#------------------------------------------------------------------------------
#$Date: 2016-03-21 01:21:50 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178377 $
#$URL: svn://www.crystallography.net/cod/cif/4/00/16/4001621.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_4001621
loop_
_publ_author_name
'Tan, Xin'
'Li, Lei'
'Zhang, Jianyong'
'Han, Xiaorui'
'Jiang, Long'
'Li, Fuwei'
'Su, Cheng-Yong'
_publ_section_title
;
 Three-Dimensional Phosphine Metal--Organic Frameworks Assembled from
 Cu(I) and Pyridyl Diphosphine
;
_journal_issue                   3
_journal_name_full               'Chemistry of Materials'
_journal_page_first              480
_journal_paper_doi               10.1021/cm202608f
_journal_volume                  24
_journal_year                    2012
_chemical_formula_sum            'C73 H57 Br2 Cl9 Cu2 N2 P4'
_chemical_formula_weight         1692.04
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           154
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'P 32 2"'
_symmetry_space_group_name_H-M   'P 32 2 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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   18.5561(4)
_cell_length_b                   18.5561(4)
_cell_length_c                   21.2628(5)
_cell_measurement_reflns_used    6175
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      67.411
_cell_measurement_theta_min      2.872
_cell_volume                     6340.5(2)
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_collection       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0300
_diffrn_reflns_av_sigmaI/netI    0.0402
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            13013
_diffrn_reflns_theta_full        62.38
_diffrn_reflns_theta_max         62.38
_diffrn_reflns_theta_min         3.45
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.354
_exptl_absorpt_correction_T_max  0.5006
_exptl_absorpt_correction_T_min  0.2965
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.329
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2550
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.813
_refine_diff_density_min         -0.837
_refine_diff_density_rms         0.109
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.04(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     536
_refine_ls_number_reflns         6509
_refine_ls_number_restraints     42
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.1139
_refine_ls_R_factor_gt           0.1041
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0125P)²+44.8310P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2175
_refine_ls_wR_factor_ref         0.2221
_reflns_number_gt                5655
_reflns_number_total             6509
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm202608f_si_002.cif
_cod_data_source_block           CuL-Br
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal'
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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P3(2)21
_cod_database_code               4001621
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z+2/3'
'-x+y, -x, z+1/3'
'y, x, -z'
'x-y, -y, -z+1/3'
'-x, -x+y, -z+2/3'
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
Br1 Br 0.1648(2) 0.78871(17) 0.96488(15) 0.1961(14) Uani 1 1 d . A .
C1 C 0.2445(7) 0.5969(8) 0.8958(4) 0.064(3) Uani 1 1 d . . .
C2 C 0.2906(7) 0.5626(8) 0.8748(4) 0.070(3) Uani 1 1 d . A .
H2 H 0.3355 0.5674 0.8994 0.083 Uiso 1 1 calc R . .
C3 C 0.2714(8) 0.5196(8) 0.8156(4) 0.071(3) Uani 1 1 d . . .
C4 C 0.2046(7) 0.5142(8) 0.7827(4) 0.062(3) Uani 1 1 d . A .
H4 H 0.1895 0.4850 0.7438 0.075 Uiso 1 1 calc R . .
C5 C 0.1608(6) 0.5481(7) 0.8028(4) 0.053(2) Uani 1 1 d . . .
C6 C 0.1800(6) 0.5909(7) 0.8597(4) 0.060(3) Uani 1 1 d . A .
H6 H 0.1488 0.6158 0.8736 0.072 Uiso 1 1 calc R . .
C7 C 0.0873(6) 0.5411(7) 0.7654(4) 0.054(3) Uani 1 1 d . A .
C8 C 0.0353(6) 0.4680(7) 0.7318(4) 0.055(3) Uani 1 1 d . . .
H8 H 0.0449 0.4223 0.7320 0.066 Uiso 1 1 calc R A .
C9 C -0.0285(7) 0.4649(7) 0.6994(4) 0.063(3) Uani 1 1 d . A .
