#------------------------------------------------------------------------------
#$Date: 2016-02-20 18:35:30 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176787 $
#$URL: svn://www.crystallography.net/cod/cif/2/21/97/2219720.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2219720
loop_
_publ_author_name
'Shi, Wen-Juan'
_publ_section_title
;μ-1,2-Bis(diphenylphosphino)ethane-κ²P:P'-bis{[1,2-bis(diphenylphosphino)ethane-κ²P,P']bromidocopper(I)}
 acetone disolvate
;
_journal_coeditor_code           SJ2542
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1346
_journal_page_last               m1347
_journal_paper_doi               10.1107/S1600536808031000
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Cu2 Br2 (C26 H24 P2)3] , 2C3 H6 O'
_chemical_formula_moiety         'C78 H72 Br2 Cu2 P6 , 2C3 H6 O'
_chemical_formula_sum            'C84 H84 Br2 Cu2 O2 P6'
_chemical_formula_weight         1598.23
_chemical_name_systematic
;bis{[1,2-bis(diphenylphosphino)ethane-κ²P,P']bromidocopper(I)}
acetone
 disolvate
;
_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           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 105.9320(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.5301(6)
_cell_length_b                   21.8966(10)
_cell_length_c                   14.8028(7)
_cell_measurement_reflns_used    6062
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      23.54
_cell_measurement_theta_min      2.34
_cell_volume                     3905.4(3)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        'SAINT (Bruker, 2002)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker SMART APEX area-detector'
_diffrn_measurement_method       'φ and 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  0.0353
_diffrn_reflns_av_sigmaI/netI    0.0395
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            33389
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.86
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.736
_exptl_absorpt_correction_T_max  0.752
_exptl_absorpt_correction_T_min  0.691
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.359
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1644
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.749
_refine_diff_density_min         -0.418
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     435
_refine_ls_number_reflns         8907
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0709
_refine_ls_R_factor_gt           0.0472
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_max_lt       0.001
_refine_ls_shift/su_mean         <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.0643P)²+1.6786P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1161
_refine_ls_wR_factor_ref         0.1292
_reflns_number_gt                6429
_reflns_number_total             8907
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            sj2542.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2219720
