#------------------------------------------------------------------------------
#$Date: 2023-09-23 01:52:40 +0300 (Sat, 23 Sep 2023) $
#$Revision: 286474 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/40/7714005.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_7714005
loop_
_publ_author_name
'Gusev, Alexey N.'
'Braga, Elena'
'Zamnius, Ekaterina'
'Kiskin, Mikhail A.'
'Ali, Amjad'
'Baryshnikov, Glib'
'Linert, Wolfgang'
_publ_section_title
;
 Mononuclear copper(I) complexes bearing 3-phenyl-5-(pyridin-4-yl)-1, 2,
 4-triazole ligand: synthesis, crystal structure, TADF-luminescence, and
 mechanochromic effects
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT02633G
_journal_year                    2023
_chemical_formula_moiety         '2(C49 H40 Br Cu N4 P2), 0.25(C4 N2)'
_chemical_formula_sum            'C99 H81.5 Br2 Cu2 N8.5 P4'
_chemical_formula_weight         1801.00
_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             2022-11-28
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2023-06-22 deposited with the CCDC.	2023-09-22 downloaded from the CCDC.
;
_cell_angle_alpha                112.504(2)
_cell_angle_beta                 96.207(3)
_cell_angle_gamma                102.344(3)
_cell_formula_units_Z            1
_cell_length_a                   11.0522(9)
_cell_length_b                   13.1316(9)
_cell_length_c                   17.1379(13)
_cell_measurement_reflns_used    5245
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.98
_cell_measurement_theta_min      2.40
_cell_volume                     2194.5(3)
_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      150.15
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.992
_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  0.0581
_diffrn_reflns_av_unetI/netI     0.1058
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            27432
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.508
_diffrn_reflns_theta_min         2.094
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.520
_exptl_absorpt_correction_T_max  0.7465
_exptl_absorpt_correction_T_min  0.6056
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0715 before and 0.0567 after correction.
The Ratio of minimum to maximum transmission is 0.8113.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.363
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             923
_exptl_crystal_preparation       Luminescent
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.685
_refine_diff_density_min         -0.678
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     541
_refine_ls_number_reflns         13295
_refine_ls_number_restraints     21
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.1127
_refine_ls_R_factor_gt           0.0553
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0359P)²+0.4724P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0988
_refine_ls_wR_factor_ref         0.1276
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7995
_reflns_number_total             13295
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt02633g2.cif
_cod_data_source_block           1_a_CCDC1
_cod_original_formula_sum        'C99 H81.50 Br2 Cu2 N8.50 P4'
_cod_database_code               7714005
_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   0.863
_shelx_estimated_absorpt_t_min   0.772
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2. Restrained distances
 C1S-N1S
 1.2 with sigma of 0.01
 C1S-C2S
 1.4 with sigma of 0.01
 N1S-C2S
 2.6 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(N1S) \\sim Ueq, Uanis(C1S) \\sim Ueq, Uanis(C2S) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
4. Others
 Fixed Sof: C1S(0.25) N1S(0.25) C2S(0.25)
5.a Aromatic/amide H refined with riding coordinates:
 N3(H3), C2(H2), C3(H3A), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10),
 C11(H11), C12(H12), C14(H14), C15(H15), C16(H16), C17(H17), C18(H18), C20(H20),
  C21(H21), C22(H22), C23(H23), C24(H24), C26(H26), C27(H27), C28(H28),
 C29(H29), C30(H30), C32(H32), C33(H33), C34(H34), C35(H35), C36(H36), C37(H37),
  C38(H38), C40(H40), C41(H41), C45(H45), C46(H46), C47(H47), C48(H48), C49(H49)
;
_olex2_submission_special_instructions 'No special instructions were received'
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 0.93401(3) 0.36338(3) 0.72336(2) 0.02859(9) Uani 1 1 d . . . . .
Cu1 Cu 0.75931(4) 0.45914(3) 0.72454(3) 0.02296(10) Uani 1 1 d . . . . .
P1 P 0.68789(8) 0.48108(7) 0.84728(6) 0.02404(18) Uani 1 1 d . . . . .
P2 P 0.81527(8) 0.59985(7) 0.67989(6) 0.02346(18) Uani 1 1 d . . . . .
N1 N 0.6094(2) 0.3349(2) 0.62664(17) 0.0237(6) Uani 1 1 d . . . . .
N2 N 0.1644(3) 0.1028(2) 0.45333(17) 0.0249(6) Uani 1 1 d . . . . .
N3 N 0.1491(3) -0.0758(2) 0.37057(18) 0.0283(6) Uani 1 1 d . . . . .