H9 H -0.0625 0.4157 0.6760 0.076 Uiso 1 1 calc R . .
C10 C 0.0010(7) 0.5928(8) 0.7302(4) 0.060(3) Uani 1 1 d . A .
H10 H -0.0118 0.6364 0.7305 0.072 Uiso 1 1 calc R . .
C11 C 0.0695(7) 0.6044(7) 0.7640(4) 0.061(3) Uani 1 1 d . . .
H11 H 0.1035 0.6551 0.7857 0.074 Uiso 1 1 calc R A .
C12 C 0.2820(8) 0.5774(10) 1.0226(4) 0.076(4) Uani 1 1 d . . .
C13 C 0.3338(9) 0.6094(10) 1.0769(4) 0.091(4) Uani 1 1 d . A .
H13 H 0.3620 0.6676 1.0846 0.109 Uiso 1 1 calc R . .
C14 C 0.3441(11) 0.5599(12) 1.1175(6) 0.114(6) Uani 1 1 d . . .
H14 H 0.3818 0.5826 1.1518 0.136 Uiso 1 1 calc R A .
C15 C 0.2993(10) 0.4771(13) 1.1085(6) 0.106(5) Uani 1 1 d . A .
H15 H 0.3016 0.4411 1.1392 0.127 Uiso 1 1 calc R . .
C16 C 0.2508(10) 0.4432(11) 1.0565(5) 0.098(5) Uani 1 1 d . . .
H16 H 0.2244 0.3852 1.0483 0.118 Uiso 1 1 calc R A .
C17 C 0.2411(8) 0.4978(9) 1.0150(5) 0.071(3) Uani 1 1 d . A .
H17 H 0.2033 0.4751 0.9808 0.085 Uiso 1 1 calc R . .
C19 C 0.3561(6) 0.8188(7) 0.9404(6) 0.048(5) Uani 0.51(2) 1 d PGU A 1
H19A H 0.3043 0.8174 0.9381 0.058 Uiso 0.51(2) 1 calc PR A 1
C20 C 0.4292(8) 0.8909(6) 0.9244(6) 0.047(5) Uani 0.51(2) 1 d PGU A 1
H20A H 0.4274 0.9389 0.9112 0.057 Uiso 0.51(2) 1 calc PR A 1
C21 C 0.5050(6) 0.8928(7) 0.9278(6) 0.051(5) Uani 0.51(2) 1 d PGU A 1
H21A H 0.5549 0.9421 0.9169 0.061 Uiso 0.51(2) 1 calc PR A 1
C22 C 0.5076(6) 0.8227(9) 0.9472(8) 0.062(6) Uani 0.51(2) 1 d PGU A 1
H22A H 0.5594 0.8240 0.9496 0.075 Uiso 0.51(2) 1 calc PR A 1
C23 C 0.4345(8) 0.7505(7) 0.9632(8) 0.069(8) Uani 0.51(2) 1 d PGU A 1
H23A H 0.4363 0.7026 0.9765 0.082 Uiso 0.51(2) 1 calc PR A 1
C18 C 0.3587(7) 0.7486(6) 0.9598(7) 0.041(5) Uani 0.51(2) 1 d PGDU A 1
P1 P 0.26405(18) 0.6487(2) 0.97325(10) 0.0658(8) Uani 0.51(2) 1 d PDU A 1
C21' C 0.5280(8) 0.8618(12) 0.9371(8) 0.073(8) Uani 0.49(2) 1 d PGU A 2
H21B H 0.5810 0.9087 0.9286 0.087 Uiso 0.49(2) 1 calc PR A 2
C20' C 0.5216(7) 0.7862(15) 0.9532(8) 0.129(18) Uani 0.49(2) 1 d PG A 2
H20B H 0.5702 0.7815 0.9557 0.155 Uiso 0.49(2) 1 calc PR A 2
C19' C 0.4440(9) 0.7174(12) 0.9657(8) 0.101(12) Uani 0.49(2) 1 d PG A 2
H19B H 0.4396 0.6658 0.9767 0.121 Uiso 0.49(2) 1 calc PR A 2
C18' C 0.3729(6) 0.7243(10) 0.9620(8) 0.056(6) Uani 0.49(2) 1 d PGDU A 2
C23' C 0.3793(8) 0.7999(11) 0.9459(8) 0.067(7) Uani 0.49(2) 1 d PGU A 2
H23B H 0.3307 0.8046 0.9434 0.081 Uiso 0.49(2) 1 calc PR A 2
C22' C 0.4569(12) 0.8686(9) 0.9334(8) 0.077(8) Uani 0.49(2) 1 d PGU A 2
H22B H 0.4613 0.9203 0.9224 0.092 Uiso 0.49(2) 1 calc PR A 2
P1' P 0.26405(18) 0.6487(2) 0.97325(10) 0.0658(8) Uani 0.49(2) 1 d PDU A 2
C24 C 0.2783(10) 0.3701(11) 0.8097(6) 0.094(5) Uani 1 1 d . . .
