568 1.0312 0.1152 0.085 Uiso 0.416(6) 1 calc R U P B 5
N3 N 0.6478(6) 0.9770(6) 0.0803(3) 0.053(2) Uani 0.416(6) 1 d D . P B 5
N1 N 0.58023(18) 0.24696(15) -0.00600(11) 0.0278(5) Uani 1 1 d . . . . .
P1 P 0.68014(4) 0.36647(4) 0.10729(3) 0.01343(12) Uani 1 1 d . . . . .
P2 P 0.78118(4) 0.51527(4) 0.07312(3) 0.01243(12) Uani 1 1 d . . . . .
P3 P 0.60555(4) 0.53458(4) 0.13105(3) 0.01253(12) Uani 1 1 d . . . . .
Cu1 Cu 0.60005(2) 0.36881(2) 0.01802(2) 0.01563(8) Uani 1 1 d . . . . .
Cu2 Cu 0.66722(2) 0.51739(2) 0.00039(2) 0.01420(8) Uani 1 1 d . . . . .
Cu3 Cu 0.50525(2) 0.52859(2) 0.04918(2) 0.01397(8) Uani 1 1 d . . . . .
P4 P 0.09251(7) 0.52197(6) 0.69664(3) 0.0346(2) Uani 1 1 d . . . . .
F1 F 0.0846(5) 0.4278(2) 0.7054(2) 0.164(3) Uani 1 1 d . . . . .
F2 F 0.2029(3) 0.5186(3) 0.6946(3) 0.161(3) Uani 1 1 d . . . . .
F3 F -0.0138(3) 0.5286(4) 0.6962(3) 0.158(3) Uani 1 1 d . . . . .
F4 F 0.1174(4) 0.5320(2) 0.76210(12) 0.1099(17) Uani 1 1 d . . . . .
F5 F 0.1019(3) 0.61564(19) 0.68817(15) 0.0818(10) Uani 1 1 d . . . . .
F6 F 0.0775(4) 0.5065(3) 0.63097(14) 0.1219(18) 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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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
P1 C1 P2 105.68(12) . .
P1 C1 P3 106.99(12) . .
P2 C1 P3 105.72(11) . .
P1 C1 H1 112.6 . .
P2 C1 H1 112.6 . .
P3 C1 H1 112.6 . .
C3 C2 Cu2 88.71(17) 3_665 3_665
C3 C2 Cu3 145.7(2) 3_665 3_665
Cu2 C2 Cu3 79.01(8) 3_665 3_665
C3 C2 Cu3 138.1(2) 3_665 .
Cu2 C2 Cu3 77.56(8) 3_665 .
Cu3 C2 Cu3 70.42(8) 3_665 .
C3 C2 Cu1 116.56(19) 3_665 .
Cu2 C2 Cu1 152.81(13) 3_665 .
Cu3 C2 Cu1 74.32(8) 3_665 .
Cu3 C2 Cu1 88.48(9) . .
C2 C3 C4 173.8(3) 3_665 .
C2 C3 Cu2 60.60(15) 3_665 .
C4 C3 Cu2 125.55(18) . .
C5 C4 C9 119.0(3) . .
C5 C4 C3 120.2(3) . .
C9 C4 C3 120.8(3) . .
C6 C5 C4 120.1(4) . .
C6 C5 H5 119.9 . .
C4 C5 H5 119.9 . .
C7 C6 C5 120.7(4) . .
C7 C6 H6 119.6 . .
C5 C6 H6 119.6 . .
C6 C7 C8 120.1(3) . .
C6 C7 H7 120.0 . .
C8 C7 H7 120.0 . .
C7 C8 C9 120.2(4) . .
C7 C8 H8 119.9 . .
C9 C8 H8 119.9 . .
C4 C9 C8 119.8(4) . .
C4 C9 H9 120.1 . .
C8 C9 H9 120.1 . .
C11 C10 Cu1 152.9(2) . .
C11 C10 Cu2 110.41(19) . .
