#------------------------------------------------------------------------------
#$Date: 2020-10-06 13:32:59 +0300 (Tue, 06 Oct 2020) $
#$Revision: 257858 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/96/7059640.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_7059640
loop_
_publ_author_name
'Berezin, Alexey S.'
'Artem'ev, Alexander V.'
'Komarov, Vladislav Y.'
'Baranov, Andrey Y.'
_publ_section_title
;
 A copper(i) bromide organic--inorganic zwitterionic coordination compound
 with a new type of core: structure, luminescence properties, and DFT
 calculations
;
_journal_issue                   23
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              9858
_journal_page_last               9862
_journal_paper_doi               10.1039/D0NJ01835J
_journal_volume                  44
_journal_year                    2020
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C15 H15 Br5 Cu2 N3 P'
_chemical_formula_sum            'C15 H15 Br5 Cu2 N3 P'
_chemical_formula_weight         794.90
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2020-04-07
_audit_creation_method
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_audit_update_record
;
2020-04-07 deposited with the CCDC.	2020-05-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 117.615(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.5473(9)
_cell_length_b                   7.4108(3)
_cell_length_c                   16.1324(8)
_cell_measurement_reflns_used    5959
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.95
_cell_measurement_theta_min      2.97
_cell_volume                     2176.67(17)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'Bruker APEX2 CCD area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0301
_diffrn_reflns_av_unetI/netI     0.0443
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            15694
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.523
_diffrn_reflns_theta_min         2.237
_diffrn_source                   'sealed tube'
_diffrn_source_current           35.0
_diffrn_source_power             1.75
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    11.212
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.5601
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0813 before and 0.0337 after correction.
The Ratio of minimum to maximum transmission is 0.7507.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    2.426
_exptl_crystal_description       plate
_exptl_crystal_F_000             1496
_exptl_crystal_size_max          0.169
_exptl_crystal_size_mid          0.108
_exptl_crystal_size_min          0.092
_refine_diff_density_max         2.204
_refine_diff_density_min         -2.806
_refine_diff_density_rms         0.151
_refine_ls_abs_structure_details
;
 Flack x determined using 2454 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.010(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     251
_refine_ls_number_reflns         6435
_refine_ls_number_restraints     146
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0460
_refine_ls_R_factor_gt           0.0356
_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)+(0.0202P)²+15.4747P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0665
_refine_ls_wR_factor_ref         0.0698
_reflns_Friedel_coverage         0.984
_reflns_Friedel_fraction_full    0.997
_reflns_Friedel_fraction_max     0.956
_reflns_number_gt                5652
_reflns_number_total             6435
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0nj01835j2.cif
_cod_data_source_block           cupypbr1s2(orange)_150k
_cod_depositor_comments