H3 H 0.1143 -0.1480 0.3344 0.034 Uiso 1 1 calc R . . . .
N4 N 0.2754(3) -0.0275(2) 0.40303(18) 0.0277(6) Uani 1 1 d . . . . .
C1 C 0.7838(3) 0.5950(3) 0.9492(2) 0.0272(7) Uani 1 1 d . . . . .
C2 C 0.7412(4) 0.6826(3) 1.0043(2) 0.0376(9) Uani 1 1 d . . . . .
H2 H 0.6561 0.6839 0.9909 0.045 Uiso 1 1 calc R . . . .
C3 C 0.8229(4) 0.7682(3) 1.0789(3) 0.0494(11) Uani 1 1 d . . . . .
H3A H 0.7936 0.8283 1.1160 0.059 Uiso 1 1 calc R . . . .
C4 C 0.9457(4) 0.7665(3) 1.0995(3) 0.0492(11) Uani 1 1 d . . . . .
H4 H 1.0005 0.8250 1.1510 0.059 Uiso 1 1 calc R . . . .
C5 C 0.9903(4) 0.6808(4) 1.0461(3) 0.0470(10) Uani 1 1 d . . . . .
H5 H 1.0754 0.6799 1.0605 0.056 Uiso 1 1 calc R . . . .
C6 C 0.9096(4) 0.5956(3) 0.9710(2) 0.0380(9) Uani 1 1 d . . . . .
H6 H 0.9403 0.5367 0.9338 0.046 Uiso 1 1 calc R . . . .
C7 C 0.6635(3) 0.3529(3) 0.8686(2) 0.0257(7) Uani 1 1 d . . . . .
C8 C 0.6458(4) 0.3548(3) 0.9483(2) 0.0349(8) Uani 1 1 d . . . . .
H8 H 0.6508 0.4255 0.9947 0.042 Uiso 1 1 calc R . . . .
C9 C 0.6209(4) 0.2547(3) 0.9606(3) 0.0453(10) Uani 1 1 d . . . . .
H9 H 0.6073 0.2566 1.0149 0.054 Uiso 1 1 calc R . . . .
C10 C 0.6159(4) 0.1519(3) 0.8936(3) 0.0452(10) Uani 1 1 d . . . . .
H10 H 0.5984 0.0831 0.9018 0.054 Uiso 1 1 calc R . . . .
C11 C 0.6364(4) 0.1490(3) 0.8147(3) 0.0416(10) Uani 1 1 d . . . . .
H11 H 0.6342 0.0785 0.7690 0.050 Uiso 1 1 calc R . . . .
C12 C 0.6601(3) 0.2495(3) 0.8023(2) 0.0297(8) Uani 1 1 d . . . . .
H12 H 0.6741 0.2473 0.7480 0.036 Uiso 1 1 calc R . . . .
C13 C 0.5312(3) 0.5065(3) 0.8423(2) 0.0249(7) Uani 1 1 d . . . . .
C14 C 0.4247(3) 0.4328(3) 0.8481(2) 0.0298(8) Uani 1 1 d . . . . .
H14 H 0.4342 0.3723 0.8635 0.036 Uiso 1 1 calc R . . . .
C15 C 0.3046(3) 0.4467(3) 0.8315(2) 0.0328(8) Uani 1 1 d . . . . .
H15 H 0.2328 0.3954 0.8352 0.039 Uiso 1 1 calc R . . . .
C16 C 0.2894(3) 0.5348(3) 0.8098(2) 0.0341(8) Uani 1 1 d . . . . .
H16 H 0.2073 0.5438 0.7982 0.041 Uiso 1 1 calc R . . . .
C17 C 0.3942(4) 0.6099(3) 0.8051(2) 0.0350(8) Uani 1 1 d . . . . .
H17 H 0.3843 0.6716 0.7913 0.042 Uiso 1 1 calc R . . . .
C18 C 0.5132(3) 0.5951(3) 0.8205(2) 0.0297(8) Uani 1 1 d . . . . .
H18 H 0.5843 0.6465 0.8162 0.036 Uiso 1 1 calc R . . . .
C19 C 0.9616(3) 0.7114(3) 0.7422(2) 0.0267(7) Uani 1 1 d . . . . .
C20 C 1.0118(4) 0.8041(3) 0.7231(2) 0.0403(9) Uani 1 1 d . . . . .
H20 H 0.9691 0.8109 0.6749 0.048 Uiso 1 1 calc R . . . .
C21 C 1.1227(4) 0.8856(3) 0.7736(3) 0.0490(11) Uani 1 1 d . . . . .
H21 H 1.1552 0.9490 0.7606 0.059 Uiso 1 1 calc R . . . .
