#------------------------------------------------------------------------------
#$Date: 2016-02-16 18:55:33 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176466 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/23/8102339.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_8102339
loop_
_publ_author_name
'Le-Qing Fan'
'Ji-Huai Wu'
_publ_section_title
;
 Crystal structure of bis(m2-chloro)-tris(triphenyl-
 phosphine)dicopper(I) dimethylformamide solvate, Cu2Cl2[P(C6H5)3]3
 · C3H7NO
;
_journal_issue                   4
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              349
_journal_volume                  223
_journal_year                    2008
_chemical_formula_moiety         'C54 H45 Cl2 Cu2 P3, C3 H7 O N'
_chemical_formula_sum            'C57 H52 Cl2 Cu2 N O P3'
_chemical_formula_weight         1057.89
_chemical_name_systematic
; 
 Bis(μ₂-chloro)-tris(triphenylphosphine)-di-copper(I) 
dimethylformamide solvate 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 114.333(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.670(7)
_cell_length_b                   14.340(4)
_cell_length_c                   20.516(7)
_cell_measurement_reflns_used    9841
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.02
_cell_measurement_theta_min      3.04
_cell_volume                     5273(3)
_computing_cell_refinement       'CrystalClear (Rigaku, 2000)'
_computing_data_collection       'CrystalClear (Rigaku, 2000)'
_computing_data_reduction        'CrystalClear (Rigaku, 2000)'
_computing_molecular_graphics    'SHELXTL (Bruker, 1998)'
_computing_publication_material  'SHELXTL (Bruker, 1998)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device_type  'Rigaku Mercury CCD  diffractometer'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_source         'Sealed Tube'
_diffrn_radiation_type           'Molybdenum K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0370
_diffrn_reflns_av_sigmaI/netI    0.0464
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            32199
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         3.04
_exptl_absorpt_coefficient_mu    1.038
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8489
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku, 2000)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.333
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2184
_exptl_crystal_size_max          0.3200
_exptl_crystal_size_mid          0.2000
_exptl_crystal_size_min          0.1500
_refine_diff_density_max         1.503
_refine_diff_density_min         -0.544
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     590
_refine_ls_number_reflns         8984
_refine_ls_number_restraints     342
_refine_ls_restrained_S_all      1.103
_refine_ls_R_factor_all          0.0834
_refine_ls_R_factor_gt           0.0662
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0965P)²+6.7628P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1750
_refine_ls_wR_factor_ref         0.1880
_reflns_number_gt                7301
_reflns_number_total             8984
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-2386.cff
_cod_data_source_block           a
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed
to 'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_original_formula_sum        'C54 H45 Cl2 Cu2 P3, C3 H7 O N'
_cod_database_code               8102339
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.26933(5) 0.63130(5) 0.64020(4) 0.0695(2) Uani 1 1 d . . .
Cu2 Cu 0.30268(3) 0.42470(4) 0.65564(3) 0.04600(19) Uani 1 1 d . . .
Cl1 Cl 0.38003(8) 0.56062(10) 0.68321(8) 0.0683(4) Uani 1 1 d . . .
Cl2 Cl 0.18458(7) 0.51135(9) 0.59761(8) 0.0643(4) Uani 1 1 d . . .
P1 P 0.22419(8) 0.77192(10) 0.62587(8) 0.0570(4) Uani 1 1 d . . .
P2 P 0.31359(7) 0.35038(9) 0.56375(6) 0.0425(3) Uani 1 1 d . . .
P3 P 0.30957(7) 0.37208(9) 0.76132(6) 0.0452(3) Uani 1 1 d . . .
N1 N 0.0036(3) 0.5552(4) 0.3762(4) 0.0945(19) Uani 1 1 d . . .
C1 C 0.1715(4) 0.7972(5) 0.5323(3) 0.0718(16) Uani 1 1 d U . .
C2 C 0.1871(4) 0.7456(6) 0.4828(4) 0.094(2) Uani 1 1 d U . .
