#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:24:52 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179109 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/71/4307170.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_4307170
loop_
_publ_author_name
'Glen P. A. Yap'
'Fernando Jove'
'Juan Urbano'
'Eleuterio Alvarez'
'Swiatoslaw Trofimenko'
'M. Mar Díaz-Requejo'
'Pedro J. Pérez'
_publ_section_title
;
Unusual Polybrominated Polypyrazolylborates and Their Copper(I)
Complexes: Synthesis, Characterization, and Catalytic Activity
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              780
_journal_page_last               787
_journal_paper_doi               10.1021/ic061714z
_journal_volume                  46
_journal_year                    2007
_chemical_formula_moiety         'C32 H25 B Br6 Cu N7, C H2 Cl2'
_chemical_formula_sum            'C33 H27 B Br6 Cl2 Cu N7'
_chemical_formula_weight         1146.33
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           29
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   20.948(9)
_cell_length_b                   10.025(4)
_cell_length_c                   34.381(15)
_cell_measurement_reflns_used    6797
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      21.55
_cell_measurement_theta_min      2.81
_cell_volume                     7220(5)
_computing_cell_refinement       'SAINT+ v. 6.04 (Bruker-AXS, 2001)'
_computing_data_collection       'SMART v. 5.625 (Bruker-AXS, 2001)'
_computing_data_reduction        'SAINT+ v. 6.04 (Bruker-AXS, 2001)'
_computing_molecular_graphics    'xp program, SHELXTL v. 6.10, BRUKER, 2000'
_computing_publication_material  'XCIF program, SHELXTL v.6.10, Bruker, 2000'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.26
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker Smart APEX CCD system'
_diffrn_measurement_method       'phi and omega scans with narrow frames'
_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  0.0729
_diffrn_reflns_av_sigmaI/netI    0.1095
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            86556
_diffrn_reflns_theta_full        27.22
_diffrn_reflns_theta_max         27.22
_diffrn_reflns_theta_min         2.25
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    7.432
_exptl_absorpt_correction_T_max  0.4081
_exptl_absorpt_correction_T_min  0.2797
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
 SADABS v. 2.03: Area-Detector Absorption Correction.
 (1997-2001) Bruker-AXS within SAINT+ package, v. 6.04
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.109
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             4416
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.704
_refine_diff_density_min         -1.031
_refine_diff_density_rms         0.219
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     901
_refine_ls_number_reflns         15544
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.1117
_refine_ls_R_factor_gt           0.0565
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0661P)²+5.6062P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1204
_refine_ls_wR_factor_ref         0.1400
_reflns_number_gt                9326
_reflns_number_total             15544
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic061714zsi20060910_125427.cif
_cod_data_source_block           compound7_(local_labelling_ea08406x)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4307170
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y, z'
'-x+1/2, y, 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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.25296(7) 0.23859(15) 0.05979(5) 0.0260(4) Uani 1 1 d U . .
Br1 Br 0.18035(7) 0.38225(15) -0.03355(4) 0.0379(4) Uani 1 1 d U . .
Br2 Br 0.30886(7) 0.49057(16) -0.09295(4) 0.0419(4) Uani 1 1 d U . .
Br3 Br 0.23490(7) -0.11048(14) 0.09239(4) 0.0354(4) Uani 1 1 d U . .
Br4 Br 0.37689(7) -0.29003(13) 0.06570(4) 0.0348(3) Uani 1 1 d U . .
Br5 Br 0.26666(6) 0.46354(13) 0.14658(4) 0.0273(3) Uani 1 1 d U . .
Br6 Br 0.43273(6) 0.54645(14) 0.15826(4) 0.0321(3) Uani 1 1 d U . .
N1 N 0.2859(5) 0.2950(10) 0.0062(3) 0.024(2) Uani 1 1 d U . .
N2 N 0.3483(5) 0.2905(10) 0.0016(3) 0.026(2) Uani 1 1 d U . .
N3 N 0.3106(5) 0.0796(10) 0.0608(3) 0.0209(19) Uani 1 1 d U . .
N4 N 0.3680(5) 0.0962(10) 0.0461(3) 0.020(2) Uani 1 1 d U . .
N5 N 0.3254(5) 0.3440(9) 0.0846(3) 0.021(2) Uani 1 1 d U . .
N6 N 0.3831(5) 0.3264(9) 0.0691(3) 0.020(2) Uani 1 1 d U . .
N7 N 0.1709(5) 0.2437(11) 0.0756(3) 0.025(2) Uani 1 1 d U . .
C1 C 0.2650(6) 0.3599(13) -0.0243(4) 0.029(3) Uani 1 1 d U . .
C2 C 0.3157(6) 0.4009(12) -0.0481(3) 0.022(2) Uani 1 1 d U . .
C3 C 0.3692(6) 0.3502(11) -0.0318(4) 0.023(2) Uani 1 1 d U . .
C4 C 0.4305(6) 0.3534(12) -0.0446(3) 0.020(2) Uani 1 1 d U . .
C5 C 0.4600(6) 0.4648(14) -0.0564(3) 0.028(3) Uani 1 1 d U . .
H5 H 0.4377 0.5470 -0.0543 0.033 Uiso 1 1 d R . .
C6 C 0.5203(7) 0.4654(15) -0.0714(4) 0.037(3) Uani 1 1 d U . .
H6 H 0.5386 0.5481 -0.0789 0.044 Uiso 1 1 d R . .
C7 C 0.5561(7) 0.3490(14) -0.0755(4) 0.031(3) Uani 1 1 d U . .
C8 C 0.5265(6) 0.2356(14) -0.0626(4) 0.029(3) Uani 1 1 d U . .
H8 H 0.5496 0.1542 -0.0639 0.035 Uiso 1 1 d R . .
C9 C 0.4674(7) 0.2331(13) -0.0483(4) 0.029(3) Uani 1 1 d U . .
H9 H 0.4494 0.1504 -0.0404 0.035 Uiso 1 1 d R . .
C10 C 0.6180(6) 0.3476(16) -0.0939(4) 0.043(4) Uani 1 1 d U . .
H10A H 0.6515 0.3394 -0.0742 0.065 Uiso 1 1 d R . .
H10B H 0.6236 0.4313 -0.1082 0.065 Uiso 1 1 d R . .
H10C H 0.6206 0.2723 -0.1120 0.065 Uiso 1 1 d R . .
C11 C 0.3060(6) -0.0510(12) 0.0681(3) 0.022(2) Uani 1 1 d U . .
C12 C 0.3580(6) -0.1172(12) 0.0581(4) 0.024(2) Uani 1 1 d U . .
C13 C 0.4010(6) -0.0170(12) 0.0450(4) 0.024(2) Uani 1 1 d U . .
C14 C 0.4645(6) -0.0247(12) 0.0304(4) 0.025(3) Uani 1 1 d U . .
C15 C 0.4813(6) -0.1083(14) 0.0008(4) 0.031(3) Uani 1 1 d U . .
