##############################################################################
#                                                                            #
# This CIF contains the data in a paper accepted for publication in          #
# Acta Crystallographica Section E. It conforms to the requirements of       #
# Notes for Authors for Acta Crystallographica Section E, and has been       #
# peer reviewed under the auspices of the IUCr Commission on Journals.       #
#                                                                            #
# Full details of the Crystallographic Information File format               #
# are given in the paper "The Crystallographic Information File (CIF):       #
# a New Standard Archive File for Crystallography" by S. R. Hall, F. H.      #
# Allen and I. D. Brown [Acta Cryst. (1991), A47, 655-685].                  #
#                                                                            #
# The current version of the core CIF dictionary is obtainable from          #
# ftp://ftp.iucr.org/pub/cif_core.dic.                                       #
#                                                                            #
# Software is freely available for graphical display of the structure(s)     #
# in this CIF. For information consult the CIF software page                 #
# http://www.iucr.org/resources/cif/software.                                #
#                                                                            #
# This file may be used for bona fide research purposes within the           #
# scientific community so long as proper attribution is given to the journal # 
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##############################################################################
data_global
_audit_creation_method     'SHELXL-97'
_journal_date_recd_electronic     2011-11-28
_journal_date_accepted     2012-01-10
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2012
_journal_volume     68
_journal_issue      2
_journal_page_first     m153
_journal_page_last     m153
_journal_paper_category     QM
_journal_paper_doi     10.1107/S160053681200102X
_journal_coeditor_code     IM2344
_publ_contact_author_name     'Chun-Bo Liu'
_publ_contact_author_address
;
School of Chemistry and Chemical Engineering, Jiangsu University,
Zhenjiang 212013, People's Republic of China
;
_publ_contact_author_email     'guangbocheujs@yahoo.com.cn'
_publ_contact_author_fax     ?
_publ_contact_author_phone     ?
_publ_section_title
;\
cyclo-Tetrakis{μ-2,2'-dimethyl-1,1'-[2,2-bis(bromomethyl)propane-1,3-\
diyl]di(1H-benzimidazole)-κ²N³:N^3'^}\
tetrakis[bromidocopper(I)]
;
loop_
    _publ_author_name
    _publ_author_address
    'Xing Wang'
;
School of Chemistry and Chemical Engineering, Jiangsu University,
Zhenjiang 212013, People's Republic of China
;
    'Chun-Bo Liu'
;
School of Chemistry and Chemical Engineering, Jiangsu University,
Zhenjiang 212013, People's Republic of China
;
    'Yong-Sheng Yan'
;
School of Chemistry and Chemical Engineering, Jiangsu University,
Zhenjiang 212013, People's Republic of China
;
    'Shen-Tang Wang'
;
School of Chemistry and Chemical Engineering, Jiangsu University,
Zhenjiang 212013, People's Republic of China
;
    'Ling Liu'
;
School of Chemistry and Chemical Engineering, Jiangsu University,
Zhenjiang 212013, People's Republic of China
;
data_I
_audit_creation_method     SHELXL-97
_chemical_name_systematic
;
cyclo-Tetrakis{μ-2,2'-dimethyl-1,1'-[2,2-bis(bromomethyl)propane-1,3-
diyl]di(1H-benzimidazole)-
κ²N³:N^3'^}tetrakis[bromidocopper(I)]
;
_chemical_name_common     ?
_chemical_formula_moiety     'C84 H88 Br12 Cu4 N16'
_chemical_formula_sum     'C84 H88 Br12 Cu4 N16'
_chemical_formula_iupac     '[Cu4 Br4 (C21 H22 Br2 N4)4]'
_chemical_formula_weight     2534.78
_chemical_melting_point     ?
_symmetry_cell_setting     triclinic
_symmetry_space_group_name_H-M     'P -1'
_symmetry_space_group_name_Hall     '-P 1'
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x, -y, -z'
_cell_length_a     11.585(2)
_cell_length_b     12.597(3)
_cell_length_c     15.273(3)
_cell_angle_alpha     77.75(3)
_cell_angle_beta     84.88(3)
_cell_angle_gamma     89.54(3)
_cell_volume     2169.4(8)
_cell_formula_units_Z     1
_cell_measurement_reflns_used     8554
_cell_measurement_theta_min     3.3027
_cell_measurement_theta_max     29.0267
_cell_measurement_temperature     293(2)
_exptl_crystal_description     'Prism'
_exptl_crystal_colour     'yellow'
_exptl_crystal_size_max     0.12
_exptl_crystal_size_mid     0.11
_exptl_crystal_size_min     0.10
_exptl_crystal_density_diffrn     1.940
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     1240
_exptl_absorpt_coefficient_mu     6.548
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details     '(CrystalClear; Rigaku, 2007)'
_exptl_absorpt_correction_T_min     0.458
_exptl_absorpt_correction_T_max     0.535
_exptl_special_details     ?
