#------------------------------------------------------------------------------
#$Date: 2016-03-25 11:15:32 +0100 (vie 25 de mar de 2016) $
#$Revision: 179806 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/02/7010286.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_7010286
loop_
_publ_author_name
'Ainscough, Eric W.'
'Brodie, Andrew M.'
'Burrell, Anthony K.'
'Freeman, Graham H.'
'Jameson, Geoffrey B.'
'Bowmaker, Graham A.'
'Hanna, John V.'
'Healy, Peter C.'
_publ_section_title
;
 Structural and spectroscopic studies on three- and two-co-ordinate
 copper(I) halide tribenzylphosphine complexes
;
_journal_issue                   2
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              144
_journal_paper_doi               10.1039/b007698h
_journal_year                    2001
_chemical_formula_moiety         'C42 H42 Br Cu P2'
_chemical_formula_sum            'C42 H42 Br Cu P2'
_chemical_formula_weight         752.15
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 100.9860(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   22.7747(4)
_cell_length_b                   14.4082(2)
_cell_length_c                   23.4308(5)
_cell_measurement_reflns_used    8192
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      27.52
_cell_measurement_theta_min      1.14
_cell_volume                     7547.7(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'XPMA (Zsolnai, 1994)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.000
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_device_type  'Siemens SMART CCD area-detector'
_diffrn_measurement_method       'ω scans'
_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  0.0205
_diffrn_reflns_av_sigmaI/netI    0.0278
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            43932
_diffrn_reflns_theta_full        0.50
_diffrn_reflns_theta_max         27.52
_diffrn_reflns_theta_min         1.14
_exptl_absorpt_coefficient_mu    1.750
_exptl_absorpt_correction_T_max  0.5412
_exptl_absorpt_correction_T_min  0.4462
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Blessing, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.324
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cube
_exptl_crystal_F_000             3104
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.48
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.590
_refine_diff_density_min         -0.534
_refine_diff_density_rms         0.047
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     829
_refine_ls_number_reflns         16605
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0668
_refine_ls_R_factor_gt           0.0388
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0275P)²+5.1594P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0776
_refine_ls_wR_factor_ref         0.0938
_reflns_number_gt                11972
_reflns_number_total             16605
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b007698h.txt
_cod_data_source_block           cup2br
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               7010286
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
Cu2 Cu 0.339384(14) 0.23570(2) 0.353012(13) 0.04842(8) Uani 1 1 d . . .
Br2 Br 0.316260(17) 0.39430(2) 0.326605(15) 0.07494(11) Uani 1 1 d . . .
P32 P 0.40524(3) 0.23788(5) 0.43787(3) 0.04704(15) Uani 1 1 d . . .
P42 P 0.28696(3) 0.13403(5) 0.29110(3) 0.04523(15) Uani 1 1 d . . .
C31 C 0.46454(13) 0.1504(2) 0.45409(12) 0.0556(7) Uani 1 1 d . . .
H31A H 0.4915 0.1675 0.4898 0.067 Uiso 1 1 calc R . .
H31B H 0.4467 0.0911 0.4606 0.067 Uiso 1 1 calc R . .
C311 C 0.50021(13) 0.1392(2) 0.40634(13) 0.0588(7) Uani 1 1 d . . .
C312 C 0.55737(15) 0.1747(3) 0.41213(17) 0.0820(10) Uani 1 1 d . . .
H31C H 0.5746 0.2056 0.4461 0.098 Uiso 1 1 calc R . .
C313 C 0.58937(19) 0.1646(4) 0.3677(2) 0.1103(15) Uani 1 1 d . . .
H31D H 0.6277 0.1892 0.3718 0.132 Uiso 1 1 calc R . .
C314 C 0.5647(2) 0.1187(4) 0.3182(2) 0.1146(17) Uani 1 1 d . . .
H31E H 0.5862 0.1125 0.2884 0.138 Uiso 1 1 calc R . .
C315 C 0.5086(2) 0.0817(3) 0.31178(18) 0.1027(13) Uani 1 1 d . . .
H31F H 0.4922 0.0494 0.2782 0.123 Uiso 1 1 calc R . .