H15 H 0.4504 -0.1663 -0.0102 0.037 Uiso 1 1 d R . .
C16 C 0.5424(7) -0.1089(15) -0.0130(4) 0.034(3) Uani 1 1 d U . .
H16 H 0.5527 -0.1650 -0.0343 0.041 Uiso 1 1 d R . .
C17 C 0.5880(6) -0.0323(14) 0.0024(4) 0.031(3) Uani 1 1 d U . .
C18 C 0.5723(6) 0.0434(12) 0.0335(4) 0.025(3) Uani 1 1 d U . .
H18 H 0.6045 0.0962 0.0453 0.030 Uiso 1 1 d R . .
C19 C 0.5140(7) 0.0471(12) 0.0477(3) 0.025(3) Uani 1 1 d U . .
H19 H 0.5054 0.0996 0.0701 0.029 Uiso 1 1 d R . .
C20 C 0.6532(6) -0.0314(15) -0.0138(5) 0.042(4) Uani 1 1 d U . .
H20A H 0.6513 -0.0435 -0.0420 0.063 Uiso 1 1 d R . .
H20B H 0.6778 -0.1043 -0.0021 0.063 Uiso 1 1 d R . .
H20C H 0.6739 0.0539 -0.0078 0.063 Uiso 1 1 d R . .
C21 C 0.3337(6) 0.4154(12) 0.1160(4) 0.025(3) Uani 1 1 d U . .
C22 C 0.3969(6) 0.4414(13) 0.1212(4) 0.026(3) Uani 1 1 d U . .
C23 C 0.4281(6) 0.3875(12) 0.0900(4) 0.021(2) Uani 1 1 d U . .
C24 C 0.4942(6) 0.3862(13) 0.0809(4) 0.025(3) Uani 1 1 d U . .
C25 C 0.5397(6) 0.3645(12) 0.1084(4) 0.028(3) Uani 1 1 d U . .
H25 H 0.5273 0.3443 0.1343 0.034 Uiso 1 1 d R . .
C26 C 0.6020(6) 0.3717(13) 0.0993(4) 0.026(3) Uani 1 1 d U . .
H26 H 0.6325 0.3498 0.1187 0.032 Uiso 1 1 d R . .
C27 C 0.6234(6) 0.4087(12) 0.0635(4) 0.024(3) Uani 1 1 d U . .
C28 C 0.5777(6) 0.4336(12) 0.0367(4) 0.024(3) Uani 1 1 d U . .
H28 H 0.5908 0.4541 0.0109 0.029 Uiso 1 1 d R . .
C29 C 0.5141(6) 0.4313(12) 0.0446(4) 0.024(3) Uani 1 1 d U . .
H29 H 0.4839 0.4598 0.0257 0.029 Uiso 1 1 d R . .
C30 C 0.6909(6) 0.4176(15) 0.0545(4) 0.034(3) Uani 1 1 d U . .
H30A H 0.7011 0.3576 0.0328 0.050 Uiso 1 1 d R . .
H30B H 0.7162 0.3925 0.0773 0.050 Uiso 1 1 d R . .
H30C H 0.7009 0.5096 0.0471 0.050 Uiso 1 1 d R . .
C31 C 0.1200(6) 0.2558(12) 0.0835(4) 0.021(3) Uani 1 1 d U . .
C32 C 0.0542(6) 0.2698(13) 0.0953(4) 0.034(3) Uani 1 1 d U . .
H32A H 0.0272 0.2139 0.0786 0.051 Uiso 1 1 d R . .
H32B H 0.0411 0.3633 0.0927 0.051 Uiso 1 1 d R . .
H32C H 0.0495 0.2416 0.1224 0.051 Uiso 1 1 d R . .
B1 B 0.3903(8) 0.2359(14) 0.0350(4) 0.025(3) Uani 1 1 d U . .
H1 H 0.4359 0.2329 0.0266 0.030 Uiso 1 1 d R . .
Cu2 Cu 1.11161(7) 0.73263(16) 0.23544(5) 0.0248(4) Uani 1 1 d U . .
Br7 Br 1.09651(6) 0.96202(13) 0.15016(4) 0.0264(3) Uani 1 1 d U . .
Br8 Br 0.93026(6) 1.03314(13) 0.13691(3) 0.0285(3) Uani 1 1 d U . .
Br9 Br 1.12775(6) 0.38208(13) 0.20145(4) 0.0314(3) Uani 1 1 d U . .
Br10 Br 0.98480(7) 0.20744(13) 0.22765(4) 0.0306(3) Uani 1 1 d U . .
Br11 Br 1.18998(7) 0.84069(15) 0.33080(4) 0.0367(4) Uani 1 1 d U . .
Br12 Br 1.06483(8) 0.90443(17) 0.39864(4) 0.0489(4) Uani 1 1 d U . .
N8 N 1.0410(5) 0.8438(9) 0.2124(3) 0.019(2) Uani 1 1 d U . .
N9 N 0.9841(5) 0.8284(10) 0.2285(3) 0.022(2) Uani 1 1 d U . .
N10 N 1.0552(5) 0.5732(9) 0.2342(3) 0.021(2) Uani 1 1 d U . .
N11 N 0.9953(5) 0.5932(10) 0.2488(3) 0.018(2) Uani 1 1 d U . .
N12 N 1.0826(5) 0.7763(10) 0.2904(3) 0.021(2) Uani 1 1 d U . .
N13 N 1.0175(5) 0.7733(9) 0.2953(3) 0.0181(19) Uani 1 1 d U . .
N14 N 1.1966(5) 0.7481(10) 0.2200(3) 0.026(2) Uani 1 1 d U . .
C33 C 1.0308(6) 0.9101(11) 0.1806(3) 0.020(2) Uani 1 1 d U . .
C34 C 0.9662(6) 0.9383(11) 0.1755(3) 0.018(2) Uani 1 1 d U . .
C35 C 0.9369(6) 0.8824(12) 0.2072(3) 0.022(2) Uani 1 1 d U . .
C36 C 0.8701(6) 0.8911(12) 0.2178(4) 0.021(2) Uani 1 1 d U . .
C37 C 0.8252(6) 0.8614(12) 0.1907(4) 0.024(3) Uani 1 1 d U . .
H37 H 0.8371 0.8314 0.1655 0.029 Uiso 1 1 d R . .
C38 C 0.7621(6) 0.8758(12) 0.2010(4) 0.025(3) Uani 1 1 d U . .
H38 H 0.7301 0.8613 0.1819 0.030 Uiso 1 1 d R . .
C39 C 0.7442(6) 0.9108(13) 0.2369(4) 0.028(3) Uani 1 1 d U . .
C40 C 0.7914(6) 0.9383(13) 0.2634(4) 0.028(3) Uani 1 1 d U . .
H40 H 0.7800 0.9640 0.2890 0.033 Uiso 1 1 d R . .
