#------------------------------------------------------------------------------
#$Date: 2019-11-08 03:06:49 +0200 (Fri, 08 Nov 2019) $
#$Revision: 224973 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/86/7058665.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_7058665
loop_
_publ_author_name
'Wei, Qiong'
'Chen, Hong-Ting'
'Liu, Li'
'Zhong, Xin-Xin'
'Wang, Lei'
'Li, Fa-Bao'
'Cong, Heng-Jiang'
'Wong, Wai-Yeung'
'Alamry, Khalid A.'
'Qin, Hai-Mei'
_publ_section_title
;
 Syntheses and photoluminescence of copper(i) halide complexes containing
 dimethylthiophene bidentate phosphine ligands
;
_journal_issue                   34
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              13408
_journal_paper_doi               10.1039/C9NJ01417A
_journal_volume                  43
_journal_year                    2019
_chemical_formula_moiety         '2(C60 H52 Cl2 Cu2 P4 S2), C3 H6 O'
_chemical_formula_sum            'C123 H110 Cl4 Cu4 O P8 S4'
_chemical_formula_weight         2376.06
_space_group_crystal_system      orthorhombic
_space_group_IT_number           56
_space_group_name_Hall           '-P 2ab 2ac'
_space_group_name_H-M_alt        'P c c n'
_symmetry_space_group_name_Hall  '-P 2ab 2ac'
_symmetry_space_group_name_H-M   'P c c n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2019-07-16 deposited with the CCDC.    2019-07-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   22.7717(16)
_cell_length_b                   23.2726(15)
_cell_length_c                   22.1771(14)
_cell_measurement_reflns_used    9915
_cell_measurement_temperature    299(2)
_cell_measurement_theta_max      27.15
_cell_measurement_theta_min      2.54
_cell_volume                     11752.9(13)
_computing_cell_refinement       'Bruker APEX3'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      299(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker Photon-100 CMOS area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0470
_diffrn_reflns_av_unetI/netI     0.0261
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            157148
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.600
_diffrn_reflns_theta_min         2.503
_diffrn_source                   'micro-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.033
_exptl_absorpt_correction_T_max  0.7896
_exptl_absorpt_correction_T_min  0.7202
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SAINT ver 8.34A; BRUKER SADABS'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.343
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             4896
_exptl_crystal_size_max          0.340
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_min          0.240
_refine_diff_density_max         0.472
_refine_diff_density_min         -0.396
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     650
_refine_ls_number_reflns         13560
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.115
_refine_ls_R_factor_all          0.0752
_refine_ls_R_factor_gt           0.0481
_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)+(0.0498P)²+13.3997P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1177
_refine_ls_wR_factor_ref         0.1314
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9926
_reflns_number_total             13560
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9nj01417a2.cif
_cod_data_source_block           3
_cod_depositor_comments
'Adding full bibliography for 7058664--7058666.cif.'
_cod_database_code               7058665
_shelx_shelxl_version_number     2018/3
_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   0.720
_shelx_estimated_absorpt_t_max   0.790
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
Cl1 Cl 0.41539(5) 0.31325(4) 0.20795(4) 0.0549(2) Uani 1 1 d . . .
Cl2 Cl 0.41492(4) 0.40821(3) 0.07919(4) 0.04600(19) Uani 1 1 d . . .
Cu1 Cu 0.41752(2) 0.41031(2) 0.18551(2) 0.04204(11) Uani 1 1 d . . .
P1 P 0.49445(3) 0.46121(3) 0.22077(3) 0.03504(17) Uani 1 1 d . . .
C1 C 0.55586(14) 0.47888(14) 0.17157(14) 0.0427(7) Uani 1 1 d . . .
C2 C 0.54179(18) 0.50883(17) 0.11930(16) 0.0567(9) Uani 1 1 d . . .
H2A H 0.503044 0.519516 0.112243 0.068 Uiso 1 1 calc R U .
C3 C 0.5844(2) 0.5229(2) 0.0779(2) 0.0737(13) Uani 1 1 d . . .
H3A H 0.574304 0.543333 0.043352 0.088 Uiso 1 1 calc R U .
C4 C 0.6412(2) 0.5071(2) 0.0871(2) 0.0868(16) Uani 1 1 d . . .
H4A H 0.669980 0.516840 0.059188 0.104 Uiso 1 1 calc R U .
C5 C 0.6558(2) 0.4766(3) 0.1379(2) 0.0912(17) Uani 1 1 d . . .
H5A H 0.694605 0.465498 0.144174 0.109 Uiso 1 1 calc R U .
C6 C 0.61314(17) 0.4621(2) 0.18013(18) 0.0678(11) Uani 1 1 d . . .
H6A H 0.623363 0.441050 0.214188 0.081 Uiso 1 1 calc R U .
C7 C 0.52241(14) 0.43533(13) 0.29250(14) 0.0400(7) Uani 1 1 d . . .
C8 C 0.51352(17) 0.46298(15) 0.34627(15) 0.0527(9) Uani 1 1 d . . .
H8A H 0.497123 0.499574 0.346439 0.063 Uiso 1 1 calc R U .
C9 C 0.5286(2) 0.43723(17) 0.40025(17) 0.0636(10) Uani 1 1 d . . .
