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#$Date: 2022-05-05 23:44:45 +0300 (Thu, 05 May 2022) $
#$Revision: 275020 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/13/7061327.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_7061327
loop_
_publ_author_name
'Yin, Xiaolin'
'Liu, Chunmei'
'Liu, Shuang'
'Cao, Mengmeng'
'Rawson, Jeremy M.'
'Xu, Yan'
'Zhang, Bin'
_publ_section_title
;
 Structural characterization and luminescence properties of trigonal Cu(i)
 iodine/bromine complexes comprising cation--π interactions
;
_journal_issue                   13
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              6185
_journal_page_last               6192
_journal_paper_doi               10.1039/D2NJ00318J
_journal_volume                  46
_journal_year                    2022
_chemical_formula_moiety         'C43 H32 Br Cu N2 P2'
_chemical_formula_sum            'C43 H32 Br Cu N2 P2'
_chemical_formula_weight         782.09
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2021-09-23
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2022-02-11 deposited with the CCDC.	2022-02-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.6373(18)
_cell_length_b                   17.157(3)
_cell_length_c                   19.959(3)
_cell_measurement_reflns_used    9261
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      26.659
_cell_measurement_theta_min      2.473
_cell_volume                     3642.6(10)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0477
_diffrn_reflns_av_unetI/netI     0.0442
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            51998
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.482
_diffrn_reflns_theta_min         3.040
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.818
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6743
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0873 before and 0.0704 after correction. The Ratio of minimum to maximum transmission is 0.9044. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.426
_exptl_crystal_description       prism
_exptl_crystal_F_000             1592
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.282
_refine_diff_density_min         -0.388
_refine_diff_density_rms         0.045
_refine_ls_abs_structure_details
;
 Flack x determined using 2428 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.005(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     442
_refine_ls_number_reflns         8321
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0527
_refine_ls_R_factor_gt           0.0305
_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)+(0.0281P)²+0.1706P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0600
_refine_ls_wR_factor_ref         0.0657
_reflns_Friedel_coverage         0.796
_reflns_Friedel_fraction_full    0.995
_reflns_Friedel_fraction_max     0.996
_reflns_number_gt                6530
_reflns_number_total             8321
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2nj00318j2.cif
_cod_data_source_block           mo_190614m_0m
_cod_depositor_comments
'Adding full bibliography for 7061326--7061328.cif.'
_cod_original_cell_volume        3642.7(11)
_cod_database_code               7061327
_shelx_shelxl_version_number     2014/7
_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   0.747
_shelx_estimated_absorpt_t_min   0.713
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C9(H9), C10(H10), C11(H11), C12(H12),
 C15(H15), C16(H16), C17(H17), C18(H18), C19(H19), C21(H21), C22(H22), C23(H23),
  C24(H24), C25(H25), C27(H27), C28(H28), C29(H29), C30(H30), C31(H31),
 C34(H34), C35(H35), C36(H36), C37(H37), C39(H39), C40(H40), C41(H41), C42(H42),
  C43(H43)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -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 0.45437(4) 0.44763(2) 0.75144(2) 0.06348(13) Uani 1 1 d . . . . .
Cu1 Cu 0.62262(4) 0.45368(2) 0.67601(2) 0.04142(11) Uani 1 1 d . . . . .
P1 P 0.81594(8) 0.41353(5) 0.70971(4) 0.03511(18) Uani 1 1 d . . . . .
P2 P 0.60055(8) 0.53163(5) 0.58655(4) 0.0399(2) Uani 1 1 d . . . . .
N1 N 0.5918(3) 0.35431(16) 0.56414(14) 0.0426(7) Uani 1 1 d . . . . .
N2 N 0.7897(2) 0.31374(14) 0.58286(12) 0.0347(6) Uani 1 1 d . . . . .
C1 C 0.4879(3) 0.2471(2) 0.6304(2) 0.0540(10) Uani 1 1 d . . . . .