C41 C 0.8533(6) 0.9287(11) 0.2536(3) 0.019(2) Uani 1 1 d U . .
H41 H 0.8853 0.9489 0.2723 0.023 Uiso 1 1 d R . .
C42 C 0.6738(6) 0.9183(14) 0.2465(4) 0.038(4) Uani 1 1 d U . .
H42A H 0.6487 0.8982 0.2231 0.056 Uiso 1 1 d R . .
H42B H 0.6634 1.0084 0.2556 0.056 Uiso 1 1 d R . .
H42C H 0.6635 0.8535 0.2669 0.056 Uiso 1 1 d R . .
C43 C 1.0582(6) 0.4495(12) 0.2258(3) 0.021(2) Uani 1 1 d U . .
C44 C 1.0033(6) 0.3839(11) 0.2349(3) 0.018(2) Uani 1 1 d U . .
C45 C 0.9648(6) 0.4761(12) 0.2505(3) 0.017(2) Uani 1 1 d U . .
C46 C 0.8978(6) 0.4731(12) 0.2623(3) 0.020(2) Uani 1 1 d U . .
C47 C 0.8772(7) 0.3955(13) 0.2927(4) 0.030(3) Uani 1 1 d U . .
H47 H 0.9064 0.3391 0.3059 0.036 Uiso 1 1 d R . .
C48 C 0.8166(7) 0.3999(14) 0.3035(4) 0.033(3) Uani 1 1 d U . .
H48 H 0.8035 0.3438 0.3243 0.039 Uiso 1 1 d R . .
C49 C 0.7699(6) 0.4826(13) 0.2864(4) 0.026(3) Uani 1 1 d U . .
C50 C 0.7924(6) 0.5560(12) 0.2550(4) 0.028(3) Uani 1 1 d U . .
H50 H 0.7627 0.6095 0.2411 0.034 Uiso 1 1 d R . .
C51 C 0.8535(6) 0.5551(12) 0.2429(3) 0.021(2) Uani 1 1 d U . .
H51 H 0.8665 0.6089 0.2216 0.025 Uiso 1 1 d R . .
C52 C 0.7046(7) 0.4920(13) 0.2993(4) 0.032(3) Uani 1 1 d U . .
H52A H 0.6928 0.5862 0.3019 0.048 Uiso 1 1 d R . .
H52B H 0.7002 0.4476 0.3245 0.048 Uiso 1 1 d R . .
H52C H 0.6764 0.4490 0.2803 0.048 Uiso 1 1 d R . .
C53 C 1.1048(6) 0.8220(13) 0.3231(4) 0.028(3) Uani 1 1 d U . .
C54 C 1.0564(7) 0.8476(14) 0.3483(4) 0.035(3) Uani 1 1 d U . .
C55 C 1.0010(6) 0.8121(12) 0.3298(3) 0.024(2) Uani 1 1 d U . .
C56 C 0.9355(7) 0.8231(13) 0.3440(4) 0.030(3) Uani 1 1 d U . .
C57 C 0.9137(6) 0.9434(14) 0.3559(4) 0.034(3) Uani 1 1 d U . .
H57 H 0.9405 1.0198 0.3560 0.041 Uiso 1 1 d R . .
C58 C 0.8510(7) 0.9522(15) 0.3678(4) 0.038(3) Uani 1 1 d U . .
H58 H 0.8336 1.0362 0.3751 0.045 Uiso 1 1 d R . .
C59 C 0.8141(7) 0.8445(15) 0.3693(4) 0.036(3) Uani 1 1 d U . .
C60 C 0.8381(7) 0.7211(14) 0.3573(4) 0.034(3) Uani 1 1 d U . .
H60 H 0.8122 0.6434 0.3573 0.041 Uiso 1 1 d R . .
C61 C 0.9000(6) 0.7165(13) 0.3456(4) 0.027(3) Uani 1 1 d U . .
H61 H 0.9178 0.6331 0.3382 0.033 Uiso 1 1 d R . .
C62 C 0.7455(8) 0.8465(17) 0.3811(5) 0.056(5) Uani 1 1 d U . .
H62A H 0.7413 0.8129 0.4078 0.084 Uiso 1 1 d R . .
H62B H 0.7207 0.7898 0.3634 0.084 Uiso 1 1 d R . .
H62C H 0.7294 0.9381 0.3798 0.084 Uiso 1 1 d R . .
C63 C 1.2456(7) 0.7590(13) 0.2103(4) 0.029(3) Uani 1 1 d U . .
C64 C 1.3119(6) 0.7752(13) 0.1990(5) 0.036(3) Uani 1 1 d U . .
H64A H 1.3293 0.8557 0.2112 0.054 Uiso 1 1 d R . .
H64B H 1.3150 0.7832 0.1707 0.054 Uiso 1 1 d R . .
H64C H 1.3361 0.6972 0.2077 0.054 Uiso 1 1 d R . .
B2 B 0.9784(7) 0.7316(13) 0.2624(4) 0.019(2) Uani 1 1 d U . .
H2 H 0.9328 0.7308 0.2710 0.023 Uiso 1 1 d R . .
Cl1 Cl 0.54814(17) 0.5224(3) 0.33386(10) 0.0363(8) Uani 1 1 d DU . .
Cl2 Cl 0.5448(3) 0.8034(4) 0.32298(13) 0.0698(14) Uani 1 1 d DU . .
C91 C 0.5685(7) 0.6800(12) 0.3510(4) 0.034(3) Uani 1 1 d DU . .
H91A H 0.5500 0.6922 0.3772 0.041 Uiso 1 1 d R . .
H91B H 0.6155 0.6847 0.3535 0.041 Uiso 1 1 d R . .
Cl3 Cl 0.7204(4) 0.2661(6) 0.47886(16) 0.114(3) Uani 1 1 d DU . .
Cl4 Cl 0.6847(2) -0.0001(4) 0.46338(12) 0.0549(11) Uani 1 1 d DU . .
C92 C 0.7138(10) 0.1471(13) 0.4447(4) 0.071(6) Uani 1 1 d DU . .
H92A H 0.7560 0.1308 0.4326 0.085 Uiso 1 1 d R . .
H92B H 0.6845 0.1788 0.4241 0.085 Uiso 1 1 d 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'
B B 0.0013 0.0007 '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'
Cl Cl 0.1484 0.1585 '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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N7 Cu1 N3 126.3(5) . . ?
N7 Cu1 N5 124.7(4) . . ?
N3 Cu1 N5 87.5(4) . . ?
N7 Cu1 N1 125.7(4) . . ?
N3 Cu1 N1 91.9(4) . . ?
N5 Cu1 N1 89.0(4) . . ?
C1 N1 N2 104.6(11) . . ?
C1 N1 Cu1 138.2(9) . . ?
N2 N1 Cu1 115.7(8) . . ?
N1 N2 C3 113.8(11) . . ?
N1 N2 B1 119.1(11) . . ?
C3 N2 B1 126.7(11) . . ?