H2A H 0.2245 0.7007 0.4990 0.112 Uiso 1 1 calc R . .
C3 C 0.1479(5) 0.7594(8) 0.4093(5) 0.115(3) Uani 1 1 d U . .
H3A H 0.1571 0.7233 0.3761 0.138 Uiso 1 1 calc R . .
C4 C 0.0950(6) 0.8290(8) 0.3882(5) 0.120(3) Uani 1 1 d U . .
H4A H 0.0713 0.8425 0.3397 0.144 Uiso 1 1 calc R . .
C5 C 0.0754(5) 0.8786(6) 0.4332(5) 0.112(3) Uani 1 1 d U . .
H5A H 0.0373 0.9226 0.4163 0.135 Uiso 1 1 calc R . .
C6 C 0.1151(5) 0.8612(5) 0.5080(4) 0.097(2) Uani 1 1 d U . .
H6A H 0.1024 0.8939 0.5406 0.117 Uiso 1 1 calc R . .
C7 C 0.2911(3) 0.8655(4) 0.6609(3) 0.0566(13) Uani 1 1 d U . .
C8 C 0.2868(4) 0.9503(4) 0.6263(4) 0.0821(19) Uani 1 1 d U . .
H8A H 0.2471 0.9628 0.5828 0.099 Uiso 1 1 calc R . .
C9 C 0.3433(4) 1.0167(5) 0.6581(5) 0.100(2) Uani 1 1 d U . .
H9A H 0.3422 1.0722 0.6343 0.120 Uiso 1 1 calc R . .
C10 C 0.3991(4) 1.0009(5) 0.7227(4) 0.087(2) Uani 1 1 d U . .
H10A H 0.4350 1.0465 0.7441 0.105 Uiso 1 1 calc R . .
C11 C 0.4031(4) 0.9189(5) 0.7566(4) 0.0770(17) Uani 1 1 d U . .
H11A H 0.4420 0.9084 0.8011 0.092 Uiso 1 1 calc R . .
C12 C 0.3501(3) 0.8511(4) 0.7259(3) 0.0643(14) Uani 1 1 d U . .
H12A H 0.3543 0.7945 0.7494 0.077 Uiso 1 1 calc R . .
C13 C 0.1576(3) 0.7930(4) 0.6651(3) 0.0555(13) Uani 1 1 d U . .
C14 C 0.1098(3) 0.7212(4) 0.6631(3) 0.0680(15) Uani 1 1 d U . .
H14A H 0.1138 0.6640 0.6435 0.082 Uiso 1 1 calc R . .
C15 C 0.0562(4) 0.7334(5) 0.6897(4) 0.0844(19) Uani 1 1 d U . .
H15A H 0.0244 0.6846 0.6882 0.101 Uiso 1 1 calc R . .
C16 C 0.0502(4) 0.8172(6) 0.7182(4) 0.087(2) Uani 1 1 d U . .
H16A H 0.0138 0.8259 0.7355 0.104 Uiso 1 1 calc R . .
C17 C 0.0973(4) 0.8885(6) 0.7213(4) 0.091(2) Uani 1 1 d U . .
H17A H 0.0932 0.9455 0.7410 0.109 Uiso 1 1 calc R . .
C18 C 0.1511(4) 0.8761(4) 0.6952(4) 0.0757(17) Uani 1 1 d U . .
H18A H 0.1834 0.9248 0.6980 0.091 Uiso 1 1 calc R . .
C19 C 0.3127(3) 0.4281(3) 0.4932(2) 0.0479(11) Uani 1 1 d U . .
C20 C 0.2599(4) 0.4268(5) 0.4257(4) 0.090(2) Uani 1 1 d U . .
H20A H 0.2214 0.3836 0.4129 0.108 Uiso 1 1 calc R . .
C21 C 0.2623(5) 0.4891(7) 0.3751(4) 0.115(3) Uani 1 1 d U . .
