#------------------------------------------------------------------------------
#$Date: 2016-03-23 16:05:01 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179361 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/58/4325802.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_4325802
loop_
_publ_author_name
'Marco G. Crestani'
'Gerald F. Manbeck'
'William W. Brennessel'
'Theresa M. McCormick'
'Richard Eisenberg'
_publ_section_title
;
 Synthesis and Characterization of Neutral Luminescent Diphosphine
 Pyrrole- and Indole-Aldimine Copper(I) Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7172
_journal_page_last               7188
_journal_paper_doi               10.1021/ic2007588
_journal_volume                  50
_journal_year                    2011
_chemical_formula_moiety         'C78 H64 Cl3 Cu3 O2 P4, 3(C H2 Cl2)'
_chemical_formula_sum            'C81 H70 Cl9 Cu3 O2 P4'
_chemical_formula_weight         1708.92
_chemical_name_common            eismc15
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 99.612(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.2028(18)
_cell_length_b                   14.7504(14)
_cell_length_c                   27.131(3)
_cell_measurement_reflns_used    3974
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      30.88
_cell_measurement_theta_min      2.20
_cell_volume                     7576.9(13)
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      100.0(1)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD Platform'
_diffrn_measurement_method       'area detector, ω scans per φ'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0805
_diffrn_reflns_av_sigmaI/netI    0.0909
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            62947
_diffrn_reflns_theta_full        36.32
_diffrn_reflns_theta_max         36.32
_diffrn_reflns_theta_min         1.52
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.284
_exptl_absorpt_correction_T_max  0.8407
_exptl_absorpt_correction_T_min  0.7481
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.498
_exptl_crystal_description       block
_exptl_crystal_F_000             3488
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.520
_refine_diff_density_min         -0.835
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     469
_refine_ls_number_reflns         18036
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.1267
_refine_ls_R_factor_gt           0.0571
_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)+(0.0440P)²+6.5140P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1103
_refine_ls_wR_factor_ref         0.1327
_reflns_number_gt                9828
_reflns_number_total             18036
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic2007588_si_002_9.cif
_cod_data_source_block           SI
_cod_original_cell_volume        7577.0(12)
_cod_database_code               4325802
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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 0.905132(15) 0.469411(19) 0.191300(10) 0.02021(6) Uani 1 1 d . . .
Cu2 Cu 1.0000 0.61801(3) 0.2500 0.03234(11) Uani 1 2 d S . .
Cl1 Cl 0.89053(3) 0.62503(4) 0.22001(2) 0.02968(13) Uani 1 1 d . . .
Cl2 Cl 1.0000 0.41049(5) 0.2500 0.02282(15) Uani 1 2 d S . .
P1 P 0.93447(3) 0.48656(4) 0.11426(2) 0.01786(11) Uani 1 1 d . . .
P2 P 0.80728(3) 0.38806(4) 0.19776(2) 0.01895(11) Uani 1 1 d . . .
O1 O 0.85379(8) 0.31967(10) 0.10727(6) 0.0183(3) Uani 1 1 d . . .
C1 C 1.01317(12) 0.55404(15) 0.11100(8) 0.0201(4) Uani 1 1 d . . .
C2 C 1.06781(12) 0.54683(16) 0.15073(9) 0.0247(5) Uani 1 1 d . . .
H2 H 1.0611 0.5137 0.1796 0.030 Uiso 1 1 calc R . .
C3 C 1.13249(13) 0.58748(18) 0.14907(10) 0.0301(5) Uani 1 1 d . . .
H3 H 1.1702 0.5811 0.1764 0.036 Uiso 1 1 calc R . .
C4 C 1.14190(14) 0.63734(17) 0.10750(10) 0.0300(5) Uani 1 1 d . . .
H4 H 1.1864 0.6645 0.1061 0.036 Uiso 1 1 calc R . .
C5 C 1.08723(13) 0.64761(16) 0.06834(10) 0.0262(5) Uani 1 1 d . . .
H5 H 1.0937 0.6831 0.0402 0.031 Uiso 1 1 calc R . .