_cod_database_fobs_code          2219720
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_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
Cu Cu1 0.37525(3) 0.569117(17) 0.27963(2) 0.04207(12) Uani d . 1
Br Br1 0.43216(4) 0.472630(18) 0.22494(3) 0.06925(14) Uani d . 1
P P1 0.19903(6) 0.57078(4) 0.29823(5) 0.04037(18) Uani d . 1
P P2 0.32268(6) 0.64379(4) 0.16474(5) 0.04127(18) Uani d . 1
P P3 0.51111(6) 0.58486(4) 0.41525(5) 0.04102(19) Uani d . 1
O O1 0.6704(6) 0.6982(3) 0.0724(5) 0.200(2) Uani d U 1
C C1 0.0907(3) 0.52128(14) 0.2279(2) 0.0460(7) Uani d . 1
C C2 -0.0179(3) 0.52408(17) 0.2345(3) 0.0589(9) Uani d . 1
H H2 -0.0345 0.5479 0.2809 0.071 Uiso calc R 1
C C3 -0.1007(3) 0.4917(2) 0.1726(3) 0.0726(11) Uani d . 1
H H3 -0.1730 0.4937 0.1776 0.087 Uiso calc R 1
C C4 -0.0775(4) 0.4568(2) 0.1038(3) 0.0771(12) Uani d . 1
H H4 -0.1342 0.4356 0.0617 0.093 Uiso calc R 1
C C5 0.0292(4) 0.4530(2) 0.0968(3) 0.0753(12) Uani d . 1
H H5 0.0451 0.4290 0.0503 0.090 Uiso calc R 1
C C6 0.1137(3) 0.48532(16) 0.1596(2) 0.0571(9) Uani d . 1
H H6 0.1862 0.4825 0.1552 0.069 Uiso calc R 1
C C7 0.1730(2) 0.57326(15) 0.4131(2) 0.0462(7) Uani d . 1
C C8 0.1871(4) 0.6258(2) 0.4651(3) 0.0743(12) Uani d . 1
H H8 0.2035 0.6620 0.4388 0.089 Uiso calc R 1
C C9 0.1774(4) 0.6263(2) 0.5561(3) 0.0931(14) Uani d . 1
H H9 0.1868 0.6625 0.5902 0.112 Uiso calc R 1
C C10 0.1542(4) 0.5734(2) 0.5954(3) 0.0840(13) Uani d . 1
H H10 0.1466 0.5737 0.6562 0.101 Uiso calc R 1
C C11 0.1421(4) 0.5207(2) 0.5464(3) 0.0732(11) Uani d . 1
H H11 0.1280 0.4846 0.5741 0.088 Uiso calc R 1
C C12 0.1507(3) 0.52019(17) 0.4549(3) 0.0583(9) Uani d . 1
H H12 0.1414 0.4837 0.4215 0.070 Uiso calc R 1
C C13 0.1466(3) 0.64480(15) 0.2445(2) 0.0500(8) Uani d . 1
H H13A 0.0672 0.6476 0.2358 0.060 Uiso calc R 1
H H13B 0.1822 0.6780 0.2850 0.060 Uiso calc R 1
C C14 0.1726(2) 0.64918(15) 0.1491(2) 0.0475(7) Uani d . 1
H H14A 0.1453 0.6877 0.1193 0.057 Uiso calc R 1
H H14B 0.1352 0.6164 0.1085 0.057 Uiso calc R 1
C C15 0.3318(3) 0.63429(15) 0.0446(2) 0.0470(7) Uani d . 1
C C16 0.3772(3) 0.58138(18) 0.0207(3) 0.0615(9) Uani d . 1
H H16 0.4025 0.5511 0.0655 0.074 Uiso calc R 1
C C17 0.3851(4) 0.5733(2) -0.0706(3) 0.0768(12) Uani d . 1
H H17 0.4163 0.5376 -0.0860 0.092 Uiso calc R 1
C C18 0.3486(4) 0.6159(3) -0.1366(3) 0.0796(13) Uani d . 1
H H18 0.3539 0.6097 -0.1974 0.096 Uiso calc R 1
C C19 0.3035(4) 0.6686(2) -0.1138(3) 0.0823(13) Uani d . 1
H H19 0.2784 0.6984 -0.1596 0.099 Uiso calc R 1
C C20 0.2945(3) 0.67856(19) -0.0235(2) 0.0662(10) Uani d . 1
H H20 0.2637 0.7146 -0.0090 0.079 Uiso calc R 1
C C21 0.3690(3) 0.72282(16) 0.1894(2) 0.0531(8) Uani d . 1
C C22 0.4791(3) 0.7350(2) 0.1940(3) 0.0744(11) Uani d . 1
H H22 0.5254 0.7040 0.1840 0.089 Uiso calc R 1
C C23 0.5198(5) 0.7950(3) 0.2142(4) 0.1008(16) Uani d . 1
H H23 0.5935 0.8036 0.2176 0.121 Uiso calc R 1
C C24 0.4521(6) 0.8405(3) 0.2287(4) 0.1076(17) Uani d . 1
H H24 0.4797 0.8800 0.2412 0.129 Uiso calc R 1