H1 H 0.4059 0.2644 0.6237 0.065 Uiso 1 1 calc R . . . .
C2 C 0.5113(4) 0.1816(2) 0.6679(2) 0.0581(10) Uani 1 1 d . . . . .
H2 H 0.4446 0.1543 0.6868 0.070 Uiso 1 1 calc R . . . .
C3 C 0.6342(4) 0.1554(2) 0.6782(2) 0.0584(10) Uani 1 1 d . . . . .
H3 H 0.6479 0.1110 0.7038 0.070 Uiso 1 1 calc R . . . .
C4 C 0.7348(3) 0.19379(19) 0.65126(18) 0.0504(9) Uani 1 1 d . . . . .
H4 H 0.8164 0.1758 0.6574 0.060 Uiso 1 1 calc R . . . .
C5 C 0.7104(3) 0.26026(18) 0.61453(15) 0.0371(7) Uani 1 1 d . . . . .
C6 C 0.5887(3) 0.28713(18) 0.60256(16) 0.0403(8) Uani 1 1 d . . . . .
C7 C 0.7118(3) 0.36894(17) 0.55383(14) 0.0351(7) Uani 1 1 d . . . . .
C8 C 0.7638(3) 0.43421(18) 0.51524(15) 0.0360(7) Uani 1 1 d . . . . .
C9 C 0.8551(3) 0.4188(2) 0.46667(15) 0.0416(8) Uani 1 1 d . . . . .
H9 H 0.8834 0.3680 0.4607 0.050 Uiso 1 1 calc R . . . .
C10 C 0.9038(3) 0.4774(2) 0.42754(16) 0.0454(9) Uani 1 1 d . . . . .
H10 H 0.9631 0.4659 0.3948 0.055 Uiso 1 1 calc R . . . .
C11 C 0.8647(3) 0.5529(2) 0.43690(16) 0.0469(8) Uani 1 1 d . . . . .
H11 H 0.8986 0.5928 0.4110 0.056 Uiso 1 1 calc R . . . .
C12 C 0.7750(3) 0.56930(19) 0.48491(16) 0.0426(8) Uani 1 1 d . . . . .
H12 H 0.7497 0.6207 0.4911 0.051 Uiso 1 1 calc R . . . .
C13 C 0.7216(3) 0.51113(19) 0.52417(15) 0.0362(7) Uani 1 1 d . . . . .
C14 C 0.4552(3) 0.5245(2) 0.5379(2) 0.0524(9) Uani 1 1 d . . . . .
C15 C 0.4540(4) 0.5137(3) 0.4697(2) 0.0772(13) Uani 1 1 d . . . . .
H15 H 0.5295 0.5090 0.4466 0.093 Uiso 1 1 calc R . . . .
C16 C 0.3417(6) 0.5098(3) 0.4350(3) 0.108(2) Uani 1 1 d . . . . .
H16 H 0.3417 0.5027 0.3888 0.130 Uiso 1 1 calc R . . . .
C17 C 0.2315(6) 0.5165(4) 0.4688(4) 0.123(3) Uani 1 1 d . . . . .
H17 H 0.1560 0.5147 0.4453 0.147 Uiso 1 1 calc R . . . .
C18 C 0.2297(5) 0.5260(4) 0.5370(4) 0.113(2) Uani 1 1 d . . . . .
H18 H 0.1537 0.5294 0.5598 0.136 Uiso 1 1 calc R . . . .
C19 C 0.3431(4) 0.5306(3) 0.5717(3) 0.0869(16) Uani 1 1 d . . . . .
H19 H 0.3429 0.5377 0.6179 0.104 Uiso 1 1 calc R . . . .
C20 C 0.6150(4) 0.63625(19) 0.60182(17) 0.0492(9) Uani 1 1 d . . . . .
C21 C 0.5694(4) 0.6912(2) 0.5577(2) 0.0674(12) Uani 1 1 d . . . . .