Cu1 C10 Cu2 80.81(9) . .
C11 C10 Cu3 127.6(2) . 3_665
Cu1 C10 Cu3 78.08(9) . 3_665
Cu2 C10 Cu3 78.02(8) . 3_665
C10 C11 C12 176.3(3) . .
C17 C12 C13 119.4(2) . .
C17 C12 C11 119.0(2) . .
C13 C12 C11 121.6(2) . .
C14 C13 C12 119.6(3) . .
C14 C13 H13 120.2 . .
C12 C13 H13 120.2 . .
C15 C14 C13 120.7(3) . .
C15 C14 H14 119.6 . .
C13 C14 H14 119.6 . .
C14 C15 C16 120.1(3) . .
C14 C15 H15 120.0 . .
C16 C15 H15 120.0 . .
C15 C16 C17 119.8(3) . .
C15 C16 H16 120.1 . .
C17 C16 H16 120.1 . .
C16 C17 C12 120.4(3) . .
C16 C17 H17 119.8 . .
C12 C17 H17 119.8 . .
C19 C18 C23 119.1(2) . .
C19 C18 P1 115.95(19) . .
C23 C18 P1 124.8(2) . .
C20 C19 C18 120.7(3) . .
C20 C19 H19 119.6 . .
C18 C19 H19 119.6 . .
C21 C20 C19 119.6(3) . .
C21 C20 H20 120.2 . .
C19 C20 H20 120.2 . .
C20 C21 C22 120.0(3) . .
C20 C21 H21 120.0 . .
C22 C21 H21 120.0 . .
C23 C22 C21 120.9(3) . .
C23 C22 H22 119.6 . .
C21 C22 H22 119.6 . .
C22 C23 C18 119.7(3) . .
C22 C23 H23 120.2 . .
C18 C23 H23 120.2 . .
C29 C24 C25 119.6(3) . .
C29 C24 P1 122.6(2) . .
C25 C24 P1 117.6(2) . .
C26 C25 C24 120.5(3) . .
C26 C25 H25 119.8 . .
C24 C25 H25 119.8 . .
C27 C26 C25 120.0(3) . .
C27 C26 H26 120.0 . .
C25 C26 H26 120.0 . .
C26 C27 C28 120.0(3) . .
C26 C27 H27 120.0 . .
C28 C27 H27 120.0 . .
C27 C28 C29 120.9(3) . .
C27 C28 H28 119.5 . .
C29 C28 H28 119.5 . .
C24 C29 C28 119.0(3) . .
C24 C29 H29 120.5 . .
C28 C29 H29 120.5 . .
C31 C30 C35 119.1(2) . .
C31 C30 P2 116.85(18) . .
C35 C30 P2 123.9(2) . .
C30 C31 C32 120.9(2) . .
C30 C31 H31 119.5 . .
C32 C31 H31 119.5 . .
C33 C32 C31 119.9(3) . .
C33 C32 H32 120.0 . .
C31 C32 H32 120.0 . .
C34 C33 C32 119.5(3) . .
C34 C33 H33 120.2 . .
C32 C33 H33 120.2 . .
C33 C34 C35 120.7(3) . .
C33 C34 H34 119.6 . .
C35 C34 H34 119.6 . .
C34 C35 C30 119.8(3) . .
C34 C35 H35 120.1 . .
C30 C35 H35 120.1 . .
C41 C36 C37 119.0(2) . .
C41 C36 P2 124.18(19) . .
C37 C36 P2 116.61(18) . .
C38 C37 C36 120.5(2) . .
C38 C37 H37 119.8 . .
C36 C37 H37 119.8 . .
C39 C38 C37 120.0(2) . .
C39 C38 H38 120.0 . .
C37 C38 H38 120.0 . .
C38 C39 C40 120.1(2) . .
C38 C39 H39 120.0 . .
C40 C39 H39 120.0 . .
C39 C40 C41 120.6(2) . .
C39 C40 H40 119.7 . .
C41 C40 H40 119.7 . .
