#------------------------------------------------------------------------------
#$Date: 2024-05-05 05:10:00 +0300 (Sun, 05 May 2024) $
#$Revision: 291589 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/83/7248358.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_7248358
loop_
_publ_author_name
'Mou, Wen-Long'
'Gao, Cheng-Jie'
'Li, Zi-Xi'
'Fan, Si-Jie'
'Hou, Chuan-Bin'
'Zhao, Jing-Tong'
'Zhang, Shuai'
'Li, Zhong-Feng'
'Han, Hong-Liang'
'Duan, Chun-Bo'
'Wang, Guo'
'Jin, Qiong-Hua'
_publ_section_title
;
 Synthesis and luminescent properties of three excellent yellow emissive
 Cu(i) complexes based on the diphosphine ligand and the diimine ligand
;
_journal_issue                   17
_journal_name_full               CrystEngComm
_journal_page_first              2297
_journal_page_last               2305
_journal_paper_doi               10.1039/D4CE00206G
_journal_volume                  26
_journal_year                    2024
_chemical_formula_moiety         'C82 H64 Br2 Cu2 N2 O2 P4, 4(C H2 Cl2)'
_chemical_formula_sum            'C86 H72 Br2 Cl8 Cu2 N2 O2 P4'
_chemical_formula_weight         1859.83
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2022-10-28
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2023-11-09 deposited with the CCDC.	2024-03-28 downloaded from the CCDC.
;
_cell_angle_alpha                101.2510(10)
_cell_angle_beta                 104.3770(10)
_cell_angle_gamma                105.0070(10)
_cell_formula_units_Z            1
_cell_length_a                   9.69430(10)
_cell_length_b                   13.05540(10)
_cell_length_c                   18.6809(2)
_cell_measurement_reflns_used    16645
_cell_measurement_temperature    293
_cell_measurement_theta_max      74.2670
_cell_measurement_theta_min      4.9620
_cell_volume                     2125.44(4)
_computing_cell_refinement       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      293
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -89.00  13.00   0.50    1.00    --    0.00 -19.00  90.00  204
  2  ω    -28.00  89.00   0.50    1.00    --    0.00  77.00 -30.00  234
  3  ω    -28.00  89.00   0.50    1.00    --    0.00  77.00 120.00  234
  4  ω     31.00  89.00   0.50    1.00    --    0.00  19.00-120.00  116
  5  ω     88.00 116.00   0.50    1.00    --   94.00 -82.00 -30.00   56
  6  ω      5.00  40.00   0.50    1.00    --   94.00 -82.00 -30.00   70
  7  ω      5.00 116.00   0.50    1.00    --   94.00 -61.00 -90.00  222
  8  ω     76.00 102.00   0.50    1.00    --   94.00 -82.00-150.00   52
  9  ω     75.00 169.00   0.50    1.00    --   94.00  52.00  22.57  188
 10  ω     27.00 117.00   0.50    1.00    --   94.00 -82.00  60.00  180
 11  ω    108.00 161.00   0.50    1.00    --   94.00  45.00 120.00  106
 12  ω     46.00 107.00   0.50    1.00    --   94.00 -30.00  30.00  122
 13  ω      7.00 105.00   0.50    1.00    --   94.00 -82.00-180.00  196
 14  ω      5.00 112.00   0.50    1.00    --   94.00 -82.00 -90.00  214
 15  ω      5.00  87.00   0.50    1.00    --   94.00 -61.00-180.00  164
 16  ω     90.00 116.00   0.50    1.00    --   94.00  30.00 120.00   52
 17  ω    142.00 182.00   0.50    1.00    --   94.00  30.00 120.00   80
 18  ω     83.00 108.00   0.50    1.00    --   94.00 -30.00 -60.00   50
 19  ω      9.00 116.00   0.50    1.00    --   94.00 -61.00  60.00  214
 20  ω     71.00  97.00   0.50    1.00    --   94.00 -82.00 120.00   52
 21  ω     96.00 177.00   0.50    1.00    --   94.00  45.00   0.00  162
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa dual home/near'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0683939000