H9A H 0.521794 0.456592 0.436270 0.076 Uiso 1 1 calc R U .
C10 C 0.5529(2) 0.3847(2) 0.40147(19) 0.0730(12) Uani 1 1 d . . .
H10A H 0.562883 0.367519 0.437937 0.088 Uiso 1 1 calc R U .
C11 C 0.5627(3) 0.3569(2) 0.3484(2) 0.108(2) Uani 1 1 d . . .
H11A H 0.579937 0.320694 0.348553 0.130 Uiso 1 1 calc R U .
C12 C 0.5474(3) 0.3817(2) 0.2951(2) 0.0870(17) Uani 1 1 d . . .
H12A H 0.554107 0.361710 0.259394 0.104 Uiso 1 1 calc R U .
P2 P 0.35365(4) 0.47316(4) 0.22691(4) 0.04126(19) Uani 1 1 d . . .
C13 C 0.29081(15) 0.49694(15) 0.18290(16) 0.0470(8) Uani 1 1 d . . .
C14 C 0.30166(17) 0.50912(18) 0.12289(18) 0.0604(10) Uani 1 1 d . . .
H14A H 0.339754 0.506404 0.108053 0.072 Uiso 1 1 calc R U .
C15 C 0.2564(2) 0.5254(2) 0.0845(2) 0.0791(13) Uani 1 1 d . . .
H15A H 0.264557 0.534634 0.044550 0.095 Uiso 1 1 calc R U .
C16 C 0.2003(2) 0.5277(2) 0.1052(2) 0.0872(15) Uani 1 1 d . . .
H16A H 0.169916 0.538384 0.079478 0.105 Uiso 1 1 calc R U .
C17 C 0.18860(19) 0.5142(2) 0.1641(3) 0.0883(15) Uani 1 1 d . . .
H17A H 0.150106 0.515258 0.178041 0.106 Uiso 1 1 calc R U .
C18 C 0.23320(17) 0.4992(2) 0.2028(2) 0.0686(11) Uani 1 1 d . . .
H18A H 0.224587 0.490463 0.242755 0.082 Uiso 1 1 calc R U .
C19 C 0.32665(16) 0.45847(17) 0.30283(17) 0.0548(9) Uani 1 1 d . . .
C20 C 0.3372(2) 0.4927(2) 0.35192(18) 0.0753(12) Uani 1 1 d . . .
H20A H 0.357426 0.527092 0.346653 0.090 Uiso 1 1 calc R U .
C21 C 0.3186(3) 0.4775(3) 0.4089(2) 0.1023(19) Uani 1 1 d . . .
H21A H 0.326135 0.501728 0.441372 0.123 Uiso 1 1 calc R U .
C22 C 0.2901(3) 0.4286(3) 0.4175(3) 0.106(2) Uani 1 1 d . . .
H22A H 0.277715 0.418531 0.456078 0.127 Uiso 1 1 calc R U .
C23 C 0.2788(3) 0.3930(3) 0.3706(3) 0.114(2) Uani 1 1 d . . .
H23A H 0.258385 0.358923 0.376884 0.137 Uiso 1 1 calc R U .
C24 C 0.2978(2) 0.4077(2) 0.3124(2) 0.0903(15) Uani 1 1 d . . .
H24A H 0.290756 0.382835 0.280352 0.108 Uiso 1 1 calc R U .
S1 S 0.44113(5) 0.63551(4) 0.25985(4) 0.0547(2) Uani 1 1 d . . .
C25 C 0.46191(13) 0.53068(13) 0.23810(13) 0.0377(7) Uani 1 1 d . . .
C26 C 0.49103(15) 0.58055(14) 0.25015(15) 0.0441(7) Uani 1 1 d . . .
C27 C 0.55466(18) 0.59351(17) 0.2573(2) 0.0644(11) Uani 1 1 d . . .
H27A H 0.559657 0.633688 0.265694 0.097 Uiso 1 1 calc R U .
H27B H 0.570305 0.571335 0.290105 0.097 Uiso 1 1 calc R U .
H27C H 0.575059 0.583868 0.220822 0.097 Uiso 1 1 calc R U .
C28 C 0.39921(14) 0.53682(13) 0.23746(13) 0.0396(7) Uani 1 1 d . . .
C29 C 0.38152(16) 0.59164(15) 0.24855(15) 0.0483(8) Uani 1 1 d . . .
C30 C 0.32081(19) 0.61772(18) 0.2514(2) 0.0708(12) Uani 1 1 d . . .
H30A H 0.323908 0.657978 0.260292 0.106 Uiso 1 1 calc R U .
H30B H 0.301495 0.612702 0.213283 0.106 Uiso 1 1 calc R U .
H30C H 0.298452 0.599055 0.282435 0.106 Uiso 1 1 calc R U .
Cu2 Cu 0.44070(2) 0.31364(2) 0.10589(2) 0.04041(11) Uani 1 1 d . . .
P3 P 0.53326(3) 0.28571(3) 0.08237(3) 0.03615(17) Uani 1 1 d . . .
C31 C 0.59736(14) 0.29148(13) 0.13132(15) 0.0409(7) Uani 1 1 d . . .