C316 C 0.47639(17) 0.0928(2) 0.35594(15) 0.0773(9) Uani 1 1 d . . .
H31G H 0.4380 0.0684 0.3514 0.093 Uiso 1 1 calc R . .
C32 C 0.44560(14) 0.34973(19) 0.44902(12) 0.0601(7) Uani 1 1 d . . .
H32A H 0.4750 0.3504 0.4240 0.072 Uiso 1 1 calc R . .
H32G H 0.4171 0.3988 0.4357 0.072 Uiso 1 1 calc R . .
C321 C 0.47747(14) 0.37412(19) 0.50983(13) 0.0613(8) Uani 1 1 d . . .
C322 C 0.53775(16) 0.3604(2) 0.52808(16) 0.0790(10) Uani 1 1 d . . .
H32B H 0.5600 0.3341 0.5028 0.095 Uiso 1 1 calc R . .
C323 C 0.5661(2) 0.3854(3) 0.5841(2) 0.1029(14) Uani 1 1 d . . .
H32C H 0.6070 0.3758 0.5959 0.124 Uiso 1 1 calc R . .
C324 C 0.5341(3) 0.4238(3) 0.62161(18) 0.1040(15) Uani 1 1 d . . .
H32D H 0.5531 0.4400 0.6590 0.125 Uiso 1 1 calc R . .
C325 C 0.4749(2) 0.4384(3) 0.60433(17) 0.1002(13) Uani 1 1 d . . .
H32E H 0.4530 0.4650 0.6299 0.120 Uiso 1 1 calc R . .
C326 C 0.44649(18) 0.4141(2) 0.54898(15) 0.0799(10) Uani 1 1 d . . .
H32F H 0.4056 0.4247 0.5377 0.096 Uiso 1 1 calc R . .
C33 C 0.36940(13) 0.2297(2) 0.50185(12) 0.0581(7) Uani 1 1 d . . .
H33A H 0.4004 0.2274 0.5365 0.070 Uiso 1 1 calc R . .
H33B H 0.3462 0.2856 0.5040 0.070 Uiso 1 1 calc R . .
C331 C 0.32905(13) 0.1469(2) 0.50179(11) 0.0525(6) Uani 1 1 d . . .
C332 C 0.34566(15) 0.0708(2) 0.53734(13) 0.0688(8) Uani 1 1 d . . .
H33G H 0.3835 0.0684 0.5607 0.083 Uiso 1 1 calc R . .
C333 C 0.30562(19) -0.0021(2) 0.53811(16) 0.0835(11) Uani 1 1 d . . .
H33F H 0.3168 -0.0528 0.5623 0.100 Uiso 1 1 calc R . .
C334 C 0.24988(18) 0.0004(3) 0.50356(17) 0.0839(10) Uani 1 1 d . . .
H33E H 0.2232 -0.0482 0.5045 0.101 Uiso 1 1 calc R . .
C335 C 0.23362(15) 0.0744(3) 0.46783(16) 0.0768(9) Uani 1 1 d . . .
H33D H 0.1960 0.0759 0.4440 0.092 Uiso 1 1 calc R . .
C336 C 0.27254(13) 0.1469(2) 0.46693(13) 0.0635(8) Uani 1 1 d . . .
H33C H 0.2608 0.1970 0.4424 0.076 Uiso 1 1 calc R . .
C41 C 0.21120(12) 0.1743(2) 0.25850(11) 0.0561(7) Uani 1 1 d . . .
H41A H 0.2141 0.2353 0.2417 0.067 Uiso 1 1 calc R . .
H41B H 0.1943 0.1325 0.2272 0.067 Uiso 1 1 calc R . .
C411 C 0.16944(12) 0.1795(2) 0.30130(12) 0.0551(7) Uani 1 1 d . . .
C412 C 0.17085(14) 0.2547(2) 0.33815(13) 0.0646(8) Uani 1 1 d . . .
H41F H 0.1979 0.3027 0.3369 0.077 Uiso 1 1 calc R . .
C413 C 0.13163(17) 0.2586(3) 0.37716(15) 0.0846(11) Uani 1 1 d . . .