_diffrn_orient_matrix_UB_12      0.1264322000
_diffrn_orient_matrix_UB_13      0.0199943000
_diffrn_orient_matrix_UB_21      0.0131923000
_diffrn_orient_matrix_UB_22      0.0087988000
_diffrn_orient_matrix_UB_23      0.0850359000
_diffrn_orient_matrix_UB_31      0.1587703000
_diffrn_orient_matrix_UB_32      -0.0102695000
_diffrn_orient_matrix_UB_33      0.0148427000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0543
_diffrn_reflns_av_unetI/netI     0.0391
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            24662
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.553
_diffrn_reflns_theta_min         4.822
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    5.115
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.33107
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.33c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.453
_exptl_crystal_description       block
_exptl_crystal_F_000             942
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.23
_refine_diff_density_max         1.467
_refine_diff_density_min         -1.479
_refine_diff_density_rms         0.122
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     478
_refine_ls_number_reflns         8412
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0634
_refine_ls_R_factor_gt           0.0603
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[σ²(Fo²)+(0.1162P)²+1.8719P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1748
_refine_ls_wR_factor_ref         0.1779
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7679
_reflns_number_total             8412
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4ce00206g12.cif
_cod_data_source_block           lzx-147
_cod_depositor_comments
'Adding full bibliography for 7248357--7248359.cif.'
_cod_database_code               7248358
_shelxl_version_number           2013-2
_chemical_oxdiff_formula         'C H N O P Cu Br Cl '
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.386
_shelx_estimated_absorpt_t_min   0.240
_reflns_odcompleteness_completeness 99.61
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C42(H42A,H42B), C43(H43A,H43B)
2.b Aromatic/amide H refined with riding coordinates:
 C41(H41), C38(H38), C40(H40), C37(H37), C30(H30), C14(H14), C12(H12), C6(H6),
 C23(H23), C2(H2), C36(H36), C17(H17), C8(H8), C20(H20), C5(H5), C22(H22),
 C29(H29), C3(H3), C4(H4), C32(H32), C21(H21), C9(H9), C10(H10), C16(H16),
 C11(H11), C15(H15), C28(H28), C26(H26), C35(H35), C34(H34), C27(H27), C33(H33)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.785
_oxdiff_exptl_absorpt_empirical_full_min 0.553
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.71467(4) 0.04923(3) 0.67813(2) 0.05379(15) Uani 1 1 d . . . . .
Cu1 Cu 0.59189(5) 0.18523(3) 0.71326(2) 0.03423(15) Uani 1 1 d . . . . .
P1 P 0.58534(8) 0.22117(6) 0.83623(4) 0.03095(17) Uani 1 1 d . . . . .
P2 P 0.69769(8) 0.34325(6) 0.68432(4) 0.03494(18) Uani 1 1 d . . . . .
Cl2 Cl 0.2516(2) 0.27725(17) 0.48103(12) 0.1124(5) Uani 1 1 d . . . . .
Cl1 Cl 0.0608(3) 0.27067(17) 0.33512(12) 0.1302(8) Uani 1 1 d . . . . .
O1 O 0.4768(3) 0.37967(18) 0.76957(12) 0.0383(5) Uani 1 1 d . . . . .
N1 N 0.3687(3) 0.1168(2) 0.63601(15) 0.0376(5) Uani 1 1 d . . . . .
C13 C 0.6455(3) 0.3697(3) 0.88142(17) 0.0367(6) Uani 1 1 d . . . . .
C39 C 0.0771(3) 0.0240(2) 0.52843(17) 0.0354(6) Uani 1 1 d . . . . .
C1 C 0.6849(3) 0.1709(2) 0.91137(17) 0.0355(6) Uani 1 1 d . . . . .
C7 C 0.3931(3) 0.1684(2) 0.83701(17) 0.0352(6) Uani 1 1 d . . . . .