C32 C 0.65139(17) 0.3138(2) 0.1139(2) 0.0681(11) Uani 1 1 d . . .
H32A H 0.657206 0.326312 0.074482 0.082 Uiso 1 1 calc R U .
C33 C 0.69640(19) 0.3172(2) 0.1556(3) 0.0856(15) Uani 1 1 d . . .
H33A H 0.732241 0.332865 0.143982 0.103 Uiso 1 1 calc R U .
C34 C 0.6895(2) 0.29827(19) 0.2129(2) 0.0732(12) Uani 1 1 d . . .
H34A H 0.720563 0.300419 0.240087 0.088 Uiso 1 1 calc R U .
C35 C 0.63685(19) 0.27604(17) 0.23059(18) 0.0625(10) Uani 1 1 d . . .
H35A H 0.632021 0.262475 0.269725 0.075 Uiso 1 1 calc R U .
C36 C 0.59035(16) 0.27369(14) 0.18999(16) 0.0482(8) Uani 1 1 d . . .
H36A H 0.554064 0.259914 0.202696 0.058 Uiso 1 1 calc R U .
C37 C 0.55676(14) 0.31673(14) 0.01143(15) 0.0427(7) Uani 1 1 d . . .
C38 C 0.5641(2) 0.28691(19) -0.04044(18) 0.0760(14) Uani 1 1 d . . .
H38A H 0.559812 0.247177 -0.040294 0.091 Uiso 1 1 calc R U .
C39 C 0.5780(3) 0.3148(2) -0.0936(2) 0.111(2) Uani 1 1 d . . .
H39A H 0.581914 0.294023 -0.129205 0.133 Uiso 1 1 calc R U .
C40 C 0.5859(3) 0.3730(2) -0.0936(2) 0.0918(17) Uani 1 1 d . . .
H40A H 0.596614 0.391654 -0.129015 0.110 Uiso 1 1 calc R U .
C41 C 0.5782(2) 0.40381(17) -0.04210(19) 0.0663(11) Uani 1 1 d . . .
H41A H 0.583449 0.443436 -0.042369 0.080 Uiso 1 1 calc R U .
C42 C 0.56272(17) 0.37628(16) 0.01028(17) 0.0543(9) Uani 1 1 d . . .
H42A H 0.556165 0.397497 0.045170 0.065 Uiso 1 1 calc R U .
P4 P 0.40608(3) 0.23835(3) 0.05267(4) 0.03681(18) Uani 1 1 d . . .
C43 C 0.40152(15) 0.24792(14) -0.02852(14) 0.0449(7) Uani 1 1 d . . .
C44 C 0.4093(2) 0.20347(18) -0.06943(18) 0.0684(11) Uani 1 1 d . . .
H44A H 0.415968 0.166302 -0.055654 0.082 Uiso 1 1 calc R U .
C45 C 0.4071(3) 0.2144(2) -0.13049(19) 0.0911(17) Uani 1 1 d . . .
H45A H 0.413159 0.184643 -0.157812 0.109 Uiso 1 1 calc R U .
C46 C 0.3961(3) 0.2686(2) -0.1510(2) 0.108(2) Uani 1 1 d . . .
H46A H 0.393616 0.275581 -0.192260 0.130 Uiso 1 1 calc R U .
C47 C 0.3887(3) 0.3126(2) -0.1112(2) 0.112(2) Uani 1 1 d . . .
H47A H 0.381840 0.349585 -0.125459 0.135 Uiso 1 1 calc R U .
C48 C 0.3914(2) 0.30260(18) -0.04968(17) 0.0728(13) Uani 1 1 d . . .
H48A H 0.386402 0.332820 -0.022725 0.087 Uiso 1 1 calc R U .
C49 C 0.33956(15) 0.20134(14) 0.07574(17) 0.0472(8) Uani 1 1 d . . .
C50 C 0.29434(16) 0.18724(17) 0.0376(2) 0.0627(10) Uani 1 1 d . . .
H50A H 0.297183 0.194918 -0.003408 0.075 Uiso 1 1 calc R U .
C51 C 0.24380(19) 0.1612(2) 0.0612(3) 0.0859(16) Uani 1 1 d . . .
H51A H 0.213185 0.151365 0.035403 0.103 Uiso 1 1 calc R U .
C52 C 0.2389(3) 0.1501(2) 0.1204(3) 0.1029(19) Uani 1 1 d . . .
H52A H 0.204986 0.133256 0.135636 0.124 Uiso 1 1 calc R U .
C53 C 0.2842(3) 0.1637(3) 0.1582(3) 0.122(2) Uani 1 1 d . . .
H53A H 0.281311 0.154860 0.198958 0.147 Uiso 1 1 calc R U .
C54 C 0.3343(2) 0.1903(2) 0.1368(2) 0.0866(15) Uani 1 1 d . . .
H54A H 0.364156 0.200804 0.163189 0.104 Uiso 1 1 calc R U .
S2 S 0.53348(4) 0.09974(4) 0.06799(4) 0.0492(2) Uani 1 1 d . . .
C55 C 0.52446(14) 0.20851(13) 0.06985(13) 0.0373(6) Uani 1 1 d . . .
C56 C 0.56621(15) 0.16619(14) 0.07290(15) 0.0433(7) Uani 1 1 d . . .