H21A H 0.2255 0.4864 0.3287 0.138 Uiso 1 1 calc R . .
C22 C 0.3161(5) 0.5529(6) 0.3913(4) 0.098(2) Uani 1 1 d U . .
H22A H 0.3153 0.5971 0.3578 0.118 Uiso 1 1 calc R . .
C23 C 0.3714(5) 0.5517(6) 0.4570(4) 0.111(3) Uani 1 1 d U . .
H23A H 0.4110 0.5932 0.4684 0.133 Uiso 1 1 calc R . .
C24 C 0.3706(5) 0.4896(5) 0.5084(4) 0.097(2) Uani 1 1 d U . .
H24A H 0.4096 0.4896 0.5536 0.116 Uiso 1 1 calc R . .
C25 C 0.2391(3) 0.2666(3) 0.5190(2) 0.0462(11) Uani 1 1 d U . .
C26 C 0.2506(3) 0.1788(4) 0.4968(3) 0.0593(13) Uani 1 1 d U . .
H26A H 0.2985 0.1614 0.5032 0.071 Uiso 1 1 calc R . .
C27 C 0.1920(4) 0.1164(4) 0.4652(3) 0.0721(16) Uani 1 1 d U . .
H27A H 0.2004 0.0579 0.4504 0.086 Uiso 1 1 calc R . .
C28 C 0.1218(4) 0.1422(5) 0.4560(3) 0.0777(18) Uani 1 1 d U . .
H28A H 0.0824 0.1008 0.4349 0.093 Uiso 1 1 calc R . .
C29 C 0.1082(4) 0.2290(5) 0.4777(4) 0.0829(19) Uani 1 1 d U . .
H29A H 0.0603 0.2460 0.4712 0.099 Uiso 1 1 calc R . .
C30 C 0.1675(3) 0.2902(4) 0.5092(3) 0.0666(15) Uani 1 1 d U . .
H30A H 0.1587 0.3485 0.5241 0.080 Uiso 1 1 calc R . .
C31 C 0.3981(3) 0.2832(3) 0.5850(2) 0.0466(11) Uani 1 1 d U . .
C32 C 0.4287(3) 0.2636(5) 0.5363(3) 0.0687(16) Uani 1 1 d U . .
H32A H 0.4063 0.2873 0.4901 0.082 Uiso 1 1 calc R . .
C33 C 0.4917(4) 0.2096(5) 0.5558(4) 0.088(2) Uani 1 1 d U . .
H33A H 0.5118 0.1974 0.5227 0.105 Uiso 1 1 calc R . .
C34 C 0.5254(3) 0.1735(5) 0.6237(4) 0.0755(17) Uani 1 1 d U . .
H34A H 0.5676 0.1363 0.6364 0.091 Uiso 1 1 calc R . .
C35 C 0.4963(3) 0.1925(4) 0.6724(3) 0.0690(15) Uani 1 1 d U . .
H35A H 0.5191 0.1686 0.7186 0.083 Uiso 1 1 calc R . .
C36 C 0.4336(3) 0.2469(4) 0.6533(3) 0.0551(13) Uani 1 1 d U . .
H36A H 0.4145 0.2596 0.6870 0.066 Uiso 1 1 calc R . .
C37 C 0.2349(3) 0.2920(4) 0.7543(3) 0.0543(12) Uani 1 1 d U . .
C38 C 0.2019(3) 0.2901(4) 0.8020(3) 0.0685(16) Uani 1 1 d U . .
H38A H 0.2183 0.3308 0.8407 0.082 Uiso 1 1 calc R . .
C39 C 0.1450(4) 0.2286(6) 0.7927(4) 0.089(2) Uani 1 1 d U . .
H39A H 0.1235 0.2278 0.8254 0.107 Uiso 1 1 calc R . .
C40 C 0.1202(4) 0.1693(6) 0.7365(5) 0.095(2) Uani 1 1 d U . .