C40 C41 C36 119.8(2) . .
C40 C41 H41 120.1 . .
C36 C41 H41 120.1 . .
C47 C42 C43 119.3(2) . .
C47 C42 P3 123.4(2) . .
C43 C42 P3 117.3(2) . .
C44 C43 C42 120.2(3) . .
C44 C43 H43 119.9 . .
C42 C43 H43 119.9 . .
C45 C44 C43 120.1(3) . .
C45 C44 H44 120.0 . .
C43 C44 H44 120.0 . .
C44 C45 C46 120.1(3) . .
C44 C45 H45 120.0 . .
C46 C45 H45 120.0 . .
C47 C46 C45 120.2(3) . .
C47 C46 H46 119.9 . .
C45 C46 H46 119.9 . .
C46 C47 C42 120.2(3) . .
C46 C47 H47 119.9 . .
C42 C47 H47 119.9 . .
C49 C48 C53 119.0(2) . .
C49 C48 P3 117.19(19) . .
C53 C48 P3 123.8(2) . .
C50 C49 C48 120.3(3) . .
C50 C49 H49 119.8 . .
C48 C49 H49 119.8 . .
C51 C50 C49 120.0(3) . .
C51 C50 H50 120.0 . .
C49 C50 H50 120.0 . .
C52 C51 C50 120.1(3) . .
C52 C51 H51 120.0 . .
C50 C51 H51 120.0 . .
C51 C52 C53 120.4(3) . .
C51 C52 H52 119.8 . .
C53 C52 H52 119.8 . .
C52 C53 C48 120.2(3) . .
C52 C53 H53 119.9 . .
C48 C53 H53 119.9 . .
N1 C54 C55 178.7(15) . .
C54 C55 H55A 109.5 . .
C54 C55 H55B 109.5 . .
H55A C55 H55B 109.5 . .
C54 C55 H55C 109.5 . .
H55A C55 H55C 109.5 . .
H55B C55 H55C 109.5 . .
N1 C154 C155 173.2(18) . .
C154 C155 H15A 109.5 . .
C154 C155 H15B 109.5 . .
H15A C155 H15B 109.5 . .
C154 C155 H15C 109.5 . .
H15A C155 H15C 109.5 . .
H15B C155 H15C 109.5 . .
N2 C56 C57 170.8(8) . .
C56 C57 H57A 109.5 . .
C56 C57 H57B 109.5 . .
H57A C57 H57B 109.5 . .
C56 C57 H57C 109.5 . .
H57A C57 H57C 109.5 . .
H57B C57 H57C 109.5 . .
N3 C58 C59 174.7(11) . .
C58 C59 H59A 109.5 . .
C58 C59 H59B 109.5 . .
H59A C59 H59B 109.5 . .
C58 C59 H59C 109.5 . .
H59A C59 H59C 109.5 . .
H59B C59 H59C 109.5 . .
C154 N1 Cu1 168.4(11) . .
C54 N1 Cu1 162.0(10) . .
C18 P1 C24 98.97(11) . .
C18 P1 C1 106.10(11) . .
C24 P1 C1 108.40(11) . .
C18 P1 Cu1 116.52(8) . .
C24 P1 Cu1 114.92(9) . .
C1 P1 Cu1 110.94(8) . .
C36 P2 C30 101.31(11) . .
C36 P2 C1 108.50(11) . .
C30 P2 C1 109.74(11) . .
C36 P2 Cu2 114.35(8) . .
C30 P2 Cu2 120.53(8) . .
C1 P2 Cu2 102.18(8) . .
C48 P3 C42 101.21(11) . .
C48 P3 C1 104.81(11) . .
C42 P3 C1 108.44(11) . .
C48 P3 Cu3 113.17(8) . .
C42 P3 Cu3 113.56(9) . .
C1 P3 Cu3 114.50(8) . .
C10 Cu1 N1 101.20(10) . .
C10 Cu1 C2 104.93(9) . .
N1 Cu1 C2 101.08(10) . .