C57 C 0.63137(17) 0.16856(17) 0.0792(2) 0.0634(10) Uani 1 1 d . . .
H57A H 0.646900 0.130215 0.079831 0.095 Uiso 1 1 calc R U .
H57B H 0.647793 0.189235 0.045771 0.095 Uiso 1 1 calc R U .
H57C H 0.641369 0.187761 0.116135 0.095 Uiso 1 1 calc R U .
C58 C 0.46563(14) 0.18648(13) 0.06091(14) 0.0383(7) Uani 1 1 d . . .
C59 C 0.46399(15) 0.12732(14) 0.05880(15) 0.0457(7) Uani 1 1 d . . .
C60 C 0.41407(18) 0.08640(15) 0.0502(2) 0.0670(11) Uani 1 1 d . . .
H60A H 0.428589 0.047682 0.051118 0.101 Uiso 1 1 calc R U .
H60B H 0.385948 0.091615 0.082012 0.101 Uiso 1 1 calc R U .
H60C H 0.395613 0.093626 0.012055 0.101 Uiso 1 1 calc R U .
O1 O 0.750000 0.250000 0.3456(5) 0.255(6) Uani 1 2 d S TU P
C61 C 0.750000 0.250000 0.3977(7) 0.156(4) Uani 1 2 d S TU P
C62 C 0.7391(7) 0.3038(6) 0.4273(7) 0.301(8) Uani 1 1 d . U .
H62A H 0.740255 0.298265 0.470231 0.452 Uiso 1 1 calc R U .
H62B H 0.768730 0.331014 0.415817 0.452 Uiso 1 1 calc R U .
H62C H 0.701192 0.317959 0.415817 0.452 Uiso 1 1 calc R U .
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'
S S 0.1246 0.1234 '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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
Cu1 Cl1 Cu2 77.44(3) . .
Cu2 Cl2 Cu1 76.21(3) . .
P1 Cu1 P2 91.09(3) . .
P1 Cu1 Cl1 117.04(4) . .
P2 Cu1 Cl1 122.10(4) . .
P1 Cu1 Cl2 112.15(3) . .
P2 Cu1 Cl2 113.81(3) . .
Cl1 Cu1 Cl2 101.21(3) . .
P1 Cu1 Cu2 118.43(3) . .
P2 Cu1 Cu2 149.88(3) . .
Cl1 Cu1 Cu2 51.62(2) . .
Cl2 Cu1 Cu2 51.81(2) . .
C7 P1 C25 104.62(14) . .
C7 P1 C1 109.29(15) . .
C25 P1 C1 103.81(15) . .
C7 P1 Cu1 113.70(11) . .
C25 P1 Cu1 102.93(10) . .
C1 P1 Cu1 120.50(10) . .
C6 C1 C2 118.4(3) . .
C6 C1 P1 125.6(3) . .
C2 C1 P1 115.8(3) . .
C3 C2 C1 120.9(4) . .
C3 C2 H2A 119.5 . .
C1 C2 H2A 119.5 . .
C4 C3 C2 120.3(5) . .
C4 C3 H3A 119.8 . .
C2 C3 H3A 119.8 . .
C3 C4 C5 119.6(4) . .
C3 C4 H4A 120.2 . .
C5 C4 H4A 120.2 . .
C4 C5 C6 120.5(5) . .
C4 C5 H5A 119.7 . .
C6 C5 H5A 119.7 . .
C1 C6 C5 120.1(4) . .
C1 C6 H6A 119.9 . .
C5 C6 H6A 119.9 . .
C8 C7 C12 116.9(3) . .
C8 C7 P1 123.7(3) . .
C12 C7 P1 118.9(3) . .
C7 C8 C9 120.9(3) . .
C7 C8 H8A 119.5 . .
C9 C8 H8A 119.5 . .
C10 C9 C8 121.0(4) . .
C10 C9 H9A 119.5 . .
C8 C9 H9A 119.5 . .
C9 C10 C11 118.8(4) . .
C9 C10 H10A 120.6 . .
C11 C10 H10A 120.6 . .
C12 C11 C10 120.6(4) . .
C12 C11 H11A 119.7 . .
C10 C11 H11A 119.7 . .
C11 C12 C7 121.8(4) . .
C11 C12 H12A 119.1 . .
C7 C12 H12A 119.1 . .
C13 P2 C28 105.62(15) . .
C13 P2 C19 106.69(16) . .
C28 P2 C19 103.04(17) . .
C13 P2 Cu1 119.06(12) . .
C28 P2 Cu1 102.23(10) . .
C19 P2 Cu1 118.10(12) . .
C14 C13 C18 117.9(3) . .
C14 C13 P2 116.0(3) . .
C18 C13 P2 125.9(3) . .
C13 C14 C15 120.9(4) . .
C13 C14 H14A 119.5 . .
C15 C14 H14A 119.5 . .
C16 C15 C14 120.1(4) . .
C16 C15 H15A 120.0 . .
C14 C15 H15A 120.0 . .
C15 C16 C17 119.7(4) . .
C15 C16 H16A 120.1 . .
C17 C16 H16A 120.1 . .
C16 C17 C18 120.7(4) . .
C16 C17 H17A 119.6 . .