H40A H 0.0811 0.1288 0.7305 0.114 Uiso 1 1 calc R . .
C41 C 0.1522(4) 0.1685(5) 0.6883(4) 0.092(2) Uani 1 1 d U . .
H41A H 0.1358 0.1265 0.6504 0.111 Uiso 1 1 calc R . .
C42 C 0.2094(4) 0.2311(5) 0.6967(4) 0.0761(17) Uani 1 1 d U . .
H42A H 0.2305 0.2320 0.6636 0.091 Uiso 1 1 calc R . .
C43 C 0.3947(3) 0.3088(4) 0.8132(3) 0.0528(12) Uani 1 1 d U . .
C44 C 0.3970(4) 0.2178(4) 0.8364(3) 0.0673(15) Uani 1 1 d U . .
H44A H 0.3529 0.1855 0.8265 0.081 Uiso 1 1 calc R . .
C45 C 0.4651(5) 0.1747(5) 0.8746(4) 0.085(2) Uani 1 1 d U . .
H45A H 0.4665 0.1135 0.8901 0.102 Uiso 1 1 calc R . .
C46 C 0.5292(4) 0.2213(6) 0.8891(4) 0.089(2) Uani 1 1 d U . .
H46A H 0.5745 0.1918 0.9148 0.107 Uiso 1 1 calc R . .
C47 C 0.5289(4) 0.3109(6) 0.8668(3) 0.0793(18) Uani 1 1 d U . .
H47A H 0.5735 0.3425 0.8775 0.095 Uiso 1 1 calc R . .
C48 C 0.4618(3) 0.3539(5) 0.8284(3) 0.0687(16) Uani 1 1 d U . .
H48A H 0.4614 0.4146 0.8123 0.082 Uiso 1 1 calc R . .
C49 C 0.3088(3) 0.4603(4) 0.8250(3) 0.0500(12) Uani 1 1 d U . .
C50 C 0.3524(3) 0.4544(4) 0.8980(3) 0.0623(14) Uani 1 1 d U . .
H50A H 0.3833 0.4031 0.9165 0.075 Uiso 1 1 calc R . .
C51 C 0.3500(4) 0.5248(5) 0.9434(3) 0.0787(18) Uani 1 1 d U . .
H51A H 0.3786 0.5199 0.9924 0.094 Uiso 1 1 calc R . .
C52 C 0.3061(4) 0.6009(5) 0.9167(4) 0.087(2) Uani 1 1 d U . .
H52A H 0.3052 0.6482 0.9473 0.105 Uiso 1 1 calc R . .
C53 C 0.2635(5) 0.6082(6) 0.8452(4) 0.093(2) Uani 1 1 d U . .
H53A H 0.2337 0.6606 0.8272 0.111 Uiso 1 1 calc R . .
C54 C 0.2641(4) 0.5389(4) 0.7995(3) 0.0701(16) Uani 1 1 d U . .
H54A H 0.2344 0.5444 0.7508 0.084 Uiso 1 1 calc R . .
C55 C 0.0678(6) 0.5111(7) 0.3943(5) 0.118(3) Uani 1 1 d U . .
H55A H 0.1089 0.5149 0.4381 0.141 Uiso 1 1 calc R . .
C56 C -0.0010(6) 0.6117(8) 0.4321(7) 0.151(4) Uani 1 1 d U . .
H56A H 0.0452 0.6080 0.4738 0.226 Uiso 1 1 calc R . .
H56B H -0.0409 0.5894 0.4434 0.226 Uiso 1 1 calc R . .
H56C H -0.0104 0.6753 0.4163 0.226 Uiso 1 1 calc R . .
C57 C -0.0489(6) 0.5347(9) 0.3024(7) 0.197(5) Uani 1 1 d U . .
H57A H -0.0259 0.4930 0.2809 0.296 Uiso 1 1 calc R . .
H57B H -0.0623 0.5916 0.2754 0.296 Uiso 1 1 calc R . .