C25 C 0.2459(13) 0.3492(13) 0.8722(7) 0.147(9) Uani 1 1 d . A .
H25 H 0.2477 0.3904 0.8997 0.176 Uiso 1 1 calc R . .
C26 C 0.2107(15) 0.2649(16) 0.8921(10) 0.158(10) Uani 1 1 d . . .
H26 H 0.1880 0.2495 0.9332 0.189 Uiso 1 1 calc R A .
C27 C 0.2093(16) 0.2077(16) 0.8539(13) 0.182(12) Uani 1 1 d . A .
H27 H 0.1887 0.1530 0.8697 0.218 Uiso 1 1 calc R . .
C28 C 0.2364(13) 0.2239(12) 0.7922(10) 0.136(7) Uani 1 1 d . . .
H28 H 0.2309 0.1810 0.7648 0.163 Uiso 1 1 calc R A .
C29 C 0.2705(11) 0.3023(13) 0.7731(8) 0.119(6) Uani 1 1 d . A .
H29 H 0.2915 0.3142 0.7314 0.143 Uiso 1 1 calc R . .
C30 C 0.4263(10) 0.5195(11) 0.8269(5) 0.083(4) Uani 1 1 d . . .
C31 C 0.4814(10) 0.5996(14) 0.8158(6) 0.115(6) Uani 1 1 d . A .
H31 H 0.4676 0.6283 0.7854 0.138 Uiso 1 1 calc R . .
C32 C 0.5587(11) 0.6437(11) 0.8467(8) 0.118(3) Uani 1 1 d U . .
H32 H 0.5974 0.6989 0.8340 0.141 Uiso 1 1 calc R A .
C33 C 0.5779(11) 0.6091(11) 0.8931(8) 0.117(3) Uani 1 1 d U A .
H33 H 0.6264 0.6389 0.9182 0.141 Uiso 1 1 calc R . .
C34 C 0.5218(11) 0.5265(11) 0.9018(8) 0.116(3) Uani 1 1 d U . .
H34 H 0.5372 0.4975 0.9307 0.139 Uiso 1 1 calc R A .
C35 C 0.4434(11) 0.4796(11) 0.8726(7) 0.110(3) Uani 1 1 d U A .
H35 H 0.4053 0.4237 0.8843 0.132 Uiso 1 1 calc R . .