C18 C17 H17A 119.6 . .
C17 C18 C13 120.7(4) . .
C17 C18 H18A 119.7 . .
C13 C18 H18A 119.7 . .
C24 C19 C20 117.6(4) . .
C24 C19 P2 117.8(4) . .
C20 C19 P2 124.4(3) . .
C19 C20 C21 121.7(5) . .
C19 C20 H20A 119.2 . .
C21 C20 H20A 119.2 . .
C22 C21 C20 120.2(6) . .
C22 C21 H21A 119.9 . .
C20 C21 H21A 119.9 . .
C21 C22 C23 120.5(5) . .
C21 C22 H22A 119.8 . .
C23 C22 H22A 119.8 . .
C22 C23 C24 120.0(6) . .
C22 C23 H23A 120.0 . .
C24 C23 H23A 120.0 . .
C19 C24 C23 120.0(6) . .
C19 C24 H24A 120.0 . .
C23 C24 H24A 120.0 . .
C29 S1 C26 93.54(16) . .
C26 C25 C28 113.7(3) . .
C26 C25 P1 126.9(2) . .
C28 C25 P1 119.4(2) . .
C25 C26 C27 131.8(3) . .
C25 C26 S1 109.6(3) . .
C27 C26 S1 118.5(3) . .
C26 C27 H27A 109.5 . .
C26 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
C26 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
C29 C28 C25 112.7(3) . .
C29 C28 P2 128.1(3) . .
C25 C28 P2 119.1(2) . .
C28 C29 C30 130.9(4) . .
C28 C29 S1 110.5(3) . .
C30 C29 S1 118.6(3) . .
C29 C30 H30A 109.5 . .
C29 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
C29 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
P4 Cu2 P3 88.96(3) . .
P4 Cu2 Cl1 114.71(3) . .
P3 Cu2 Cl1 116.84(4) . .
P4 Cu2 Cl2 120.51(3) . .
P3 Cu2 Cl2 116.24(3) . .
Cl1 Cu2 Cl2 100.71(3) . .
P4 Cu2 Cu1 148.81(3) . .
P3 Cu2 Cu1 122.03(3) . .
Cl1 Cu2 Cu1 50.94(2) . .
Cl2 Cu2 Cu1 51.98(2) . .
C37 P3 C31 104.54(15) . .
C37 P3 C55 106.98(14) . .
C31 P3 C55 104.50(14) . .
C37 P3 Cu2 111.11(11) . .
C31 P3 Cu2 125.88(11) . .
C55 P3 Cu2 102.40(10) . .
C36 C31 C32 118.6(3) . .
C36 C31 P3 116.6(2) . .
C32 C31 P3 124.7(3) . .
C33 C32 C31 119.4(4) . .
C33 C32 H32A 120.3 . .
C31 C32 H32A 120.3 . .
C34 C33 C32 121.6(4) . .
C34 C33 H33A 119.2 . .
C32 C33 H33A 119.2 . .
C33 C34 C35 119.6(4) . .
C33 C34 H34A 120.2 . .
C35 C34 H34A 120.2 . .
C34 C35 C36 119.9(4) . .
C34 C35 H35A 120.1 . .
C36 C35 H35A 120.1 . .
C31 C36 C35 120.8(4) . .
C31 C36 H36A 119.6 . .
C35 C36 H36A 119.6 . .
C38 C37 C42 118.8(3) . .
C38 C37 P3 124.8(3) . .
C42 C37 P3 116.2(3) . .
C37 C38 C39 120.8(4) . .
C37 C38 H38A 119.6 . .
C39 C38 H38A 119.6 . .
C40 C39 C38 119.7(4) . .
C40 C39 H39A 120.2 . .
C38 C39 H39A 120.2 . .
C41 C40 C39 120.4(4) . .
C41 C40 H40A 119.8 . .
C39 C40 H40A 119.8 . .
C40 C41 C42 119.9(4) . .
C40 C41 H41A 120.1 . .
C42 C41 H41A 120.1 . .
C41 C42 C37 120.3(4) . .
C41 C42 H42A 119.8 . .
C37 C42 H42A 119.8 . .
C49 P4 C43 106.83(16) . .
C49 P4 C58 106.14(15) . .
C43 P4 C58 102.87(15) . .
C49 P4 Cu2 120.84(12) . .
C43 P4 Cu2 116.32(11) . .
C58 P4 Cu2 101.65(10) . .
C48 C43 C44 119.2(3) . .
C48 C43 P4 117.5(3) . .
C44 C43 P4 123.3(3) . .
C45 C44 C43 120.0(4) . .
C45 C44 H44A 120.0 . .
C43 C44 H44A 120.0 . .
C46 C45 C44 120.3(4) . .
C46 C45 H45A 119.9 . .
C44 C45 H45A 119.9 . .
C47 C46 C45 120.1(4) . .
C47 C46 H46A 120.0 . .
C45 C46 H46A 120.0 . .
C46 C47 C48 120.5(5) . .
C46 C47 H47A 119.8 . .
C48 C47 H47A 119.8 . .
C43 C48 C47 119.9(4) . .
C43 C48 H48A 120.0 . .
C47 C48 H48A 120.0 . .
C50 C49 C54 119.6(4) . .