N4 N3 C11 105.2(10) . . ?
N4 N3 Cu1 116.4(8) . . ?
C11 N3 Cu1 137.8(8) . . ?
N3 N4 C13 112.3(10) . . ?
N3 N4 B1 119.5(11) . . ?
C13 N4 B1 128.1(11) . . ?
C21 N5 N6 106.4(10) . . ?
C21 N5 Cu1 136.8(9) . . ?
N6 N5 Cu1 116.1(8) . . ?
N5 N6 C23 111.4(10) . . ?
N5 N6 B1 119.2(11) . . ?
C23 N6 B1 129.1(11) . . ?
C31 N7 Cu1 174.3(12) . . ?
N1 C1 C2 111.0(12) . . ?
N1 C1 Br1 121.9(10) . . ?
C2 C1 Br1 127.0(10) . . ?
C3 C2 C1 106.1(11) . . ?
C3 C2 Br2 127.7(10) . . ?
C1 C2 Br2 126.0(10) . . ?
C2 C3 C4 129.8(12) . . ?
C2 C3 N2 104.3(11) . . ?
C4 C3 N2 125.9(11) . . ?
C5 C4 C3 123.7(12) . . ?
C5 C4 C9 115.1(13) . . ?
C3 C4 C9 121.2(12) . . ?
C4 C5 C6 123.1(14) . . ?
C4 C5 H5 118.2 . . ?
C6 C5 H5 118.7 . . ?
C5 C6 C7 122.2(14) . . ?
C5 C6 H6 118.8 . . ?
C7 C6 H6 119.0 . . ?
C8 C7 C6 114.8(13) . . ?
C8 C7 C10 122.7(14) . . ?
C6 C7 C10 122.4(13) . . ?
C9 C8 C7 123.8(14) . . ?
C9 C8 H8 118.3 . . ?
C7 C8 H8 117.9 . . ?
C8 C9 C4 121.1(13) . . ?
C8 C9 H9 119.4 . . ?
C4 C9 H9 119.5 . . ?
C7 C10 H10A 110.0 . . ?
C7 C10 H10B 108.7 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.7 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 N3 112.6(11) . . ?
C12 C11 Br3 129.4(10) . . ?
N3 C11 Br3 117.9(9) . . ?
C11 C12 C13 104.5(11) . . ?
C11 C12 Br4 128.9(10) . . ?
C13 C12 Br4 126.0(10) . . ?
N4 C13 C12 105.3(11) . . ?
N4 C13 C14 122.9(11) . . ?
C12 C13 C14 131.6(12) . . ?
C15 C14 C19 116.3(12) . . ?
C15 C14 C13 122.6(13) . . ?
C19 C14 C13 121.0(12) . . ?
C14 C15 C16 120.3(13) . . ?
C14 C15 H15 119.9 . . ?
C16 C15 H15 119.8 . . ?
C17 C16 C15 122.0(14) . . ?
C17 C16 H16 119.1 . . ?
C15 C16 H16 118.9 . . ?
C16 C17 C18 117.5(13) . . ?
C16 C17 C20 121.1(14) . . ?
C18 C17 C20 121.4(13) . . ?
C19 C18 C17 122.4(13) . . ?
C19 C18 H18 118.9 . . ?
C17 C18 H18 118.7 . . ?
C18 C19 C14 121.1(12) . . ?
C18 C19 H19 119.5 . . ?
C14 C19 H19 119.5 . . ?
C17 C20 H20A 109.6 . . ?
C17 C20 H20B 109.2 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.6 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N5 C21 C22 110.1(12) . . ?
N5 C21 Br5 121.3(10) . . ?
C22 C21 Br5 128.6(10) . . ?
C21 C22 C23 106.5(11) . . ?
C21 C22 Br6 127.3(10) . . ?
C23 C22 Br6 125.6(10) . . ?
N6 C23 C22 105.4(11) . . ?
N6 C23 C24 124.6(12) . . ?
C22 C23 C24 129.9(12) . . ?
C25 C24 C29 117.7(12) . . ?
C25 C24 C23 122.2(12) . . ?
C29 C24 C23 119.2(12) . . ?
C26 C25 C24 120.7(13) . . ?
C26 C25 H25 119.7 . . ?
C24 C25 H25 119.6 . . ?
C25 C26 C27 123.0(12) . . ?
C25 C26 H26 118.6 . . ?
C27 C26 H26 118.4 . . ?
C28 C27 C26 115.6(12) . . ?
C28 C27 C30 122.3(12) . . ?
C26 C27 C30 122.1(12) . . ?
C27 C28 C29 123.8(13) . . ?
C27 C28 H28 118.0 . . ?
C29 C28 H28 118.2 . . ?
C28 C29 C24 118.6(12) . . ?
C28 C29 H29 120.8 . . ?
C24 C29 H29 120.6 . . ?
C27 C30 H30A 109.7 . . ?
C27 C30 H30B 109.9 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 108.8 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N7 C31 C32 177.8(15) . . ?
C31 C32 H32A 109.2 . . ?
C31 C32 H32B 109.6 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.6 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N6 B1 N4 109.3(11) . . ?
N6 B1 N2 108.2(10) . . ?
N4 B1 N2 109.7(11) . . ?
N6 B1 H1 110.0 . . ?
N4 B1 H1 109.8 . . ?
N2 B1 H1 109.8 . . ?
N14 Cu2 N10 128.9(4) . . ?
N14 Cu2 N8 123.0(4) . . ?
N10 Cu2 N8 90.0(4) . . ?
N14 Cu2 N12 122.1(4) . . ?
N10 Cu2 N12 90.9(4) . . ?
N8 Cu2 N12 91.5(4) . . ?
C33 N8 N9 105.4(11) . . ?
C33 N8 Cu2 137.4(9) . . ?
N9 N8 Cu2 115.6(8) . . ?
N8 N9 C35 112.8(10) . . ?
N8 N9 B2 117.8(10) . . ?
C35 N9 B2 128.1(11) . . ?
C43 N10 N11 105.7(10) . . ?
C43 N10 Cu2 139.3(9) . . ?
N11 N10 Cu2 114.9(7) . . ?
C45 N11 N10 109.1(9) . . ?
C45 N11 B2 133.0(10) . . ?
N10 N11 B2 117.7(10) . . ?
C53 N12 N13 104.8(10) . . ?
C53 N12 Cu2 140.6(9) . . ?
N13 N12 Cu2 114.0(7) . . ?
C55 N13 N12 111.7(10) . . ?
C55 N13 B2 130.4(11) . . ?
N12 N13 B2 117.9(10) . . ?
C63 N14 Cu2 178.1(12) . . ?
N8 C33 C34 111.8(11) . . ?
N8 C33 Br7 120.7(10) . . ?
C34 C33 Br7 127.4(9) . . ?
C35 C34 C33 104.6(11) . . ?
C35 C34 Br8 127.9(10) . . ?