C6 C 1.02195(12) 0.60611(15) 0.06957(9) 0.0231(4) Uani 1 1 d . . .
H6 H 0.9841 0.6134 0.0425 0.028 Uiso 1 1 calc R . .
C7 C 0.86681(11) 0.53634(15) 0.06698(8) 0.0199(4) Uani 1 1 d . . .
C8 C 0.85867(12) 0.51336(16) 0.01651(9) 0.0236(4) Uani 1 1 d . . .
H8 H 0.8890 0.4693 0.0057 0.028 Uiso 1 1 calc R . .
C9 C 0.80695(13) 0.55401(17) -0.01806(9) 0.0265(5) Uani 1 1 d . . .
H9 H 0.8024 0.5385 -0.0524 0.032 Uiso 1 1 calc R . .
C10 C 0.76186(13) 0.61701(18) -0.00274(10) 0.0306(5) Uani 1 1 d . . .
H10 H 0.7260 0.6443 -0.0265 0.037 Uiso 1 1 calc R . .
C11 C 0.76905(15) 0.64023(18) 0.04714(10) 0.0336(6) Uani 1 1 d . . .
H11 H 0.7382 0.6838 0.0577 0.040 Uiso 1 1 calc R . .
C12 C 0.82125(13) 0.60021(17) 0.08211(9) 0.0270(5) Uani 1 1 d . . .
H12 H 0.8258 0.6165 0.1164 0.032 Uiso 1 1 calc R . .
C13 C 0.95755(12) 0.38151(14) 0.08483(8) 0.0193(4) Uani 1 1 d . . .
C14 C 1.01876(12) 0.36913(16) 0.06422(8) 0.0227(4) Uani 1 1 d . . .
H14 H 1.0501 0.4185 0.0629 0.027 Uiso 1 1 calc R . .
C15 C 1.03413(13) 0.28507(16) 0.04562(9) 0.0243(5) Uani 1 1 d . . .
H15 H 1.0757 0.2776 0.0314 0.029 Uiso 1 1 calc R . .
C16 C 0.98944(12) 0.21228(15) 0.04764(9) 0.0233(4) Uani 1 1 d . . .
H16 H 1.0009 0.1551 0.0350 0.028 Uiso 1 1 calc R . .
C17 C 0.92762(12) 0.22132(15) 0.06803(8) 0.0203(4) Uani 1 1 d . . .
C18 C 0.91389(11) 0.30654(14) 0.08607(8) 0.0193(4) Uani 1 1 d . . .
C19 C 0.83808(11) 0.24753(14) 0.13630(8) 0.0190(4) Uani 1 1 d . . .
C20 C 0.84990(11) 0.15910(15) 0.12141(9) 0.0208(4) Uani 1 1 d . . .
C21 C 0.83699(12) 0.08926(16) 0.15334(10) 0.0256(5) Uani 1 1 d . . .
H21 H 0.8455 0.0282 0.1450 0.031 Uiso 1 1 calc R . .
C22 C 0.81182(13) 0.10837(16) 0.19711(10) 0.0268(5) Uani 1 1 d . . .
H22 H 0.8037 0.0601 0.2186 0.032 Uiso 1 1 calc R . .
C23 C 0.79818(12) 0.19678(16) 0.21007(9) 0.0236(4) Uani 1 1 d . . .
H23 H 0.7792 0.2083 0.2396 0.028 Uiso 1 1 calc R . .
C24 C 0.81225(11) 0.26903(14) 0.17991(8) 0.0189(4) Uani 1 1 d . . .
C25 C 0.72953(12) 0.43338(16) 0.15748(9) 0.0232(4) Uani 1 1 d . . .
C26 C 0.71469(15) 0.52506(18) 0.16332(12) 0.0380(6) Uani 1 1 d . . .
H26 H 0.7446 0.5609 0.1871 0.046 Uiso 1 1 calc R . .
C27 C 0.65581(18) 0.5633(2) 0.13395(15) 0.0554(10) Uani 1 1 d . . .