C50 C49 P4 124.5(3) . .
C54 C49 P4 115.8(3) . .
C49 C50 C51 119.4(5) . .
C49 C50 H50A 120.3 . .
C51 C50 H50A 120.3 . .
C52 C51 C50 121.0(5) . .
C52 C51 H51A 119.5 . .
C50 C51 H51A 119.5 . .
C51 C52 C53 119.5(5) . .
C51 C52 H52A 120.2 . .
C53 C52 H52A 120.2 . .
C52 C53 C54 121.1(6) . .
C52 C53 H53A 119.4 . .
C54 C53 H53A 119.4 . .
C53 C54 C49 119.4(5) . .
C53 C54 H54A 120.3 . .
C49 C54 H54A 120.3 . .
C59 S2 C56 94.06(16) . .
C56 C55 C58 113.2(3) . .
C56 C55 P3 128.5(2) . .
C58 C55 P3 118.0(2) . .
C55 C56 C57 131.9(3) . .
C55 C56 S2 110.0(2) . .
C57 C56 S2 118.1(3) . .
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 . .
C59 C58 C55 112.5(3) . .
C59 C58 P4 129.6(3) . .
C55 C58 P4 117.8(2) . .
C58 C59 C60 131.4(3) . .
C58 C59 S2 110.1(3) . .
C60 C59 S2 118.5(3) . .
C59 C60 H60A 109.5 . .
C59 C60 H60B 109.5 . .
H60A C60 H60B 109.5 . .
C59 C60 H60C 109.5 . .
H60A C60 H60C 109.5 . .
H60B C60 H60C 109.5 . .
O1 C61 C62 117.3(9) . 2_655
O1 C61 C62 117.3(9) . .
C62 C61 C62 125.5(17) 2_655 .
C61 C62 H62A 109.5 . .
C61 C62 H62B 109.5 . .
H62A C62 H62B 109.5 . .
C61 C62 H62C 109.5 . .
H62A C62 H62C 109.5 . .
H62B C62 H62C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cl1 Cu1 2.3134(9) .
Cl1 Cu2 2.3356(9) .
Cl2 Cu2 2.3536(9) .
Cl2 Cu1 2.3590(9) .
Cu1 P1 2.2547(9) .
Cu1 P2 2.2579(9) .
Cu1 Cu2 2.9081(5) .
P1 C7 1.816(3) .
P1 C25 1.819(3) .
P1 C1 1.821(3) .
C1 C6 1.375(5) .
C1 C2 1.390(5) .
C2 C3 1.376(5) .
C2 H2A 0.9300 .
C3 C4 1.361(7) .
C3 H3A 0.9300 .
C4 C5 1.372(7) .
C4 H4A 0.9300 .
C5 C6 1.391(6) .
C5 H5A 0.9300 .
C6 H6A 0.9300 .
C7 C8 1.370(5) .
C7 C12 1.374(5) .
C8 C9 1.382(5) .
C8 H8A 0.9300 .
C9 C10 1.343(6) .
C9 H9A 0.9300 .
C10 C11 1.361(7) .
C10 H10A 0.9300 .
C11 C12 1.360(6) .
C11 H11A 0.9300 .
C12 H12A 0.9300 .
P2 C13 1.818(3) .
P2 C28 1.824(3) .
P2 C19 1.825(4) .
C13 C14 1.383(5) .
C13 C18 1.385(5) .
C14 C15 1.389(6) .
C14 H14A 0.9300 .
C15 C16 1.360(7) .
C15 H15A 0.9300 .
C16 C17 1.369(7) .
C16 H16A 0.9300 .
C17 C18 1.375(6) .
C17 H17A 0.9300 .
C18 H18A 0.9300 .
C19 C24 1.370(6) .
C19 C20 1.371(6) .
C20 C21 1.378(6) .
C20 H20A 0.9300 .
C21 C22 1.327(9) .
C21 H21A 0.9300 .
C22 C23 1.354(9) .
C22 H22A 0.9300 .
C23 C24 1.402(8) .
C23 H23A 0.9300 .
C24 H24A 0.9300 .
S1 C29 1.717(4) .
S1 C26 1.724(3) .
C25 C26 1.363(4) .
C25 C28 1.435(4) .
C26 C27 1.489(5) .
C27 H27A 0.9600 .
C27 H27B 0.9600 .
C27 H27C 0.9600 .
C28 C29 1.360(4) .
C29 C30 1.511(5) .
C30 H30A 0.9600 .
C30 H30B 0.9600 .
C30 H30C 0.9600 .
Cu2 P4 2.2549(9) .
Cu2 P3 2.2666(9) .
P3 C37 1.812(3) .
P3 C31 1.824(3) .
P3 C55 1.829(3) .
C31 C36 1.375(5) .
C31 C32 1.390(5) .
C32 C33 1.383(6) .
C32 H32A 0.9300 .
C33 C34 1.355(7) .
C33 H33A 0.9300 .
C34 C35 1.364(6) .
C34 H34A 0.9300 .
C35 C36 1.391(5) .
C35 H35A 0.9300 .
C36 H36A 0.9300 .
C37 C38 1.354(5) .
C37 C42 1.393(5) .
C38 C39 1.382(6) .