C33 C34 Br8 127.5(9) . . ?
N9 C35 C34 105.6(11) . . ?
N9 C35 C36 126.6(11) . . ?
C34 C35 C36 127.6(12) . . ?
C41 C36 C37 120.9(12) . . ?
C41 C36 C35 120.3(11) . . ?
C37 C36 C35 118.8(11) . . ?
C36 C37 C38 117.8(12) . . ?
C36 C37 H37 121.0 . . ?
C38 C37 H37 121.2 . . ?
C39 C38 C37 122.3(13) . . ?
C39 C38 H38 118.7 . . ?
C37 C38 H38 119.0 . . ?
C38 C39 C40 117.6(12) . . ?
C38 C39 C42 119.2(12) . . ?
C40 C39 C42 123.2(13) . . ?
C41 C40 C39 121.0(12) . . ?
C41 C40 H40 119.7 . . ?
C39 C40 H40 119.3 . . ?
C36 C41 C40 120.3(12) . . ?
C36 C41 H41 119.8 . . ?
C40 C41 H41 119.8 . . ?
C39 C42 H42A 109.4 . . ?
C39 C42 H42B 109.3 . . ?
H42A C42 H42B 109.5 . . ?
C39 C42 H42C 109.7 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
N10 C43 C44 112.2(11) . . ?
N10 C43 Br9 120.4(9) . . ?
C44 C43 Br9 127.2(9) . . ?
C45 C44 C43 105.4(11) . . ?
C45 C44 Br10 126.6(10) . . ?
C43 C44 Br10 128.0(9) . . ?
N11 C45 C44 107.5(11) . . ?
N11 C45 C46 119.3(11) . . ?
C44 C45 C46 132.4(12) . . ?
C47 C46 C51 118.9(12) . . ?
C47 C46 C45 121.7(12) . . ?
C51 C46 C45 119.4(11) . . ?
C48 C47 C46 119.9(13) . . ?
C48 C47 H47 120.1 . . ?
C46 C47 H47 120.0 . . ?
C47 C48 C49 124.5(13) . . ?
C47 C48 H48 118.0 . . ?
C49 C48 H48 117.5 . . ?
C50 C49 C48 113.6(12) . . ?
C50 C49 C52 121.8(13) . . ?
C48 C49 C52 124.6(12) . . ?
C51 C50 C49 124.0(13) . . ?
C51 C50 H50 118.1 . . ?
C49 C50 H50 117.9 . . ?
C50 C51 C46 119.1(12) . . ?
C50 C51 H51 120.5 . . ?
C46 C51 H51 120.4 . . ?
C49 C52 H52A 109.3 . . ?
C49 C52 H52B 109.4 . . ?
H52A C52 H52B 109.5 . . ?
C49 C52 H52C 109.7 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
N12 C53 C54 110.7(12) . . ?
N12 C53 Br11 121.0(10) . . ?
C54 C53 Br11 128.3(10) . . ?
C53 C54 C55 106.6(12) . . ?
C53 C54 Br12 126.3(11) . . ?
C55 C54 Br12 127.0(10) . . ?
N13 C55 C54 106.2(11) . . ?
N13 C55 C56 125.3(12) . . ?
C54 C55 C56 128.3(12) . . ?
C61 C56 C57 121.7(13) . . ?
C61 C56 C55 119.2(12) . . ?
C57 C56 C55 119.0(13) . . ?
C56 C57 C58 117.9(14) . . ?
C56 C57 H57 121.3 . . ?
C58 C57 H57 120.8 . . ?
C59 C58 C57 120.8(13) . . ?
C59 C58 H58 119.2 . . ?
C57 C58 H58 119.9 . . ?
C58 C59 C60 119.9(13) . . ?
C58 C59 C62 123.9(14) . . ?
C60 C59 C62 116.0(14) . . ?
C61 C60 C59 117.5(14) . . ?
C61 C60 H60 121.3 . . ?
C59 C60 H60 121.3 . . ?
C56 C61 C60 121.9(13) . . ?
C56 C61 H61 119.2 . . ?
C60 C61 H61 118.8 . . ?
C59 C62 H62A 109.6 . . ?
C59 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C59 C62 H62C 109.4 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
N14 C63 C64 177.5(16) . . ?
C63 C64 H64A 109.6 . . ?
C63 C64 H64B 109.9 . . ?
H64A C64 H64B 109.5 . . ?
C63 C64 H64C 109.0 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
N13 B2 N11 112.0(11) . . ?
N13 B2 N9 111.5(10) . . ?
N11 B2 N9 109.3(10) . . ?
N13 B2 H2 108.0 . . ?
N11 B2 H2 108.0 . . ?
N9 B2 H2 107.9 . . ?
Cl2 C91 Cl1 114.3(8) . . ?
Cl2 C91 H91A 108.8 . . ?
Cl1 C91 H91A 109.0 . . ?
Cl2 C91 H91B 108.5 . . ?
Cl1 C91 H91B 108.5 . . ?
H91A C91 H91B 107.6 . . ?
Cl3 C92 Cl4 112.2(9) . . ?
Cl3 C92 H92A 109.7 . . ?
Cl4 C92 H92A 109.4 . . ?
Cl3 C92 H92B 108.8 . . ?
Cl4 C92 H92B 108.8 . . ?
H92A C92 H92B 107.8 . . ?
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
Cu1 N7 1.804(11) . ?
Cu1 N3 2.000(10) . ?
Cu1 N5 2.037(10) . ?
Cu1 N1 2.047(11) . ?
Br1 C1 1.815(13) . ?
Br2 C2 1.792(12) . ?
Br3 C11 1.808(12) . ?
Br4 C12 1.796(12) . ?
Br5 C21 1.820(13) . ?
Br6 C22 1.815(13) . ?
N1 C1 1.308(16) . ?
N1 N2 1.319(14) . ?
N2 C3 1.366(16) . ?
N2 B1 1.546(17) . ?
N3 N4 1.314(13) . ?
N3 C11 1.337(15) . ?
N4 C13 1.330(15) . ?
N4 B1 1.526(17) . ?
N5 C21 1.307(15) . ?
N5 N6 1.331(13) . ?
N6 C23 1.334(15) . ?
N6 B1 1.490(17) . ?
N7 C31 1.107(15) . ?
C1 C2 1.403(17) . ?
C2 C3 1.351(17) . ?
C3 C4 1.357(18) . ?
C4 C5 1.339(17) . ?
C4 C9 1.439(17) . ?
C5 C6 1.363(18) . ?
C5 H5 0.9500 . ?
C6 C7 1.39(2) . ?
C6 H6 0.9500 . ?
C7 C8 1.367(18) . ?
C7 C10 1.443(18) . ?
C8 C9 1.333(18) . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.322(17) . ?
C12 C13 1.422(17) . ?
C13 C14 1.423(19) . ?
C14 C15 1.365(18) . ?
C14 C19 1.395(18) . ?