_diffrn_ambient_temperature     293(2)
_diffrn_radiation_type     MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source     'fine-focus sealed tube'
_diffrn_radiation_monochromator     graphite
_diffrn_measurement_device_type
                          'Rigaku DIFFRACTOMETER NAME? CCD area-detector'
_diffrn_measurement_method     'ω scans'
_diffrn_detector_area_resol_mean     28.5714
_diffrn_reflns_number     15281
_diffrn_reflns_av_R_equivalents     0.0405
_diffrn_reflns_av_sigmaI/netI     0.0750
_diffrn_reflns_theta_min     3.12
_diffrn_reflns_theta_max     25.35
_diffrn_reflns_theta_full     25.35
_diffrn_measured_fraction_theta_max     0.982
_diffrn_measured_fraction_theta_full     0.982
_diffrn_reflns_limit_h_min     -13
_diffrn_reflns_limit_h_max     13
_diffrn_reflns_limit_k_min     -15
_diffrn_reflns_limit_k_max     12
_diffrn_reflns_limit_l_min     -18
_diffrn_reflns_limit_l_max     16
_diffrn_standards_number     0
_diffrn_standards_interval_count     0
_diffrn_standards_interval_time     0
_diffrn_standards_decay_%     0
_refine_special_details
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_reflns_number_total     7799
_reflns_number_gt     5648
_reflns_threshold_expression     I>2sigma(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.1005
_refine_ls_R_factor_gt     0.0791
_refine_ls_wR_factor_gt     0.1670
_refine_ls_wR_factor_ref     0.1769
_refine_ls_goodness_of_fit_ref     1.120
_refine_ls_restrained_S_all     1.120
_refine_ls_number_reflns     7799
_refine_ls_number_parameters     523
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
        'calc w=1/[σ²(Fo²)+(0.0217P)²+38.1476P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary     difmap
_refine_ls_shift/su_max     0.000
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     1.600
_refine_diff_density_min     -3.270
_refine_ls_extinction_method     none
_refine_ls_extinction_coef     ?
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'
    'N' 'N' 0.0061 0.0033
                         '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'
_computing_data_collection     'CrystalClear (Rigaku, 2007)'
_computing_cell_refinement     'CrystalClear (Rigaku, 2007)'
_computing_data_reduction     'CrystalClear (Rigaku, 2007)'
_computing_structure_solution     'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement     'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics
            'CrystalClear (Rigaku, 2007) and DIAMOND (Brandenburg, 1998)'
_computing_publication_material     'SHELXTL (Sheldrick, 2008)'
loop_
    _atom_site_type_symbol
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    _atom_site_adp_type
    _atom_site_calc_flag
    _atom_site_refinement_flags
    _atom_site_occupancy
    _atom_site_symmetry_multiplicity
    _atom_site_disorder_assembly
    _atom_site_disorder_group
    C C1 -0.0662(9) -0.2709(9) 0.6373(7) 0.037(3) Uani d . 1 1 . .
    H H1A -0.1298 -0.3034 0.6788 0.055 Uiso calc R 1 1 . .
    H H1B -0.0957 -0.2277 0.5846 0.055 Uiso calc R 1 1 . .
    H H1C -0.0217 -0.2256 0.6653 0.055 Uiso calc R 1 1 . .
    C C2 0.0092(8) -0.3581(8) 0.6113(6) 0.026(2) Uani d . 1 1 . .
    C C3 0.0703(8) -0.5202(8) 0.5981(6) 0.021(2) Uani d . 1 1 . .
    C C4 0.0897(9) -0.6300(8) 0.5968(6) 0.028(2) Uani d . 1 1 . .
    H H4 0.0385 -0.6842 0.6282 0.034 Uiso calc R 1 1 . .
    C C5 0.1869(9) -0.6541(8) 0.5474(7) 0.029(2) Uani d . 1 1 . .
    H H5 0.2018 -0.7264 0.5461 0.035 Uiso calc R 1 1 . .
    C C6 0.2646(9) -0.5744(9) 0.4990(7) 0.030(2) Uani d . 1 1 . .
    H H6 0.3304 -0.5944 0.4671 0.036 Uiso calc R 1 1 . .
    C C7 0.2445(8) -0.4654(8) 0.4981(6) 0.027(2) Uani d . 1 1 . .
    H H7 0.2953 -0.4116 0.4654 0.032 Uiso calc R 1 1 . .
    C C8 0.1468(8) -0.4398(8) 0.5471(6) 0.023(2) Uani d . 1 1 . .
    C C9 0.2330(12) -0.1854(9) 0.6870(8) 0.050(3) Uani d . 1 1 . .
    H H9A 0.2670 -0.1815 0.7414 0.075 Uiso calc R 1 1 . .
    H H9B 0.2532 -0.2530 0.6704 0.075 Uiso calc R 1 1 . .
    H H9C 0.1502 -0.1810 0.6967 0.075 Uiso calc R 1 1 . .
    C C10 0.2767(9) -0.0950(8) 0.6148(7) 0.029(2) Uani d . 1 1 . .
    C C11 0.3050(9) 0.0145(8) 0.4853(7) 0.028(2) Uani d . 1 1 . .
    C C12 0.3069(9) 0.0668(9) 0.3958(7) 0.033(3) Uani d . 1 1 . .
    H H12 0.2644 0.0407 0.3558 0.040 Uiso calc R 1 1 . .
    C C13 0.3748(10) 0.1593(10) 0.3688(8) 0.041(3) Uani d . 1 1 . .
    H H13 0.3755 0.1975 0.3095 0.050 Uiso calc R 1 1 . .
    C C14 0.4429(10) 0.1984(9) 0.4270(8) 0.041(3) Uani d . 1 1 . .
    H H14 0.4898 0.2595 0.4052 0.049 Uiso calc R 1 1 . .
    C C15 0.4407(9) 0.1468(9) 0.5161(8) 0.036(3) Uani d . 1 1 . .
    H H15 0.4849 0.1721 0.5555 0.043 Uiso calc R 1 1 . .
    C C16 0.3700(9) 0.0556(8) 0.5447(7) 0.030(2) Uani d . 1 1 . .
    C C17 0.4021(9) -0.0112(8) 0.7096(7) 0.028(2) Uani d . 1 1 . .
    H H17A 0.4804 0.0171 0.6924 0.034 Uiso calc R 1 1 . .
    H H17B 0.4084 -0.0853 0.7430 0.034 Uiso calc R 1 1 . .
    C C18 0.3425(8) 0.0559(8) 0.7744(6) 0.024(2) Uani d . 1 1 . .