C C25 0.3452(5) 0.8287(2) 0.2252(3) 0.0970(15) Uani d . 1
H H25 0.2997 0.8597 0.2364 0.116 Uiso calc R 1
C C26 0.3033(4) 0.76971(17) 0.2049(3) 0.0718(10) Uani d . 1
H H26 0.2294 0.7620 0.2017 0.086 Uiso calc R 1
C C27 0.4849(3) 0.64567(15) 0.4905(2) 0.0475(7) Uani d . 1
C C28 0.4577(3) 0.70269(16) 0.4509(3) 0.0602(9) Uani d . 1
H H28 0.4553 0.7085 0.3881 0.072 Uiso calc R 1
C C29 0.4343(4) 0.75082(19) 0.5011(3) 0.0774(12) Uani d . 1
H H29 0.4174 0.7889 0.4728 0.093 Uiso calc R 1
C C30 0.4358(4) 0.7428(2) 0.5926(4) 0.0809(13) Uani d . 1
H H30 0.4183 0.7752 0.6267 0.097 Uiso calc R 1
C C31 0.4630(4) 0.6877(2) 0.6339(3) 0.0831(13) Uani d . 1
H H31 0.4651 0.6825 0.6967 0.100 Uiso calc R 1
C C32 0.4880(3) 0.63863(18) 0.5832(3) 0.0651(10) Uani d . 1
H H32 0.5068 0.6010 0.6124 0.078 Uiso calc R 1
C C33 0.6459(2) 0.60902(15) 0.4006(2) 0.0472(7) Uani d . 1
C C34 0.6647(3) 0.6054(2) 0.3137(3) 0.0666(10) Uani d . 1
H H34 0.6106 0.5895 0.2630 0.080 Uiso calc R 1
C C35 0.7655(4) 0.6258(2) 0.3016(3) 0.0855(14) Uani d . 1
H H35 0.7780 0.6238 0.2426 0.103 Uiso calc R 1
C C36 0.8450(4) 0.6485(2) 0.3751(4) 0.0830(13) Uani d . 1
H H36 0.9117 0.6620 0.3662 0.100 Uiso calc R 1
C C37 0.8283(3) 0.65166(19) 0.4613(4) 0.0785(12) Uani d . 1
H H37 0.8838 0.6667 0.5118 0.094 Uiso calc R 1
C C38 0.7281(3) 0.63241(17) 0.4743(3) 0.0627(9) Uani d . 1
H H38 0.7162 0.6353 0.5335 0.075 Uiso calc R 1
C C39 0.5496(2) 0.51720(14) 0.4915(2) 0.0455(7) Uani d . 1
H H39A 0.5914 0.4894 0.4632 0.055 Uiso calc R 1
H H39B 0.5979 0.5300 0.5516 0.055 Uiso calc R 1
C C40 0.6595(9) 0.6699(4) 0.0016(8) 0.188(2) Uani d . 1
C C41 0.6260(8) 0.6948(4) -0.0902(6) 0.193(2) Uani d . 1
H H41A 0.5854 0.7319 -0.0894 0.289 Uiso calc R 1
H H41B 0.5795 0.6661 -0.1320 0.289 Uiso calc R 1
H H41C 0.6903 0.7034 -0.1113 0.289 Uiso calc R 1
C C42 0.7128(8) 0.6120(4) 0.0087(7) 0.198(3) Uani d . 1
H H42A 0.7886 0.6160 0.0453 0.297 Uiso calc R 1
H H42B 0.7104 0.5975 -0.0530 0.297 Uiso calc R 1
H H42C 0.6752 0.5835 0.0387 0.297 Uiso calc R 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'
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_site_symmetry_1
_geom_angle
_geom_angle_publ_flag
P3 Cu1 P1 . 113.74(3) y
P3 Cu1 P2 . 122.23(3) y
P1 Cu1 P2 . 89.30(3) y
P3 Cu1 Br1 . 102.02(3) y
P1 Cu1 Br1 . 115.56(3) y
P2 Cu1 Br1 . 114.67(3) y
C7 P1 C1 . 104.76(14) ?
C7 P1 C13 . 104.07(15) ?
C1 P1 C13 . 98.90(15) ?
C7 P1 Cu1 . 122.50(10) ?
C1 P1 Cu1 . 120.75(11) ?
C13 P1 Cu1 . 101.66(10) ?
C15 P2 C21 . 101.58(15) ?
C15 P2 C14 . 102.75(14) ?
C21 P2 C14 . 102.84(16) ?
C15 P2 Cu1 . 123.55(11) ?
C21 P2 Cu1 . 120.64(11) ?
C14 P2 Cu1 . 102.29(10) ?
C27 P3 C33 . 100.83(15) ?
C27 P3 C39 . 105.88(15) ?
C33 P3 C39 . 102.06(14) ?
C27 P3 Cu1 . 115.67(11) ?
C33 P3 Cu1 . 115.37(11) ?
C39 P3 Cu1 . 115.16(10) ?
C6 C1 C2 . 119.0(3) ?
C6 C1 P1 . 119.1(3) ?
C2 C1 P1 . 121.5(3) ?
C3 C2 C1 . 120.2(4) ?
C3 C2 H2 . 119.9 ?
C1 C2 H2 . 119.9 ?
C4 C3 C2 . 120.5(4) ?
C4 C3 H3 . 119.7 ?
C2 C3 H3 . 119.7 ?
C3 C4 C5 . 120.1(4) ?