H41E H 0.1323 0.3095 0.4017 0.101 Uiso 1 1 calc R . .
C414 C 0.09189(17) 0.1872(4) 0.37933(18) 0.0967(14) Uani 1 1 d . . .
H41D H 0.0657 0.1899 0.4053 0.116 Uiso 1 1 calc R . .
C145 C 0.09103(16) 0.1126(4) 0.34329(19) 0.0968(13) Uani 1 1 d . . .
H14A H 0.0644 0.0642 0.3449 0.116 Uiso 1 1 calc R . .
C416 C 0.12948(14) 0.1085(3) 0.30442(15) 0.0757(9) Uani 1 1 d . . .
H41C H 0.1285 0.0573 0.2801 0.091 Uiso 1 1 calc R . .
C42 C 0.31837(14) 0.11333(19) 0.22536(11) 0.0555(7) Uani 1 1 d . . .
H42A H 0.3566 0.0822 0.2364 0.067 Uiso 1 1 calc R . .
H42B H 0.2918 0.0721 0.1997 0.067 Uiso 1 1 calc R . .
C421 C 0.32716(13) 0.20072(19) 0.19270(11) 0.0530(7) Uani 1 1 d . . .
C422 C 0.38061(15) 0.2477(2) 0.20346(14) 0.0695(8) Uani 1 1 d . . .
H42C H 0.4114 0.2263 0.2324 0.083 Uiso 1 1 calc R . .
C423 C 0.3895(2) 0.3263(3) 0.17208(18) 0.0898(11) Uani 1 1 d . . .
H42D H 0.4263 0.3566 0.1796 0.108 Uiso 1 1 calc R . .
C424 C 0.3443(2) 0.3592(3) 0.13023(17) 0.0849(11) Uani 1 1 d . . .
H42G H 0.3503 0.4119 0.1092 0.102 Uiso 1 1 calc R . .
C425 C 0.29062(18) 0.3151(2) 0.11925(14) 0.0732(9) Uani 1 1 d . . .
H42E H 0.2597 0.3383 0.0912 0.088 Uiso 1 1 calc R . .
C426 C 0.28193(15) 0.2356(2) 0.14991(12) 0.0628(8) Uani 1 1 d . . .
H42F H 0.2453 0.2052 0.1417 0.075 Uiso 1 1 calc R . .
C43 C 0.27200(12) 0.01503(18) 0.31321(12) 0.0526(6) Uani 1 1 d . . .
H43G H 0.2490 0.0183 0.3440 0.063 Uiso 1 1 calc R . .
H43H H 0.2476 -0.0163 0.2804 0.063 Uiso 1 1 calc R . .
C431 C 0.32698(13) -0.04209(18) 0.33411(12) 0.0533(7) Uani 1 1 d . . .
C432 C 0.35340(16) -0.0925(2) 0.29567(14) 0.0700(9) Uani 1 1 d . . .
H43A H 0.3368 -0.0914 0.2562 0.084 Uiso 1 1 calc R . .
C433 C 0.40426(18) -0.1446(2) 0.31530(19) 0.0888(11) Uani 1 1 d . . .
H43B H 0.4217 -0.1782 0.2890 0.107 Uiso 1 1 calc R . .
C434 C 0.42916(19) -0.1468(3) 0.3740(2) 0.0962(13) Uani 1 1 d . . .
H43C H 0.4637 -0.1811 0.3872 0.115 Uiso 1 1 calc R . .
C435 C 0.40262(18) -0.0983(3) 0.41224(17) 0.0867(11) Uani 1 1 d . . .
H43D H 0.4188 -0.1006 0.4518 0.104 Uiso 1 1 calc R . .
C436 C 0.35226(15) -0.0462(2) 0.39285(13) 0.0647(8) Uani 1 1 d . . .
H43E H 0.3349 -0.0131 0.4194 0.078 Uiso 1 1 calc R . .
Cu1 Cu 0.796173(15) 0.35340(2) 0.352246(14) 0.05229(9) Uani 1 1 d . . .
Br1 Br 0.755782(16) 0.19941(2) 0.336389(16) 0.07273(10) Uani 1 1 d . . .