    C C19 0.2133(8) 0.0289(8) 0.8004(7) 0.028(2) Uani d . 1 1 . .
    H H19A 0.1885 0.0603 0.8516 0.033 Uiso calc R 1 1 . .
    H H19B 0.2049 -0.0494 0.8198 0.033 Uiso calc R 1 1 . .
    C C20 0.3630(8) 0.1758(8) 0.7329(7) 0.026(2) Uani d . 1 1 . .
    H H20A 0.3347 0.1912 0.6737 0.031 Uiso calc R 1 1 . .
    H H20B 0.4459 0.1900 0.7249 0.031 Uiso calc R 1 1 . .
    C C21 0.4077(9) 0.0133(8) 0.8599(7) 0.029(2) Uani d . 1 1 . .
    H H21A 0.3835 -0.0614 0.8844 0.034 Uiso calc R 1 1 . .
    H H21B 0.4898 0.0127 0.8412 0.034 Uiso calc R 1 1 . .
    C C22 0.5738(9) 0.1851(10) 0.8873(7) 0.037(3) Uani d . 1 1 . .
    H H22A 0.5820 0.1460 0.8396 0.056 Uiso calc R 1 1 . .
    H H22B 0.6392 0.1709 0.9223 0.056 Uiso calc R 1 1 . .
    H H22C 0.5702 0.2615 0.8622 0.056 Uiso calc R 1 1 . .
    C C23 0.4659(9) 0.1491(8) 0.9457(6) 0.026(2) Uani d . 1 1 . .
    C C24 0.3034(9) 0.0598(8) 1.0015(6) 0.028(2) Uani d . 1 1 . .
    C C25 0.3275(9) 0.1347(9) 1.0528(7) 0.031(2) Uani d . 1 1 . .
    C C26 0.2557(10) 0.1443(10) 1.1279(7) 0.040(3) Uani d . 1 1 . .
    H H26 0.2710 0.1944 1.1622 0.048 Uiso calc R 1 1 . .
    C C27 0.2074(9) -0.0117(9) 1.0241(7) 0.035(3) Uani d . 1 1 . .
    H H27 0.1926 -0.0633 0.9910 0.042 Uiso calc R 1 1 . .
    C C28 0.1367(10) 0.0006(11) 1.0991(8) 0.048(3) Uani d . 1 1 . .
    H H28 0.0710 -0.0434 1.1162 0.058 Uiso calc R 1 1 . .
    C C29 0.1594(11) 0.0753(11) 1.1498(8) 0.051(3) Uani d . 1 1 . .
    H H29 0.1091 0.0797 1.1998 0.061 Uiso calc R 1 1 . .
    C C30 -0.2859(10) -0.4545(9) 0.9838(7) 0.035(3) Uani d . 1 1 . .
    H H30A -0.3277 -0.4050 1.0146 0.053 Uiso calc R 1 1 . .
    H H30B -0.2084 -0.4274 0.9652 0.053 Uiso calc R 1 1 . .
    H H30C -0.2832 -0.5244 1.0236 0.053 Uiso calc R 1 1 . .
    C C31 -0.3457(9) -0.4648(8) 0.9028(6) 0.027(2) Uani d . 1 1 . .
    C C32 -0.4755(9) -0.4457(8) 0.8064(6) 0.028(2) Uani d . 1 1 . .
    C C33 -0.3936(8) -0.5168(8) 0.7814(6) 0.023(2) Uani d . 1 1 . .
    C C34 -0.5741(9) -0.4194(9) 0.7605(7) 0.030(2) Uani d . 1 1 . .
    H H34 -0.6290 -0.3717 0.7777 0.036 Uiso calc R 1 1 . .
    C C35 -0.4076(9) -0.5659(8) 0.7100(6) 0.027(2) Uani d . 1 1 . .
    H H35 -0.3539 -0.6152 0.6939 0.033 Uiso calc R 1 1 . .
    C C36 -0.5865(9) -0.4672(9) 0.6885(7) 0.033(2) Uani d . 1 1 . .
    H H36 -0.6510 -0.4510 0.6562 0.039 Uiso calc R 1 1 . .
    C C37 -0.5053(9) -0.5388(9) 0.6633(7) 0.031(2) Uani d . 1 1 . .
    H H37 -0.5162 -0.5693 0.6142 0.038 Uiso calc R 1 1 . .
    C C38 -0.2155(8) -0.6045(8) 0.8477(6) 0.027(2) Uani d . 1 1 . .
    H H38A -0.2383 -0.6648 0.8225 0.032 Uiso calc R 1 1 . .
    H H38B -0.2054 -0.6331 0.9107 0.032 Uiso calc R 1 1 . .
    C C39 -0.0963(8) -0.5607(8) 0.7996(6) 0.026(2) Uani d . 1 1 . .
    C C40 -0.0547(9) -0.4732(10) 0.8464(8) 0.039(3) Uani d . 1 1 . .
    H H40A -0.0692 -0.4991 0.9110 0.047 Uiso calc R 1 1 . .
    H H40B -0.1008 -0.4086 0.8297 0.047 Uiso calc R 1 1 . .
    C C41 -0.1132(8) -0.5181(9) 0.6990(6) 0.028(2) Uani d . 1 1 . .
    H H41A -0.1391 -0.5786 0.6754 0.033 Uiso calc R 1 1 . .
    H H41B -0.1755 -0.4659 0.6953 0.033 Uiso calc R 1 1 . .
    C C42 -0.0157(10) -0.6584(10) 0.8086(7) 0.042(3) Uani d . 1 1 . .
    H H42A 0.0583 -0.6355 0.7753 0.050 Uiso calc R 1 1 . .
    H H42B -0.0486 -0.7130 0.7817 0.050 Uiso calc R 1 1 . .