C10 Cu1 P1 131.01(7) . .
N1 Cu1 P1 105.84(7) . .
C2 Cu1 P1 108.84(7) . .
C10 Cu1 Cu3 53.48(7) . 3_665
N1 Cu1 Cu3 113.37(7) . 3_665
C2 Cu1 Cu3 51.77(6) . 3_665
P1 Cu1 Cu3 138.59(2) . 3_665
C10 Cu1 Cu2 50.67(7) . .
N1 Cu1 Cu2 150.37(8) . .
C2 Cu1 Cu2 96.13(7) . .
P1 Cu1 Cu2 90.926(19) . .
Cu3 Cu1 Cu2 60.691(11) 3_665 .
C10 Cu2 C2 100.37(10) . 3_665
C10 Cu2 P2 124.04(7) . .
C2 Cu2 P2 134.04(7) 3_665 .
C10 Cu2 C3 112.41(9) . .
C2 Cu2 C3 30.69(9) 3_665 .
P2 Cu2 C3 121.28(6) . .
C10 Cu2 Cu1 48.52(7) . .
C2 Cu2 Cu1 106.62(7) 3_665 .
P2 Cu2 Cu1 95.897(19) . .
C3 Cu2 Cu1 136.16(6) . .
C10 Cu2 Cu3 52.39(7) . 3_665
C2 Cu2 Cu3 52.76(7) 3_665 3_665
P2 Cu2 Cu3 150.83(2) . 3_665
C3 Cu2 Cu3 77.96(6) . 3_665
Cu1 Cu2 Cu3 59.279(11) . 3_665
C10 Cu2 Cu3 100.65(7) . .
C2 Cu2 Cu3 51.52(7) 3_665 .
P2 Cu2 Cu3 103.95(2) . .
C3 Cu2 Cu3 78.64(6) . .
Cu1 Cu2 Cu3 69.833(12) . .
Cu3 Cu2 Cu3 55.408(13) 3_665 .
C2 Cu3 C10 102.04(9) 3_665 3_665
C2 Cu3 C2 109.58(8) 3_665 .
C10 Cu3 C2 94.96(9) 3_665 .
C2 Cu3 P3 116.63(7) 3_665 .
C10 Cu3 P3 114.20(7) 3_665 .
C2 Cu3 P3 116.49(7) . .
C2 Cu3 Cu3 55.34(7) 3_665 3_665
C10 Cu3 Cu3 104.78(7) 3_665 3_665
C2 Cu3 Cu3 54.25(7) . 3_665
P3 Cu3 Cu3 140.85(2) . 3_665
C2 Cu3 Cu1 53.90(6) 3_665 3_665
C10 Cu3 Cu1 48.44(7) 3_665 3_665
C2 Cu3 Cu1 104.55(6) . 3_665
P3 Cu3 Cu1 137.47(2) . 3_665
Cu3 Cu3 Cu1 73.250(15) 3_665 3_665
C2 Cu3 Cu2 97.15(7) 3_665 3_665
C10 Cu3 Cu2 49.60(7) 3_665 3_665
C2 Cu3 Cu2 49.68(6) . 3_665
P3 Cu3 Cu2 145.91(2) . 3_665
Cu3 Cu3 Cu2 62.764(13) 3_665 3_665
Cu1 Cu3 Cu2 60.032(12) 3_665 3_665
C2 Cu3 Cu2 49.46(6) 3_665 .
C10 Cu3 Cu2 151.50(7) 3_665 .
C2 Cu3 Cu2 95.77(7) . .
P3 Cu3 Cu2 84.085(19) . .
Cu3 Cu3 Cu2 61.827(13) 3_665 .
Cu1 Cu3 Cu2 103.205(14) 3_665 .
Cu2 Cu3 Cu2 124.591(13) 3_665 .
F3 P4 F5 91.7(3) . .
F3 P4 F4 95.7(3) . .
F5 P4 F4 90.72(19) . .
F3 P4 F1 89.1(4) . .
F5 P4 F1 179.2(3) . .