C3 C4 H4 . 120.0 ?
C5 C4 H4 . 120.0 ?
C4 C5 C6 . 119.8(4) ?
C4 C5 H5 . 120.1 ?
C6 C5 H5 . 120.1 ?
C1 C6 C5 . 120.4(4) ?
C1 C6 H6 . 119.8 ?
C5 C6 H6 . 119.8 ?
C8 C7 C12 . 117.8(3) ?
C8 C7 P1 . 121.5(3) ?
C12 C7 P1 . 120.3(3) ?
C7 C8 C9 . 121.4(4) ?
C7 C8 H8 . 119.3 ?
C9 C8 H8 . 119.3 ?
C10 C9 C8 . 119.7(4) ?
C10 C9 H9 . 120.2 ?
C8 C9 H9 . 120.2 ?
C11 C10 C9 . 120.1(4) ?
C11 C10 H10 . 119.9 ?
C9 C10 H10 . 119.9 ?
C10 C11 C12 . 120.3(4) ?
C10 C11 H11 . 119.8 ?
C12 C11 H11 . 119.8 ?
C7 C12 C11 . 120.6(4) ?
C7 C12 H12 . 119.7 ?
C11 C12 H12 . 119.7 ?
C14 C13 P1 . 108.1(2) ?
C14 C13 H13A . 110.1 ?
P1 C13 H13A . 110.1 ?
C14 C13 H13B . 110.1 ?
P1 C13 H13B . 110.1 ?
H13A C13 H13B . 108.4 ?
C13 C14 P2 . 110.4(2) ?
C13 C14 H14A . 109.6 ?
P2 C14 H14A . 109.6 ?
C13 C14 H14B . 109.6 ?
P2 C14 H14B . 109.6 ?
H14A C14 H14B . 108.1 ?
C16 C15 C20 . 118.8(3) ?
C16 C15 P2 . 119.1(3) ?
C20 C15 P2 . 122.1(3) ?
C15 C16 C17 . 120.0(4) ?
C15 C16 H16 . 120.0 ?
C17 C16 H16 . 120.0 ?
C18 C17 C16 . 121.2(4) ?
C18 C17 H17 . 119.4 ?
C16 C17 H17 . 119.4 ?
C17 C18 C19 . 119.4(4) ?
C17 C18 H18 . 120.3 ?
C19 C18 H18 . 120.3 ?
C18 C19 C20 . 121.2(4) ?
C18 C19 H19 . 119.4 ?
C20 C19 H19 . 119.4 ?
C15 C20 C19 . 119.4(4) ?
C15 C20 H20 . 120.3 ?
C19 C20 H20 . 120.3 ?
C26 C21 C22 . 118.8(4) ?
C26 C21 P2 . 124.6(3) ?
C22 C21 P2 . 116.6(3) ?
C21 C22 C23 . 119.0(5) ?
C21 C22 H22 . 120.5 ?
C23 C22 H22 . 120.5 ?
C24 C23 C22 . 120.6(5) ?
C24 C23 H23 . 119.7 ?
C22 C23 H23 . 119.7 ?
C25 C24 C23 . 120.5(5) ?
C25 C24 H24 . 119.8 ?
C23 C24 H24 . 119.8 ?
C24 C25 C26 . 119.7(5) ?
C24 C25 H25 . 120.1 ?
C26 C25 H25 . 120.1 ?
C21 C26 C25 . 121.4(5) ?
C21 C26 H26 . 119.3 ?
C25 C26 H26 . 119.3 ?
C32 C27 C28 . 117.5(3) ?
C32 C27 P3 . 124.7(3) ?
C28 C27 P3 . 117.8(3) ?
C29 C28 C27 . 122.1(4) ?
C29 C28 H28 . 119.0 ?
C27 C28 H28 . 119.0 ?
C30 C29 C28 . 119.7(4) ?
C30 C29 H29 . 120.2 ?
C28 C29 H29 . 120.2 ?
C31 C30 C29 . 119.8(4) ?
C31 C30 H30 . 120.1 ?
C29 C30 H30 . 120.1 ?
C30 C31 C32 . 120.7(4) ?
C30 C31 H31 . 119.7 ?
C32 C31 H31 . 119.7 ?
C27 C32 C31 . 120.2(4) ?