    N N1 -0.0138(7) -0.4666(6) 0.6392(5) 0.0233(18) Uani d . 1 1 . .
    N N2 0.1043(7) -0.3380(7) 0.5564(5) 0.0279(19) Uani d . 1 1 . .
    N N3 0.2474(8) -0.0801(7) 0.5328(6) 0.032(2) Uani d . 1 1 . .
    N N4 0.3491(7) -0.0150(6) 0.6276(5) 0.0265(19) Uani d . 1 1 . .
    N N5 0.3924(7) 0.0722(7) 0.9319(5) 0.0263(19) Uani d . 1 1 . .
    N N6 0.4314(7) 0.1893(7) 1.0158(5) 0.030(2) Uani d . 1 1 . .
    N N7 -0.4426(7) -0.4119(7) 0.8828(5) 0.0259(19) Uani d . 1 1 . .
    N N8 -0.3119(7) -0.5267(6) 0.8428(5) 0.0232(18) Uani d . 1 1 . .
    Cu Cu1 0.17897(11) -0.19933(10) 0.48635(8) 0.0321(3) Uani d . 1 1 . .
    Cu Cu2 0.51139(12) 0.29469(11) 1.06772(9) 0.0328(3) Uani d . 1 1 . .
    Br Br1 0.01050(11) -0.72422(12) 0.93423(8) 0.0536(4) Uani d . 1 1 . .
    Br Br2 0.10711(13) -0.43322(15) 0.81878(9) 0.0755(6) Uani d . 1 1 . .
    Br Br3 0.22461(15) -0.19296(11) 0.33021(9) 0.0632(4) Uani d . 1 1 . .
    Br Br4 0.10892(9) 0.07814(9) 0.70714(8) 0.0376(3) Uani d . 1 1 . .
    Br Br5 0.29072(10) 0.27524(9) 0.80146(8) 0.0367(3) Uani d . 1 1 . .
    Br Br6 0.70608(18) 0.25901(17) 1.08162(14) 0.0914(6) Uani d . 1 1 . .
_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
    _geom_bond_atom_site_label_1
    _geom_bond_atom_site_label_2
    _geom_bond_site_symmetry_2
    _geom_bond_distance
    _geom_bond_publ_flag
    C1 C2 . 1.496(14) ?
    C1 H1A . 0.9600 ?
    C1 H1B . 0.9600 ?
    C1 H1C . 0.9600 ?
    C2 N2 . 1.316(12) ?
    C2 N1 . 1.364(12) ?
    C3 N1 . 1.363(12) ?
    C3 C8 . 1.405(13) ?
    C3 C4 . 1.404(14) ?
    C4 C5 . 1.366(14) ?
    C4 H4 . 0.9300 ?
    C5 C6 . 1.395(14) ?
    C5 H5 . 0.9300 ?
    C6 C7 . 1.388(14) ?
    C6 H6 . 0.9300 ?
    C7 C8 . 1.375(13) ?
    C7 H7 . 0.9300 ?
    C8 N2 . 1.400(12) ?
    C9 C10 . 1.465(15) ?
    C9 H9A . 0.9600 ?
    C9 H9B . 0.9600 ?
    C9 H9C . 0.9600 ?
    C10 N3 . 1.301(13) ?
    C10 N4 . 1.372(13) ?
    C11 C12 . 1.384(14) ?
    C11 N3 . 1.397(13) ?
    C11 C16 . 1.409(15) ?
    C12 C13 . 1.378(16) ?
    C12 H12 . 0.9300 ?
    C13 C14 . 1.405(17) ?
    C13 H13 . 0.9300 ?
    C14 C15 . 1.375(16) ?
    C14 H14 . 0.9300 ?
    C15 C16 . 1.385(14) ?
    C15 H15 . 0.9300 ?
    C16 N4 . 1.387(12) ?
    C17 N4 . 1.453(12) ?
    C17 C18 . 1.547(13) ?
    C17 H17A . 0.9700 ?
    C17 H17B . 0.9700 ?
    C18 C20 . 1.521(13) ?
    C18 C19 . 1.536(13) ?
    C18 C21 . 1.560(13) ?
    C19 Br4 . 1.948(10) ?
    C19 H19A . 0.9700 ?
    C19 H19B . 0.9700 ?
    C20 Br5 . 1.936(9) ?
    C20 H20A . 0.9700 ?
    C20 H20B . 0.9700 ?
    C21 N5 . 1.449(12) ?
    C21 H21A . 0.9700 ?
    C21 H21B . 0.9700 ?
    C22 C23 . 1.484(14) ?
    C22 H22A . 0.9600 ?
    C22 H22B . 0.9600 ?
    C22 H22C . 0.9600 ?
    C23 N6 . 1.309(12) ?
    C23 N5 . 1.356(12) ?
    C24 C25 . 1.393(14) ?
    C24 N5 . 1.398(12) ?
    C24 C27 . 1.409(14) ?
    C25 C26 . 1.381(14) ?
    C25 N6 . 1.403(13) ?
    C26 C29 . 1.391(17) ?
    C26 H26 . 0.9300 ?
    C27 C28 . 1.383(15) ?
    C27 H27 . 0.9300 ?
    C28 C29 . 1.380(17) ?
    C28 H28 . 0.9300 ?
    C29 H29 . 0.9300 ?
    C30 C31 . 1.501(14) ?
    C30 H30A . 0.9600 ?
    C30 H30B . 0.9600 ?
    C30 H30C . 0.9600 ?
    C31 N7 . 1.326(13) ?
    C31 N8 . 1.355(12) ?
    C32 C33 . 1.384(14) ?
    C32 C34 . 1.394(14) ?
    C32 N7 . 1.408(12) ?
    C33 N8 . 1.378(12) ?