F4 P4 F1 89.0(2) . .
F3 P4 F6 89.7(3) . .
F5 P4 F6 91.9(2) . .
F4 P4 F6 173.9(3) . .
F1 P4 F6 88.3(3) . .
F3 P4 F2 177.0(4) . .
F5 P4 F2 85.9(3) . .
F4 P4 F2 86.2(3) . .
F1 P4 F2 93.4(4) . .
F6 P4 F2 88.5(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 P1 1.876(2) .
C1 P2 1.885(2) .
C1 P3 1.899(2) .
C1 H1 1.0000 .
C2 C3 1.230(4) 3_665
C2 Cu2 2.099(2) 3_665
C2 Cu3 2.162(2) 3_665
C2 Cu3 2.192(3) .
C2 Cu1 2.224(2) .
C3 C2 1.230(4) 3_665
C3 C4 1.444(3) .
C3 Cu2 2.409(3) .
C4 C5 1.397(4) .
C4 C9 1.397(4) .
C5 C6 1.393(5) .
C5 H5 0.9500 .
C6 C7 1.364(7) .
C6 H6 0.9500 .
C7 C8 1.389(7) .
C7 H7 0.9500 .
C8 C9 1.397(5) .
C8 H8 0.9500 .
C9 H9 0.9500 .
C10 C11 1.221(4) .
C10 Cu1 2.027(3) .
C10 Cu2 2.093(2) .
C10 Cu3 2.177(2) 3_665
C11 C12 1.440(3) .
C12 C17 1.399(4) .
C12 C13 1.401(4) .
C13 C14 1.391(4) .
C13 H13 0.9500 .
C14 C15 1.385(5) .
C14 H14 0.9500 .
C15 C16 1.389(5) .
C15 H15 0.9500 .
C16 C17 1.392(4) .
C16 H16 0.9500 .
C17 H17 0.9500 .
C18 C19 1.399(4) .
C18 C23 1.403(4) .
C18 P1 1.823(3) .
C19 C20 1.396(4) .
C19 H19 0.9500 .
C20 C21 1.387(4) .
C20 H20 0.9500 .
C21 C22 1.389(4) .
C21 H21 0.9500 .
C22 C23 1.388(4) .
C22 H22 0.9500 .
C23 H23 0.9500 .
C24 C29 1.392(4) .
C24 C25 1.398(4) .
C24 P1 1.833(3) .
C25 C26 1.388(4) .
C25 H25 0.9500 .
C26 C27 1.378(6) .
C26 H26 0.9500 .
C27 C28 1.382(6) .
C27 H27 0.9500 .
C28 C29 1.400(4) .
C28 H28 0.9500 .
C29 H29 0.9500 .
C30 C31 1.389(4) .
C30 C35 1.401(3) .
C30 P2 1.826(2) .
C31 C32 1.391(4) .
C31 H31 0.9500 .
C32 C33 1.390(4) .
C32 H32 0.9500 .
C33 C34 1.389(5) .
C33 H33 0.9500 .
C34 C35 1.392(4) .
C34 H34 0.9500 .
C35 H35 0.9500 .
C36 C41 1.397(3) .
C36 C37 1.402(3) .
C36 P2 1.820(2) .
C37 C38 1.394(4) .
C37 H37 0.9500 .
C38 C39 1.380(4) .
C38 H38 0.9500 .
C39 C40 1.387(4) .
C39 H39 0.9500 .
C40 C41 1.394(4) .
C40 H40 0.9500 .
C41 H41 0.9500 .
C42 C47 1.398(4) .
C42 C43 1.399(4) .
C42 P3 1.834(3) .
C43 C44 1.395(4) .
C43 H43 0.9500 .
C44 C45 1.382(5) .
C44 H44 0.9500 .
C45 C46 1.395(5) .
C45 H45 0.9500 .
C46 C47 1.389(4) .
C46 H46 0.9500 .
C47 H47 0.9500 .
C48 C49 1.399(4) .