H27 H 0.6448 0.6252 0.1383 0.066 Uiso 1 1 calc R . .
C28 C 0.61323(16) 0.5118(3) 0.09846(14) 0.0525(9) Uani 1 1 d . . .
H28 H 0.5740 0.5391 0.0778 0.063 Uiso 1 1 calc R . .
C29 C 0.62726(15) 0.4217(2) 0.09295(11) 0.0433(7) Uani 1 1 d . . .
H29 H 0.5970 0.3861 0.0692 0.052 Uiso 1 1 calc R . .
C30 C 0.68607(14) 0.3824(2) 0.12230(10) 0.0331(6) Uani 1 1 d . . .
H30 H 0.6963 0.3201 0.1181 0.040 Uiso 1 1 calc R . .
C31 C 0.77723(12) 0.37539(15) 0.25779(8) 0.0215(4) Uani 1 1 d . . .
C32 C 0.70628(13) 0.37031(16) 0.26181(9) 0.0265(5) Uani 1 1 d . . .
H32 H 0.6713 0.3790 0.2330 0.032 Uiso 1 1 calc R . .
C33 C 0.68630(14) 0.35267(17) 0.30754(10) 0.0311(5) Uani 1 1 d . . .
H33 H 0.6376 0.3502 0.3102 0.037 Uiso 1 1 calc R . .
C34 C 0.73690(16) 0.33866(18) 0.34918(10) 0.0350(6) Uani 1 1 d . . .
H34 H 0.7230 0.3256 0.3804 0.042 Uiso 1 1 calc R . .
C35 C 0.80733(16) 0.3435(2) 0.34576(10) 0.0361(6) Uani 1 1 d . . .
H35 H 0.8419 0.3344 0.3747 0.043 Uiso 1 1 calc R . .
C36 C 0.82824(14) 0.36173(17) 0.30006(9) 0.0289(5) Uani 1 1 d . . .
H36 H 0.8770 0.3648 0.2977 0.035 Uiso 1 1 calc R . .
C37 C 0.87419(12) 0.14693(15) 0.07149(9) 0.0233(4) Uani 1 1 d . . .
C38 C 0.80986(13) 0.16258(18) 0.02968(10) 0.0300(5) Uani 1 1 d . . .
H38A H 0.7915 0.2240 0.0325 0.045 Uiso 1 1 calc R . .
H38B H 0.7729 0.1183 0.0331 0.045 Uiso 1 1 calc R . .
H38C H 0.8244 0.1554 -0.0030 0.045 Uiso 1 1 calc R . .
C39 C 0.90382(14) 0.05228(16) 0.06564(10) 0.0305(5) Uani 1 1 d . . .
H39A H 0.9435 0.0410 0.0927 0.046 Uiso 1 1 calc R . .
H39B H 0.9202 0.0480 0.0334 0.046 Uiso 1 1 calc R . .
H39C H 0.8668 0.0071 0.0670 0.046 Uiso 1 1 calc R . .
C40 C 1.010(2) 0.7875(7) 0.3560(6) 0.0438(13) Uani 0.753(9) 1 d PD A 1
H40A H 0.9653 0.7600 0.3621 0.053 Uiso 0.753(9) 1 calc PR A 1
H40B H 1.0345 0.7426 0.3377 0.053 Uiso 0.753(9) 1 calc PR A 1
Cl3 Cl 1.0635(4) 0.8123(3) 0.41363(19) 0.0429(5) Uani 0.753(9) 1 d PD A 1
Cl4 Cl 0.99138(10) 0.8852(2) 0.31899(11) 0.0511(6) Uani 0.753(9) 1 d PD A 1
C40' C 1.009(6) 0.777(2) 0.3540(19) 0.0438(13) Uani 0.247(9) 1 d PD A 5
H40C H 0.9650 0.7520 0.3628 0.053 Uiso 0.247(9) 1 calc PR A 5
H40D H 1.0356 0.7267 0.3417 0.053 Uiso 0.247(9) 1 calc PR A 5
Cl3' Cl 1.0602(12) 0.8236(12) 0.4079(6) 0.0429(5) Uani 0.247(9) 1 d PD A 5
Cl4' Cl 0.9879(3) 0.8577(6) 0.3061(3) 0.0511(6) Uani 0.247(9) 1 d PD A 5
C41 C 0.5000 0.6793(3) 0.2500 0.0444(10) Uani 1 2 d SD . .