H57C H -0.0929 0.5060 0.3027 0.296 Uiso 1 1 calc R . .
O1 O 0.0627(6) 0.4616(7) 0.3399(6) 0.197(4) Uiso 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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Cu1 Cl1 138.90(6) . . ?
P1 Cu1 Cl2 116.75(7) . . ?
Cl1 Cu1 Cl2 104.31(6) . . ?
P1 Cu1 Cu2 169.18(5) . . ?
Cl1 Cu1 Cu2 51.55(4) . . ?
Cl2 Cu1 Cu2 53.09(4) . . ?
P3 Cu2 P2 131.34(6) . . ?
P3 Cu2 Cl1 105.42(6) . . ?
P2 Cu2 Cl1 108.23(5) . . ?
P3 Cu2 Cl2 107.78(6) . . ?
P2 Cu2 Cl2 103.31(5) . . ?
Cl1 Cu2 Cl2 94.85(6) . . ?
P3 Cu2 Cu1 110.77(4) . . ?
P2 Cu2 Cu1 117.88(4) . . ?
Cl1 Cu2 Cu1 46.82(5) . . ?
Cl2 Cu2 Cu1 48.30(4) . . ?
Cu1 Cl1 Cu2 81.63(6) . . ?
Cu1 Cl2 Cu2 78.61(5) . . ?
C7 P1 C1 106.2(3) . . ?
C7 P1 C13 103.8(2) . . ?
C1 P1 C13 103.6(3) . . ?
C7 P1 Cu1 116.41(19) . . ?
C1 P1 Cu1 110.7(2) . . ?
C13 P1 Cu1 114.95(18) . . ?
C31 P2 C25 103.8(2) . . ?
C31 P2 C19 103.0(2) . . ?
C25 P2 C19 105.1(2) . . ?
C31 P2 Cu2 116.39(15) . . ?
C25 P2 Cu2 113.53(16) . . ?
C19 P2 Cu2 113.76(16) . . ?
C43 P3 C37 104.5(2) . . ?
C43 P3 C49 101.8(2) . . ?
C37 P3 C49 104.5(2) . . ?
C43 P3 Cu2 114.11(16) . . ?
C37 P3 Cu2 114.15(17) . . ?
C49 P3 Cu2 116.34(17) . . ?
C55 N1 C56 114.4(8) . . ?
C55 N1 C57 112.3(9) . . ?
C56 N1 C57 133.3(9) . . ?
C6 C1 C2 118.8(7) . . ?
C6 C1 P1 123.2(6) . . ?
C2 C1 P1 117.9(6) . . ?
C1 C2 C3 121.6(9) . . ?
C1 C2 H2A 119.2 . . ?
C3 C2 H2A 119.2 . . ?
C4 C3 C2 116.8(9) . . ?
C4 C3 H3A 121.6 . . ?
C2 C3 H3A 121.6 . . ?
C5 C4 C3 124.3(9) . . ?
C5 C4 H4A 117.8 . . ?
C3 C4 H4A 117.8 . . ?
C4 C5 C6 117.5(9) . . ?
C4 C5 H5A 121.3 . . ?
C6 C5 H5A 121.3 . . ?
C1 C6 C5 120.8(8) . . ?
C1 C6 H6A 119.6 . . ?
C5 C6 H6A 119.6 . . ?
C12 C7 C8 118.3(5) . . ?
C12 C7 P1 117.4(4) . . ?
C8 C7 P1 124.4(5) . . ?
C7 C8 C9 119.1(6) . . ?
C7 C8 H8A 120.5 . . ?
C9 C8 H8A 120.5 . . ?
C10 C9 C8 120.8(7) . . ?
C10 C9 H9A 119.6 . . ?
C8 C9 H9A 119.6 . . ?
C9 C10 C11 120.3(7) . . ?
C9 C10 H10A 119.9 . . ?
C11 C10 H10A 119.9 . . ?
C10 C11 C12 120.5(7) . . ?