C27 C32 H32 . 119.9 ?
C31 C32 H32 . 119.9 ?
C34 C33 C38 . 118.7(3) ?
C34 C33 P3 . 119.7(3) ?
C38 C33 P3 . 121.7(3) ?
C33 C34 C35 . 119.8(4) ?
C33 C34 H34 . 120.1 ?
C35 C34 H34 . 120.1 ?
C36 C35 C34 . 120.4(4) ?
C36 C35 H35 . 119.8 ?
C34 C35 H35 . 119.8 ?
C37 C36 C35 . 120.6(4) ?
C37 C36 H36 . 119.7 ?
C35 C36 H36 . 119.7 ?
C36 C37 C38 . 119.7(4) ?
C36 C37 H37 . 120.1 ?
C38 C37 H37 . 120.1 ?
C33 C38 C37 . 120.8(4) ?
C33 C38 H38 . 119.6 ?
C37 C38 H38 . 119.6 ?
C39 C39 P3 3_666 114.0(3) ?
C39 C39 H39A 3_666 108.7 ?
P3 C39 H39A . 108.7 ?
C39 C39 H39B 3_666 108.7 ?
P3 C39 H39B . 108.7 ?
H39A C39 H39B . 107.6 ?
O1 C40 C41 . 125.0(10) ?
O1 C40 C42 . 117.3(10) ?
C41 C40 C42 . 115.1(11) ?
C40 C41 H41A . 109.5 ?
C40 C41 H41B . 109.5 ?
H41A C41 H41B . 109.5 ?
C40 C41 H41C . 109.5 ?
H41A C41 H41C . 109.5 ?
H41B C41 H41C . 109.5 ?
C40 C42 H42A . 109.5 ?
C40 C42 H42B . 109.5 ?
H42A C42 H42B . 109.5 ?
C40 C42 H42C . 109.5 ?
H42A C42 H42C . 109.5 ?
H42B C42 H42C . 109.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cu1 P3 . 2.2740(8) y
Cu1 P1 . 2.2992(8) y
Cu1 P2 . 2.3205(9) y
Cu1 Br1 . 2.4381(5) y
P1 C7 . 1.818(3) ?
P1 C1 . 1.824(3) ?
P1 C13 . 1.845(3) ?
P2 C15 . 1.824(3) ?
P2 C21 . 1.830(3) ?
P2 C14 . 1.834(3) ?
P3 C27 . 1.823(3) ?
P3 C33 . 1.838(3) ?
P3 C39 . 1.845(3) ?
O1 C40 . 1.193(11) ?
C1 C6 . 1.373(5) ?
C1 C2 . 1.391(5) ?
C2 C3 . 1.377(5) ?
C2 H2 . 0.9300 ?
C3 C4 . 1.367(6) ?
C3 H3 . 0.9300 ?
C4 C5 . 1.372(6) ?
C4 H4 . 0.9300 ?
C5 C6 . 1.395(5) ?
C5 H5 . 0.9300 ?
C6 H6 . 0.9300 ?
C7 C8 . 1.369(5) ?
C7 C12 . 1.381(5) ?
C8 C9 . 1.385(6) ?
C8 H8 . 0.9300 ?
C9 C10 . 1.362(6) ?
C9 H9 . 0.9300 ?
C10 C11 . 1.349(6) ?
C10 H10 . 0.9300 ?
C11 C12 . 1.387(5) ?
C11 H11 . 0.9300 ?
C12 H12 . 0.9300 ?
C13 C14 . 1.537(5) ?
C13 H13A . 0.9700 ?
C13 H13B . 0.9700 ?
C14 H14A . 0.9700 ?
C14 H14B . 0.9700 ?
C15 C16 . 1.379(5) ?
C15 C20 . 1.385(5) ?
C16 C17 . 1.394(5) ?
C16 H16 . 0.9300 ?
C17 C18 . 1.337(6) ?
C17 H17 . 0.9300 ?
C18 C19 . 1.368(7) ?
C18 H18 . 0.9300 ?
C19 C20 . 1.389(6) ?
C19 H19 . 0.9300 ?
C20 H20 . 0.9300 ?
C21 C26 . 1.374(5) ?
C21 C22 . 1.388(5) ?
C22 C23 . 1.412(6) ?