C36 C 0.8616(12) 0.1636(11) 0.2088(13) 0.225(5) Uani 0.45 1 d PDU B 1
H36A H 0.8332 0.1434 0.1672 0.270 Uiso 0.45 1 calc PR B 1
Cl1 Cl 0.8344(10) 0.2323(10) 0.2286(8) 0.216(5) Uani 0.45 1 d PDU B 1
Cl2 Cl 0.8186(11) 0.0774(9) 0.2512(9) 0.240(5) Uani 0.45 1 d PDU B 1
Cl3 Cl 0.9610(9) 0.2017(11) 0.1898(8) 0.225(5) Uani 0.45 1 d PDU B 1
C36' C 0.8944(17) 0.060(2) 0.2255(12) 0.251(6) Uani 0.25 1 d PDU . 2
H36B H 0.8879 0.0028 0.2239 0.301 Uiso 0.25 1 calc PR . 2
Cl1' Cl 0.9694(18) 0.112(2) 0.1736(13) 0.257(7) Uani 0.25 1 d PDU . 2
Cl2' Cl 0.8012(16) 0.042(2) 0.2045(15) 0.250(6) Uani 0.25 1 d PDU . 2
Cl3' Cl 0.921(2) 0.087(2) 0.2997(11) 0.260(7) Uani 0.25 1 d PDU . 2
C37 C 0.980(2) 0.2174(17) 0.9963(12) 0.282(5) Uani 0.35 1 d PDU C 1
H37A H 0.9195 0.1937 1.0060 0.338 Uiso 0.35 1 calc PR C 1
Cl4 Cl 0.998(2) 0.1429(16) 1.0200(13) 0.287(6) Uani 0.35 1 d PDU C 1
Cl5 Cl 0.984(2) 0.234(2) 0.9194(11) 0.277(6) Uani 0.35 1 d PDU C 1
Cl6 Cl 1.025(2) 0.3028(16) 1.0401(12) 0.280(6) Uani 0.35 1 d PDU C 1
C37' C 1.0239(18) 0.2155(14) 0.9514(11) 0.283(5) Uani 0.45 1 d PDU D 2
H37B H 1.0759 0.2367 0.9259 0.339 Uiso 0.45 1 calc PR D 2
Cl4' Cl 1.0498(14) 0.2898(12) 1.0046(10) 0.280(6) Uani 0.45 1 d PDU D 2
Cl5' Cl 0.9547(17) 0.2076(16) 0.8988(11) 0.277(6) Uani 0.45 1 d PDU D 2
Cl6' Cl 1.0096(17) 0.1251(13) 0.9787(11) 0.290(6) Uani 0.45 1 d PDU D 2
Cu1 Cu 0.15713(10) 0.66498(11) 1.00951(6) 0.0688(5) Uani 1 1 d . . .
N1 N -0.0483(5) 0.5247(6) 0.6972(3) 0.060(2) Uani 1 1 d . . .
P2 P 0.3308(2) 0.4748(2) 0.78206(11) 0.0729(8) Uani 1 1 d . A .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 '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
C2 C1 C6 119.9(9) . .
C2 C1 P1 121.7(8) . .
C6 C1 P1 118.3(8) . .
C1 C2 C3 120.3(10) . .
C1 C2 H2 119.9 . .
C3 C2 H2 119.9 . .
C4 C3 C2 116.6(11) . .
C4 C3 P2 119.5(8) . .
C2 C3 P2 123.9(9) . .
C5 C4 C3 122.9(10) . .
C5 C4 H4 118.5 . .
C3 C4 H4 118.5 . .
C4 C5 C6 120.6(10) . .
C4 C5 C7 121.8(9) . .
C6 C5 C7 117.6(9) . .
C1 C6 C5 119.6(10) . .
C1 C6 H6 120.2 . .
C5 C6 H6 120.2 . .
C11 C7 C8 118.3(9) . .
C11 C7 C5 121.8(10) . .
C8 C7 C5 119.9(10) . .
C9 C8 C7 117.8(10) . .
C9 C8 H8 121.1 . .
C7 C8 H8 121.1 . .
N1 C9 C8 125.7(10) . .
N1 C9 H9 117.1 . .
C8 C9 H9 117.1 . .
N1 C10 C11 124.4(11) . .
N1 C10 H10 117.8 . .
C11 C10 H10 117.8 . .
C7 C11 C10 118.4(11) . .
C7 C11 H11 120.8 . .
C10 C11 H11 120.8 . .