P11 P 0.86911(3) 0.32960(5) 0.42988(3) 0.04474(15) Uani 1 1 d . . .
P12 P 0.76398(4) 0.46473(5) 0.28894(3) 0.05378(17) Uani 1 1 d . . .
C11 C 0.83496(12) 0.2858(2) 0.48951(12) 0.0554(7) Uani 1 1 d . . .
H11A H 0.8161 0.2265 0.4784 0.066 Uiso 1 1 calc R . .
H11B H 0.8659 0.2761 0.5236 0.066 Uiso 1 1 calc R . .
C111 C 0.78903(13) 0.3523(2) 0.50429(12) 0.0551(7) Uani 1 1 d . . .
C112 C 0.73097(14) 0.3516(2) 0.47287(16) 0.0750(9) Uani 1 1 d . . .
H11C H 0.7202 0.3104 0.4421 0.090 Uiso 1 1 calc R . .
C113 C 0.68880(17) 0.4123(3) 0.4875(2) 0.0987(13) Uani 1 1 d . . .
H11D H 0.6498 0.4119 0.4664 0.118 Uiso 1 1 calc R . .
C114 C 0.7048(2) 0.4730(3) 0.5330(2) 0.0954(12) Uani 1 1 d . . .
H11E H 0.6763 0.5130 0.5430 0.114 Uiso 1 1 calc R . .
C115 C 0.76146(19) 0.4753(3) 0.56344(16) 0.0813(10) Uani 1 1 d . . .
H11F H 0.7719 0.5171 0.5939 0.098 Uiso 1 1 calc R . .
C116 C 0.80390(15) 0.4153(2) 0.54925(13) 0.0652(8) Uani 1 1 d . . .
H11G H 0.8429 0.4174 0.5702 0.078 Uiso 1 1 calc R . .
C12 C 0.91850(13) 0.23331(19) 0.41613(12) 0.0547(7) Uani 1 1 d . . .
H12A H 0.8969 0.1954 0.3848 0.066 Uiso 1 1 calc R . .
H12B H 0.9527 0.2596 0.4028 0.066 Uiso 1 1 calc R . .
C121 C 0.94101(13) 0.17127(19) 0.46736(13) 0.0564(7) Uani 1 1 d . . .
C122 C 0.91164(15) 0.0884(2) 0.47319(16) 0.0709(9) Uani 1 1 d . . .
H12C H 0.8796 0.0704 0.4445 0.085 Uiso 1 1 calc R . .
C123 C 0.92977(19) 0.0318(3) 0.5217(2) 0.0879(12) Uani 1 1 d . . .
H12D H 0.9098 -0.0235 0.5254 0.105 Uiso 1 1 calc R . .
C124 C 0.9768(2) 0.0580(3) 0.5635(2) 0.0964(14) Uani 1 1 d . . .
H12E H 0.9892 0.0202 0.5957 0.116 Uiso 1 1 calc R . .
C125 C 1.00577(17) 0.1392(3) 0.55854(17) 0.0889(11) Uani 1 1 d . . .
H12F H 1.0375 0.1570 0.5876 0.107 Uiso 1 1 calc R . .
C126 C 0.98848(14) 0.1954(2) 0.51060(15) 0.0698(8) Uani 1 1 d . . .
H12G H 1.0091 0.2502 0.5074 0.084 Uiso 1 1 calc R . .
C13 C 0.92084(12) 0.41834(19) 0.46767(11) 0.0513(6) Uani 1 1 d . . .
H13A H 0.8979 0.4630 0.4853 0.062 Uiso 1 1 calc R . .
H13B H 0.9487 0.3885 0.4987 0.062 Uiso 1 1 calc R . .
C131 C 0.95603(12) 0.46963(18) 0.42948(11) 0.0491(6) Uani 1 1 d . . .
C132 C 0.93500(14) 0.5524(2) 0.40375(13) 0.0610(7) Uani 1 1 d . . .
H13C H 0.8986 0.5759 0.4098 0.073 Uiso 1 1 calc R . .
C133 C 0.96727(18) 0.6010(2) 0.36903(15) 0.0770(9) Uani 1 1 d . . .
H13D H 0.9527 0.6570 0.3523 0.092 Uiso 1 1 calc R . .