;Adding full bibliography for 7059640.cif.

 Adding full bibliography for 7059640.cif.
;
_cod_database_code               7059640
_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   0.425
_shelx_estimated_absorpt_t_min   0.253
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2. Restrained distances
 C12B-C11B \\sim C12A-C11A \\sim C22-C21 \\sim C32-C31
 with sigma of 0.02
 N1B-C15B \\sim N1A-C15A \\sim N3-C35 \\sim N2-C25
 with sigma of 0.02
 N1A-C11A \\sim N1B-C11B \\sim N2-C21 \\sim N3-C31
 with sigma of 0.02
 C13B-C12B \\sim C13A-C12A \\sim C23-C22 \\sim C33-C32
 with sigma of 0.02
 C14B-C13B \\sim C14A-C13A \\sim C24-C23 \\sim C34-C33
 with sigma of 0.02
 C15B-C14B \\sim C15A-C14A \\sim C35-C34 \\sim C25-C24
 with sigma of 0.02
3. Restrained planarity
 N1B, C11B, C12B, C13B, C14B, C15B
 with sigma of 0.1
 N1A, C11A, C12A, C13A, C14A, C15A
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
Uanis(C11B) \\sim Ueq, Uanis(C11A) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
Uanis(C11A) = Uanis(C11B)
Uanis(C12B) = Uanis(N1A)
Uanis(C14B) = Uanis(C14A)
Uanis(C13B) = Uanis(C15A)
Uanis(N1B) = Uanis(C12A)
Uanis(C15B) = Uanis(C13A)
5. Rigid body (RIGU) restrains
 P1, N1B, C11B, C12B, C13B, C14B, C15B
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 P1, N1A, C11A, C12A, C13A, C14A, C15A
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
6. Others
 Sof(Br4B)=Sof(N1B)=Sof(H1B)=Sof(C11B)=Sof(C12B)=Sof(H12B)=Sof(C13B)=Sof(H13B)=
 Sof(C14B)=Sof(H14B)=Sof(C15B)=Sof(H15B)=1-FVAR(1)
 Sof(Br4A)=Sof(N1A)=Sof(H1A)=Sof(C11A)=Sof(C12A)=Sof(H12A)=Sof(C13A)=Sof(H13A)=
 Sof(C14A)=Sof(H14A)=Sof(C15A)=Sof(H15A)=FVAR(1)
 Fixed U11: Br4A(0.01853) Br4B(0.01853)
 Fixed U12: Br4A(-0.009892) Br4B(-0.009892)
 Fixed U13: Br4A(0.000443) Br4B(0.000443)
 Fixed U22: Br4A(0.0325) Br4B(0.0325)
 Fixed U23: Br4A(-0.00974) Br4B(-0.00974)
 Fixed U33: Br4A(0.02461) Br4B(0.02461)
7.a Aromatic/amide H refined with riding coordinates:
 N2(H2), N3(H3), C22(H22), C23(H23), C24(H24), C25(H25), C32(H32), C33(H33),
 C34(H34), C35(H35), N1A(H1A), C12A(H12A), C13A(H13A), C14A(H14A), C15A(H15A),
 N1B(H1B), C12B(H12B), C13B(H13B), C14B(H14B), C15B(H15B)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, 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_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 0.67828(4) 0.67377(11) 0.54828(5) 0.02458(17) Uani 1 1 d . . . . .
Br2 Br 0.59249(4) 0.49582(10) 0.71839(5) 0.01901(15) Uani 1 1 d . . . . .
Br3 Br 0.37967(4) 0.62669(10) 0.61693(5) 0.02130(16) Uani 1 1 d . . . . .
Br5 Br 0.50999(4) 0.94693(10) 0.57034(6) 0.02754(18) Uani 1 1 d . . . . .
Cu1 Cu 0.63034(6) 0.77905(15) 0.65179(7) 0.0280(2) Uani 1 1 d . . . . .
Cu2 Cu 0.48464(5) 0.62918(12) 0.58319(6) 0.01618(18) Uani 1 1 d . . . . .
P1 P 0.46834(9) 0.4821(2) 0.45712(12) 0.0126(3) Uani 1 1 d . U . . .
N2 N 0.5950(3) 0.2906(8) 0.5431(4) 0.0166(12) Uani 1 1 d D . . . .
H2 H 0.5909 0.3251 0.5926 0.020 Uiso 1 1 calc R U . . .
N3 N 0.3588(3) 0.3047(9) 0.4688(4) 0.0176(12) Uani 1 1 d D . . . .
H3 H 0.3740 0.3743 0.5184 0.021 Uiso 1 1 calc R U . . .
C21 C 0.5413(3) 0.3385(9) 0.4575(5) 0.0137(13) Uani 1 1 d D . . . .
C22 C 0.5480(4) 0.2853(10) 0.3797(5) 0.0184(14) Uani 1 1 d D . . . .
H22 H 0.5109 0.3153 0.3188 0.022 Uiso 1 1 calc R U . . .
C23 C 0.6093(4) 0.1879(10) 0.3912(6) 0.0220(16) Uani 1 1 d D . . . .
H23 H 0.6147 0.1525 0.3381 0.026 Uiso 1 1 calc R U . . .
C24 C 0.6622(4) 0.1425(11) 0.4795(6) 0.0257(17) Uani 1 1 d D . . . .
H24 H 0.7043 0.0762 0.4875 0.031 Uiso 1 1 calc R U . . .
C25 C 0.6541(4) 0.1932(10) 0.5562(5) 0.0208(15) Uani 1 1 d D . . . .
H25 H 0.6898 0.1600 0.6174 0.025 Uiso 1 1 calc R U . . .