C41 C 0.2527(4) 0.1476(3) 0.64773(18) 0.0427(7) Uani 1 1 d . . . . .
H41 H 0.2707 0.2016 0.6926 0.051 Uiso 1 1 calc R . . . .
C18 C 0.5884(4) 0.4350(3) 0.83983(17) 0.0385(6) Uani 1 1 d . . . . .
C25 C 0.7403(4) 0.3211(3) 0.5935(2) 0.0425(7) Uani 1 1 d . . . . .
C38 C 0.1969(4) -0.0077(3) 0.51616(19) 0.0442(7) Uani 1 1 d . . . . .
H38 H 0.1825 -0.0610 0.4715 0.053 Uiso 1 1 calc R . . . .
C40 C 0.1079(4) 0.1035(3) 0.59687(19) 0.0438(7) Uani 1 1 d . . . . .
H40 H 0.0312 0.1270 0.6084 0.053 Uiso 1 1 calc R . . . .
C19 C 0.4749(4) 0.4325(3) 0.71150(18) 0.0394(6) Uani 1 1 d . . . . .
C37 C 0.3381(4) 0.0401(3) 0.5703(2) 0.0443(7) Uani 1 1 d . . . . .
H37 H 0.4165 0.0174 0.5604 0.053 Uiso 1 1 calc R . . . .
C24 C 0.5775(4) 0.4303(2) 0.67070(18) 0.0384(6) Uani 1 1 d . . . . .
C31 C 0.8774(4) 0.4359(3) 0.75231(19) 0.0418(7) Uani 1 1 d . . . . .
C30 C 0.6268(5) 0.2472(3) 0.5288(2) 0.0517(8) Uani 1 1 d . . . . .
H30 H 0.5338 0.2123 0.5331 0.062 Uiso 1 1 calc R . . . .
C14 C 0.7580(4) 0.4230(3) 0.95237(19) 0.0497(8) Uani 1 1 d . . . . .
H14 H 0.7975 0.3813 0.9818 0.060 Uiso 1 1 calc R . . . .
C12 C 0.3164(4) 0.2330(3) 0.8668(2) 0.0477(8) Uani 1 1 d . . . . .
H12 H 0.3652 0.3076 0.8916 0.057 Uiso 1 1 calc R . . . .
C6 C 0.6301(4) 0.1458(3) 0.9698(2) 0.0491(8) Uani 1 1 d . . . . .
H6 H 0.5395 0.1556 0.9722 0.059 Uiso 1 1 calc R . . . .
C23 C 0.5740(5) 0.4890(3) 0.6153(2) 0.0486(8) Uani 1 1 d . . . . .
H23 H 0.6431 0.4914 0.5884 0.058 Uiso 1 1 calc R . . . .
C2 C 0.8215(4) 0.1574(3) 0.9095(2) 0.0503(8) Uani 1 1 d . . . . .
H2 H 0.8596 0.1733 0.8704 0.060 Uiso 1 1 calc R . . . .
C36 C 0.9872(4) 0.3889(3) 0.7779(2) 0.0535(9) Uani 1 1 d . . . . .
H36 H 0.9647 0.3127 0.7635 0.064 Uiso 1 1 calc R . . . .
C17 C 0.6358(5) 0.5489(3) 0.8681(2) 0.0561(9) Uani 1 1 d . . . . .
H17 H 0.5925 0.5909 0.8405 0.067 Uiso 1 1 calc R . . . .
C8 C 0.3175(4) 0.0565(3) 0.8014(2) 0.0496(8) Uani 1 1 d . . . . .
H8 H 0.3677 0.0124 0.7811 0.060 Uiso 1 1 calc R . . . .
C20 C 0.3683(5) 0.4843(3) 0.6954(2) 0.0529(9) Uani 1 1 d . . . . .
H20 H 0.2987 0.4822 0.7220 0.063 Uiso 1 1 calc R . . . .
C5 C 0.7086(5) 0.1062(4) 1.0248(2) 0.0600(10) Uani 1 1 d . . . . .