C134 C 1.02058(18) 0.5670(3) 0.35918(15) 0.0794(10) Uani 1 1 d . . .
H13E H 1.0422 0.5997 0.3359 0.095 Uiso 1 1 calc R . .
C135 C 1.04190(15) 0.4846(3) 0.38377(15) 0.0741(9) Uani 1 1 d . . .
H13F H 1.0777 0.4607 0.3766 0.089 Uiso 1 1 calc R . .
C136 C 1.01043(13) 0.4365(2) 0.41930(13) 0.0602(7) Uani 1 1 d . . .
H13G H 1.0259 0.3813 0.4366 0.072 Uiso 1 1 calc R . .
C21 C 0.70692(16) 0.4340(2) 0.22453(13) 0.0728(9) Uani 1 1 d . . .
H21A H 0.7104 0.4764 0.1932 0.087 Uiso 1 1 calc R . .
H21B H 0.7152 0.3720 0.2120 0.087 Uiso 1 1 calc R . .
C211 C 0.64435(16) 0.4367(2) 0.23461(14) 0.0707(9) Uani 1 1 d . . .
C212 C 0.6080(2) 0.5133(3) 0.21786(19) 0.1104(16) Uani 1 1 d . . .
H21G H 0.6226 0.5623 0.1988 0.133 Uiso 1 1 calc R . .
C213 C 0.5510(3) 0.5180(4) 0.2289(3) 0.144(3) Uani 1 1 d . . .
H21F H 0.5281 0.5709 0.2183 0.172 Uiso 1 1 calc R . .
C214 C 0.5281(2) 0.4477(5) 0.2548(2) 0.128(2) Uani 1 1 d . . .
H21E H 0.4890 0.4508 0.2609 0.154 Uiso 1 1 calc R . .
C215 C 0.5627(2) 0.3708(4) 0.2723(2) 0.1111(14) Uani 1 1 d . . .
H21D H 0.5473 0.3222 0.2910 0.133 Uiso 1 1 calc R . .
C216 C 0.62073(17) 0.3659(3) 0.26204(17) 0.0847(10) Uani 1 1 d . . .
H21C H 0.6439 0.3138 0.2740 0.102 Uiso 1 1 calc R . .
C22 C 0.82687(14) 0.49963(19) 0.25489(13) 0.0627(8) Uani 1 1 d . . .
H22A H 0.8121 0.5376 0.2210 0.075 Uiso 1 1 calc R . .
H22B H 0.8547 0.5367 0.2821 0.075 Uiso 1 1 calc R . .
C221 C 0.85891(15) 0.4164(2) 0.23696(12) 0.0611(8) Uani 1 1 d . . .
C222 C 0.83845(19) 0.3711(3) 0.18468(14) 0.0844(11) Uani 1 1 d . . .
H22C H 0.8051 0.3937 0.1593 0.101 Uiso 1 1 calc R . .
C223 C 0.8671(2) 0.2928(3) 0.16989(19) 0.1051(14) Uani 1 1 d . . .
H22D H 0.8521 0.2620 0.1353 0.126 Uiso 1 1 calc R . .
C224 C 0.9173(3) 0.2605(3) 0.2057(2) 0.1140(17) Uani 1 1 d . . .
H22E H 0.9371 0.2087 0.1950 0.137 Uiso 1 1 calc R . .
C225 C 0.9386(2) 0.3044(3) 0.25745(18) 0.1014(13) Uani 1 1 d . . .
H22F H 0.9725 0.2821 0.2821 0.122 Uiso 1 1 calc R . .
C226 C 0.90932(17) 0.3820(2) 0.27277(15) 0.0781(10) Uani 1 1 d . . .
H22G H 0.9239 0.4115 0.3079 0.094 Uiso 1 1 calc R . .
C23 C 0.73233(14) 0.57389(19) 0.31021(13) 0.0624(8) Uani 1 1 d . . .
H23A H 0.7242 0.6140 0.2764 0.075 Uiso 1 1 calc R . .
H23G H 0.6943 0.5601 0.3212 0.075 Uiso 1 1 calc R . .