C31 C 0.3910(3) 0.3232(9) 0.4125(5) 0.0138(13) Uani 1 1 d D . . . .
C32 C 0.3646(4) 0.2175(10) 0.3324(5) 0.0222(16) Uani 1 1 d D . . . .
H32 H 0.3850 0.2287 0.2905 0.027 Uiso 1 1 calc R U . . .
C33 C 0.3083(4) 0.0955(11) 0.3137(6) 0.0246(17) Uani 1 1 d D . . . .
H33 H 0.2891 0.0252 0.2581 0.029 Uiso 1 1 calc R U . . .
C34 C 0.2801(4) 0.0765(11) 0.3765(6) 0.0245(17) Uani 1 1 d D . . . .
H34 H 0.2437 -0.0120 0.3665 0.029 Uiso 1 1 calc R U . . .
C35 C 0.3055(4) 0.1874(12) 0.4529(6) 0.0244(17) Uani 1 1 d D . . . .
H35 H 0.2849 0.1804 0.4948 0.029 Uiso 1 1 calc R U . . .
Br4A Br 0.72561(11) 0.9344(3) 0.78697(9) 0.025 Uani 0.728(8) 1 d . . P A 1
N1A N 0.3802(8) 0.6595(19) 0.2925(8) 0.0155(14) Uani 0.728(8) 1 d D U P A 1
H1A H 0.3448 0.6061 0.2993 0.019 Uiso 0.728(8) 1 calc R U P A 1
C11A C 0.4519(8) 0.625(3) 0.3551(12) 0.0124(12) Uani 0.728(8) 1 d D U P A 1
C12A C 0.5078(9) 0.708(2) 0.3452(10) 0.0151(16) Uani 0.728(8) 1 d D U P A 1
H12A H 0.5577 0.6844 0.3884 0.018 Uiso 0.728(8) 1 calc R U P A 1
C13A C 0.4904(6) 0.8251(17) 0.2717(7) 0.0183(17) Uani 0.728(8) 1 d D U P A 1
H13A H 0.5286 0.8812 0.2635 0.022 Uiso 0.728(8) 1 calc R U P A 1
C14A C 0.4178(6) 0.8624(16) 0.2096(8) 0.0189(18) Uani 0.728(8) 1 d D U P A 1
H14A H 0.4061 0.9471 0.1605 0.023 Uiso 0.728(8) 1 calc R U P A 1
C15A C 0.3631(6) 0.7747(16) 0.2201(8) 0.0174(17) Uani 0.728(8) 1 d D U P A 1
H15A H 0.3131 0.7951 0.1766 0.021 Uiso 0.728(8) 1 calc R U P A 1
Br4B Br 0.7094(3) 0.9729(8) 0.7811(3) 0.025 Uani 0.272(8) 1 d . . P A 2
N1B N 0.508(2) 0.701(5) 0.361(2) 0.0151(16) Uani 0.272(8) 1 d D U P A 2
H1B H 0.5509 0.6725 0.4079 0.018 Uiso 0.272(8) 1 calc R U P A 2
C11B C 0.4471(19) 0.625(7) 0.358(3) 0.0124(12) Uani 0.272(8) 1 d D U P A 2
C12B C 0.382(3) 0.681(6) 0.283(3) 0.0155(14) Uani 0.272(8) 1 d D U P A 2
H12B H 0.3368 0.6339 0.2758 0.019 Uiso 0.272(8) 1 calc R U P A 2
C13B C 0.3812(16) 0.803(5) 0.217(2) 0.0174(17) Uani 0.272(8) 1 d D U P A 2
H13B H 0.3355 0.8403 0.1672 0.021 Uiso 0.272(8) 1 calc R U P A 2
C14B C 0.4454(15) 0.871(4) 0.223(2) 0.0189(18) Uani 0.272(8) 1 d D U P A 2
H14B H 0.4453 0.9522 0.1770 0.023 Uiso 0.272(8) 1 calc R U P A 2
C15B C 0.5096(17) 0.816(5) 0.297(2) 0.0183(17) Uani 0.272(8) 1 d D U P A 2
H15B H 0.5553 0.8595 0.3037 0.022 Uiso 0.272(8) 1 calc R U P A 2
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_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1.00 -1.00 -2.00 0.0640
2.00 -1.00 0.00 0.0270
-2.00 1.00 0.00 0.0790
1.00 1.00 0.00 0.0500
-2.00 2.00 -1.00 0.0740
1.00 2.00 -1.00 0.0540
2.00 0.00 1.00 0.0120
-2.00 0.00 -1.00 0.0460
-1.00 -2.00 2.00 0.0460
-2.00 -1.00 1.00 0.0480
2.00 1.00 -1.00 0.0560
0.00 0.00 1.00 0.0200
1.00 0.00 -2.00 0.0950
-2.00 0.00 1.00 0.0490
2.00 0.00 -1.00 0.0590
-2.00 1.00 2.00 0.0640
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
Cu2 Br2 Cu1 68.69(4) . . ?