C17 C12 C13 117.9(13) . .
C17 C12 P1 122.3(9) . .
C13 C12 P1 119.1(12) . .
C14 C13 C12 122.1(15) . .
C14 C13 H13 118.9 . .
C12 C13 H13 118.9 . .
C13 C14 C15 118.2(14) . .
C13 C14 H14 120.9 . .
C15 C14 H14 120.9 . .
C14 C15 C16 122.0(15) . .
C14 C15 H15 119.0 . .
C16 C15 H15 119.0 . .
C15 C16 C17 117.7(16) . .
C15 C16 H16 121.2 . .
C17 C16 H16 121.2 . .
C12 C17 C16 121.7(13) . .
C12 C17 H17 119.2 . .
C16 C17 H17 119.2 . .
C20 C19 C18 120.0 . .
C20 C19 H19A 120.0 . .
C18 C19 H19A 120.0 . .
C21 C20 C19 120.0 . .
C21 C20 H20A 120.0 . .
C19 C20 H20A 120.0 . .
C20 C21 C22 120.0 . .
C20 C21 H21A 120.0 . .
C22 C21 H21A 120.0 . .
C23 C22 C21 120.0 . .
C23 C22 H22A 120.0 . .
C21 C22 H22A 120.0 . .
C22 C23 C18 120.0 . .
C22 C23 H23A 120.0 . .
C18 C23 H23A 120.0 . .
C23 C18 C19 120.0 . .
C23 C18 P1 117.7(8) . .
C19 C18 P1 122.0(8) . .
C18 P1 C12 112.9(7) . .
C18 P1 C1 103.1(6) . .
C12 P1 C1 101.1(5) . .
C18 P1 Cu1 112.1(5) . .
C12 P1 Cu1 112.5(4) . .
C1 P1 Cu1 114.3(4) . .
C20' C21' C22' 120.0 . .
C20' C21' H21B 120.0 . .
C22' C21' H21B 120.0 . .
C19' C20' C21' 120.0 . .
C19' C20' H20B 120.0 . .
C21' C20' H20B 120.0 . .
C18' C19' C20' 120.0 . .
C18' C19' H19B 120.0 . .
C20' C19' H19B 120.0 . .
C23' C18' C19' 120.0 . .
C18' C23' C22' 120.0 . .
C18' C23' H23B 120.0 . .
C22' C23' H23B 120.0 . .
C23' C22' C21' 120.0 . .
C23' C22' H22B 120.0 . .
C21' C22' H22B 120.0 . .
C29 C24 C25 115.1(15) . .
C29 C24 P2 122.8(10) . .
C25 C24 P2 122.0(14) . .
C26 C25 C24 118.3(18) . .
C26 C25 H25 120.8 . .
C24 C25 H25 120.8 . .
C27 C26 C25 120.8(18) . .
C27 C26 H26 119.6 . .
C25 C26 H26 119.6 . .
C26 C27 C28 123(2) . .
C26 C27 H27 118.4 . .
C28 C27 H27 118.4 . .
C29 C28 C27 117(2) . .
C29 C28 H28 121.6 . .
C27 C28 H28 121.6 . .
C28 C29 C24 125.7(16) . .
C28 C29 H29 117.1 . .
C24 C29 H29 117.1 . .
C31 C30 C35 118.5(16) . .
C31 C30 P2 116.4(10) . .
C35 C30 P2 125.0(14) . .
C30 C31 C32 123.5(16) . .
C30 C31 H31 118.2 . .
C32 C31 H31 118.2 . .
C33 C32 C31 120.8(18) . .
C33 C32 H32 119.6 . .
C31 C32 H32 119.6 . .
C32 C33 C34 114.0(18) . .
C32 C33 H33 123.0 . .
C34 C33 H33 123.0 . .
C33 C34 C35 127.2(17) . .
C33 C34 H34 116.4 . .
C35 C34 H34 116.4 . .
C30 C35 C34 115.5(17) . .