H21 H 0.5264 0.6757 0.5194 0.081 Uiso 1 1 calc R . . . .
C22 C 0.5880(5) 0.7701(2) 0.5709(3) 0.0852(17) Uani 1 1 d . . . . .
H22 H 0.5614 0.8071 0.5399 0.102 Uiso 1 1 calc R . . . .
C23 C 0.6438(6) 0.7933(3) 0.6276(3) 0.0944(18) Uani 1 1 d . . . . .
H23 H 0.6538 0.8463 0.6360 0.113 Uiso 1 1 calc R . . . .
C24 C 0.6866(6) 0.7399(3) 0.6737(3) 0.0985(17) Uani 1 1 d . . . . .
H24 H 0.7254 0.7564 0.7130 0.118 Uiso 1 1 calc R . . . .
C25 C 0.6707(5) 0.6600(2) 0.6605(2) 0.0720(12) Uani 1 1 d . . . . .
H25 H 0.6979 0.6233 0.6915 0.086 Uiso 1 1 calc R . . . .
C26 C 0.8805(3) 0.50492(17) 0.74077(16) 0.0400(7) Uani 1 1 d . . . . .
C27 C 0.9512(4) 0.5534(2) 0.7017(2) 0.0695(11) Uani 1 1 d . . . . .
H27 H 0.9775 0.5370 0.6596 0.083 Uiso 1 1 calc R . . . .
C28 C 0.9841(5) 0.6274(3) 0.7246(3) 0.0899(17) Uani 1 1 d . . . . .
H28 H 1.0340 0.6594 0.6981 0.108 Uiso 1 1 calc R . . . .
C29 C 0.9443(4) 0.6532(2) 0.7849(2) 0.0694(12) Uani 1 1 d . . . . .
H29 H 0.9645 0.7032 0.7993 0.083 Uiso 1 1 calc R . . . .
C30 C 0.8748(4) 0.6057(2) 0.8241(2) 0.0700(11) Uani 1 1 d . . . . .
H30 H 0.8484 0.6229 0.8660 0.084 Uiso 1 1 calc R . . . .
C31 C 0.8427(4) 0.5323(2) 0.80301(18) 0.0546(10) Uani 1 1 d . . . . .
H31 H 0.7949 0.5004 0.8308 0.066 Uiso 1 1 calc R . . . .
C32 C 0.9436(3) 0.37317(18) 0.65738(14) 0.0355(7) Uani 1 1 d . . . . .
C33 C 0.9181(3) 0.32648(18) 0.60185(15) 0.0360(7) Uani 1 1 d . . . . .
C34 C 1.0124(3) 0.2914(2) 0.56545(18) 0.0498(9) Uani 1 1 d . . . . .
H34 H 0.9927 0.2586 0.5299 0.060 Uiso 1 1 calc R . . . .
C35 C 1.1366(3) 0.3052(2) 0.5822(2) 0.0585(10) Uani 1 1 d . . . . .
H35 H 1.2007 0.2824 0.5573 0.070 Uiso 1 1 calc R . . . .
C36 C 1.1654(3) 0.3528(2) 0.6357(2) 0.0569(10) Uani 1 1 d . . . . .
H36 H 1.2489 0.3629 0.6464 0.068 Uiso 1 1 calc R . . . .
C37 C 1.0702(3) 0.3855(2) 0.67362(18) 0.0468(8) Uani 1 1 d . . . . .
H37 H 1.0906 0.4161 0.7105 0.056 Uiso 1 1 calc R . . . .
C38 C 0.8197(3) 0.34831(18) 0.78182(15) 0.0404(8) Uani 1 1 d . . . . .
C39 C 0.7143(3) 0.30271(19) 0.79357(17) 0.0487(9) Uani 1 1 d . . . . .
H39 H 0.6442 0.3066 0.7659 0.058 Uiso 1 1 calc R . . . .