Cu2 Br5 Cu1 71.13(4) . . ?
Br1 Cu1 Br2 108.37(5) . . ?
Br1 Cu1 Br5 114.34(5) . . ?
Br1 Cu1 Cu2 106.96(4) . . ?
Br1 Cu1 Br4A 110.68(7) . . ?
Br1 Cu1 Br4B 117.22(14) . . ?
Br2 Cu1 Cu2 53.17(3) . . ?
Br5 Cu1 Br2 101.64(4) . . ?
Br5 Cu1 Cu2 53.08(3) . . ?
Br4A Cu1 Br2 106.12(6) . . ?
Br4A Cu1 Br5 114.77(8) . . ?
Br4A Cu1 Cu2 141.54(6) . . ?
Br4B Cu1 Br2 109.07(11) . . ?
Br4B Cu1 Br5 105.01(19) . . ?
Br4B Cu1 Cu2 135.81(14) . . ?
Br2 Cu2 Cu1 58.14(3) . . ?
Br3 Cu2 Br2 108.67(4) . . ?
Br3 Cu2 Cu1 141.09(4) . . ?
Br5 Cu2 Br2 108.66(4) . . ?
Br5 Cu2 Br3 105.66(4) . . ?
Br5 Cu2 Cu1 55.79(3) . . ?
P1 Cu2 Br2 107.91(6) . . ?
P1 Cu2 Br3 115.44(6) . . ?
P1 Cu2 Br5 110.34(6) . . ?
P1 Cu2 Cu1 103.41(6) . . ?
C21 P1 Cu2 120.8(2) . . ?
C21 P1 C11A 98.4(5) . . ?
C31 P1 Cu2 114.5(2) . . ?
C31 P1 C21 100.7(3) . . ?
C31 P1 C11A 104.5(5) . . ?
C11A P1 Cu2 115.3(6) . . ?
C11B P1 Cu2 113.7(15) . . ?
C11B P1 C21 101.9(13) . . ?
C11B P1 C31 102.8(13) . . ?
C21 N2 H2 118.3 . . ?
C25 N2 H2 118.3 . . ?
C25 N2 C21 123.4(6) . . ?
C31 N3 H3 118.2 . . ?
C35 N3 H3 118.2 . . ?
C35 N3 C31 123.6(7) . . ?
N2 C21 P1 115.6(5) . . ?
N2 C21 C22 118.3(6) . . ?
C22 C21 P1 125.9(5) . . ?
C21 C22 H22 120.2 . . ?
C21 C22 C23 119.6(7) . . ?
C23 C22 H22 120.2 . . ?
C22 C23 H23 120.1 . . ?
C24 C23 C22 119.9(7) . . ?
C24 C23 H23 120.1 . . ?
C23 C24 H24 120.0 . . ?
C23 C24 C25 119.9(7) . . ?
C25 C24 H24 120.0 . . ?
N2 C25 C24 118.9(7) . . ?
N2 C25 H25 120.6 . . ?
C24 C25 H25 120.6 . . ?
N3 C31 P1 113.9(5) . . ?
N3 C31 C32 117.6(6) . . ?
C32 C31 P1 128.4(6) . . ?
C31 C32 H32 120.1 . . ?
C33 C32 C31 119.9(7) . . ?
C33 C32 H32 120.1 . . ?
C32 C33 H33 120.2 . . ?