C48 C53 1.402(3) .
C48 P3 1.822(3) .
C49 C50 1.389(4) .
C49 H49 0.9500 .
C50 C51 1.389(5) .
C50 H50 0.9500 .
C51 C52 1.382(4) .
C51 H51 0.9500 .
C52 C53 1.386(4) .
C52 H52 0.9500 .
C53 H53 0.9500 .
C54 N1 1.192(15) .
C54 C55 1.464(17) .
C55 H55A 0.9800 .
C55 H55B 0.9800 .
C55 H55C 0.9800 .
C154 N1 1.083(14) .
C154 C155 1.504(16) .
C155 H15A 0.9800 .
C155 H15B 0.9800 .
C155 H15C 0.9800 .
C56 N2 1.169(7) .
C56 C57 1.502(7) .
C57 H57A 0.9800 .
C57 H57B 0.9800 .
C57 H57C 0.9800 .
C58 N3 1.131(7) .
C58 C59 1.544(8) .
C59 H59A 0.9800 .
C59 H59B 0.9800 .
C59 H59C 0.9800 .
N1 Cu1 2.089(3) .
P1 Cu1 2.2807(7) .
P2 Cu2 2.2156(6) .
P3 Cu3 2.2659(7) .
Cu1 Cu3 2.6504(4) 3_665
Cu1 Cu2 2.6708(5) .
Cu2 C2 2.099(2) 3_665
Cu2 Cu3 2.6884(4) 3_665
Cu2 Cu3 2.7116(4) .
Cu3 C2 2.162(3) 3_665
Cu3 C10 2.177(2) 3_665
Cu3 Cu3 2.5106(6) 3_665
Cu3 Cu1 2.6504(4) 3_665
Cu3 Cu2 2.6883(4) 3_665
P4 F3 1.513(4) .
P4 F5 1.558(3) .
P4 F4 1.563(3) .
P4 F1 1.565(4) .
P4 F6 1.572(3) .
P4 F2 1.576(4) .
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
Cu2 C3 C4 C5 -120.4(3)
Cu2 C3 C4 C9 60.1(3)
C9 C4 C5 C6 1.7(5)
C3 C4 C5 C6 -177.9(3)
C4 C5 C6 C7 -0.9(6)
C5 C6 C7 C8 -0.2(6)
C6 C7 C8 C9 0.4(6)
C5 C4 C9 C8 -1.4(4)
C3 C4 C9 C8 178.1(3)
C7 C8 C9 C4 0.4(5)
C17 C12 C13 C14 0.1(4)
C11 C12 C13 C14 -177.6(3)
C12 C13 C14 C15 -0.7(5)
C13 C14 C15 C16 0.8(5)
C14 C15 C16 C17 -0.3(6)
C15 C16 C17 C12 -0.4(5)
C13 C12 C17 C16 0.5(5)
C11 C12 C17 C16 178.2(3)
C23 C18 C19 C20 1.0(4)
P1 C18 C19 C20 177.3(2)
C18 C19 C20 C21 0.7(4)
C19 C20 C21 C22 -1.4(4)
C20 C21 C22 C23 0.3(4)
C21 C22 C23 C18 1.4(4)
C19 C18 C23 C22 -2.0(4)
P1 C18 C23 C22 -178.01(19)
C29 C24 C25 C26 -0.5(4)
P1 C24 C25 C26 -176.4(2)
C24 C25 C26 C27 0.6(5)
C25 C26 C27 C28 -0.7(5)
C26 C27 C28 C29 0.6(6)
C25 C24 C29 C28 0.5(4)
P1 C24 C29 C28 176.1(2)
C27 C28 C29 C24 -0.5(5)
C35 C30 C31 C32 0.5(4)
P2 C30 C31 C32 -174.5(2)
C30 C31 C32 C33 0.0(4)
C31 C32 C33 C34 -0.2(5)
C32 C33 C34 C35 0.0(5)