    C33 C35 . 1.385(13) ?
    C34 C36 . 1.380(14) ?
    C34 H34 . 0.9300 ?
    C35 C37 . 1.394(14) ?
    C35 H35 . 0.9300 ?
    C36 C37 . 1.384(15) ?
    C36 H36 . 0.9300 ?
    C37 H37 . 0.9300 ?
    C38 N8 . 1.476(12) ?
    C38 C39 . 1.552(13) ?
    C38 H38A . 0.9700 ?
    C38 H38B . 0.9700 ?
    C39 C42 . 1.529(15) ?
    C39 C40 . 1.538(15) ?
    C39 C41 . 1.546(13) ?
    C40 Br2 . 1.932(10) ?
    C40 H40A . 0.9700 ?
    C40 H40B . 0.9700 ?
    C41 N1 . 1.467(12) ?
    C41 H41A . 0.9700 ?
    C41 H41B . 0.9700 ?
    C42 Br1 . 1.971(11) ?
    C42 H42A . 0.9700 ?
    C42 H42B . 0.9700 ?
    N2 Cu1 . 2.003(8) ?
    N3 Cu1 . 1.990(9) ?
    N6 Cu2 . 1.962(8) ?
    N7 Cu2 2_557 1.932(8) ?
    Cu1 Br3 . 2.3806(18) ?
    Cu2 N7 2_557 1.932(8) ?
    Cu2 Br6 . 2.316(3) ?
loop_
    _geom_angle_atom_site_label_1
    _geom_angle_atom_site_label_2
    _geom_angle_atom_site_label_3
    _geom_angle_site_symmetry_1
    _geom_angle_site_symmetry_3
    _geom_angle
    _geom_angle_publ_flag
    C2 C1 H1A . . 109.5 ?
    C2 C1 H1B . . 109.5 ?
    H1A C1 H1B . . 109.5 ?
    C2 C1 H1C . . 109.5 ?
    H1A C1 H1C . . 109.5 ?
    H1B C1 H1C . . 109.5 ?
    N2 C2 N1 . . 112.3(9) ?
    N2 C2 C1 . . 123.3(9) ?
    N1 C2 C1 . . 124.4(9) ?
    N1 C3 C8 . . 106.1(8) ?
    N1 C3 C4 . . 133.9(9) ?
    C8 C3 C4 . . 120.0(9) ?
    C5 C4 C3 . . 117.3(9) ?
    C5 C4 H4 . . 121.3 ?
    C3 C4 H4 . . 121.3 ?
    C4 C5 C6 . . 122.5(10) ?
    C4 C5 H5 . . 118.7 ?
    C6 C5 H5 . . 118.7 ?
    C7 C6 C5 . . 120.6(10) ?
    C7 C6 H6 . . 119.7 ?
    C5 C6 H6 . . 119.7 ?
    C8 C7 C6 . . 117.6(9) ?
    C8 C7 H7 . . 121.2 ?
    C6 C7 H7 . . 121.2 ?
    C7 C8 N2 . . 129.7(9) ?
    C7 C8 C3 . . 121.9(9) ?
    N2 C8 C3 . . 108.4(8) ?
    C10 C9 H9A . . 109.5 ?
    C10 C9 H9B . . 109.5 ?
    H9A C9 H9B . . 109.5 ?
    C10 C9 H9C . . 109.5 ?
    H9A C9 H9C . . 109.5 ?
    H9B C9 H9C . . 109.5 ?
    N3 C10 N4 . . 113.1(9) ?
    N3 C10 C9 . . 123.4(10) ?
    N4 C10 C9 . . 123.4(9) ?
    C12 C11 N3 . . 130.9(10) ?
    C12 C11 C16 . . 120.5(10) ?
    N3 C11 C16 . . 108.6(8) ?
    C13 C12 C11 . . 116.8(11) ?
    C13 C12 H12 . . 121.6 ?
    C11 C12 H12 . . 121.6 ?
    C12 C13 C14 . . 122.8(11) ?
    C12 C13 H13 . . 118.6 ?
    C14 C13 H13 . . 118.6 ?
    C15 C14 C13 . . 120.4(11) ?
    C15 C14 H14 . . 119.8 ?
    C13 C14 H14 . . 119.8 ?
    C14 C15 C16 . . 117.3(11) ?
    C14 C15 H15 . . 121.3 ?
    C16 C15 H15 . . 121.3 ?
    C15 C16 N4 . . 132.1(10) ?
    C15 C16 C11 . . 122.1(9) ?
    N4 C16 C11 . . 105.8(9) ?
    N4 C17 C18 . . 118.5(8) ?
    N4 C17 H17A . . 107.7 ?
    C18 C17 H17A . . 107.7 ?
    N4 C17 H17B . . 107.7 ?
    C18 C17 H17B . . 107.7 ?
    H17A C17 H17B . . 107.1 ?
    C20 C18 C19 . . 111.9(8) ?
    C20 C18 C17 . . 108.4(8) ?
    C19 C18 C17 . . 114.2(8) ?
    C20 C18 C21 . . 114.2(8) ?
    C19 C18 C21 . . 107.3(8) ?
    C17 C18 C21 . . 100.4(8) ?
    C18 C19 Br4 . . 116.5(7) ?
    C18 C19 H19A . . 108.2 ?
    Br4 C19 H19A . . 108.2 ?
    C18 C19 H19B . . 108.2 ?
    Br4 C19 H19B . . 108.2 ?
    H19A C19 H19B . . 107.3 ?
    C18 C20 Br5 . . 115.3(6) ?
    C18 C20 H20A . . 108.4 ?
    Br5 C20 H20A . . 108.4 ?
    C18 C20 H20B . . 108.4 ?
    Br5 C20 H20B . . 108.4 ?