H41A H 0.4634 0.7160 0.2289 0.053 Uiso 0.50 1 calc PR B .
H41B H 0.5419 0.7184 0.2600 0.053 Uiso 0.50 1 calc PR . .
Cl5 Cl 0.52309(14) 0.58971(19) 0.21521(12) 0.0859(10) Uani 0.50 1 d PD B -1
Cl6 Cl 0.46829(15) 0.6454(3) 0.30300(10) 0.0941(11) Uani 0.50 1 d PD B -1
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'
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
P2 Cu1 P1 117.92(2) . .
P2 Cu1 Cl2 107.94(2) . .
P1 Cu1 Cl2 112.211(19) . .
P2 Cu1 Cl1 109.34(2) . .
P1 Cu1 Cl1 104.31(2) . .
Cl2 Cu1 Cl1 104.18(2) . .
Cl1 Cu2 Cl1 174.41(4) 2_755 .
Cu2 Cl1 Cu1 85.29(2) . .
Cu1 Cl2 Cu1 137.07(4) . 2_755
C7 P1 C1 104.20(10) . .
C7 P1 C13 103.31(10) . .
C1 P1 C13 100.25(10) . .
C7 P1 Cu1 115.87(7) . .
C1 P1 Cu1 116.16(7) . .
C13 P1 Cu1 115.02(7) . .
C25 P2 C31 102.89(11) . .
C25 P2 C24 105.48(10) . .
C31 P2 C24 100.15(10) . .
C25 P2 Cu1 111.52(8) . .
C31 P2 Cu1 120.93(8) . .
C24 P2 Cu1 114.11(7) . .
C18 O1 C19 113.80(16) . .
C2 C1 C6 119.6(2) . .
C2 C1 P1 116.69(17) . .
C6 C1 P1 123.51(17) . .
C1 C2 C3 120.7(2) . .
C1 C2 H2 119.6 . .
C3 C2 H2 119.6 . .
C4 C3 C2 119.7(2) . .
C4 C3 H3 120.1 . .
C2 C3 H3 120.1 . .
C5 C4 C3 120.2(2) . .
C5 C4 H4 119.9 . .
C3 C4 H4 119.9 . .
C4 C5 C6 120.4(2) . .
C4 C5 H5 119.8 . .
C6 C5 H5 119.8 . .
C1 C6 C5 119.3(2) . .
C1 C6 H6 120.4 . .
C5 C6 H6 120.4 . .
C12 C7 C8 118.7(2) . .
C12 C7 P1 118.32(17) . .
C8 C7 P1 122.94(17) . .
C9 C8 C7 120.7(2) . .
C9 C8 H8 119.6 . .
C7 C8 H8 119.6 . .
C10 C9 C8 120.2(2) . .
C10 C9 H9 119.9 . .
C8 C9 H9 119.9 . .
C11 C10 C9 119.8(2) . .
C11 C10 H10 120.1 . .
C9 C10 H10 120.1 . .
C10 C11 C12 120.4(2) . .
C10 C11 H11 119.8 . .
C12 C11 H11 119.8 . .
C11 C12 C7 120.2(2) . .
C11 C12 H12 119.9 . .
C7 C12 H12 119.9 . .
C18 C13 C14 117.2(2) . .
C18 C13 P1 118.12(16) . .
C14 C13 P1 124.52(17) . .
C15 C14 C13 120.4(2) . .
C15 C14 H14 119.8 . .
C13 C14 H14 119.8 . .
C16 C15 C14 120.6(2) . .
C16 C15 H15 119.7 . .
C14 C15 H15 119.7 . .