C30 C35 H35 122.3 . .
C34 C35 H35 122.3 . .
Cl1 C36 Cl2 115.0(10) . .
Cl1 C36 Cl3 116.1(10) . .
Cl2 C36 Cl3 116.1(10) . .
Cl1 C36 H36A 102.1 . .
Cl2 C36 H36A 102.1 . .
Cl3 C36 H36A 102.1 . .
Cl2' C36' Cl1' 115.2(10) . .
Cl2' C36' Cl3' 115.8(10) . .
Cl1' C36' Cl3' 114.9(10) . .
Cl2' C36' H36B 102.7 . .
Cl1' C36' H36B 102.7 . .
Cl3' C36' H36B 102.7 . .
C36' Cl2' Cl2' 108.4(14) . 5
Cl4 C37 Cl6 114.4(10) . .
Cl4 C37 Cl5 116.3(10) . .
Cl6 C37 Cl5 115.1(10) . .
Cl4 C37 H37A 102.8 . .
Cl6 C37 H37A 102.8 . .
Cl5 C37 H37A 102.8 . .
Cl5' C37' Cl4' 115.1(10) . .
Cl5' C37' Cl6' 114.9(10) . .
Cl4' C37' Cl6' 115.7(10) . .
Cl5' C37' H37B 102.8 . .
Cl4' C37' H37B 102.8 . .
Cl6' C37' H37B 102.8 . .
N1 Cu1 P2 111.1(2) 6_556 3_565
N1 Cu1 P1 107.9(3) 6_556 .
P2 Cu1 P1 117.02(12) 3_565 .
N1 Cu1 Br1 101.0(3) 6_556 .
P2 Cu1 Br1 108.20(14) 3_565 .
P1 Cu1 Br1 110.46(13) . .
C10 N1 C9 115.3(10) . .
C10 N1 Cu1 121.1(8) . 6_556
C9 N1 Cu1 122.9(7) . 6_556
C24 P2 C30 101.6(7) . .
C24 P2 C3 104.0(6) . .
C30 P2 C3 105.2(6) . .
C24 P2 Cu1 116.3(5) . 2_664
C30 P2 Cu1 120.1(4) . 2_664
C3 P2 Cu1 108.0(3) . 2_664
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Br1 Cu1 2.422(3) .
C1 C2 1.373(15) .
C1 C6 1.377(14) .
C1 P1 1.849(9) .
C2 C3 1.435(15) .
C2 H2 0.9500 .
C3 C4 1.385(15) .
C3 P2 1.824(12) .
C4 C5 1.322(14) .
C4 H4 0.9500 .
C5 C6 1.394(13) .
C5 C7 1.527(13) .
C6 H6 0.9500 .
C7 C11 1.370(14) .
C7 C8 1.404(14) .
C8 C9 1.347(14) .
C8 H8 0.9500 .
C9 N1 1.334(13) .
C9 H9 0.9500 .
C10 N1 1.330(13) .
C10 C11 1.381(14) .
C10 H10 0.9500 .
C11 H11 0.9500 .
C12 C17 1.289(17) .
C12 C13 1.428(15) .
C12 P1 1.847(14) .
C13 C14 1.34(2) .
C13 H13 0.9500 .
C14 C15 1.35(2) .
C14 H14 0.9500 .
C15 C16 1.364(19) .
C15 H15 0.9500 .
C16 C17 1.422(17) .
C16 H16 0.9500 .
C17 H17 0.9500 .
C19 C20 1.3900 .
C19 C18 1.3900 .
C19 H19A 0.9500 .
C20 C21 1.3900 .
C20 H20A 0.9500 .
C21 C22 1.3900 .
C21 H21A 0.9500 .
C22 C23 1.3900 .
C22 H22A 0.9500 .
C23 C18 1.3900 .
C23 H23A 0.9500 .
C18 P1 1.829(7) .
P1 Cu1 2.285(4) .
C21' C20' 1.3900 .