    H20A C20 H20B . . 107.5 ?
    N5 C21 C18 . . 117.5(8) ?
    N5 C21 H21A . . 107.9 ?
    C18 C21 H21A . . 107.9 ?
    N5 C21 H21B . . 107.9 ?
    C18 C21 H21B . . 107.9 ?
    H21A C21 H21B . . 107.2 ?
    C23 C22 H22A . . 109.5 ?
    C23 C22 H22B . . 109.5 ?
    H22A C22 H22B . . 109.5 ?
    C23 C22 H22C . . 109.5 ?
    H22A C22 H22C . . 109.5 ?
    H22B C22 H22C . . 109.5 ?
    N6 C23 N5 . . 112.9(9) ?
    N6 C23 C22 . . 123.2(9) ?
    N5 C23 C22 . . 123.9(9) ?
    C25 C24 N5 . . 105.8(9) ?
    C25 C24 C27 . . 122.4(10) ?
    N5 C24 C27 . . 131.8(9) ?
    C26 C25 C24 . . 121.1(10) ?
    C26 C25 N6 . . 130.2(10) ?
    C24 C25 N6 . . 108.6(9) ?
    C25 C26 C29 . . 116.9(11) ?
    C25 C26 H26 . . 121.6 ?
    C29 C26 H26 . . 121.6 ?
    C28 C27 C24 . . 115.0(10) ?
    C28 C27 H27 . . 122.5 ?
    C24 C27 H27 . . 122.5 ?
    C27 C28 C29 . . 122.8(11) ?
    C27 C28 H28 . . 118.6 ?
    C29 C28 H28 . . 118.6 ?
    C28 C29 C26 . . 121.7(11) ?
    C28 C29 H29 . . 119.1 ?
    C26 C29 H29 . . 119.1 ?
    C31 C30 H30A . . 109.5 ?
    C31 C30 H30B . . 109.5 ?
    H30A C30 H30B . . 109.5 ?
    C31 C30 H30C . . 109.5 ?
    H30A C30 H30C . . 109.5 ?
    H30B C30 H30C . . 109.5 ?
    N7 C31 N8 . . 111.9(8) ?
    N7 C31 C30 . . 121.6(9) ?
    N8 C31 C30 . . 126.5(9) ?
    C33 C32 C34 . . 121.8(9) ?
    C33 C32 N7 . . 109.0(9) ?
    C34 C32 N7 . . 129.2(10) ?
    N8 C33 C32 . . 105.9(8) ?
    N8 C33 C35 . . 133.1(9) ?
    C32 C33 C35 . . 120.9(9) ?
    C36 C34 C32 . . 117.0(10) ?
    C36 C34 H34 . . 121.5 ?
    C32 C34 H34 . . 121.5 ?
    C33 C35 C37 . . 117.5(9) ?
    C33 C35 H35 . . 121.3 ?
    C37 C35 H35 . . 121.3 ?
    C34 C36 C37 . . 121.6(10) ?
    C34 C36 H36 . . 119.2 ?
    C37 C36 H36 . . 119.2 ?
    C36 C37 C35 . . 121.2(9) ?
    C36 C37 H37 . . 119.4 ?
    C35 C37 H37 . . 119.4 ?
    N8 C38 C39 . . 116.9(8) ?
    N8 C38 H38A . . 108.1 ?
    C39 C38 H38A . . 108.1 ?
    N8 C38 H38B . . 108.1 ?
    C39 C38 H38B . . 108.1 ?
    H38A C38 H38B . . 107.3 ?
    C42 C39 C40 . . 112.3(9) ?
    C42 C39 C41 . . 108.8(8) ?
    C40 C39 C41 . . 113.7(9) ?
    C42 C39 C38 . . 106.3(8) ?
    C40 C39 C38 . . 107.8(8) ?
    C41 C39 C38 . . 107.5(8) ?
    C39 C40 Br2 . . 115.0(8) ?
    C39 C40 H40A . . 108.5 ?
    Br2 C40 H40A . . 108.5 ?
    C39 C40 H40B . . 108.5 ?
    Br2 C40 H40B . . 108.5 ?
    H40A C40 H40B . . 107.5 ?
    N1 C41 C39 . . 118.3(8) ?
    N1 C41 H41A . . 107.7 ?
    C39 C41 H41A . . 107.7 ?
    N1 C41 H41B . . 107.7 ?
    C39 C41 H41B . . 107.7 ?
    H41A C41 H41B . . 107.1 ?
    C39 C42 Br1 . . 113.4(7) ?
    C39 C42 H42A . . 108.9 ?
    Br1 C42 H42A . . 108.9 ?
    C39 C42 H42B . . 108.9 ?
    Br1 C42 H42B . . 108.9 ?
    H42A C42 H42B . . 107.7 ?
    C3 N1 C2 . . 107.5(8) ?
    C3 N1 C41 . . 125.4(8) ?
    C2 N1 C41 . . 127.1(8) ?
    C2 N2 C8 . . 105.6(8) ?
    C2 N2 Cu1 . . 132.3(7) ?
    C8 N2 Cu1 . . 121.9(6) ?
    C10 N3 C11 . . 106.1(9) ?
    C10 N3 Cu1 . . 121.7(7) ?
    C11 N3 Cu1 . . 129.2(7) ?
    C10 N4 C16 . . 106.4(8) ?
    C10 N4 C17 . . 126.6(8) ?
    C16 N4 C17 . . 126.8(9) ?
    C23 N5 C24 . . 106.6(8) ?
    C23 N5 C21 . . 125.5(8) ?
    C24 N5 C21 . . 127.8(8) ?
    C23 N6 C25 . . 106.0(9) ?
    C23 N6 Cu2 . . 128.5(7) ?
    C25 N6 Cu2 . . 125.4(7) ?