C33 C34 C35 C30 0.5(4)
C31 C30 C35 C34 -0.7(4)
P2 C30 C35 C34 173.9(2)
C41 C36 C37 C38 0.0(4)
P2 C36 C37 C38 175.5(2)
C36 C37 C38 C39 0.2(4)
C37 C38 C39 C40 0.1(4)
C38 C39 C40 C41 -0.6(4)
C39 C40 C41 C36 0.7(4)
C37 C36 C41 C40 -0.5(4)
P2 C36 C41 C40 -175.6(2)
C47 C42 C43 C44 0.0(4)
P3 C42 C43 C44 -176.9(2)
C42 C43 C44 C45 0.3(4)
C43 C44 C45 C46 -0.8(4)
C44 C45 C46 C47 0.8(5)
C45 C46 C47 C42 -0.5(4)
C43 C42 C47 C46 0.1(4)
P3 C42 C47 C46 176.8(2)
C53 C48 C49 C50 0.4(4)
P3 C48 C49 C50 177.6(2)
C48 C49 C50 C51 -0.1(4)
C49 C50 C51 C52 -0.1(5)
C50 C51 C52 C53 0.1(4)
C51 C52 C53 C48 0.2(4)
C49 C48 C53 C52 -0.5(4)
P3 C48 C53 C52 -177.4(2)
C19 C18 P1 C24 -97.8(2)
C23 C18 P1 C24 78.4(2)
C19 C18 P1 C1 150.02(19)
C23 C18 P1 C1 -33.8(2)
C19 C18 P1 Cu1 26.0(2)
C23 C18 P1 Cu1 -157.86(19)
C29 C24 P1 C18 -47.7(3)
C25 C24 P1 C18 128.0(2)
C29 C24 P1 C1 62.7(3)
C25 C24 P1 C1 -121.6(2)
C29 C24 P1 Cu1 -172.6(2)
C25 C24 P1 Cu1 3.1(2)
P2 C1 P1 C18 -178.95(11)
P3 C1 P1 C18 -66.61(14)
P2 C1 P1 C24 75.56(14)
P3 C1 P1 C24 -172.10(12)
P2 C1 P1 Cu1 -51.51(12)
P3 C1 P1 Cu1 60.83(12)
C41 C36 P2 C30 67.2(2)
C37 C36 P2 C30 -108.1(2)
C41 C36 P2 C1 -48.3(2)
C37 C36 P2 C1 136.46(19)
C41 C36 P2 Cu2 -161.58(18)
C37 C36 P2 Cu2 23.2(2)
C31 C30 P2 C36 125.8(2)
C35 C30 P2 C36 -48.9(2)
C31 C30 P2 C1 -119.6(2)
C35 C30 P2 C1 65.7(2)
C31 C30 P2 Cu2 -1.5(2)
C35 C30 P2 Cu2 -176.16(18)
P1 C1 P2 C36 -58.48(14)
P3 C1 P2 C36 -171.70(11)
P1 C1 P2 C30 -168.33(11)
P3 C1 P2 C30 78.44(14)
P1 C1 P2 Cu2 62.65(11)
P3 C1 P2 Cu2 -50.57(11)
C49 C48 P3 C42 -105.2(2)
C53 C48 P3 C42 71.8(2)
C49 C48 P3 C1 142.05(19)
C53 C48 P3 C1 -40.9(2)
C49 C48 P3 Cu3 16.6(2)
C53 C48 P3 Cu3 -166.36(18)
C47 C42 P3 C48 -37.1(2)
C43 C42 P3 C48 139.7(2)
C47 C42 P3 C1 72.8(2)
C43 C42 P3 C1 -110.4(2)
C47 C42 P3 Cu3 -158.7(2)
C43 C42 P3 Cu3 18.1(2)
P1 C1 P3 C48 -175.66(11)
P2 C1 P3 C48 -63.35(14)
P1 C1 P3 C42 76.88(14)
P2 C1 P3 C42 -170.82(12)
P1 C1 P3 Cu3 -51.07(12)
P2 C1 P3 Cu3 61.24(12)