C38 H38A 0.9300 .
C39 C40 1.367(7) .
C39 H39A 0.9300 .
C40 C41 1.360(6) .
C40 H40A 0.9300 .
C41 C42 1.373(5) .
C41 H41A 0.9300 .
C42 H42A 0.9300 .
P4 C49 1.816(3) .
P4 C43 1.817(3) .
P4 C58 1.825(3) .
C43 C48 1.376(5) .
C43 C44 1.387(5) .
C44 C45 1.379(6) .
C44 H44A 0.9300 .
C45 C46 1.366(7) .
C45 H45A 0.9300 .
C46 C47 1.361(7) .
C46 H46A 0.9300 .
C47 C48 1.386(6) .
C47 H47A 0.9300 .
C48 H48A 0.9300 .
C49 C50 1.372(5) .
C49 C54 1.383(6) .
C50 C51 1.402(6) .
C50 H50A 0.9300 .
C51 C52 1.344(8) .
C51 H51A 0.9300 .
C52 C53 1.365(9) .
C52 H52A 0.9300 .
C53 C54 1.382(7) .
C53 H53A 0.9300 .
C54 H54A 0.9300 .
S2 C59 1.720(4) .
S2 C56 1.720(3) .
C55 C56 1.371(4) .
C55 C58 1.448(4) .
C56 C57 1.491(5) .
C57 H57A 0.9600 .
C57 H57B 0.9600 .
C57 H57C 0.9600 .
C58 C59 1.378(4) .
C59 C60 1.495(5) .
C60 H60A 0.9600 .
C60 H60B 0.9600 .
C60 H60C 0.9600 .
O1 C61 1.155(14) .
C61 C62 1.435(12) 2_655
C61 C62 1.435(12) .
C62 H62A 0.9600 .
C62 H62B 0.9600 .
C62 H62C 0.9600 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C14 H14A Cl2 0.93 2.93 3.620(4) 132.5 . yes
C36 H36A S1 0.93 3.01 3.478(4) 112.5 3_645 yes
C48 H48A Cl2 0.93 2.93 3.807(4) 156.9 . yes
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
C7 P1 C1 C6 15.4(4)
C25 P1 C1 C6 126.6(3)
Cu1 P1 C1 C6 -119.1(3)
C7 P1 C1 C2 -168.9(3)
C25 P1 C1 C2 -57.7(3)
Cu1 P1 C1 C2 56.7(3)
C6 C1 C2 C3 -1.9(6)
P1 C1 C2 C3 -177.9(3)
C1 C2 C3 C4 0.7(7)
C2 C3 C4 C5 0.4(8)
C3 C4 C5 C6 -0.4(8)
C2 C1 C6 C5 1.9(6)
P1 C1 C6 C5 177.5(4)
C4 C5 C6 C1 -0.7(8)
C25 P1 C7 C8 5.5(3)
C1 P1 C7 C8 116.1(3)
Cu1 P1 C7 C8 -106.1(3)
C25 P1 C7 C12 176.8(4)
C1 P1 C7 C12 -72.5(4)
Cu1 P1 C7 C12 65.3(4)
C12 C7 C8 C9 -0.8(6)
P1 C7 C8 C9 170.7(3)
C7 C8 C9 C10 0.7(7)
C8 C9 C10 C11 0.1(8)
C9 C10 C11 C12 -0.8(10)
C10 C11 C12 C7 0.7(10)
C8 C7 C12 C11 0.1(8)
P1 C7 C12 C11 -171.9(5)
C28 P2 C13 C14 72.3(3)
C19 P2 C13 C14 -178.5(3)
Cu1 P2 C13 C14 -41.7(3)
C28 P2 C13 C18 -113.4(4)
C19 P2 C13 C18 -4.2(4)
Cu1 P2 C13 C18 132.6(3)
C18 C13 C14 C15 2.5(6)
P2 C13 C14 C15 177.3(4)
C13 C14 C15 C16 -2.1(7)
C14 C15 C16 C17 0.3(8)
C15 C16 C17 C18 1.0(9)
C16 C17 C18 C13 -0.5(8)
C14 C13 C18 C17 -1.3(7)
P2 C13 C18 C17 -175.5(4)
C13 P2 C19 C24 78.7(4)
C28 P2 C19 C24 -170.3(4)
Cu1 P2 C19 C24 -58.6(4)
C13 P2 C19 C20 -106.6(4)
C28 P2 C19 C20 4.4(4)
Cu1 P2 C19 C20 116.1(3)
C24 C19 C20 C21 -1.2(7)
P2 C19 C20 C21 -176.0(4)
C19 C20 C21 C22 0.5(8)
C20 C21 C22 C23 -0.1(9)
C21 C22 C23 C24 0.6(10)
C20 C19 C24 C23 1.7(7)
P2 C19 C24 C23 176.8(4)
C22 C23 C24 C19 -1.4(9)
C7 P1 C25 C26 74.2(3)
C1 P1 C25 C26 -40.4(3)
Cu1 P1 C25 C26 -166.7(3)
C7 P1 C25 C28 -108.4(3)