    C31 N7 C32 . . 105.3(8) ?
    C31 N7 Cu2 . 2_557 128.3(7) ?
    C32 N7 Cu2 . 2_557 125.6(7) ?
    C31 N8 C33 . . 107.8(8) ?
    C31 N8 C38 . . 127.3(8) ?
    C33 N8 C38 . . 124.3(8) ?
    N3 Cu1 N2 . . 128.3(3) ?
    N3 Cu1 Br3 . . 115.4(2) ?
    N2 Cu1 Br3 . . 115.1(2) ?
    N7 Cu2 N6 2_557 . 127.2(4) ?
    N7 Cu2 Br6 2_557 . 118.6(3) ?
    N6 Cu2 Br6 . . 113.9(3) ?
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_site_symmetry_1
    _geom_torsion_site_symmetry_2
    _geom_torsion_site_symmetry_3
    _geom_torsion_site_symmetry_4
    _geom_torsion
    _geom_torsion_publ_flag
    N1 C3 C4 C5 . . . . -179.2(10) ?
    C8 C3 C4 C5 . . . . 2.5(14) ?
    C3 C4 C5 C6 . . . . -0.6(15) ?
    C4 C5 C6 C7 . . . . -1.1(16) ?
    C5 C6 C7 C8 . . . . 0.8(15) ?
    C6 C7 C8 N2 . . . . -178.4(9) ?
    C6 C7 C8 C3 . . . . 1.2(14) ?
    N1 C3 C8 C7 . . . . 178.4(9) ?
    C4 C3 C8 C7 . . . . -2.9(14) ?
    N1 C3 C8 N2 . . . . -1.9(10) ?
    C4 C3 C8 N2 . . . . 176.8(8) ?
    N3 C11 C12 C13 . . . . -179.0(10) ?
    C16 C11 C12 C13 . . . . 0.0(15) ?
    C11 C12 C13 C14 . . . . 2.3(16) ?
    C12 C13 C14 C15 . . . . -2.6(17) ?
    C13 C14 C15 C16 . . . . 0.5(16) ?
    C14 C15 C16 N4 . . . . 179.0(10) ?
    C14 C15 C16 C11 . . . . 1.7(15) ?
    C12 C11 C16 C15 . . . . -2.1(15) ?
    N3 C11 C16 C15 . . . . 177.2(9) ?
    C12 C11 C16 N4 . . . . -179.9(9) ?
    N3 C11 C16 N4 . . . . -0.7(11) ?
    N4 C17 C18 C20 . . . . -73.9(11) ?
    N4 C17 C18 C19 . . . . 51.7(12) ?
    N4 C17 C18 C21 . . . . 166.1(9) ?
    C20 C18 C19 Br4 . . . . 51.5(10) ?
    C17 C18 C19 Br4 . . . . -72.1(10) ?
    C21 C18 C19 Br4 . . . . 177.6(7) ?
    C19 C18 C20 Br5 . . . . 51.1(10) ?
    C17 C18 C20 Br5 . . . . 177.9(6) ?
    C21 C18 C20 Br5 . . . . -71.1(9) ?
    C20 C18 C21 N5 . . . . 52.5(11) ?
    C19 C18 C21 N5 . . . . -72.2(11) ?
    C17 C18 C21 N5 . . . . 168.2(8) ?
    N5 C24 C25 C26 . . . . 179.9(10) ?
    C27 C24 C25 C26 . . . . -1.6(17) ?
    N5 C24 C25 N6 . . . . -1.6(12) ?
    C27 C24 C25 N6 . . . . 176.8(10) ?
    C24 C25 C26 C29 . . . . 0.4(17) ?
    N6 C25 C26 C29 . . . . -177.7(12) ?
    C25 C24 C27 C28 . . . . 2.1(16) ?
    N5 C24 C27 C28 . . . . -179.9(11) ?
    C24 C27 C28 C29 . . . . -1.5(18) ?
    C27 C28 C29 C26 . . . . 0(2) ?
    C25 C26 C29 C28 . . . . 0.2(19) ?
    C34 C32 C33 N8 . . . . -177.7(9) ?
    N7 C32 C33 N8 . . . . 0.5(10) ?
    C34 C32 C33 C35 . . . . -0.9(15) ?
    N7 C32 C33 C35 . . . . 177.3(8) ?
    C33 C32 C34 C36 . . . . -0.2(15) ?
    N7 C32 C34 C36 . . . . -178.0(10) ?
    N8 C33 C35 C37 . . . . 177.5(10) ?
    C32 C33 C35 C37 . . . . 1.7(14) ?
    C32 C34 C36 C37 . . . . 0.5(15) ?
    C34 C36 C37 C35 . . . . 0.3(16) ?
    C33 C35 C37 C36 . . . . -1.4(15) ?
    N8 C38 C39 C42 . . . . -175.7(8) ?
    N8 C38 C39 C40 . . . . 63.7(11) ?
    N8 C38 C39 C41 . . . . -59.3(11) ?
    C42 C39 C40 Br2 . . . . 48.3(11) ?
    C41 C39 C40 Br2 . . . . -75.8(10) ?
    C38 C39 C40 Br2 . . . . 165.1(7) ?
    C42 C39 C41 N1 . . . . -68.5(12) ?
    C40 C39 C41 N1 . . . . 57.5(12) ?
    C38 C39 C41 N1 . . . . 176.8(8) ?
    C40 C39 C42 Br1 . . . . 54.8(10) ?
    C41 C39 C42 Br1 . . . . -178.4(7) ?
    C38 C39 C42 Br1 . . . . -63.0(10) ?
    C8 C3 N1 C2 . . . . 2.0(10) ?
    C4 C3 N1 C2 . . . . -176.5(10) ?