C15 C16 C17 121.1(2) . .
C15 C16 H16 119.5 . .
C17 C16 H16 119.5 . .
C18 C17 C16 116.7(2) . .
C18 C17 C37 117.6(2) . .
C16 C17 C37 125.7(2) . .
O1 C18 C17 119.50(19) . .
O1 C18 C13 116.47(19) . .
C17 C18 C13 124.0(2) . .
O1 C19 C24 116.71(18) . .
O1 C19 C20 119.4(2) . .
C24 C19 C20 123.8(2) . .
C21 C20 C19 117.1(2) . .
C21 C20 C37 125.5(2) . .
C19 C20 C37 117.3(2) . .
C22 C21 C20 120.4(2) . .
C22 C21 H21 119.8 . .
C20 C21 H21 119.8 . .
C21 C22 C23 121.1(2) . .
C21 C22 H22 119.4 . .
C23 C22 H22 119.4 . .
C22 C23 C24 120.4(2) . .
C22 C23 H23 119.8 . .
C24 C23 H23 119.8 . .
C19 C24 C23 117.0(2) . .
C19 C24 P2 119.03(16) . .
C23 C24 P2 123.62(18) . .
C30 C25 C26 119.7(2) . .
C30 C25 P2 123.66(19) . .
C26 C25 P2 116.7(2) . .
C27 C26 C25 119.3(3) . .
C27 C26 H26 120.3 . .
C25 C26 H26 120.3 . .
C28 C27 C26 120.5(3) . .
C28 C27 H27 119.8 . .
C26 C27 H27 119.8 . .
C29 C28 C27 120.3(3) . .
C29 C28 H28 119.8 . .
C27 C28 H28 119.8 . .
C28 C29 C30 119.8(3) . .
C28 C29 H29 120.1 . .
C30 C29 H29 120.1 . .
C25 C30 C29 120.4(3) . .
C25 C30 H30 119.8 . .
C29 C30 H30 119.8 . .
C32 C31 C36 119.5(2) . .
C32 C31 P2 122.45(18) . .
C36 C31 P2 117.76(18) . .
C33 C32 C31 120.3(2) . .
C33 C32 H32 119.9 . .
C31 C32 H32 119.9 . .
C34 C33 C32 120.1(2) . .
C34 C33 H33 120.0 . .
C32 C33 H33 120.0 . .
C35 C34 C33 120.3(2) . .
C35 C34 H34 119.8 . .
C33 C34 H34 119.8 . .
C34 C35 C36 120.3(3) . .
C34 C35 H35 119.9 . .
C36 C35 H35 119.9 . .
C35 C36 C31 119.6(2) . .
C35 C36 H36 120.2 . .
C31 C36 H36 120.2 . .
C20 C37 C17 106.39(18) . .
C20 C37 C39 112.2(2) . .
C17 C37 C39 112.8(2) . .
C20 C37 C38 108.06(19) . .
C17 C37 C38 108.19(19) . .
C39 C37 C38 109.0(2) . .
C37 C38 H38A 109.5 . .
C37 C38 H38B 109.5 . .
H38A C38 H38B 109.5 . .
C37 C38 H38C 109.5 . .
H38A C38 H38C 109.5 . .
H38B C38 H38C 109.5 . .
C37 C39 H39A 109.5 . .
C37 C39 H39B 109.5 . .
H39A C39 H39B 109.5 . .
C37 C39 H39C 109.5 . .
H39A C39 H39C 109.5 . .
H39B C39 H39C 109.5 . .
Cl3 C40 Cl4 111.7(3) . .
Cl3 C40 H40A 109.3 . .
Cl4 C40 H40A 109.3 . .
Cl3 C40 H40B 109.3 . .
Cl4 C40 H40B 109.3 . .
H40A C40 H40B 107.9 . .
Cl3' C40' Cl4' 112.3(9) . .
Cl3' C40' H40C 109.1 . .
Cl4' C40' H40C 109.1 . .
Cl3' C40' H40D 109.1 . .
Cl4' C40' H40D 109.1 . .