H5 H 0.6694 0.0880 1.0631 0.072 Uiso 1 1 calc R . . . .
C22 C 0.4697(5) 0.5435(3) 0.5999(2) 0.0593(10) Uani 1 1 d . . . . .
H22 H 0.4697 0.5826 0.5632 0.071 Uiso 1 1 calc R . . . .
C29 C 0.6502(6) 0.2250(4) 0.4582(2) 0.0654(11) Uani 1 1 d . . . . .
H29 H 0.5727 0.1765 0.4152 0.079 Uiso 1 1 calc R . . . .
C3 C 0.9015(5) 0.1204(4) 0.9658(3) 0.0620(10) Uani 1 1 d . . . . .
H3 H 0.9942 0.1134 0.9651 0.074 Uiso 1 1 calc R . . . .
C4 C 0.8442(5) 0.0940(4) 1.0229(2) 0.0593(10) Uani 1 1 d . . . . .
H4 H 0.8973 0.0681 1.0599 0.071 Uiso 1 1 calc R . . . .
C32 C 0.9110(5) 0.5490(3) 0.7772(3) 0.0585(9) Uani 1 1 d . . . . .
H32 H 0.8378 0.5812 0.7616 0.070 Uiso 1 1 calc R . . . .
C21 C 0.3663(5) 0.5396(4) 0.6388(2) 0.0619(11) Uani 1 1 d . . . . .
H21 H 0.2943 0.5743 0.6272 0.074 Uiso 1 1 calc R . . . .
C9 C 0.1688(5) 0.0104(3) 0.7961(3) 0.0606(10) Uani 1 1 d . . . . .
H9 H 0.1201 -0.0648 0.7737 0.073 Uiso 1 1 calc R . . . .
C10 C 0.0926(4) 0.0765(4) 0.8242(3) 0.0626(11) Uani 1 1 d . . . . .
H10 H -0.0087 0.0462 0.8188 0.075 Uiso 1 1 calc R . . . .
C16 C 0.7479(6) 0.5991(3) 0.9375(2) 0.0710(13) Uani 1 1 d . . . . .
H16 H 0.7816 0.6756 0.9566 0.085 Uiso 1 1 calc R . . . .
C11 C 0.1654(5) 0.1851(4) 0.8594(3) 0.0636(11) Uani 1 1 d . . . . .
H11 H 0.1138 0.2286 0.8790 0.076 Uiso 1 1 calc R . . . .
C15 C 0.8108(6) 0.5367(3) 0.9792(2) 0.0673(12) Uani 1 1 d . . . . .
H15 H 0.8888 0.5713 1.0252 0.081 Uiso 1 1 calc R . . . .
C28 C 0.7878(7) 0.2747(4) 0.4516(3) 0.0714(13) Uani 1 1 d . . . . .
H28 H 0.8041 0.2589 0.4042 0.086 Uiso 1 1 calc R . . . .
C26 C 0.8785(5) 0.3716(4) 0.5856(3) 0.0651(11) Uani 1 1 d . . . . .
H26 H 0.9559 0.4216 0.6279 0.078 Uiso 1 1 calc R . . . .
C35 C 1.1298(5) 0.4555(4) 0.8249(3) 0.0663(12) Uani 1 1 d . . . . .
H35 H 1.2035 0.4239 0.8410 0.080 Uiso 1 1 calc R . . . .
C34 C 1.1631(5) 0.5688(5) 0.8481(3) 0.0732(13) Uani 1 1 d . . . . .
H34 H 1.2595 0.6134 0.8791 0.088 Uiso 1 1 calc R . . . .
C27 C 0.9010(6) 0.3472(5) 0.5143(3) 0.0776(14) Uani 1 1 d . . . . .
H27 H 0.9940 0.3806 0.5094 0.093 Uiso 1 1 calc R . . . .
C33 C 1.0547(6) 0.6149(4) 0.8255(3) 0.0782(14) Uani 1 1 d . . . . .