C22 H22 . 0.9300 ?
C23 C24 . 1.363(8) ?
C23 H23 . 0.9300 ?
C24 C25 . 1.352(7) ?
C24 H24 . 0.9300 ?
C25 C26 . 1.395(6) ?
C25 H25 . 0.9300 ?
C26 H26 . 0.9300 ?
C27 C32 . 1.371(5) ?
C27 C28 . 1.381(5) ?
C28 C29 . 1.366(5) ?
C28 H28 . 0.9300 ?
C29 C30 . 1.362(6) ?
C29 H29 . 0.9300 ?
C30 C31 . 1.354(6) ?
C30 H30 . 0.9300 ?
C31 C32 . 1.395(6) ?
C31 H31 . 0.9300 ?
C32 H32 . 0.9300 ?
C33 C34 . 1.372(5) ?
C33 C38 . 1.377(5) ?
C34 C35 . 1.396(5) ?
C34 H34 . 0.9300 ?
C35 C36 . 1.352(7) ?
C35 H35 . 0.9300 ?
C36 C37 . 1.351(7) ?
C36 H36 . 0.9300 ?
C37 C38 . 1.387(5) ?
C37 H37 . 0.9300 ?
C38 H38 . 0.9300 ?
C39 C39 3_666 1.533(6) ?
C39 H39A . 0.9700 ?
C39 H39B . 0.9700 ?
C40 C41 . 1.417(9) ?
C40 C42 . 1.422(9) ?
C41 H41A . 0.9600 ?
C41 H41B . 0.9600 ?
C41 H41C . 0.9600 ?
C42 H42A . 0.9600 ?
C42 H42B . 0.9600 ?
C42 H42C . 0.9600 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
C16 H16 Br1 . 0.93 2.86 3.760(4) 163.5
C32 H32 Br1 3_666 0.93 2.82 3.666(4) 151.2
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_site_symmetry_4
_geom_torsion
P3 Cu1 P1 C7 . -8.49(14)
P2 Cu1 P1 C7 . -133.75(13)
Br1 Cu1 P1 C7 . 109.07(13)
P3 Cu1 P1 C1 . -145.43(12)
P2 Cu1 P1 C1 . 89.31(12)
Br1 Cu1 P1 C1 . -27.88(12)
P3 Cu1 P1 C13 . 106.71(12)
P2 Cu1 P1 C13 . -18.55(12)
Br1 Cu1 P1 C13 . -135.73(12)
P3 Cu1 P2 C15 . 119.84(12)
P1 Cu1 P2 C15 . -122.24(12)
Br1 Cu1 P2 C15 . -4.25(12)
P3 Cu1 P2 C21 . -12.44(15)
P1 Cu1 P2 C21 . 105.48(14)
Br1 Cu1 P2 C21 . -136.53(14)
P3 Cu1 P2 C14 . -125.61(11)
P1 Cu1 P2 C14 . -7.68(11)
Br1 Cu1 P2 C14 . 110.30(11)
P1 Cu1 P3 C27 . -43.39(12)
P2 Cu1 P3 C27 . 61.77(13)
Br1 Cu1 P3 C27 . -168.53(12)
P1 Cu1 P3 C33 . -160.69(12)
P2 Cu1 P3 C33 . -55.52(12)
Br1 Cu1 P3 C33 . 74.17(12)
P1 Cu1 P3 C39 . 80.75(12)
P2 Cu1 P3 C39 . -174.08(11)
Br1 Cu1 P3 C39 . -44.39(12)
C7 P1 C1 C6 . -147.2(3)
C13 P1 C1 C6 . 105.6(3)
Cu1 P1 C1 C6 . -3.7(3)
C7 P1 C1 C2 . 40.1(3)
C13 P1 C1 C2 . -67.1(3)
Cu1 P1 C1 C2 . -176.4(2)
C6 C1 C2 C3 . -0.8(5)
P1 C1 C2 C3 . 171.9(3)
C1 C2 C3 C4 . -0.3(6)
C2 C3 C4 C5 . 0.9(7)
C3 C4 C5 C6 . -0.5(7)
C2 C1 C6 C5 . 1.2(5)
P1 C1 C6 C5 . -171.7(3)