H40C C40' H40D 107.9 . .
Cl5 C41 Cl6 113.1(3) . .
Cl5 C41 Cl6 113.1(3) 2_655 2_655
Cl5 C41 H41A 109.0 . .
Cl5 C41 H41A 120.8 2_655 .
Cl6 C41 H41A 109.0 . .
Cl6 C41 H41A 89.5 2_655 .
Cl5 C41 H41B 109.0 . .
Cl5 C41 H41B 124.7 2_655 .
Cl6 C41 H41B 109.0 . .
Cl6 C41 H41B 90.7 2_655 .
H41A C41 H41B 107.8 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 P2 2.2608(6) .
Cu1 P1 2.2680(7) .
Cu1 Cl2 2.3752(4) .
Cu1 Cl1 2.4551(7) .
Cu2 Cl1 2.1262(7) 2_755
Cu2 Cl1 2.1263(7) .
Cl2 Cu1 2.3753(4) 2_755
P1 C7 1.821(2) .
P1 C1 1.824(2) .
P1 C13 1.831(2) .
P2 C25 1.824(2) .
P2 C31 1.826(2) .
P2 C24 1.828(2) .
O1 C18 1.386(3) .
O1 C19 1.387(3) .
C1 C2 1.377(3) .
C1 C6 1.395(3) .
C2 C3 1.387(3) .
C2 H2 0.9500 .
C3 C4 1.383(4) .
C3 H3 0.9500 .
C4 C5 1.372(4) .
C4 H4 0.9500 .
C5 C6 1.400(3) .
C5 H5 0.9500 .
C6 H6 0.9500 .
C7 C12 1.393(3) .
C7 C8 1.394(3) .
C8 C9 1.384(3) .
C8 H8 0.9500 .
C9 C10 1.381(4) .
C9 H9 0.9500 .
C10 C11 1.381(4) .
C10 H10 0.9500 .
C11 C12 1.391(3) .
C11 H11 0.9500 .
C12 H12 0.9500 .
C13 C18 1.392(3) .
C13 C14 1.395(3) .
C14 C15 1.389(3) .
C14 H14 0.9500 .
C15 C16 1.381(3) .
C15 H15 0.9500 .
C16 C17 1.397(3) .
C16 H16 0.9500 .
C17 C18 1.390(3) .
C17 C37 1.516(3) .
C19 C24 1.394(3) .
C19 C20 1.395(3) .
C20 C21 1.395(3) .
C20 C37 1.515(3) .
C21 C22 1.384(4) .
C21 H21 0.9500 .
C22 C23 1.387(3) .
C22 H22 0.9500 .
C23 C24 1.397(3) .
C23 H23 0.9500 .
C25 C30 1.381(4) .
C25 C26 1.397(4) .
C26 C27 1.389(4) .
C26 H26 0.9500 .
C27 C28 1.382(5) .
C27 H27 0.9500 .
C28 C29 1.369(5) .
C28 H28 0.9500 .
C29 C30 1.395(4) .
C29 H29 0.9500 .
C30 H30 0.9500 .
C31 C32 1.387(3) .
C31 C36 1.393(3) .
C32 C33 1.383(3) .
C32 H32 0.9500 .
C33 C34 1.377(4) .
C33 H33 0.9500 .
C34 C35 1.373(4) .
C34 H34 0.9500 .
C35 C36 1.392(4) .
C35 H35 0.9500 .
C36 H36 0.9500 .
C37 C39 1.526(3) .
C37 C38 1.549(3) .
C38 H38A 0.9800 .
C38 H38B 0.9800 .
C38 H38C 0.9800 .
C39 H39A 0.9800 .
C39 H39B 0.9800 .
C39 H39C 0.9800 .
C40 Cl3 1.759(4) .
C40 Cl4 1.759(5) .
C40 H40A 0.9900 .
C40 H40B 0.9900 .
C40' Cl3' 1.758(8) .
C40' Cl4' 1.758(8) .
C40' H40C 0.9900 .
C40' H40D 0.9900 .