C15 C16 1.365(18) . ?
C15 H15 0.9500 . ?
C16 C17 1.335(19) . ?
C16 H16 0.9500 . ?
C17 C18 1.350(18) . ?
C17 C20 1.475(18) . ?
C18 C19 1.318(18) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.361(17) . ?
C22 C23 1.368(17) . ?
C23 C24 1.419(17) . ?
C24 C25 1.362(17) . ?
C24 C29 1.393(17) . ?
C25 C26 1.342(17) . ?
C25 H25 0.9500 . ?
C26 C27 1.365(17) . ?
C26 H26 0.9500 . ?
C27 C28 1.351(17) . ?
C27 C30 1.449(17) . ?
C28 C29 1.359(17) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.443(17) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
B1 H1 1.0000 . ?
Cu2 N14 1.864(11) . ?
Cu2 N10 1.988(10) . ?
Cu2 N8 2.015(10) . ?
Cu2 N12 2.032(10) . ?
Br7 C33 1.807(12) . ?
Br8 C34 1.797(12) . ?
Br9 C43 1.812(12) . ?
Br10 C44 1.827(12) . ?
Br11 C53 1.814(13) . ?
Br12 C54 1.830(13) . ?
N8 C33 1.296(14) . ?
N8 N9 1.322(13) . ?
N9 C35 1.346(16) . ?
N9 B2 1.522(17) . ?
N10 C43 1.275(14) . ?
N10 N11 1.365(13) . ?
N11 C45 1.338(14) . ?
N11 B2 1.507(16) . ?
N12 C53 1.299(15) . ?
N12 N13 1.376(13) . ?
N13 C55 1.294(15) . ?
N13 B2 1.457(17) . ?
N14 C63 1.086(16) . ?
C33 C34 1.393(17) . ?
C34 C35 1.371(16) . ?
C35 C36 1.450(17) . ?
C36 C41 1.333(16) . ?
C36 C37 1.357(17) . ?
C37 C38 1.376(17) . ?
C37 H37 0.9500 . ?
C38 C39 1.336(18) . ?
C38 H38 0.9500 . ?
C39 C40 1.373(18) . ?
C39 C42 1.513(18) . ?
C40 C41 1.342(17) . ?
C40 H40 0.9500 . ?
C41 H41 0.9500 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 C44 1.361(16) . ?
C44 C45 1.338(16) . ?
C45 C46 1.461(17) . ?
C46 C47 1.372(17) . ?
C46 C51 1.408(17) . ?
C47 C48 1.324(18) . ?
C47 H47 0.9500 . ?
C48 C49 1.412(19) . ?
C48 H48 0.9500 . ?
C49 C50 1.389(18) . ?
C49 C52 1.441(18) . ?
C50 C51 1.344(17) . ?
C50 H50 0.9500 . ?
C51 H51 0.9500 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 C54 1.358(18) . ?
C54 C55 1.370(18) . ?
C55 C56 1.462(18) . ?
C56 C61 1.302(18) . ?
C56 C57 1.353(17) . ?
C57 C58 1.379(19) . ?
C57 H57 0.9500 . ?
C58 C59 1.33(2) . ?
C58 H58 0.9500 . ?
C59 C60 1.398(19) . ?
C59 C62 1.49(2) . ?
C60 C61 1.358(18) . ?
C60 H60 0.9500 . ?
C61 H61 0.9500 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 C64 1.450(18) . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
B2 H2 1.0000 . ?
Cl1 C91 1.739(13) . ?
Cl2 C91 1.645(14) . ?
C91 H91A 0.9900 . ?
C91 H91B 0.9900 . ?
Cl3 C92 1.679(13) . ?
Cl4 C92 1.722(13) . ?
C92 H92A 0.9900 . ?
C92 H92B 0.9900 . ?
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
N7 Cu1 N1 C1 12.9(15) . . . . ?
N3 Cu1 N1 C1 151.9(13) . . . . ?
N5 Cu1 N1 C1 -120.6(13) . . . . ?
N7 Cu1 N1 N2 176.2(8) . . . . ?
N3 Cu1 N1 N2 -44.8(9) . . . . ?
N5 Cu1 N1 N2 42.6(9) . . . . ?
C1 N1 N2 C3 -0.6(14) . . . . ?
Cu1 N1 N2 C3 -169.2(8) . . . . ?
C1 N1 N2 B1 172.4(10) . . . . ?
Cu1 N1 N2 B1 3.8(14) . . . . ?
N7 Cu1 N3 N4 176.8(7) . . . . ?
N5 Cu1 N3 N4 -50.7(8) . . . . ?
N1 Cu1 N3 N4 38.2(8) . . . . ?
N7 Cu1 N3 C11 7.7(14) . . . . ?
N5 Cu1 N3 C11 140.2(12) . . . . ?
N1 Cu1 N3 C11 -130.9(12) . . . . ?
C11 N3 N4 C13 -2.3(13) . . . . ?
Cu1 N3 N4 C13 -174.7(8) . . . . ?
C11 N3 N4 B1 -178.8(10) . . . . ?
Cu1 N3 N4 B1 8.8(13) . . . . ?
N7 Cu1 N5 C21 10.6(14) . . . . ?
N3 Cu1 N5 C21 -123.1(12) . . . . ?
N1 Cu1 N5 C21 145.0(12) . . . . ?
N7 Cu1 N5 N6 179.4(8) . . . . ?
N3 Cu1 N5 N6 45.7(8) . . . . ?
N1 Cu1 N5 N6 -46.3(8) . . . . ?
C21 N5 N6 C23 -0.9(13) . . . . ?
Cu1 N5 N6 C23 -173.0(7) . . . . ?
C21 N5 N6 B1 173.5(10) . . . . ?
Cu1 N5 N6 B1 1.5(13) . . . . ?
N2 N1 C1 C2 -1.9(14) . . . . ?
Cu1 N1 C1 C2 162.5(10) . . . . ?
N2 N1 C1 Br1 175.3(9) . . . . ?
Cu1 N1 C1 Br1 -20.3(19) . . . . ?
N1 C1 C2 C3 3.7(15) . . . . ?
Br1 C1 C2 C3 -173.3(10) . . . . ?
N1 C1 C2 Br2 179.2(9) . . . . ?
Br1 C1 C2 Br2 2.1(18) . . . . ?
C1 C2 C3 C4 175.3(13) . . . . ?
Br2 C2 C3 C4 0(2) . . . . ?
C1 C2 C3 N2 -3.8(13) . . . . ?
Br2 C2 C3 N2 -179.1(9) . . . . ?
N1 N2 C3 C2 2.9(14) . . . . ?
B1 N2 C3 C2 -169.4(11) . . . . ?
N1 N2 C3 C4 -176.2(12) . . . . ?
B1 N2 C3 C4 11.4(19) . . . . ?
C2 C3 C4 C5 50(2) . . . . ?
N2 C3 C4 C5 -131.1(13) . . . . ?