C40 C 0.7148(5) 0.2510(2) 0.8475(2) 0.0656(12) Uani 1 1 d . . . . .
H40 H 0.6445 0.2201 0.8556 0.079 Uiso 1 1 calc R . . . .
C41 C 0.8154(5) 0.2451(2) 0.8878(2) 0.0690(12) Uani 1 1 d . . . . .
H41 H 0.8141 0.2102 0.9234 0.083 Uiso 1 1 calc R . . . .
C42 C 0.9198(5) 0.2899(3) 0.87718(19) 0.0688(12) Uani 1 1 d . . . . .
H42 H 0.9887 0.2858 0.9057 0.083 Uiso 1 1 calc R . . . .
C43 C 0.9225(4) 0.3417(2) 0.82361(17) 0.0547(9) Uani 1 1 d . . . . .
H43 H 0.9937 0.3719 0.8159 0.066 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'
Br Br -0.2901 2.4595 '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'
N N 0.0061 0.0033 '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'
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 119.24(3) . . ?
P2 Cu1 Br1 117.28(3) . . ?
P2 Cu1 P1 120.76(3) . . ?
C26 P1 Cu1 100.43(11) . . ?
C26 P1 C32 103.78(15) . . ?
C26 P1 C38 104.57(15) . . ?
C32 P1 Cu1 127.72(10) . . ?
C38 P1 Cu1 116.08(12) . . ?
C38 P1 C32 101.55(14) . . ?
C13 P2 Cu1 110.75(10) . . ?
C13 P2 C14 102.78(16) . . ?
C13 P2 C20 104.10(15) . . ?
C14 P2 Cu1 118.11(12) . . ?
C20 P2 Cu1 116.37(12) . . ?
C20 P2 C14 103.00(17) . . ?
C7 N1 C6 105.5(3) . . ?
C5 N2 C33 123.7(3) . . ?
C7 N2 C5 106.1(3) . . ?
C7 N2 C33 125.2(3) . . ?
C2 C1 H1 120.6 . . ?
C2 C1 C6 118.8(3) . . ?
C6 C1 H1 120.6 . . ?
C1 C2 H2 119.6 . . ?
C1 C2 C3 120.8(3) . . ?
C3 C2 H2 119.6 . . ?
C2 C3 H3 119.3 . . ?
C4 C3 C2 121.3(3) . . ?
C4 C3 H3 119.3 . . ?
C3 C4 H4 121.3 . . ?
C3 C4 C5 117.4(3) . . ?
C5 C4 H4 121.3 . . ?
C4 C5 N2 132.0(3) . . ?
C4 C5 C6 122.6(3) . . ?
C6 C5 N2 105.4(3) . . ?
N1 C6 C1 130.6(3) . . ?
N1 C6 C5 110.4(3) . . ?
C1 C6 C5 119.0(3) . . ?
N1 C7 N2 112.6(3) . . ?
N1 C7 C8 126.4(3) . . ?
N2 C7 C8 121.0(3) . . ?
C9 C8 C7 118.8(3) . . ?
C9 C8 C13 119.2(3) . . ?
C13 C8 C7 122.0(3) . . ?
C8 C9 H9 119.4 . . ?
C10 C9 C8 121.2(3) . . ?
C10 C9 H9 119.4 . . ?
C9 C10 H10 120.1 . . ?
C9 C10 C11 119.9(3) . . ?
C11 C10 H10 120.1 . . ?
C10 C11 H11 120.2 . . ?
C10 C11 C12 119.7(3) . . ?
C12 C11 H11 120.2 . . ?
C11 C12 H12 119.1 . . ?
C11 C12 C13 121.8(3) . . ?
C13 C12 H12 119.1 . . ?
C8 C13 P2 119.5(2) . . ?
C12 C13 P2 122.3(2) . . ?
C12 C13 C8 118.2(3) . . ?
C15 C14 P2 122.9(3) . . ?