C10 C11 H11A 119.8 . . ?
C12 C11 H11A 119.8 . . ?
C11 C12 C7 121.1(6) . . ?
C11 C12 H12A 119.5 . . ?
C7 C12 H12A 119.5 . . ?
C18 C13 C14 118.2(5) . . ?
C18 C13 P1 124.0(4) . . ?
C14 C13 P1 117.7(4) . . ?
C13 C14 C15 120.8(6) . . ?
C13 C14 H14A 119.6 . . ?
C15 C14 H14A 119.6 . . ?
C16 C15 C14 119.6(6) . . ?
C16 C15 H15A 120.2 . . ?
C14 C15 H15A 120.2 . . ?
C17 C16 C15 120.3(7) . . ?
C17 C16 H16A 119.8 . . ?
C15 C16 H16A 119.8 . . ?
C16 C17 C18 120.0(7) . . ?
C16 C17 H17A 120.0 . . ?
C18 C17 H17A 120.0 . . ?
C13 C18 C17 121.0(6) . . ?
C13 C18 H18A 119.5 . . ?
C17 C18 H18A 119.5 . . ?
C20 C19 C24 117.4(5) . . ?
C20 C19 P2 124.0(4) . . ?
C24 C19 P2 118.6(4) . . ?
C19 C20 C21 120.8(7) . . ?
C19 C20 H20A 119.6 . . ?
C21 C20 H20A 119.6 . . ?
C22 C21 C20 121.6(7) . . ?
C22 C21 H21A 119.2 . . ?
C20 C21 H21A 119.2 . . ?
C21 C22 C23 118.3(7) . . ?
C21 C22 H22A 120.8 . . ?
C23 C22 H22A 120.8 . . ?
C22 C23 C24 121.0(7) . . ?
C22 C23 H23A 119.5 . . ?
C24 C23 H23A 119.5 . . ?
C19 C24 C23 120.7(7) . . ?
C19 C24 H24A 119.7 . . ?
C23 C24 H24A 119.7 . . ?
C26 C25 C30 117.9(5) . . ?
C26 C25 P2 123.9(4) . . ?
C30 C25 P2 118.2(4) . . ?
C25 C26 C27 121.4(5) . . ?
C25 C26 H26A 119.3 . . ?
C27 C26 H26A 119.3 . . ?
C28 C27 C26 119.1(6) . . ?
C28 C27 H27A 120.4 . . ?
C26 C27 H27A 120.4 . . ?
C27 C28 C29 121.2(6) . . ?
C27 C28 H28A 119.4 . . ?
C29 C28 H28A 119.4 . . ?
C28 C29 C30 118.9(6) . . ?
C28 C29 H29A 120.6 . . ?
C30 C29 H29A 120.6 . . ?
C25 C30 C29 121.6(6) . . ?
C25 C30 H30A 119.2 . . ?
C29 C30 H30A 119.2 . . ?
C36 C31 C32 117.6(5) . . ?
C36 C31 P2 118.3(4) . . ?
C32 C31 P2 124.1(4) . . ?
C31 C32 C33 120.8(6) . . ?
C31 C32 H32A 119.6 . . ?
C33 C32 H32A 119.6 . . ?
C34 C33 C32 120.5(6) . . ?
C34 C33 H33A 119.8 . . ?
C32 C33 H33A 119.8 . . ?
C33 C34 C35 119.6(6) . . ?
C33 C34 H34A 120.2 . . ?
C35 C34 H34A 120.2 . . ?
C36 C35 C34 120.1(6) . . ?
C36 C35 H35A 119.9 . . ?
C34 C35 H35A 119.9 . . ?
C31 C36 C35 121.5(5) . . ?
C31 C36 H36A 119.3 . . ?
C35 C36 H36A 119.3 . . ?
C38 C37 C42 118.8(5) . . ?
C38 C37 P3 123.7(4) . . ?
C42 C37 P3 117.4(4) . . ?