C4 C5 C6 C1 . -0.6(6)
C1 P1 C7 C8 . -141.9(3)
C13 P1 C7 C8 . -38.5(3)
Cu1 P1 C7 C8 . 75.5(3)
C1 P1 C7 C12 . 45.7(3)
C13 P1 C7 C12 . 149.0(3)
Cu1 P1 C7 C12 . -97.0(3)
C12 C7 C8 C9 . -1.2(6)
P1 C7 C8 C9 . -173.8(4)
C7 C8 C9 C10 . 0.5(8)
C8 C9 C10 C11 . 0.9(8)
C9 C10 C11 C12 . -1.5(7)
C8 C7 C12 C11 . 0.6(5)
P1 C7 C12 C11 . 173.3(3)
C10 C11 C12 C7 . 0.8(6)
C7 P1 C13 C14 . 176.0(2)
C1 P1 C13 C14 . -76.3(2)
Cu1 P1 C13 C14 . 47.8(2)
P1 C13 C14 P2 . -59.6(3)
C15 P2 C14 C13 . 168.9(2)
C21 P2 C14 C13 . -85.9(2)
Cu1 P2 C14 C13 . 39.9(2)
C21 P2 C15 C16 . 136.2(3)
C14 P2 C15 C16 . -117.6(3)
Cu1 P2 C15 C16 . -3.3(3)
C21 P2 C15 C20 . -43.9(3)
C14 P2 C15 C20 . 62.3(3)
Cu1 P2 C15 C20 . 176.7(2)
C20 C15 C16 C17 . 0.2(5)
P2 C15 C16 C17 . -179.9(3)
C15 C16 C17 C18 . -0.5(6)
C16 C17 C18 C19 . 0.5(7)
C17 C18 C19 C20 . -0.3(7)
C16 C15 C20 C19 . 0.1(5)
P2 C15 C20 C19 . -179.9(3)
C18 C19 C20 C15 . 0.0(6)
C15 P2 C21 C26 . 114.5(3)
C14 P2 C21 C26 . 8.4(3)
Cu1 P2 C21 C26 . -104.5(3)
C15 P2 C21 C22 . -66.6(3)
C14 P2 C21 C22 . -172.8(3)
Cu1 P2 C21 C22 . 74.3(3)
C26 C21 C22 C23 . -0.2(5)
P2 C21 C22 C23 . -179.1(3)
C21 C22 C23 C24 . -0.1(7)
C22 C23 C24 C25 . 0.8(8)
C23 C24 C25 C26 . -1.2(8)
C22 C21 C26 C25 . -0.2(6)
P2 C21 C26 C25 . 178.6(3)
C24 C25 C26 C21 . 0.9(7)
C33 P3 C27 C32 . -109.5(3)
C39 P3 C27 C32 . -3.5(3)
Cu1 P3 C27 C32 . 125.4(3)
C33 P3 C27 C28 . 71.9(3)
C39 P3 C27 C28 . 177.9(3)
Cu1 P3 C27 C28 . -53.3(3)
C32 C27 C28 C29 . -0.1(5)
P3 C27 C28 C29 . 178.6(3)
C27 C28 C29 C30 . -1.0(6)
C28 C29 C30 C31 . 1.5(7)
C29 C30 C31 C32 . -0.9(7)
C28 C27 C32 C31 . 0.7(5)
P3 C27 C32 C31 . -177.9(3)
C30 C31 C32 C27 . -0.2(7)
C27 P3 C33 C34 . -137.3(3)
C39 P3 C33 C34 . 113.6(3)
Cu1 P3 C33 C34 . -12.0(3)
C27 P3 C33 C38 . 40.8(3)
C39 P3 C33 C38 . -68.2(3)
Cu1 P3 C33 C38 . 166.2(3)
C38 C33 C34 C35 . -0.5(6)
P3 C33 C34 C35 . 177.7(3)
C33 C34 C35 C36 . 0.7(7)
C34 C35 C36 C37 . 0.1(8)
C35 C36 C37 C38 . -1.0(7)
C34 C33 C38 C37 . -0.4(6)
P3 C33 C38 C37 . -178.5(3)
C36 C37 C38 C33 . 1.2(7)
C27 P3 C39 C39 3_666 80.6(3)
C33 P3 C39 C39 3_666 -174.3(3)
Cu1 P3 C39 C39 3_666 -48.5(4)