C19 C14 P2 117.8(3) . . ?
C19 C14 C15 119.3(4) . . ?
C14 C15 H15 119.7 . . ?
C14 C15 C16 120.7(5) . . ?
C16 C15 H15 119.7 . . ?
C15 C16 H16 120.2 . . ?
C17 C16 C15 119.6(6) . . ?
C17 C16 H16 120.2 . . ?
C16 C17 H17 119.5 . . ?
C16 C17 C18 121.0(6) . . ?
C18 C17 H17 119.5 . . ?
C17 C18 H18 120.4 . . ?
C17 C18 C19 119.3(5) . . ?
C19 C18 H18 120.4 . . ?
C14 C19 C18 120.1(5) . . ?
C14 C19 H19 119.9 . . ?
C18 C19 H19 119.9 . . ?
C21 C20 P2 122.4(3) . . ?
C25 C20 P2 118.0(3) . . ?
C25 C20 C21 119.5(3) . . ?
C20 C21 H21 120.2 . . ?
C20 C21 C22 119.6(4) . . ?
C22 C21 H21 120.2 . . ?
C21 C22 H22 119.6 . . ?
C23 C22 C21 120.7(5) . . ?
C23 C22 H22 119.6 . . ?
C22 C23 H23 119.5 . . ?
C22 C23 C24 121.0(4) . . ?
C24 C23 H23 119.5 . . ?
C23 C24 H24 120.5 . . ?
C23 C24 C25 118.9(5) . . ?
C25 C24 H24 120.5 . . ?
C20 C25 C24 120.1(4) . . ?
C20 C25 H25 120.0 . . ?
C24 C25 H25 120.0 . . ?
C27 C26 P1 122.5(3) . . ?
C27 C26 C31 117.7(3) . . ?
C31 C26 P1 119.1(2) . . ?
C26 C27 H27 119.8 . . ?
C26 C27 C28 120.4(4) . . ?
C28 C27 H27 119.8 . . ?
C27 C28 H28 119.6 . . ?
C29 C28 C27 120.8(4) . . ?
C29 C28 H28 119.6 . . ?
C28 C29 H29 120.3 . . ?
C28 C29 C30 119.3(4) . . ?
C30 C29 H29 120.3 . . ?
C29 C30 H30 119.6 . . ?
C29 C30 C31 120.9(4) . . ?
C31 C30 H30 119.6 . . ?
C26 C31 H31 119.6 . . ?
C30 C31 C26 120.9(4) . . ?
C30 C31 H31 119.6 . . ?
C33 C32 P1 121.5(2) . . ?
C33 C32 C37 117.2(3) . . ?
C37 C32 P1 121.3(2) . . ?
C32 C33 N2 118.9(3) . . ?
C34 C33 N2 119.2(3) . . ?
C34 C33 C32 122.0(3) . . ?
C33 C34 H34 120.2 . . ?
C33 C34 C35 119.5(3) . . ?
C35 C34 H34 120.2 . . ?
C34 C35 H35 120.0 . . ?
C36 C35 C34 120.0(3) . . ?
C36 C35 H35 120.0 . . ?
C35 C36 H36 120.0 . . ?
C35 C36 C37 120.1(3) . . ?
C37 C36 H36 120.0 . . ?
C32 C37 H37 119.4 . . ?
C36 C37 C32 121.1(3) . . ?
C36 C37 H37 119.4 . . ?
C39 C38 P1 117.5(3) . . ?
C43 C38 P1 123.0(3) . . ?
C43 C38 C39 119.5(3) . . ?
C38 C39 H39 120.5 . . ?
C38 C39 C40 119.1(4) . . ?
C40 C39 H39 120.5 . . ?
C39 C40 H40 119.6 . . ?
C41 C40 C39 120.9(4) . . ?
C41 C40 H40 119.6 . . ?
C40 C41 H41 119.6 . . ?