C231 C 0.77008(13) 0.62698(19) 0.35915(13) 0.0574(7) Uani 1 1 d . . .
C232 C 0.80341(15) 0.7019(2) 0.34740(14) 0.0694(8) Uani 1 1 d . . .
H23F H 0.8051 0.7163 0.3091 0.083 Uiso 1 1 calc R . .
C233 C 0.83428(17) 0.7558(2) 0.39184(17) 0.0828(10) Uani 1 1 d . . .
H23E H 0.8561 0.8068 0.3832 0.099 Uiso 1 1 calc R . .
C234 C 0.83301(18) 0.7345(3) 0.44860(18) 0.0893(12) Uani 1 1 d . . .
H23D H 0.8536 0.7712 0.4785 0.107 Uiso 1 1 calc R . .
C235 C 0.80148(19) 0.6596(3) 0.46089(16) 0.0903(11) Uani 1 1 d . . .
H23C H 0.8012 0.6445 0.4994 0.108 Uiso 1 1 calc R . .
C236 C 0.76976(16) 0.6053(2) 0.41672(14) 0.0741(9) Uani 1 1 d . . .
H23B H 0.7482 0.5543 0.4257 0.089 Uiso 1 1 calc R . .
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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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
P42 Cu2 P32 139.86(3) . . ?
P42 Cu2 Br2 113.09(2) . . ?
P32 Cu2 Br2 106.92(2) . . ?
C31 P32 C33 102.15(13) . . ?
C31 P32 C32 104.08(14) . . ?
C33 P32 C32 103.06(13) . . ?
C31 P32 Cu2 120.93(9) . . ?
C33 P32 Cu2 113.20(10) . . ?
C32 P32 Cu2 111.51(9) . . ?
C43 P42 C42 101.92(13) . . ?
C43 P42 C41 101.59(13) . . ?
C42 P42 C41 100.74(13) . . ?
C43 P42 Cu2 122.09(9) . . ?
C42 P42 Cu2 113.79(10) . . ?
C41 P42 Cu2 113.85(10) . . ?
C311 C31 P32 113.47(18) . . ?
C316 C311 C312 118.3(3) . . ?
C316 C311 C31 120.5(3) . . ?
C312 C311 C31 121.2(3) . . ?
C311 C312 C313 120.5(4) . . ?
C314 C313 C312 120.1(4) . . ?
C313 C314 C315 120.5(4) . . ?
C314 C315 C316 119.3(4) . . ?
C311 C316 C315 121.2(4) . . ?
C321 C32 P32 118.17(19) . . ?
C322 C321 C326 117.3(3) . . ?
C322 C321 C32 122.2(3) . . ?
C326 C321 C32 120.5(3) . . ?
C321 C322 C323 120.8(4) . . ?
C324 C323 C322 120.3(4) . . ?
C325 C324 C323 119.8(4) . . ?
C324 C325 C326 120.3(4) . . ?
C325 C326 C321 121.5(4) . . ?
C331 C33 P32 114.48(18) . . ?
C332 C331 C336 118.1(3) . . ?
C332 C331 C33 122.0(3) . . ?
C336 C331 C33 119.9(3) . . ?
C331 C332 C333 120.0(3) . . ?
C334 C333 C332 120.5(3) . . ?
C335 C334 C333 119.7(3) . . ?
C334 C335 C336 120.3(3) . . ?
C335 C336 C331 121.4(3) . . ?
C411 C41 P42 113.51(18) . . ?
C416 C411 C412 119.0(3) . . ?
C416 C411 C41 120.2(3) . . ?
C412 C411 C41 120.7(3) . . ?
C411 C412 C413 119.9(3) . . ?
C414 C413 C412 120.1(4) . . ?
C145 C414 C413 119.8(4) . . ?
C414 C145 C416 120.4(4) . . ?
C145 C416 C411 120.7(4) . . ?
C421 C42 P42 113.57(18) . . ?
C422 C421 C426 117.7(3) . . ?
C422 C421 C42 121.1(3) . . ?
C426 C421 C42 121.2(3) . . ?
C421 C422 C423 121.3(3) . . ?
C424 C423 C422 119.9(4) . . ?