C22 C 1.1870(4) 0.8758(4) 0.8430(3) 0.0585(12) Uani 1 1 d . . . . .
H22 H 1.2644 0.9312 0.8770 0.070 Uiso 1 1 calc R . . . .
C23 C 1.1381(4) 0.7850(4) 0.8626(3) 0.0565(12) Uani 1 1 d . . . . .
H23 H 1.1812 0.7786 0.9108 0.068 Uiso 1 1 calc R . . . .
C24 C 1.0264(4) 0.7030(3) 0.8124(2) 0.0381(9) Uani 1 1 d . . . . .
H24 H 0.9938 0.6403 0.8262 0.046 Uiso 1 1 calc R . . . .
C25 C 0.8308(3) 0.5454(3) 0.5669(2) 0.0243(7) Uani 1 1 d . . . . .
C26 C 0.8291(3) 0.6091(3) 0.5178(2) 0.0274(7) Uani 1 1 d . . . . .
H26 H 0.8207 0.6848 0.5431 0.033 Uiso 1 1 calc R . . . .
C27 C 0.8397(3) 0.5623(3) 0.4323(2) 0.0326(8) Uani 1 1 d . . . . .
H27 H 0.8392 0.6062 0.3993 0.039 Uiso 1 1 calc R . . . .
C28 C 0.8511(3) 0.4522(3) 0.3949(2) 0.0345(8) Uani 1 1 d . . . . .
H28 H 0.8576 0.4203 0.3360 0.041 Uiso 1 1 calc R . . . .
C29 C 0.8530(3) 0.3881(3) 0.4426(2) 0.0303(8) Uani 1 1 d . . . . .
H29 H 0.8610 0.3124 0.4166 0.036 Uiso 1 1 calc R . . . .
C30 C 0.8432(3) 0.4340(3) 0.5284(2) 0.0260(7) Uani 1 1 d . . . . .
H30 H 0.8450 0.3899 0.5611 0.031 Uiso 1 1 calc R . . . .
C31 C 0.6982(3) 0.6800(3) 0.6791(2) 0.0275(7) Uani 1 1 d . . . . .
C32 C 0.7094(4) 0.7860(3) 0.7457(3) 0.0420(10) Uani 1 1 d . . . . .
H32 H 0.7839 0.8234 0.7900 0.050 Uiso 1 1 calc R . . . .
C33 C 0.6108(5) 0.8371(4) 0.7471(3) 0.0598(14) Uani 1 1 d . . . . .
H33 H 0.6181 0.9092 0.7929 0.072 Uiso 1 1 calc R . . . .
C34 C 0.5030(5) 0.7838(4) 0.6827(4) 0.0627(15) Uani 1 1 d . . . . .
H34 H 0.4366 0.8195 0.6838 0.075 Uiso 1 1 calc R . . . .
C35 C 0.4912(4) 0.6797(4) 0.6172(3) 0.0502(12) Uani 1 1 d . . . . .
H35 H 0.4167 0.6431 0.5728 0.060 Uiso 1 1 calc R . . . .
C36 C 0.5877(3) 0.6276(3) 0.6153(3) 0.0355(9) Uani 1 1 d . . . . .
H36 H 0.5785 0.5549 0.5698 0.043 Uiso 1 1 calc R . . . .
C37 C 0.4950(3) 0.3537(3) 0.6215(2) 0.0265(7) Uani 1 1 d . . . . .
H37 H 0.4879 0.4266 0.6585 0.032 Uiso 1 1 calc R . . . .
C38 C 0.3876(3) 0.2736(3) 0.5658(2) 0.0261(7) Uani 1 1 d . . . . .
H38 H 0.3083 0.2907 0.5662 0.031 Uiso 1 1 calc R . . . .
C39 C 0.3953(3) 0.1673(3) 0.5089(2) 0.0226(7) Uani 1 1 d . . . . .
C40 C 0.5142(3) 0.1477(3) 0.5117(2) 0.0252(7) Uani 1 1 d . . . . .
H40 H 0.5245 0.0770 0.4732 0.030 Uiso 1 1 calc R . . . .
C41 C 0.6168(3) 0.2324(3) 0.5710(2) 0.0243(7) Uani 1 1 d . . . . .
H41 H 0.6972 0.2175 0.5727 0.029 Uiso 1 1 calc R . . . .
C42 C 0.2790(3) 0.0802(3) 0.4533(2) 0.0234(7) Uani 1 1 d . . . . .
C43 C 0.0843(3) 0.0023(3) 0.4013(2) 0.0239(7) Uani 1 1 d . . . . .