H33 H 1.0764 0.6909 0.8425 0.094 Uiso 1 1 calc R . . . .
C42 C 0.1344(11) 0.1931(6) 0.3935(5) 0.130(3) Uani 1 1 d . . . . .
H42A H 0.0524 0.1391 0.4003 0.157 Uiso 1 1 calc R . . . .
H42B H 0.1892 0.1538 0.3682 0.157 Uiso 1 1 calc R . . . .
Cl3 Cl 0.4391(4) 0.7936(2) 0.7976(3) 0.1927(16) Uani 1 1 d . . . . .
Cl4 Cl 0.7611(3) 0.8178(2) 0.8253(3) 0.1951(16) Uani 1 1 d . . . . .
C43 C 0.6088(12) 0.8554(11) 0.7938(10) 0.212(7) Uani 1 1 d . . . . .
H43A H 0.6355 0.9325 0.8211 0.255 Uiso 1 1 calc R . . . .
H43B H 0.5966 0.8525 0.7402 0.255 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 0.0181 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'
Br Br -0.6763 1.2805 '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'
Cu Cu -1.9646 0.5888 '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'
O O 0.0492 0.0322 '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'
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 Br1 115.74(3) . . ?
P1 Cu1 P2 111.45(3) . . ?
P2 Cu1 Br1 109.24(3) . . ?
N1 Cu1 Br1 104.46(8) . . ?
N1 Cu1 P1 109.42(8) . . ?
N1 Cu1 P2 105.86(7) . . ?
C13 P1 Cu1 111.26(10) . . ?
C13 P1 C1 102.76(14) . . ?
C1 P1 Cu1 124.63(11) . . ?
C7 P1 Cu1 110.03(10) . . ?
C7 P1 C13 105.24(14) . . ?
C7 P1 C1 101.02(14) . . ?
C25 P2 Cu1 114.60(11) . . ?
C25 P2 C24 101.87(15) . . ?
C24 P2 Cu1 114.51(11) . . ?
C31 P2 Cu1 116.70(11) . . ?
C31 P2 C25 102.26(16) . . ?
C31 P2 C24 105.09(15) . . ?
C18 O1 C19 116.4(2) . . ?
C41 N1 Cu1 124.0(2) . . ?
C37 N1 Cu1 120.0(2) . . ?
C37 N1 C41 116.0(3) . . ?
C18 C13 P1 118.4(2) . . ?
C18 C13 C14 117.7(3) . . ?
C14 C13 P1 123.5(3) . . ?
C38 C39 C39 122.2(4) . 2_556 ?
C38 C39 C40 116.5(3) . . ?
C40 C39 C39 121.4(4) . 2_556 ?
C6 C1 P1 122.9(2) . . ?
C6 C1 C2 118.8(3) . . ?
C2 C1 P1 118.3(2) . . ?
C12 C7 P1 124.4(2) . . ?
C12 C7 C8 118.8(3) . . ?
C8 C7 P1 116.7(3) . . ?
N1 C41 C40 123.7(3) . . ?
C13 C18 O1 116.4(3) . . ?
C17 C18 O1 121.8(3) . . ?
C17 C18 C13 121.8(3) . . ?
C30 C25 P2 117.3(3) . . ?
C26 C25 P2 124.3(3) . . ?
C26 C25 C30 118.4(4) . . ?
C37 C38 C39 119.9(3) . . ?
C41 C40 C39 119.8(3) . . ?
O1 C19 C24 119.9(3) . . ?
C20 C19 O1 118.0(3) . . ?
C20 C19 C24 122.0(3) . . ?
N1 C37 C38 124.0(3) . . ?
C19 C24 P2 120.2(2) . . ?
C19 C24 C23 117.1(3) . . ?
C23 C24 P2 122.5(3) . . ?
C36 C31 P2 117.2(3) . . ?
C32 C31 P2 123.7(3) . . ?
C32 C31 C36 119.1(3) . . ?