C37 C38 C39 120.6(6) . . ?
C37 C38 H38A 119.7 . . ?
C39 C38 H38A 119.7 . . ?
C40 C39 C38 120.6(6) . . ?
C40 C39 H39A 119.7 . . ?
C38 C39 H39A 119.7 . . ?
C39 C40 C41 120.5(7) . . ?
C39 C40 H40A 119.8 . . ?
C41 C40 H40A 119.8 . . ?
C40 C41 C42 119.5(7) . . ?
C40 C41 H41A 120.3 . . ?
C42 C41 H41A 120.3 . . ?
C37 C42 C41 120.0(6) . . ?
C37 C42 H42A 120.0 . . ?
C41 C42 H42A 120.0 . . ?
C44 C43 C48 118.0(5) . . ?
C44 C43 P3 124.4(5) . . ?
C48 C43 P3 117.5(4) . . ?
C43 C44 C45 120.1(7) . . ?
C43 C44 H44A 119.9 . . ?
C45 C44 H44A 119.9 . . ?
C46 C45 C44 120.1(7) . . ?
C46 C45 H45A 120.0 . . ?
C44 C45 H45A 120.0 . . ?
C45 C46 C47 121.3(7) . . ?
C45 C46 H46A 119.3 . . ?
C47 C46 H46A 119.3 . . ?
C46 C47 C48 119.0(7) . . ?
C46 C47 H47A 120.5 . . ?
C48 C47 H47A 120.5 . . ?
C43 C48 C47 121.4(6) . . ?
C43 C48 H48A 119.3 . . ?
C47 C48 H48A 119.3 . . ?
C50 C49 C54 118.0(5) . . ?
C50 C49 P3 123.2(4) . . ?
C54 C49 P3 118.8(4) . . ?
C49 C50 C51 120.3(6) . . ?
C49 C50 H50A 119.9 . . ?
C51 C50 H50A 119.9 . . ?
C52 C51 C50 120.3(6) . . ?
C52 C51 H51A 119.9 . . ?
C50 C51 H51A 119.9 . . ?
C53 C52 C51 120.3(6) . . ?
C53 C52 H52A 119.9 . . ?
C51 C52 H52A 119.9 . . ?
C52 C53 C54 120.4(7) . . ?
C52 C53 H53A 119.8 . . ?
C54 C53 H53A 119.8 . . ?
C53 C54 C49 120.8(6) . . ?
C53 C54 H54A 119.6 . . ?
C49 C54 H54A 119.6 . . ?
O1 C55 N1 107.1(10) . . ?
O1 C55 H55A 126.4 . . ?
N1 C55 H55A 126.4 . . ?
N1 C56 H56A 109.5 . . ?
N1 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
N1 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
N1 C57 H57A 109.5 . . ?
N1 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
N1 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 P1 2.1738(17) . ?
Cu1 Cl1 2.2280(19) . ?
Cu1 Cl2 2.3023(16) . ?
Cu1 Cu2 3.0227(13) . ?
Cu2 P3 2.2465(15) . ?
Cu2 P2 2.2514(14) . ?
Cu2 Cl1 2.3925(16) . ?
Cu2 Cl2 2.4655(16) . ?
P1 C7 1.808(6) . ?
P1 C1 1.804(7) . ?
P1 C13 1.824(6) . ?
P2 C31 1.811(5) . ?
P2 C25 1.823(5) . ?
P2 C19 1.821(5) . ?
P3 C43 1.814(5) . ?
P3 C37 1.822(5) . ?
P3 C49 1.823(5) . ?
N1 C55 1.321(11) . ?
N1 C56 1.437(12) . ?
N1 C57 1.468(13) . ?
C1 C6 1.366(10) . ?
C1 C2 1.389(9) . ?
C2 C3 1.396(11) . ?
C2 H2A 0.9300 . ?
C3 C4 1.376(13) . ?
C3 H3A 0.9300 . ?
C4 C5 1.342(13) . ?