C32 C33 C34 119.7(7) . . ?
C34 C33 H33 120.2 . . ?
C33 C34 H34 120.6 . . ?
C35 C34 C33 118.9(7) . . ?
C35 C34 H34 120.6 . . ?
N3 C35 C34 120.2(7) . . ?
N3 C35 H35 119.9 . . ?
C34 C35 H35 119.9 . . ?
C11A N1A H1A 119.4 . . ?
C15A N1A H1A 119.4 . . ?
C15A N1A C11A 121.1(15) . . ?
N1A C11A P1 117.0(11) . . ?
N1A C11A C12A 120.0(17) . . ?
C12A C11A P1 122.8(12) . . ?
C11A C12A H12A 120.5 . . ?
C11A C12A C13A 119.0(16) . . ?
C13A C12A H12A 120.5 . . ?
C12A C13A H13A 119.6 . . ?
C12A C13A C14A 120.8(12) . . ?
C14A C13A H13A 119.6 . . ?
C13A C14A H14A 120.5 . . ?
C15A C14A C13A 118.9(10) . . ?
C15A C14A H14A 120.5 . . ?
N1A C15A C14A 120.2(11) . . ?
N1A C15A H15A 119.9 . . ?
C14A C15A H15A 119.9 . . ?
C11B N1B H1B 117.1 . . ?
C15B N1B H1B 117.1 . . ?
C15B N1B C11B 126(4) . . ?
N1B C11B P1 112(3) . . ?
N1B C11B C12B 114(5) . . ?
C12B C11B P1 134(3) . . ?
C11B C12B H12B 119.0 . . ?
C13B C12B C11B 122(4) . . ?
C13B C12B H12B 119.0 . . ?
C12B C13B H13B 119.4 . . ?
C14B C13B C12B 121(3) . . ?
C14B C13B H13B 119.4 . . ?
C13B C14B H14B 121.5 . . ?
C15B C14B C13B 117(3) . . ?
C15B C14B H14B 121.5 . . ?
N1B C15B C14B 120(3) . . ?
N1B C15B H15B 119.8 . . ?
C14B C15B H15B 119.8 . . ?
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 2.4274(13) . ?
Br2 Cu1 2.6344(14) . ?
Br2 Cu2 2.4827(11) . ?
Br3 Cu2 2.4571(11) . ?
Br5 Cu1 2.5253(13) . ?
Br5 Cu2 2.4412(12) . ?
Cu1 Cu2 2.8896(13) . ?
Cu1 Br4A 2.4404(16) . ?
Cu1 Br4B 2.432(4) . ?
Cu2 P1 2.1920(19) . ?
P1 C21 1.837(7) . ?
P1 C31 1.836(7) . ?
P1 C11A 1.850(18) . ?
P1 C11B 1.79(5) . ?
N2 H2 0.8800 . ?
N2 C21 1.355(8) . ?
N2 C25 1.343(9) . ?
N3 H3 0.8800 . ?
N3 C31 1.356(8) . ?
N3 C35 1.327(9) . ?
C21 C22 1.382(9) . ?
C22 H22 0.9500 . ?
C22 C23 1.387(9) . ?
C23 H23 0.9500 . ?
C23 C24 1.374(10) . ?
C24 H24 0.9500 . ?
C24 C25 1.375(11) . ?
C25 H25 0.9500 . ?
C31 C32 1.389(10) . ?
C32 H32 0.9500 . ?
C32 C33 1.386(10) . ?
C33 H33 0.9500 . ?
C33 C34 1.388(11) . ?
C34 H34 0.9500 . ?
C34 C35 1.368(11) . ?
C35 H35 0.9500 . ?
N1A H1A 0.8800 . ?
N1A C11A 1.371(13) . ?
N1A C15A 1.354(12) . ?
C11A C12A 1.376(13) . ?
C12A H12A 0.9500 . ?
C12A C13A 1.378(13) . ?
C13A H13A 0.9500 . ?
C13A C14A 1.385(13) . ?
C14A H14A 0.9500 . ?
C14A C15A 1.377(13) . ?
C15A H15A 0.9500 . ?
N1B H1B 0.8800 . ?
N1B C11B 1.36(2) . ?
N1B C15B 1.34(2) . ?