C44 C -0.0535(3) -0.0181(3) 0.3814(2) 0.0249(7) Uani 1 1 d . . . . .
C45 C -0.1033(3) 0.0733(3) 0.4216(2) 0.0282(7) Uani 1 1 d . . . . .
H45 H -0.0484 0.1454 0.4616 0.034 Uiso 1 1 calc R . . . .
C46 C -0.2323(3) 0.0589(3) 0.4035(2) 0.0340(8) Uani 1 1 d . . . . .
H46 H -0.2656 0.1217 0.4302 0.041 Uiso 1 1 calc R . . . .
C47 C -0.3131(3) -0.0461(3) 0.3467(2) 0.0347(8) Uani 1 1 d . . . . .
H47 H -0.4017 -0.0555 0.3342 0.042 Uiso 1 1 calc R . . . .
C48 C -0.2648(3) -0.1375(3) 0.3081(2) 0.0355(8) Uani 1 1 d . . . . .
H48 H -0.3207 -0.2100 0.2697 0.043 Uiso 1 1 calc R . . . .
C49 C -0.1360(3) -0.1243(3) 0.3249(2) 0.0307(8) Uani 1 1 d . . . . .
H49 H -0.1035 -0.1876 0.2980 0.037 Uiso 1 1 calc R . . . .
C1S C 0.8005(19) 0.948(2) 0.9653(16) 0.088(7) Uani 0.25 1 d D U P . .
N1S N 0.6876(19) 0.9258(18) 0.9569(13) 0.111(7) Uani 0.25 1 d D U P . .
C2S C 0.9328(18) 0.970(2) 0.9788(18) 0.101(8) Uani 0.25 1 d D U P . .
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 107.22(3) . . ?
P2 Cu1 Br1 109.60(3) . . ?
P2 Cu1 P1 124.66(3) . . ?
N1 Cu1 Br1 104.97(7) . . ?
N1 Cu1 P1 103.84(7) . . ?
N1 Cu1 P2 104.78(7) . . ?
C1 P1 Cu1 118.39(11) . . ?
C1 P1 C7 103.42(15) . . ?
C1 P1 C13 104.66(15) . . ?
C7 P1 Cu1 113.30(10) . . ?
C7 P1 C13 103.24(15) . . ?
C13 P1 Cu1 112.29(10) . . ?
C19 P2 Cu1 115.90(11) . . ?
C19 P2 C25 106.51(15) . . ?
C19 P2 C31 103.75(15) . . ?
C25 P2 Cu1 112.78(11) . . ?
C25 P2 C31 101.61(15) . . ?
C31 P2 Cu1 114.84(10) . . ?
C37 N1 Cu1 118.7(2) . . ?
C37 N1 C41 116.6(3) . . ?
C41 N1 Cu1 124.6(2) . . ?
C43 N2 C42 103.1(3) . . ?
C43 N3 N4 110.7(3) . . ?
C42 N4 N3 101.5(2) . . ?
C2 C1 P1 124.3(3) . . ?
C2 C1 C6 118.4(3) . . ?
C6 C1 P1 117.2(3) . . ?
C1 C2 C3 120.2(4) . . ?
C4 C3 C2 120.4(4) . . ?
C3 C4 C5 120.6(4) . . ?
C4 C5 C6 119.3(4) . . ?
C5 C6 C1 121.1(4) . . ?
C8 C7 P1 122.4(2) . . ?
C12 C7 P1 118.6(2) . . ?
C12 C7 C8 118.9(3) . . ?
C9 C8 C7 120.8(3) . . ?
C10 C9 C8 119.7(3) . . ?
C9 C10 C11 120.2(3) . . ?
C10 C11 C12 119.9(3) . . ?
C7 C12 C11 120.5(3) . . ?
C14 C13 P1 123.1(2) . . ?
C14 C13 C18 117.7(3) . . ?
C18 C13 P1 118.6(2) . . ?
C15 C14 C13 120.8(3) . . ?
C16 C15 C14 120.2(3) . . ?
C15 C16 C17 119.8(3) . . ?
C18 C17 C16 119.9(3) . . ?
C17 C18 C13 121.5(3) . . ?
C20 C19 P2 123.8(3) . . ?
C24 C19 P2 117.6(3) . . ?
C24 C19 C20 118.6(3) . . ?
C21 C20 C19 120.5(4) . . ?
C20 C21 C22 120.4(4) . . ?
C23 C22 C21 119.5(4) . . ?
C22 C23 C24 120.4(4) . . ?
C23 C24 C19 120.6(4) . . ?
C26 C25 P2 123.1(2) . . ?
C26 C25 C30 119.1(3) . . ?