C4 H4A 0.9300 . ?
C5 C6 1.428(11) . ?
C5 H5A 0.9300 . ?
C6 H6A 0.9300 . ?
C7 C12 1.376(8) . ?
C7 C8 1.394(8) . ?
C8 C9 1.402(9) . ?
C8 H8A 0.9300 . ?
C9 C10 1.348(10) . ?
C9 H9A 0.9300 . ?
C10 C11 1.351(10) . ?
C10 H10A 0.9300 . ?
C11 C12 1.374(8) . ?
C11 H11A 0.9300 . ?
C12 H12A 0.9300 . ?
C13 C18 1.371(8) . ?
C13 C14 1.383(8) . ?
C14 C15 1.385(9) . ?
C14 H14A 0.9300 . ?
C15 C16 1.363(10) . ?
C15 H15A 0.9300 . ?
C16 C17 1.363(10) . ?
C16 H16A 0.9300 . ?
C17 C18 1.379(9) . ?
C17 H17A 0.9300 . ?
C18 H18A 0.9300 . ?
C19 C20 1.345(8) . ?
C19 C24 1.370(8) . ?
C20 C21 1.386(9) . ?
C20 H20A 0.9300 . ?
C21 C22 1.333(11) . ?
C21 H21A 0.9300 . ?
C22 C23 1.339(11) . ?
C22 H22A 0.9300 . ?
C23 C24 1.385(9) . ?
C23 H23A 0.9300 . ?
C24 H24A 0.9300 . ?
C25 C26 1.389(7) . ?
C25 C30 1.381(7) . ?
C26 C27 1.391(8) . ?
C26 H26A 0.9300 . ?
C27 C28 1.365(9) . ?
C27 H27A 0.9300 . ?
C28 C29 1.383(9) . ?
C28 H28A 0.9300 . ?
C29 C30 1.388(8) . ?
C29 H29A 0.9300 . ?
C30 H30A 0.9300 . ?
C31 C36 1.383(7) . ?
C31 C32 1.393(7) . ?
C32 C33 1.374(9) . ?
C32 H32A 0.9300 . ?
C33 C34 1.374(9) . ?
C33 H33A 0.9300 . ?
C34 C35 1.368(9) . ?
C34 H34A 0.9300 . ?
C35 C36 1.374(8) . ?
C35 H35A 0.9300 . ?
C36 H36A 0.9300 . ?
C37 C38 1.379(7) . ?
C37 C42 1.387(8) . ?
C38 C39 1.376(9) . ?
C38 H38A 0.9300 . ?
C39 C40 1.351(11) . ?
C39 H39A 0.9300 . ?
C40 C41 1.375(10) . ?
C40 H40A 0.9300 . ?
C41 C42 1.395(9) . ?
C41 H41A 0.9300 . ?
C42 H42A 0.9300 . ?
C43 C44 1.383(8) . ?
C43 C48 1.384(8) . ?
C44 C45 1.387(9) . ?
C44 H44A 0.9300 . ?
C45 C46 1.347(10) . ?
C45 H45A 0.9300 . ?
C46 C47 1.363(10) . ?
C46 H46A 0.9300 . ?
C47 C48 1.375(9) . ?
C47 H47A 0.9300 . ?
C48 H48A 0.9300 . ?
C49 C50 1.388(7) . ?
C49 C54 1.392(8) . ?
C50 C51 1.388(8) . ?
C50 H50A 0.9300 . ?
C51 C52 1.359(10) . ?
C51 H51A 0.9300 . ?
C52 C53 1.360(10) . ?
C52 H52A 0.9300 . ?
C53 C54 1.371(9) . ?
C53 H53A 0.9300 . ?
C54 H54A 0.9300 . ?
C55 O1 1.291(12) . ?
C55 H55A 0.9300 . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?
C57 H57A 0.9600 . ?
C57 H57B 0.9600 . ?
C57 H57C 0.9600 . ?