C11B C12B 1.39(2) . ?
C12B H12B 0.9500 . ?
C12B C13B 1.39(2) . ?
C13B H13B 0.9500 . ?
C13B C14B 1.38(2) . ?
C14B H14B 0.9500 . ?
C14B C15B 1.37(2) . ?
C15B H15B 0.9500 . ?
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_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu2 P1 C21 N2 17.5(6) . . . . ?
Cu2 P1 C21 C22 -158.6(5) . . . . ?
Cu2 P1 C31 N3 -6.2(6) . . . . ?
Cu2 P1 C31 C32 176.7(6) . . . . ?
Cu2 P1 C11A N1A -93.3(10) . . . . ?
Cu2 P1 C11A C12A 80.7(12) . . . . ?
Cu2 P1 C11B N1B 81(2) . . . . ?
Cu2 P1 C11B C12B -95(3) . . . . ?
P1 C21 C22 C23 175.0(6) . . . . ?
P1 C31 C32 C33 175.5(6) . . . . ?
P1 C11A C12A C13A -173.9(14) . . . . ?
P1 C11B C12B C13B 176(4) . . . . ?
N2 C21 C22 C23 -1.0(10) . . . . ?
N3 C31 C32 C33 -1.5(10) . . . . ?
C21 P1 C31 N3 125.0(5) . . . . ?
C21 P1 C31 C32 -52.1(7) . . . . ?
C21 P1 C11A N1A 136.8(10) . . . . ?
C21 P1 C11A C12A -49.2(12) . . . . ?
C21 P1 C11B N1B -50(2) . . . . ?
C21 P1 C11B C12B 133(3) . . . . ?
C21 N2 C25 C24 1.7(11) . . . . ?
C21 C22 C23 C24 1.0(11) . . . . ?
C22 C23 C24 C25 0.2(12) . . . . ?
C23 C24 C25 N2 -1.6(12) . . . . ?
C25 N2 C21 P1 -176.8(6) . . . . ?
C25 N2 C21 C22 -0.4(10) . . . . ?
C31 P1 C21 N2 -109.7(5) . . . . ?
C31 P1 C21 C22 74.2(7) . . . . ?
C31 P1 C11A N1A 33.3(11) . . . . ?
C31 P1 C11A C12A -152.7(11) . . . . ?
C31 P1 C11B N1B -154(2) . . . . ?
C31 P1 C11B C12B 29(3) . . . . ?
C31 N3 C35 C34 0.0(12) . . . . ?
C31 C32 C33 C34 -1.7(11) . . . . ?
C32 C33 C34 C35 4.1(12) . . . . ?
C33 C34 C35 N3 -3.3(12) . . . . ?
C35 N3 C31 P1 -175.0(6) . . . . ?
C35 N3 C31 C32 2.4(10) . . . . ?
N1A C11A C12A C13A -0.1(15) . . . . ?
C11A P1 C21 N2 143.8(7) . . . . ?
C11A P1 C21 C22 -32.3(8) . . . . ?
C11A P1 C31 N3 -133.3(7) . . . . ?
C11A P1 C31 C32 49.5(9) . . . . ?
C11A N1A C15A C14A -1.4(17) . . . . ?
C11A C12A C13A C14A 1.3(18) . . . . ?
C12A C13A C14A C15A -2.5(18) . . . . ?
C13A C14A C15A N1A 2.6(18) . . . . ?
C15A N1A C11A P1 174.3(13) . . . . ?
C15A N1A C11A C12A 0.2(14) . . . . ?
N1B C11B C12B C13B 0(3) . . . . ?
C11B P1 C21 N2 144.7(15) . . . . ?
C11B P1 C21 C22 -31.4(15) . . . . ?
C11B P1 C31 N3 -130.0(15) . . . . ?
C11B P1 C31 C32 52.9(16) . . . . ?
C11B N1B C15B C14B 2(5) . . . . ?
C11B C12B C13B C14B 2(5) . . . . ?
C12B C13B C14B C15B -2(5) . . . . ?
C13B C14B C15B N1B 0(5) . . . . ?
C15B N1B C11B P1 -179(4) . . . . ?
C15B N1B C11B C12B -2(3) . . . . ?