C41 Cl5 1.724(4) .
C41 Cl5 1.724(4) 2_655
C41 Cl6 1.727(3) .
C41 Cl6 1.727(3) 2_655
C41 H41A 0.9900 .
C41 H41B 0.9900 .
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
Cl1 Cu2 Cl1 Cu1 159.273(16) 2_755 .
P2 Cu1 Cl1 Cu2 143.21(2) . .
P1 Cu1 Cl1 Cu2 -89.80(2) . .
Cl2 Cu1 Cl1 Cu2 28.03(2) . .
P2 Cu1 Cl2 Cu1 -136.62(2) . 2_755
P1 Cu1 Cl2 Cu1 91.78(2) . 2_755
Cl1 Cu1 Cl2 Cu1 -20.460(17) . 2_755
P2 Cu1 P1 C7 56.39(8) . .
Cl2 Cu1 P1 C7 -177.24(8) . .
Cl1 Cu1 P1 C7 -65.08(8) . .
P2 Cu1 P1 C1 179.20(8) . .
Cl2 Cu1 P1 C1 -54.43(8) . .
Cl1 Cu1 P1 C1 57.73(8) . .
P2 Cu1 P1 C13 -64.19(8) . .
Cl2 Cu1 P1 C13 62.18(8) . .
Cl1 Cu1 P1 C13 174.34(8) . .
P1 Cu1 P2 C25 -55.93(9) . .
Cl2 Cu1 P2 C25 175.66(8) . .
Cl1 Cu1 P2 C25 62.92(9) . .
P1 Cu1 P2 C31 -176.98(9) . .
Cl2 Cu1 P2 C31 54.61(9) . .
Cl1 Cu1 P2 C31 -58.13(9) . .
P1 Cu1 P2 C24 63.46(8) . .
Cl2 Cu1 P2 C24 -64.95(8) . .
Cl1 Cu1 P2 C24 -177.69(8) . .
C7 P1 C1 C2 164.11(18) . .
C13 P1 C1 C2 -89.21(19) . .
Cu1 P1 C1 C2 35.4(2) . .
C7 P1 C1 C6 -20.5(2) . .
C13 P1 C1 C6 86.2(2) . .
Cu1 P1 C1 C6 -149.21(17) . .
C6 C1 C2 C3 -2.9(4) . .
P1 C1 C2 C3 172.74(19) . .
C1 C2 C3 C4 1.3(4) . .
C2 C3 C4 C5 0.9(4) . .
C3 C4 C5 C6 -1.4(4) . .
C2 C1 C6 C5 2.3(3) . .
P1 C1 C6 C5 -173.00(17) . .
C4 C5 C6 C1 -0.1(3) . .
C1 P1 C7 C12 -96.39(19) . .
C13 P1 C7 C12 159.22(18) . .
Cu1 P1 C7 C12 32.5(2) . .
C1 P1 C7 C8 83.6(2) . .
C13 P1 C7 C8 -20.8(2) . .
Cu1 P1 C7 C8 -147.46(17) . .
C12 C7 C8 C9 0.8(3) . .
P1 C7 C8 C9 -179.18(18) . .
C7 C8 C9 C10 -1.1(4) . .
C8 C9 C10 C11 0.8(4) . .
C9 C10 C11 C12 -0.3(4) . .
C10 C11 C12 C7 0.1(4) . .
C8 C7 C12 C11 -0.3(4) . .
P1 C7 C12 C11 179.7(2) . .
C7 P1 C13 C18 -81.09(18) . .
C1 P1 C13 C18 171.51(17) . .
Cu1 P1 C13 C18 46.15(19) . .
C7 P1 C13 C14 103.7(2) . .
C1 P1 C13 C14 -3.7(2) . .
Cu1 P1 C13 C14 -129.07(17) . .
C18 C13 C14 C15 0.5(3) . .
P1 C13 C14 C15 175.72(17) . .
C13 C14 C15 C16 -0.6(3) . .
C14 C15 C16 C17 0.4(3) . .