C2 C3 C4 C9 -126.7(14) . . . . ?
N2 C3 C4 C9 52.2(18) . . . . ?
C3 C4 C5 C6 -176.0(13) . . . . ?
C9 C4 C5 C6 1.0(18) . . . . ?
C4 C5 C6 C7 0(2) . . . . ?
C5 C6 C7 C8 -1(2) . . . . ?
C5 C6 C7 C10 175.4(13) . . . . ?
C6 C7 C8 C9 2(2) . . . . ?
C10 C7 C8 C9 -174.6(14) . . . . ?
C7 C8 C9 C4 -1(2) . . . . ?
C5 C4 C9 C8 -0.2(18) . . . . ?
C3 C4 C9 C8 176.8(13) . . . . ?
N4 N3 C11 C12 -0.9(13) . . . . ?
Cu1 N3 C11 C12 169.0(9) . . . . ?
N4 N3 C11 Br3 175.2(8) . . . . ?
Cu1 N3 C11 Br3 -14.9(16) . . . . ?
N3 C11 C12 C13 3.4(14) . . . . ?
Br3 C11 C12 C13 -172.2(9) . . . . ?
N3 C11 C12 Br4 174.5(9) . . . . ?
Br3 C11 C12 Br4 -1.1(19) . . . . ?
N3 N4 C13 C12 4.3(13) . . . . ?
B1 N4 C13 C12 -179.6(11) . . . . ?
N3 N4 C13 C14 -179.9(11) . . . . ?
B1 N4 C13 C14 -4(2) . . . . ?
C11 C12 C13 N4 -4.5(13) . . . . ?
Br4 C12 C13 N4 -175.9(9) . . . . ?
C11 C12 C13 C14 -179.8(14) . . . . ?
Br4 C12 C13 C14 9(2) . . . . ?
N4 C13 C14 C15 -123.2(15) . . . . ?
C12 C13 C14 C15 51(2) . . . . ?
N4 C13 C14 C19 61.3(18) . . . . ?
C12 C13 C14 C19 -124.1(15) . . . . ?
C19 C14 C15 C16 -6(2) . . . . ?
C13 C14 C15 C16 177.9(13) . . . . ?
C14 C15 C16 C17 2(2) . . . . ?
C15 C16 C17 C18 2(2) . . . . ?
C15 C16 C17 C20 -178.0(14) . . . . ?
C16 C17 C18 C19 -2.5(19) . . . . ?
C20 C17 C18 C19 178.0(12) . . . . ?
C17 C18 C19 C14 -2.1(19) . . . . ?
C15 C14 C19 C18 6.5(19) . . . . ?
C13 C14 C19 C18 -177.8(12) . . . . ?
N6 N5 C21 C22 -1.3(14) . . . . ?
Cu1 N5 C21 C22 168.2(9) . . . . ?
N6 N5 C21 Br5 -180.0(8) . . . . ?
Cu1 N5 C21 Br5 -10.5(18) . . . . ?
N5 C21 C22 C23 3.0(15) . . . . ?
Br5 C21 C22 C23 -178.5(10) . . . . ?
N5 C21 C22 Br6 175.1(9) . . . . ?
Br5 C21 C22 Br6 -6.4(19) . . . . ?
N5 N6 C23 C22 2.7(14) . . . . ?
B1 N6 C23 C22 -171.0(12) . . . . ?
N5 N6 C23 C24 179.7(11) . . . . ?
B1 N6 C23 C24 6(2) . . . . ?
C21 C22 C23 N6 -3.4(14) . . . . ?
Br6 C22 C23 N6 -175.6(9) . . . . ?
C21 C22 C23 C24 179.9(13) . . . . ?
Br6 C22 C23 C24 8(2) . . . . ?
N6 C23 C24 C25 -135.1(13) . . . . ?
C22 C23 C24 C25 41(2) . . . . ?
N6 C23 C24 C29 56.4(18) . . . . ?
C22 C23 C24 C29 -127.4(15) . . . . ?
C29 C24 C25 C26 -7(2) . . . . ?
C23 C24 C25 C26 -176.1(13) . . . . ?
C24 C25 C26 C27 4(2) . . . . ?
C25 C26 C27 C28 -2(2) . . . . ?
C25 C26 C27 C30 179.1(13) . . . . ?
C26 C27 C28 C29 4.0(19) . . . . ?
C30 C27 C28 C29 -177.3(13) . . . . ?
C27 C28 C29 C24 -8(2) . . . . ?
C25 C24 C29 C28 8.9(19) . . . . ?
C23 C24 C29 C28 177.9(12) . . . . ?
N5 N6 B1 N4 -59.6(14) . . . . ?
C23 N6 B1 N4 113.7(14) . . . . ?
N5 N6 B1 N2 59.8(14) . . . . ?
C23 N6 B1 N2 -126.8(13) . . . . ?
N3 N4 B1 N6 54.2(15) . . . . ?
C13 N4 B1 N6 -121.7(13) . . . . ?
N3 N4 B1 N2 -64.3(14) . . . . ?
C13 N4 B1 N2 119.8(13) . . . . ?
N1 N2 B1 N6 -63.7(14) . . . . ?
C3 N2 B1 N6 108.3(13) . . . . ?
N1 N2 B1 N4 55.5(14) . . . . ?
C3 N2 B1 N4 -132.5(12) . . . . ?
N14 Cu2 N8 C33 22.4(14) . . . . ?
N10 Cu2 N8 C33 -116.0(12) . . . . ?
N12 Cu2 N8 C33 153.1(12) . . . . ?
N14 Cu2 N8 N9 -174.9(8) . . . . ?
N10 Cu2 N8 N9 46.6(8) . . . . ?
N12 Cu2 N8 N9 -44.3(8) . . . . ?
C33 N8 N9 C35 1.0(13) . . . . ?
Cu2 N8 N9 C35 -166.9(8) . . . . ?
C33 N8 N9 B2 168.6(10) . . . . ?
Cu2 N8 N9 B2 0.7(13) . . . . ?
N14 Cu2 N10 C43 3.5(15) . . . . ?
N8 Cu2 N10 C43 137.9(13) . . . . ?
N12 Cu2 N10 C43 -130.6(13) . . . . ?
N14 Cu2 N10 N11 178.1(7) . . . . ?
N8 Cu2 N10 N11 -47.6(8) . . . . ?
N12 Cu2 N10 N11 44.0(8) . . . . ?
C43 N10 N11 C45 3.4(12) . . . . ?
Cu2 N10 N11 C45 -172.9(7) . . . . ?
C43 N10 N11 B2 178.4(10) . . . . ?
Cu2 N10 N11 B2 2.1(12) . . . . ?
N14 Cu2 N12 C53 3.7(16) . . . . ?
N10 Cu2 N12 C53 142.4(15) . . . . ?
N8 Cu2 N12 C53 -127.6(15) . . . . ?
N14 Cu2 N12 N13 173.2(7) . . . . ?