C30 C25 P2 117.8(2) . . ?
C27 C26 C25 120.2(3) . . ?
C28 C27 C26 120.2(3) . . ?
C27 C28 C29 120.3(3) . . ?
C28 C29 C30 120.2(3) . . ?
C29 C30 C25 120.0(3) . . ?
C32 C31 P2 122.0(3) . . ?
C36 C31 P2 119.0(3) . . ?
C36 C31 C32 118.5(3) . . ?
C31 C32 C33 119.8(4) . . ?
C34 C33 C32 120.4(4) . . ?
C35 C34 C33 120.2(4) . . ?
C34 C35 C36 120.0(4) . . ?
C35 C36 C31 121.1(4) . . ?
N1 C37 C38 123.6(3) . . ?
C37 C38 C39 119.7(3) . . ?
C38 C39 C42 119.2(3) . . ?
C40 C39 C38 117.3(3) . . ?
C40 C39 C42 123.4(3) . . ?
C41 C40 C39 119.1(3) . . ?
N1 C41 C40 123.6(3) . . ?
N2 C42 C39 121.4(3) . . ?
N4 C42 N2 115.1(3) . . ?
N4 C42 C39 123.4(3) . . ?
N2 C43 N3 109.6(3) . . ?
N2 C43 C44 123.9(3) . . ?
N3 C43 C44 126.5(3) . . ?
C45 C44 C43 118.0(3) . . ?
C49 C44 C43 122.9(3) . . ?
C49 C44 C45 119.1(3) . . ?
C46 C45 C44 120.1(3) . . ?
C47 C46 C45 120.4(3) . . ?
C48 C47 C46 119.8(3) . . ?
C47 C48 C49 120.5(3) . . ?
C48 C49 C44 120.0(3) . . ?
N1S C1S C2S 176(3) . . ?
C1S C2S C2S 158(3) . 2_777 ?
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 2.5173(5) . ?
Cu1 P1 2.2635(9) . ?
Cu1 P2 2.2536(9) . ?
Cu1 N1 2.091(3) . ?
P1 C1 1.826(3) . ?
P1 C7 1.827(3) . ?
P1 C13 1.832(3) . ?
P2 C19 1.822(3) . ?
P2 C25 1.832(3) . ?
P2 C31 1.836(3) . ?
N1 C37 1.339(4) . ?
N1 C41 1.345(4) . ?
N2 C42 1.362(4) . ?
N2 C43 1.322(4) . ?
N3 N4 1.358(4) . ?
N3 C43 1.351(4) . ?
N4 C42 1.334(4) . ?
C1 C2 1.390(4) . ?
C1 C6 1.397(5) . ?
C2 C3 1.390(5) . ?
C3 C4 1.372(6) . ?
C4 C5 1.376(6) . ?
C5 C6 1.388(5) . ?
C7 C8 1.392(4) . ?
C7 C12 1.387(4) . ?
C8 C9 1.386(5) . ?
C9 C10 1.383(5) . ?
C10 C11 1.384(5) . ?
C11 C12 1.390(4) . ?
C13 C14 1.394(5) . ?
C13 C18 1.396(4) . ?
C14 C15 1.393(5) . ?
C15 C16 1.379(5) . ?
C16 C17 1.383(5) . ?
C17 C18 1.382(5) . ?
C19 C20 1.396(4) . ?
C19 C24 1.386(5) . ?
C20 C21 1.378(5) . ?
C21 C22 1.383(6) . ?
C22 C23 1.377(6) . ?
C23 C24 1.384(5) . ?
C25 C26 1.396(4) . ?
C25 C30 1.401(4) . ?
C26 C27 1.384(4) . ?
C27 C28 1.380(5) . ?
C28 C29 1.382(5) . ?
C29 C30 1.385(4) . ?
C31 C32 1.391(5) . ?
C31 C36 1.391(5) . ?
C32 C33 1.394(5) . ?
C33 C34 1.377(7) . ?
C34 C35 1.365(6) . ?
C35 C36 1.381(5) . ?
C37 C38 1.370(4) . ?
C38 C39 1.391(4) . ?
C39 C40 1.391(4) . ?
C39 C42 1.463(4) . ?
C40 C41 1.380(4) . ?
C43 C44 1.467(4) . ?
C44 C45 1.396(4) . ?
C44 C49 1.394(4) . ?
C45 C46 1.382(4) . ?
C46 C47 1.380(5) . ?
C47 C48 1.380(5) . ?
C48 C49 1.382(5) . ?
C1S N1S 1.198(8) . ?
C1S C2S 1.404(8) . ?
C2S C2S 1.48(4) 2_777 ?