C15 C16 C17 C18 -0.2(3) . .
C15 C16 C17 C37 179.0(2) . .
C19 O1 C18 C17 38.8(3) . .
C19 O1 C18 C13 -140.59(19) . .
C16 C17 C18 O1 -179.29(19) . .
C37 C17 C18 O1 1.5(3) . .
C16 C17 C18 C13 0.1(3) . .
C37 C17 C18 C13 -179.2(2) . .
C14 C13 C18 O1 179.15(18) . .
P1 C13 C18 O1 3.6(3) . .
C14 C13 C18 C17 -0.2(3) . .
P1 C13 C18 C17 -175.77(17) . .
C18 O1 C19 C24 141.72(19) . .
C18 O1 C19 C20 -37.0(3) . .
O1 C19 C20 C21 176.47(19) . .
C24 C19 C20 C21 -2.2(3) . .
O1 C19 C20 C37 -4.8(3) . .
C24 C19 C20 C37 176.6(2) . .
C19 C20 C21 C22 1.6(3) . .
C37 C20 C21 C22 -177.1(2) . .
C20 C21 C22 C23 0.6(4) . .
C21 C22 C23 C24 -2.5(4) . .
O1 C19 C24 C23 -178.24(18) . .
C20 C19 C24 C23 0.4(3) . .
O1 C19 C24 P2 -4.5(3) . .
C20 C19 C24 P2 174.23(17) . .
C22 C23 C24 C19 1.9(3) . .
C22 C23 C24 P2 -171.58(18) . .
C25 P2 C24 C19 77.45(19) . .
C31 P2 C24 C19 -176.01(17) . .
Cu1 P2 C24 C19 -45.30(18) . .
C25 P2 C24 C23 -109.19(19) . .
C31 P2 C24 C23 -2.7(2) . .
Cu1 P2 C24 C23 128.06(17) . .
C31 P2 C25 C30 -103.7(2) . .
C24 P2 C25 C30 0.8(2) . .
Cu1 P2 C25 C30 125.2(2) . .
C31 P2 C25 C26 76.5(2) . .
C24 P2 C25 C26 -178.95(19) . .
Cu1 P2 C25 C26 -54.6(2) . .
C30 C25 C26 C27 0.7(4) . .
P2 C25 C26 C27 -179.5(2) . .
C25 C26 C27 C28 -1.5(5) . .
C26 C27 C28 C29 2.2(5) . .
C27 C28 C29 C30 -1.9(5) . .
C26 C25 C30 C29 -0.5(4) . .
P2 C25 C30 C29 179.7(2) . .
C28 C29 C30 C25 1.1(4) . .
C25 P2 C31 C32 20.7(2) . .
C24 P2 C31 C32 -87.9(2) . .
Cu1 P2 C31 C32 145.86(17) . .
C25 P2 C31 C36 -165.56(19) . .
C24 P2 C31 C36 85.82(19) . .
Cu1 P2 C31 C36 -40.4(2) . .
C36 C31 C32 C33 0.6(4) . .
P2 C31 C32 C33 174.25(19) . .
C31 C32 C33 C34 -1.0(4) . .
C32 C33 C34 C35 1.0(4) . .
C33 C34 C35 C36 -0.6(4) . .
C34 C35 C36 C31 0.2(4) . .
C32 C31 C36 C35 -0.2(4) . .
P2 C31 C36 C35 -174.2(2) . .
C21 C20 C37 C17 -140.4(2) . .
C19 C20 C37 C17 40.9(3) . .
C21 C20 C37 C39 -16.6(3) . .
C19 C20 C37 C39 164.8(2) . .
C21 C20 C37 C38 103.6(3) . .
C19 C20 C37 C38 -75.0(2) . .
C18 C17 C37 C20 -39.4(3) . .
C16 C17 C37 C20 141.5(2) . .
C18 C17 C37 C39 -162.8(2) . .
C16 C17 C37 C39 18.1(3) . .
C18 C17 C37 C38 76.5(3) . .
C16 C17 C37 C38 -102.6(3) . .