N10 Cu2 N12 N13 -48.1(8) . . . . ?
N8 Cu2 N12 N13 41.9(8) . . . . ?
C53 N12 N13 C55 -1.7(13) . . . . ?
Cu2 N12 N13 C55 -174.8(8) . . . . ?
C53 N12 N13 B2 177.2(11) . . . . ?
Cu2 N12 N13 B2 4.1(13) . . . . ?
N9 N8 C33 C34 -0.4(13) . . . . ?
Cu2 N8 C33 C34 163.3(9) . . . . ?
N9 N8 C33 Br7 176.7(8) . . . . ?
Cu2 N8 C33 Br7 -19.6(17) . . . . ?
N8 C33 C34 C35 -0.2(14) . . . . ?
Br7 C33 C34 C35 -177.1(9) . . . . ?
N8 C33 C34 Br8 177.3(8) . . . . ?
Br7 C33 C34 Br8 0.4(17) . . . . ?
N8 N9 C35 C34 -1.1(14) . . . . ?
B2 N9 C35 C34 -167.2(11) . . . . ?
N8 N9 C35 C36 -175.3(11) . . . . ?
B2 N9 C35 C36 19(2) . . . . ?
C33 C34 C35 N9 0.7(13) . . . . ?
Br8 C34 C35 N9 -176.7(8) . . . . ?
C33 C34 C35 C36 174.9(12) . . . . ?
Br8 C34 C35 C36 -2.6(19) . . . . ?
N9 C35 C36 C41 44.3(19) . . . . ?
C34 C35 C36 C41 -128.7(13) . . . . ?
N9 C35 C36 C37 -136.3(13) . . . . ?
C34 C35 C36 C37 50.7(18) . . . . ?
C41 C36 C37 C38 2.2(18) . . . . ?
C35 C36 C37 C38 -177.3(11) . . . . ?
C36 C37 C38 C39 -3.5(19) . . . . ?
C37 C38 C39 C40 2.8(19) . . . . ?
C37 C38 C39 C42 -177.2(12) . . . . ?
C38 C39 C40 C41 -0.7(19) . . . . ?
C42 C39 C40 C41 179.2(12) . . . . ?
C37 C36 C41 C40 -0.2(19) . . . . ?
C35 C36 C41 C40 179.2(11) . . . . ?
C39 C40 C41 C36 -0.5(19) . . . . ?
N11 N10 C43 C44 -1.5(13) . . . . ?
Cu2 N10 C43 C44 173.4(9) . . . . ?
N11 N10 C43 Br9 174.6(8) . . . . ?
Cu2 N10 C43 Br9 -10.5(18) . . . . ?
N10 C43 C44 C45 -0.9(14) . . . . ?
Br9 C43 C44 C45 -176.7(9) . . . . ?
N10 C43 C44 Br10 179.3(9) . . . . ?
Br9 C43 C44 Br10 3.5(17) . . . . ?
N10 N11 C45 C44 -4.0(13) . . . . ?
B2 N11 C45 C44 -178.0(12) . . . . ?
N10 N11 C45 C46 -175.2(10) . . . . ?
B2 N11 C45 C46 10.9(19) . . . . ?
C43 C44 C45 N11 3.0(13) . . . . ?
Br10 C44 C45 N11 -177.2(8) . . . . ?
C43 C44 C45 C46 172.5(12) . . . . ?
Br10 C44 C45 C46 -8(2) . . . . ?
N11 C45 C46 C47 -124.9(13) . . . . ?
C44 C45 C46 C47 66.5(19) . . . . ?
N11 C45 C46 C51 52.9(16) . . . . ?
C44 C45 C46 C51 -115.7(15) . . . . ?
C51 C46 C47 C48 -1(2) . . . . ?
C45 C46 C47 C48 177.1(12) . . . . ?
C46 C47 C48 C49 -1(2) . . . . ?
C47 C48 C49 C50 3(2) . . . . ?
C47 C48 C49 C52 -177.0(13) . . . . ?
C48 C49 C50 C51 -3.4(19) . . . . ?
C52 C49 C50 C51 176.9(12) . . . . ?
C49 C50 C51 C46 1.6(19) . . . . ?
C47 C46 C51 C50 0.6(18) . . . . ?
C45 C46 C51 C50 -177.3(11) . . . . ?
N13 N12 C53 C54 0.1(15) . . . . ?
Cu2 N12 C53 C54 170.2(11) . . . . ?
N13 N12 C53 Br11 178.8(8) . . . . ?
Cu2 N12 C53 Br11 -11(2) . . . . ?
N12 C53 C54 C55 1.4(16) . . . . ?
Br11 C53 C54 C55 -177.2(10) . . . . ?
N12 C53 C54 Br12 176.4(10) . . . . ?
Br11 C53 C54 Br12 -2(2) . . . . ?
N12 N13 C55 C54 2.5(14) . . . . ?
B2 N13 C55 C54 -176.2(12) . . . . ?
N12 N13 C55 C56 178.7(11) . . . . ?
B2 N13 C55 C56 0(2) . . . . ?
C53 C54 C55 N13 -2.4(15) . . . . ?
Br12 C54 C55 N13 -177.4(10) . . . . ?
C53 C54 C55 C56 -178.3(12) . . . . ?
Br12 C54 C55 C56 7(2) . . . . ?
N13 C55 C56 C61 61.7(18) . . . . ?
C54 C55 C56 C61 -123.0(16) . . . . ?
N13 C55 C56 C57 -119.7(15) . . . . ?
C54 C55 C56 C57 56(2) . . . . ?
C61 C56 C57 C58 -4(2) . . . . ?
C55 C56 C57 C58 177.6(13) . . . . ?
C56 C57 C58 C59 3(2) . . . . ?
C57 C58 C59 C60 -2(2) . . . . ?
C57 C58 C59 C62 -178.7(14) . . . . ?
C58 C59 C60 C61 2(2) . . . . ?
C62 C59 C60 C61 178.8(13) . . . . ?
C57 C56 C61 C60 4(2) . . . . ?
C55 C56 C61 C60 -177.6(13) . . . . ?
C59 C60 C61 C56 -3(2) . . . . ?
C55 N13 B2 N11 -122.7(13) . . . . ?
N12 N13 B2 N11 58.6(14) . . . . ?
C55 N13 B2 N9 114.5(14) . . . . ?
N12 N13 B2 N9 -64.3(14) . . . . ?
C45 N11 B2 N13 109.8(14) . . . . ?
N10 N11 B2 N13 -63.7(14) . . . . ?
C45 N11 B2 N9 -126.1(13) . . . . ?
N10 N11 B2 N9 60.4(13) . . . . ?
N8 N9 B2 N13 62.1(14) . . . . ?
C35 N9 B2 N13 -132.4(13) . . . . ?
N8 N9 B2 N11 -62.3(14) . . . . ?
C35 N9 B2 N11 103.2(14) . . . . ?