C40 C41 C42 120.8(4) . . ?
C42 C41 H41 119.6 . . ?
C41 C42 H42 120.1 . . ?
C41 C42 C43 119.7(4) . . ?
C43 C42 H42 120.1 . . ?
C38 C43 C42 120.0(4) . . ?
C38 C43 H43 120.0 . . ?
C42 C43 H43 120.0 . . ?
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 2.3410(6) . ?
Cu1 P1 2.2706(10) . ?
Cu1 P2 2.2432(9) . ?
P1 C26 1.821(3) . ?
P1 C32 1.848(3) . ?
P1 C38 1.824(3) . ?
P2 C13 1.825(3) . ?
P2 C14 1.830(4) . ?
P2 C20 1.827(3) . ?
N1 C6 1.385(4) . ?
N1 C7 1.317(4) . ?
N2 C5 1.397(4) . ?
N2 C7 1.385(4) . ?
N2 C33 1.435(4) . ?
C1 H1 0.9300 . ?
C1 C2 1.374(5) . ?
C1 C6 1.390(5) . ?
C2 H2 0.9300 . ?
C2 C3 1.397(5) . ?
C3 H3 0.9300 . ?
C3 C4 1.366(5) . ?
C4 H4 0.9300 . ?
C4 C5 1.380(5) . ?
C5 C6 1.394(5) . ?
C7 C8 1.468(4) . ?
C8 C9 1.398(4) . ?
C8 C13 1.405(4) . ?
C9 H9 0.9300 . ?
C9 C10 1.374(5) . ?
C10 H10 0.9300 . ?
C10 C11 1.374(5) . ?
C11 H11 0.9300 . ?
C11 C12 1.381(4) . ?
C12 H12 0.9300 . ?
C12 C13 1.390(5) . ?
C14 C15 1.374(6) . ?
C14 C19 1.374(6) . ?
C15 H15 0.9300 . ?
C15 C16 1.381(6) . ?
C16 H16 0.9300 . ?
C16 C17 1.357(9) . ?
C17 H17 0.9300 . ?
C17 C18 1.371(9) . ?
C18 H18 0.9300 . ?
C18 C19 1.393(8) . ?
C19 H19 0.9300 . ?
C20 C21 1.378(5) . ?
C20 C25 1.374(5) . ?
C21 H21 0.9300 . ?
C21 C22 1.393(6) . ?
C22 H22 0.9300 . ?
C22 C23 1.339(7) . ?
C23 H23 0.9300 . ?
C23 C24 1.375(7) . ?
C24 H24 0.9300 . ?
C24 C25 1.406(6) . ?
C25 H25 0.9300 . ?
C26 C27 1.366(5) . ?
C26 C31 1.387(5) . ?
C27 H27 0.9300 . ?
C27 C28 1.393(6) . ?
C28 H28 0.9300 . ?
C28 C29 1.350(6) . ?
C29 H29 0.9300 . ?
C29 C30 1.350(6) . ?
C30 H30 0.9300 . ?
C30 C31 1.371(5) . ?
C31 H31 0.9300 . ?
C32 C33 1.394(4) . ?
C32 C37 1.401(5) . ?
C33 C34 1.377(4) . ?
C34 H34 0.9300 . ?
C34 C35 1.383(5) . ?
C35 H35 0.9300 . ?
C35 C36 1.380(5) . ?
C36 H36 0.9300 . ?
C36 C37 1.382(5) . ?
C37 H37 0.9300 . ?
C38 C39 1.387(5) . ?
C38 C43 1.381(5) . ?
C39 H39 0.9300 . ?
C39 C40 1.394(5) . ?
C40 H40 0.9300 . ?
C40 C41 1.344(6) . ?
C41 H41 0.9300 . ?
C41 C42 1.367(7) . ?
C42 H42 0.9300 . ?
C42 C43 1.390(5) . ?
C43 H43 0.9300 . ?