C1 P1 C25 C28 137.0(2)
Cu1 P1 C25 C28 10.6(3)
C28 C25 C26 C27 177.5(4)
P1 C25 C26 C27 -5.0(6)
C28 C25 C26 S1 -0.7(3)
P1 C25 C26 S1 176.80(18)
C29 S1 C26 C25 0.6(3)
C29 S1 C26 C27 -177.9(3)
C26 C25 C28 C29 0.5(4)
P1 C25 C28 C29 -177.2(2)
C26 C25 C28 P2 -176.0(2)
P1 C25 C28 P2 6.3(3)
C13 P2 C28 C29 39.2(3)
C19 P2 C28 C29 -72.5(3)
Cu1 P2 C28 C29 164.4(3)
C13 P2 C28 C25 -144.8(2)
C19 P2 C28 C25 103.4(3)
Cu1 P2 C28 C25 -19.6(3)
C25 C28 C29 C30 179.1(4)
P2 C28 C29 C30 -4.7(6)
C25 C28 C29 S1 -0.1(4)
P2 C28 C29 S1 176.09(19)
C26 S1 C29 C28 -0.3(3)
C26 S1 C29 C30 -179.6(3)
C37 P3 C31 C36 176.4(3)
C55 P3 C31 C36 -71.3(3)
Cu2 P3 C31 C36 46.1(3)
C37 P3 C31 C32 -1.7(4)
C55 P3 C31 C32 110.5(3)
Cu2 P3 C31 C32 -132.0(3)
C36 C31 C32 C33 0.3(6)
P3 C31 C32 C33 178.4(4)
C31 C32 C33 C34 1.3(8)
C32 C33 C34 C35 -1.0(8)
C33 C34 C35 C36 -0.9(7)
C32 C31 C36 C35 -2.2(5)
P3 C31 C36 C35 179.5(3)
C34 C35 C36 C31 2.5(6)
C31 P3 C37 C38 112.3(4)
C55 P3 C37 C38 1.8(4)
Cu2 P3 C37 C38 -109.2(4)
C31 P3 C37 C42 -73.2(3)
C55 P3 C37 C42 176.3(3)
Cu2 P3 C37 C42 65.3(3)
C42 C37 C38 C39 0.7(8)
P3 C37 C38 C39 175.2(5)
C37 C38 C39 C40 1.7(10)
C38 C39 C40 C41 -2.3(10)
C39 C40 C41 C42 0.3(9)
C40 C41 C42 C37 2.2(7)
C38 C37 C42 C41 -2.7(6)
P3 C37 C42 C41 -177.6(3)
C49 P4 C43 C48 108.0(4)
C58 P4 C43 C48 -140.5(3)
Cu2 P4 C43 C48 -30.4(4)
C49 P4 C43 C44 -73.9(4)
C58 P4 C43 C44 37.6(4)
Cu2 P4 C43 C44 147.8(3)
C48 C43 C44 C45 0.3(7)
P4 C43 C44 C45 -177.8(4)
C43 C44 C45 C46 -1.4(9)
C44 C45 C46 C47 1.7(11)
C45 C46 C47 C48 -1.0(11)
C44 C43 C48 C47 0.4(8)
P4 C43 C48 C47 178.7(5)
C46 C47 C48 C43 -0.1(10)
C43 P4 C49 C50 -3.3(4)
C58 P4 C49 C50 -112.6(3)
Cu2 P4 C49 C50 132.8(3)
C43 P4 C49 C54 -179.4(3)
C58 P4 C49 C54 71.3(4)
Cu2 P4 C49 C54 -43.4(4)
C54 C49 C50 C51 -0.9(6)
P4 C49 C50 C51 -176.9(3)
C49 C50 C51 C52 0.4(7)
C50 C51 C52 C53 -0.9(9)
C51 C52 C53 C54 2.1(11)
C52 C53 C54 C49 -2.6(10)
C50 C49 C54 C53 2.0(8)
P4 C49 C54 C53 178.3(5)
C37 P3 C55 C56 85.6(3)
C31 P3 C55 C56 -24.9(3)
Cu2 P3 C55 C56 -157.5(3)
C37 P3 C55 C58 -100.8(3)
C31 P3 C55 C58 148.7(2)
Cu2 P3 C55 C58 16.1(2)
C58 C55 C56 C57 177.4(4)
P3 C55 C56 C57 -8.8(6)
C58 C55 C56 S2 -2.5(3)
P3 C55 C56 S2 171.40(19)
C59 S2 C56 C55 2.2(3)
C59 S2 C56 C57 -177.6(3)
C56 C55 C58 C59 1.5(4)
P3 C55 C58 C59 -173.1(2)
C56 C55 C58 P4 -177.3(2)
P3 C55 C58 P4 8.1(3)
C49 P4 C58 C59 26.2(4)
C43 P4 C58 C59 -85.8(3)
Cu2 P4 C58 C59 153.4(3)
C49 P4 C58 C55 -155.2(2)
C43 P4 C58 C55 92.7(3)
Cu2 P4 C58 C55 -28.0(2)
C55 C58 C59 C60 -179.7(4)
P4 C58 C59 C60 -1.1(6)
C55 C58 C59 S2 0.3(4)
P4 C58 C59 S2 178.88(19)
C56 S2 C59 C58 -1.4(3)
C56 S2 C59 C60 178.5(3)