    C8 C3 N1 C41 . . . . 179.5(8) ?
    C4 C3 N1 C41 . . . . 1.0(16) ?
    N2 C2 N1 C3 . . . . -1.5(11) ?
    C1 C2 N1 C3 . . . . 176.7(9) ?
    N2 C2 N1 C41 . . . . -178.9(8) ?
    C1 C2 N1 C41 . . . . -0.7(15) ?
    C39 C41 N1 C3 . . . . 84.9(12) ?
    C39 C41 N1 C2 . . . . -98.2(12) ?
    N1 C2 N2 C8 . . . . 0.2(11) ?
    C1 C2 N2 C8 . . . . -178.0(9) ?
    N1 C2 N2 Cu1 . . . . 175.1(6) ?
    C1 C2 N2 Cu1 . . . . -3.1(15) ?
    C7 C8 N2 C2 . . . . -179.3(10) ?
    C3 C8 N2 C2 . . . . 1.0(10) ?
    C7 C8 N2 Cu1 . . . . 5.2(14) ?
    C3 C8 N2 Cu1 . . . . -174.5(6) ?
    N4 C10 N3 C11 . . . . 1.4(12) ?
    C9 C10 N3 C11 . . . . 179.0(10) ?
    N4 C10 N3 Cu1 . . . . 163.7(6) ?
    C9 C10 N3 Cu1 . . . . -18.7(15) ?
    C12 C11 N3 C10 . . . . 178.7(11) ?
    C16 C11 N3 C10 . . . . -0.4(11) ?
    C12 C11 N3 Cu1 . . . . 18.3(16) ?
    C16 C11 N3 Cu1 . . . . -160.8(7) ?
    N3 C10 N4 C16 . . . . -1.9(12) ?
    C9 C10 N4 C16 . . . . -179.5(10) ?
    N3 C10 N4 C17 . . . . -176.3(9) ?
    C9 C10 N4 C17 . . . . 6.1(16) ?
    C15 C16 N4 C10 . . . . -176.1(11) ?
    C11 C16 N4 C10 . . . . 1.4(11) ?
    C15 C16 N4 C17 . . . . -1.6(17) ?
    C11 C16 N4 C17 . . . . 175.9(9) ?
    C18 C17 N4 C10 . . . . -96.5(12) ?
    C18 C17 N4 C16 . . . . 90.1(12) ?
    N6 C23 N5 C24 . . . . -1.7(12) ?
    C22 C23 N5 C24 . . . . 178.8(10) ?
    N6 C23 N5 C21 . . . . -179.8(9) ?
    C22 C23 N5 C21 . . . . 0.6(16) ?
    C25 C24 N5 C23 . . . . 2.0(11) ?
    C27 C24 N5 C23 . . . . -176.3(11) ?
    C25 C24 N5 C21 . . . . -179.9(9) ?
    C27 C24 N5 C21 . . . . 1.8(18) ?
    C18 C21 N5 C23 . . . . -97.2(12) ?
    C18 C21 N5 C24 . . . . 85.0(12) ?
    N5 C23 N6 C25 . . . . 0.6(12) ?
    C22 C23 N6 C25 . . . . -179.8(10) ?
    N5 C23 N6 Cu2 . . . . 175.8(7) ?
    C22 C23 N6 Cu2 . . . . -4.6(15) ?
    C26 C25 N6 C23 . . . . 178.9(12) ?
    C24 C25 N6 C23 . . . . 0.7(12) ?
    C26 C25 N6 Cu2 . . . . 3.5(17) ?
    C24 C25 N6 Cu2 . . . . -174.7(7) ?
    N8 C31 N7 C32 . . . . 2.4(11) ?
    C30 C31 N7 C32 . . . . -177.1(9) ?
    N8 C31 N7 Cu2 . . . 2_557 -167.7(6) ?
    C30 C31 N7 Cu2 . . . 2_557 12.8(14) ?
    C33 C32 N7 C31 . . . . -1.8(11) ?
    C34 C32 N7 C31 . . . . 176.3(10) ?
    C33 C32 N7 Cu2 . . . 2_557 168.7(6) ?
    C34 C32 N7 Cu2 . . . 2_557 -13.3(15) ?
    N7 C31 N8 C33 . . . . -2.2(11) ?
    C30 C31 N8 C33 . . . . 177.3(10) ?
    N7 C31 N8 C38 . . . . -173.6(8) ?
    C30 C31 N8 C38 . . . . 5.9(16) ?
    C32 C33 N8 C31 . . . . 1.0(10) ?
    C35 C33 N8 C31 . . . . -175.3(10) ?
    C32 C33 N8 C38 . . . . 172.7(8) ?
    C35 C33 N8 C38 . . . . -3.6(16) ?
    C39 C38 N8 C31 . . . . -93.0(11) ?
    C39 C38 N8 C33 . . . . 97.0(11) ?
    C10 N3 Cu1 N2 . . . . 18.6(10) ?
    C11 N3 Cu1 N2 . . . . 176.3(8) ?
    C10 N3 Cu1 Br3 . . . . -148.1(7) ?
    C11 N3 Cu1 Br3 . . . . 9.7(10) ?
    C2 N2 Cu1 N3 . . . . 65.2(10) ?
    C8 N2 Cu1 N3 . . . . -120.6(7) ?
    C2 N2 Cu1 Br3 . . . . -128.0(8) ?
    C8 N2 Cu1 Br3 . . . . 46.1(8) ?
    C23 N6 Cu2 N7 . . . 2_557 141.2(8) ?
    C25 N6 Cu2 N7 . . . 2_557 -44.5(10) ?
    C23 N6 Cu2 Br6 . . . . -45.3(9) ?
    C25 N6 Cu2 Br6 . . . . 129.1(8) ?