C425 C424 C423 120.2(3) . . ?
C424 C425 C426 120.0(3) . . ?
C425 C426 C421 120.9(3) . . ?
C431 C43 P42 114.51(19) . . ?
C432 C431 C436 118.3(3) . . ?
C432 C431 C43 121.0(3) . . ?
C436 C431 C43 120.6(3) . . ?
C431 C432 C433 120.6(3) . . ?
C432 C433 C434 120.1(4) . . ?
C435 C434 C433 119.4(4) . . ?
C434 C435 C436 120.6(3) . . ?
C435 C436 C431 120.9(3) . . ?
P12 Cu1 P11 138.92(3) . . ?
P12 Cu1 Br1 119.83(2) . . ?
P11 Cu1 Br1 100.76(2) . . ?
C11 P11 C13 101.37(13) . . ?
C11 P11 C12 103.56(12) . . ?
C13 P11 C12 104.40(13) . . ?
C11 P11 Cu1 108.30(10) . . ?
C13 P11 Cu1 126.09(9) . . ?
C12 P11 Cu1 110.72(9) . . ?
C22 P12 C23 105.19(14) . . ?
C22 P12 C21 101.30(15) . . ?
C23 P12 C21 100.11(15) . . ?
C22 P12 Cu1 107.66(10) . . ?
C23 P12 Cu1 122.39(10) . . ?
C21 P12 Cu1 117.72(11) . . ?
C111 C11 P11 111.70(19) . . ?
C116 C111 C112 118.7(3) . . ?
C116 C111 C11 120.8(3) . . ?
C112 C111 C11 120.5(3) . . ?
C111 C112 C113 119.9(4) . . ?
C114 C113 C112 119.9(4) . . ?
C115 C114 C113 120.7(4) . . ?
C114 C115 C116 120.0(4) . . ?
C115 C116 C111 120.8(3) . . ?
C121 C12 P11 115.57(19) . . ?
C126 C121 C122 118.0(3) . . ?
C126 C121 C12 122.5(3) . . ?
C122 C121 C12 119.5(3) . . ?
C121 C122 C123 120.6(4) . . ?
C124 C123 C122 119.6(4) . . ?
C125 C124 C123 120.4(4) . . ?
C124 C125 C126 120.5(4) . . ?
C121 C126 C125 120.9(3) . . ?
C131 C13 P11 114.75(18) . . ?
C132 C131 C136 117.9(3) . . ?
C132 C131 C13 120.3(3) . . ?
C136 C131 C13 121.8(3) . . ?
C131 C132 C133 121.0(3) . . ?
C134 C133 C132 120.3(3) . . ?
C135 C134 C133 119.7(3) . . ?
C134 C135 C136 120.3(3) . . ?
C135 C136 C131 120.8(3) . . ?
C211 C21 P12 114.2(2) . . ?
C216 C211 C212 117.2(4) . . ?
C216 C211 C21 121.9(3) . . ?
C212 C211 C21 120.8(4) . . ?
C213 C212 C211 121.3(5) . . ?
C214 C213 C212 120.9(5) . . ?
C213 C214 C215 119.6(5) . . ?
C214 C215 C216 119.9(5) . . ?
C211 C216 C215 121.0(4) . . ?
C221 C22 P12 111.26(19) . . ?
C226 C221 C222 118.0(3) . . ?
C226 C221 C22 120.6(3) . . ?
C222 C221 C22 121.5(3) . . ?
C223 C222 C221 120.7(4) . . ?
C224 C223 C222 120.4(4) . . ?
C223 C224 C225 120.0(4) . . ?
C224 C225 C226 119.7(4) . . ?
C221 C226 C225 121.3(4) . . ?
C231 C23 P12 116.4(2) . . ?
C232 C231 C236 118.4(3) . . ?
C232 C231 C23 120.2(3) . . ?
C236 C231 C23 121.3(3) . . ?
C231 C232 C233 120.7(3) . . ?
C234 C233 C232 120.3(3) . . ?
C235 C234 C233 119.6(3) . . ?
C234 C235 C236 120.8(4) . . ?
C235 C236 C231 120.1(3) . . ?