C21' C22' 1.3900 .
C21' H21B 0.9500 .
C20' C19' 1.3900 .
C20' H20B 0.9500 .
C19' C18' 1.3900 .
C19' H19B 0.9500 .
C18' C23' 1.3900 .
C23' C22' 1.3900 .
C23' H23B 0.9500 .
C22' H22B 0.9500 .
C24 C29 1.43(2) .
C24 C25 1.429(17) .
C24 P2 1.782(16) .
C25 C26 1.43(3) .
C25 H25 0.9500 .
C26 C27 1.33(3) .
C26 H26 0.9500 .
C27 C28 1.38(3) .
C27 H27 0.9500 .
C28 C29 1.33(2) .
C28 H28 0.9500 .
C29 H29 0.9500 .
C30 C31 1.34(2) .
C30 C35 1.352(18) .
C30 P2 1.809(15) .
C31 C32 1.41(2) .
C31 H31 0.9500 .
C32 C33 1.32(2) .
C32 H32 0.9500 .
C33 C34 1.37(2) .
C33 H33 0.9500 .
C34 C35 1.41(2) .
C34 H34 0.9500 .
C35 H35 0.9500 .
C36 Cl1 1.644(10) .
C36 Cl2 1.654(10) .
C36 Cl3 1.662(10) .
C36 H36A 1.0000 .
C36' Cl2' 1.654(10) .
C36' Cl1' 1.656(10) .
C36' Cl3' 1.657(10) .
C36' H36B 1.0000 .
Cl2' Cl2' 2.10(6) 5
C37 Cl4 1.656(10) .
C37 Cl6 1.658(10) .
C37 Cl5 1.659(10) .
C37 H37A 1.0000 .
C37' Cl5' 1.653(10) .
C37' Cl4' 1.658(10) .
C37' Cl6' 1.666(10) .
C37' H37B 1.0000 .
Cu1 N1 2.065(9) 6_556
Cu1 P2 2.270(3) 3_565
N1 Cu1 2.065(9) 6_556
P2 Cu1 2.270(3) 2_664
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_4
C6 C1 C2 C3 -0.7(18) .
P1 C1 C2 C3 177.2(9) .
C1 C2 C3 C4 -0.8(18) .
C1 C2 C3 P2 177.8(9) .
C2 C3 C4 C5 1.5(18) .
P2 C3 C4 C5 -177.2(9) .
C3 C4 C5 C6 -0.6(18) .
C3 C4 C5 C7 -179.9(10) .
C2 C1 C6 C5 1.6(17) .
P1 C1 C6 C5 -176.4(8) .
C4 C5 C6 C1 -0.9(16) .
C7 C5 C6 C1 178.4(10) .
C4 C5 C7 C11 -144.9(11) .
C6 C5 C7 C11 35.8(14) .
C4 C5 C7 C8 35.7(14) .
C6 C5 C7 C8 -143.6(9) .
C11 C7 C8 C9 0.9(14) .
C5 C7 C8 C9 -179.8(9) .
C7 C8 C9 N1 -1.5(16) .
C8 C7 C11 C10 0.7(14) .
C5 C7 C11 C10 -178.7(8) .
N1 C10 C11 C7 -1.8(15) .
C17 C12 C13 C14 4(2) .
P1 C12 C13 C14 174.5(12) .
C12 C13 C14 C15 -5(2) .
C13 C14 C15 C16 6(3) .
C14 C15 C16 C17 -7(2) .
C13 C12 C17 C16 -4.3(18) .
P1 C12 C17 C16 -174.9(9) .
C15 C16 C17 C12 6(2) .
C18 C19 C20 C21 0.0 .
C19 C20 C21 C22 0.0 .
C20 C21 C22 C23 0.0 .
C21 C22 C23 C18 0.0 .
C22 C23 C18 C19 0.0 .
C22 C23 C18 P1 173.5(10) .
C20 C19 C18 C23 0.0 .
C20 C19 C18 P1 -173.2(10) .