C29 C30 C25 121.0(4) . . ?
C15 C14 C13 120.7(3) . . ?
C7 C12 C11 119.5(4) . . ?
C1 C6 C5 120.8(3) . . ?
C22 C23 C24 121.3(4) . . ?
C1 C2 C3 120.2(3) . . ?
C35 C36 C31 120.1(4) . . ?
C16 C17 C18 119.1(4) . . ?
C9 C8 C7 120.7(4) . . ?
C19 C20 C21 119.1(4) . . ?
C4 C5 C6 120.0(4) . . ?
C21 C22 C23 119.8(3) . . ?
C28 C29 C30 119.9(4) . . ?
C4 C3 C2 120.4(4) . . ?
C5 C4 C3 119.9(3) . . ?
C31 C32 C33 120.1(4) . . ?
C22 C21 C20 120.5(4) . . ?
C8 C9 C10 119.8(4) . . ?
C11 C10 C9 119.9(3) . . ?
C17 C16 C15 120.5(4) . . ?
C10 C11 C12 121.2(4) . . ?
C14 C15 C16 120.0(4) . . ?
C27 C28 C29 120.2(4) . . ?
C25 C26 C27 120.0(4) . . ?
C34 C35 C36 120.2(4) . . ?
C33 C34 C35 119.9(4) . . ?
C28 C27 C26 120.7(5) . . ?
C34 C33 C32 120.5(5) . . ?
Cl2 C42 Cl1 110.7(4) . . ?
Cl3 C43 Cl4 124.4(6) . . ?
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
Br1 Cu1 2.4551(5) . ?
Cu1 P1 2.2734(8) . ?
Cu1 P2 2.2837(8) . ?
Cu1 N1 2.123(3) . ?
P1 C13 1.829(3) . ?
P1 C1 1.830(3) . ?
P1 C7 1.816(3) . ?
P2 C25 1.830(3) . ?
P2 C24 1.834(3) . ?
P2 C31 1.822(3) . ?
Cl2 C42 1.703(9) . ?
Cl1 C42 1.773(8) . ?
O1 C18 1.391(4) . ?
O1 C19 1.394(4) . ?
N1 C41 1.340(4) . ?
N1 C37 1.335(4) . ?
C13 C18 1.388(4) . ?
C13 C14 1.400(4) . ?
C39 C39 1.491(5) 2_556 ?
C39 C38 1.384(5) . ?
C39 C40 1.391(4) . ?
C1 C6 1.386(5) . ?
C1 C2 1.388(5) . ?
C7 C12 1.386(5) . ?
C7 C8 1.392(5) . ?
C41 C40 1.382(4) . ?
C18 C17 1.386(5) . ?
C25 C30 1.392(5) . ?
C25 C26 1.389(5) . ?
C38 C37 1.382(4) . ?
C19 C24 1.398(5) . ?
C19 C20 1.379(5) . ?
C24 C23 1.401(4) . ?
C31 C36 1.392(5) . ?
C31 C32 1.382(5) . ?
C30 C29 1.381(6) . ?
C14 C15 1.381(6) . ?
C12 C11 1.394(5) . ?
C6 C5 1.387(5) . ?
C23 C22 1.386(6) . ?
C2 C3 1.390(5) . ?
C36 C35 1.384(6) . ?
C17 C16 1.375(6) . ?
C8 C9 1.380(5) . ?
C20 C21 1.391(5) . ?
C5 C4 1.373(6) . ?
C22 C21 1.373(6) . ?
C29 C28 1.372(8) . ?
C3 C4 1.378(6) . ?
C32 C33 1.395(6) . ?
C9 C10 1.382(7) . ?
C10 C11 1.352(7) . ?
C16 C15 1.382(7) . ?
C28 C27 1.365(8) . ?
C26 C27 1.392(6) . ?
C35 C34 1.383(8) . ?
C34 C33 1.361(8) . ?
Cl3 C43 1.660(10) . ?
Cl4 C43 1.680(11) . ?