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
Cu2 P42 2.2396(7) . ?
Cu2 P32 2.2509(7) . ?
Cu2 Br2 2.3995(4) . ?
P32 C31 1.834(3) . ?
P32 C33 1.842(3) . ?
P32 C32 1.849(3) . ?
P42 C43 1.841(3) . ?
P42 C42 1.842(3) . ?
P42 C41 1.842(3) . ?
C31 C311 1.511(4) . ?
C311 C316 1.376(4) . ?
C311 C312 1.381(4) . ?
C312 C313 1.388(6) . ?
C313 C314 1.360(7) . ?
C314 C315 1.366(6) . ?
C315 C316 1.387(5) . ?
C32 C321 1.512(4) . ?
C321 C322 1.372(5) . ?
C321 C326 1.385(5) . ?
C322 C323 1.396(5) . ?
C323 C324 1.360(6) . ?
C324 C325 1.350(6) . ?
C325 C326 1.380(5) . ?
C33 C331 1.506(4) . ?
C331 C332 1.384(4) . ?
C331 C336 1.387(4) . ?
C332 C333 1.394(5) . ?
C333 C334 1.370(5) . ?
C334 C335 1.363(5) . ?
C335 C336 1.372(5) . ?
C41 C411 1.510(4) . ?
C411 C416 1.380(4) . ?
C411 C412 1.383(4) . ?
C412 C413 1.396(5) . ?
C413 C414 1.377(6) . ?
C414 C145 1.365(6) . ?
C145 C416 1.380(5) . ?
C42 C421 1.507(4) . ?
C421 C422 1.373(4) . ?
C421 C426 1.387(4) . ?
C422 C423 1.387(5) . ?
C423 C424 1.364(5) . ?
C424 C425 1.359(5) . ?
C425 C426 1.387(4) . ?
C43 C431 1.500(4) . ?
C431 C432 1.381(4) . ?
C431 C436 1.388(4) . ?
C432 C433 1.383(5) . ?
C433 C434 1.384(5) . ?
C434 C435 1.366(5) . ?
C435 C436 1.374(5) . ?
Cu1 P12 2.2127(8) . ?
Cu1 P11 2.2436(7) . ?
Cu1 Br1 2.4034(4) . ?
P11 C11 1.836(3) . ?
P11 C13 1.847(3) . ?
P11 C12 1.853(3) . ?
P12 C22 1.837(3) . ?
P12 C23 1.838(3) . ?
P12 C21 1.848(3) . ?
C11 C111 1.507(4) . ?
C111 C116 1.383(4) . ?
C111 C112 1.386(4) . ?
C112 C113 1.390(5) . ?
C113 C114 1.374(6) . ?
C114 C115 1.350(5) . ?
C115 C116 1.383(4) . ?
C12 C121 1.506(4) . ?
C121 C126 1.378(4) . ?
C121 C122 1.388(4) . ?
C122 C123 1.396(5) . ?
C123 C124 1.360(6) . ?
C124 C125 1.359(6) . ?
C125 C126 1.380(5) . ?
C13 C131 1.504(4) . ?
C131 C132 1.380(4) . ?
C131 C136 1.390(4) . ?
C132 C133 1.386(4) . ?
C133 C134 1.370(5) . ?
C134 C135 1.367(5) . ?
C135 C136 1.384(4) . ?
C21 C211 1.489(5) . ?
C211 C216 1.369(5) . ?
C211 C212 1.390(5) . ?
C212 C213 1.373(7) . ?
C213 C214 1.337(8) . ?
C214 C215 1.377(7) . ?
C215 C216 1.389(6) . ?
C22 C221 1.505(4) . ?
C221 C226 1.378(5) . ?
C221 C222 1.388(4) . ?
C222 C223 1.379(6) . ?
C223 C224 1.365(6) . ?
C224 C225 1.372(6) . ?
C225 C226 1.384(5) . ?
C23 C231 1.505(4) . ?
C231 C232 1.377(4) . ?
C231 C236 1.386(4) . ?
C232 C233 1.379(4) . ?
C233 C234 1.371(5) . ?
C234 C235 1.358(5) . ?
C235 C236 1.385(5) . ?