C23 C18 P1 C12 25.7(9) .
C19 C18 P1 C12 -160.9(8) .
C23 C18 P1 C1 -82.5(8) .
C19 C18 P1 C1 90.9(9) .
C23 C18 P1 Cu1 154.1(6) .
C19 C18 P1 Cu1 -32.5(9) .
C17 C12 P1 C18 -146.7(10) .
C13 C12 P1 C18 42.8(11) .
C17 C12 P1 C1 -37.2(11) .
C13 C12 P1 C1 152.3(9) .
C17 C12 P1 Cu1 85.2(10) .
C13 C12 P1 Cu1 -85.3(10) .
C2 C1 P1 C18 75.6(12) .
C6 C1 P1 C18 -106.4(10) .
C2 C1 P1 C12 -41.3(12) .
C6 C1 P1 C12 136.6(10) .
C2 C1 P1 Cu1 -162.4(9) .
C6 C1 P1 Cu1 15.5(11) .
C22' C21' C20' C19' 0.0 .
C21' C20' C19' C18' 0.0 .
C20' C19' C18' C23' 0.0 .
C19' C18' C23' C22' 0.0 .
C18' C23' C22' C21' 0.0 .
C20' C21' C22' C23' 0.0 .
C29 C24 C25 C26 1(3) .
P2 C24 C25 C26 -175.0(16) .
C24 C25 C26 C27 1(4) .
C25 C26 C27 C28 -4(4) .
C26 C27 C28 C29 5(4) .
C27 C28 C29 C24 -3(3) .
C25 C24 C29 C28 0(3) .
P2 C24 C29 C28 176.0(16) .
C35 C30 C31 C32 4(2) .
P2 C30 C31 C32 180.0(12) .
C30 C31 C32 C33 -6(3) .
C31 C32 C33 C34 8(3) .
C32 C33 C34 C35 -9(3) .
C31 C30 C35 C34 -4(2) .
P2 C30 C35 C34 -179.7(12) .
C33 C34 C35 C30 7(3) .
Cl1' C36' Cl2' Cl2' 68(3) 5
Cl3' C36' Cl2' Cl2' -154(3) 5
C18 P1 Cu1 N1 142.9(6) 6_556
C12 P1 Cu1 N1 -88.5(5) 6_556
C1 P1 Cu1 N1 26.0(5) 6_556
C18 P1 Cu1 P2 -91.0(5) 3_565
C12 P1 Cu1 P2 37.6(5) 3_565
C1 P1 Cu1 P2 152.1(4) 3_565
C18 P1 Cu1 Br1 33.4(5) .
C12 P1 Cu1 Br1 161.9(5) .
C1 P1 Cu1 Br1 -83.5(5) .
C11 C10 N1 C9 1.2(14) .
C11 C10 N1 Cu1 172.5(7) 6_556
C8 C9 N1 C10 0.5(15) .
C8 C9 N1 Cu1 -170.6(8) 6_556
C29 C24 P2 C30 -106.0(14) .
C25 C24 P2 C30 69.6(15) .
C29 C24 P2 C3 144.9(13) .
C25 C24 P2 C3 -39.5(15) .
C29 C24 P2 Cu1 26.3(15) 2_664
C25 C24 P2 Cu1 -158.1(13) 2_664
C31 C30 P2 C24 178.9(12) .
C35 C30 P2 C24 -5.0(14) .
C31 C30 P2 C3 -73.0(12) .
C35 C30 P2 C3 103.1(13) .
C31 C30 P2 Cu1 48.9(13) 2_664
C35 C30 P2 Cu1 -135.0(11) 2_664
C4 C3 P2 C24 -89.2(11) .
C2 C3 P2 C24 92.2(11) .
C4 C3 P2 C30 164.4(10) .
C2 C3 P2 C30 -14.2(12) .
C4 C3 P2 Cu1 34.9(11) 2_664
C2 C3 P2 Cu1 -143.6(9) 2_664
