# Electronic Supplementary Material (ESI) for CrystEngComm
# This journal is © The Royal Society of Chemistry 2011


data_global
_journal_name_full               CrystEngComm
_journal_coden_cambridge         1350

_publ_contact_author_name        'Prof Dr Miaoli Zhu'
_publ_contact_author_address     
;
Institute of Molecular Science,
Shanxi University,
Taiyuan, Shanxi 030006,
People's Republic of China
;
_publ_contact_author_phone       '0086 351 701 7974'
_publ_contact_author_fax         ?
_publ_contact_author_email       miaoli@sxu.edu.cn

#==========================================================================
# TITLE AND AUTHOR LIST

_publ_section_title              
;
Synthesis and characterization of the first example of Cu(I,II)-
benzimidazole complex containing twenty-two hedron CuBr clusters
;
_publ_section_title_footnote     
;
?
;

# The loop structure below should contain the names and addresses of all
# authors, in the required order of publication. Repeat as necessary.

loop_
_publ_author_name
_publ_author_address
#<--'Last name, first name'
#<--'Last name, first name'
#<--'Last name, first name'
'Sisi Feng'
;
Institute of Molecular Science,
Key Laboratory of Chemical Biology and Molecular
Engineering of the Education Ministry,
Shanxi University,
Taiyuan, Shanxi 030006,
People's Republic of China
;
'Hai-Gang Lu'
;
Institute of Molecular Science,
Key Laboratory of Chemical Biology and Molecular
Engineering of the Education Ministry,
Shanxi University,
Taiyuan, Shanxi 030006,
People's Republic of China
;
'Zhongping Li'
;
Institute of Molecular Science,
Key Laboratory of Chemical Biology and Molecular
Engineering of the Education Ministry,
Shanxi University,
Taiyuan, Shanxi 030006,
People's Republic of China
;
'Guoqin Feng' ''
'Liping Lu' ''
'Miaoli Zhu' ''

#==========================================================================

data_fy-1-12
_database_code_depnum_ccdc_archive 'CCDC 810807'
#TrackingRef 'web_deposit_cif_file_0_SisiFeng_1296530805.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C7 H5 Br2 Cu2 N2'
_chemical_formula_sum            'C7 H5 Br2 Cu2 N2'
_chemical_formula_weight         404.03

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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   C2/m
_symmetry_space_group_name_Hall  '-C 2y'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'

_cell_length_a                   25.745(6)
_cell_length_b                   9.538(2)
_cell_length_c                   3.9843(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 95.716(4)
_cell_angle_gamma                90.00
_cell_volume                     973.6(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.756
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             756
_exptl_absorpt_coefficient_mu    12.524
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.1885
_exptl_absorpt_correction_T_max  0.5732
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            2138
_diffrn_reflns_av_R_equivalents  0.0266
_diffrn_reflns_av_sigmaI/netI    0.0440
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -4
_diffrn_reflns_limit_l_max       4
_diffrn_reflns_theta_min         1.59
_diffrn_reflns_theta_max         25.00
_reflns_number_total             897
_reflns_number_gt                637
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.1117P)^2^+2.8405P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         897
_refine_ls_number_parameters     69
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0810
_refine_ls_R_factor_gt           0.0570
_refine_ls_wR_factor_ref         0.1900
_refine_ls_wR_factor_gt          0.1604
_refine_ls_goodness_of_fit_ref   1.127
_refine_ls_restrained_S_all      1.127
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
Br1 Br 1.0000 0.78905(15) 0.5000 0.0486(6) Uani 1 2 d S . .
Br2 Br 1.11683(6) 1.0000 0.1050(3) 0.0503(6) Uani 1 2 d S . .
Cu2 Cu 1.05823(10) 1.0000 0.5768(6) 0.0796(8) Uani 1 2 d S . .
Cu1 Cu 0.93080(17) 0.7868(4) -0.0767(12) 0.1008(13) Uani 0.50 1 d P . .
N1 N 0.8989(4) 0.6154(11) -0.044(2) 0.065(3) Uani 1 1 d . . .
C2 C 0.8534(4) 0.5738(11) 0.071(2) 0.055(3) Uani 1 1 d . . .
C3 C 0.8120(4) 0.6489(13) 0.181(3) 0.061(3) Uani 1 1 d . . .
H3 H 0.8121 0.7464 0.1808 0.074 Uiso 1 1 calc R . .
C1 C 0.9255(6) 0.5000 -0.125(4) 0.069(5) Uani 1 2 d S . .
H1 H 0.9570 0.5000 -0.2219 0.083 Uiso 1 2 calc SR . .
C4 C 0.7696(4) 0.5721(12) 0.294(3) 0.067(3) Uani 1 1 d . . .
H4 H 0.7415 0.6202 0.3694 0.080 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Br1 0.0446(9) 0.0533(9) 0.0483(9) 0.000 0.0068(6) 0.000
Br2 0.0463(9) 0.0577(10) 0.0479(9) 0.000 0.0093(7) 0.000
Cu2 0.0724(16) 0.0872(17) 0.0792(16) 0.000 0.0079(12) 0.000
Cu1 0.114(3) 0.065(2) 0.131(3) -0.010(2) 0.050(3) -0.013(2)
N1 0.048(6) 0.074(7) 0.070(6) 0.001(5) -0.001(4) -0.017(5)
C2 0.054(6) 0.059(6) 0.048(6) -0.006(5) -0.022(5) -0.010(5)
C3 0.064(7) 0.060(7) 0.063(7) -0.009(6) 0.020(6) 0.011(6)
C1 0.046(10) 0.108(15) 0.055(10) 0.000 0.019(8) 0.000
C4 0.048(6) 0.096(9) 0.062(7) -0.007(6) 0.034(5) 0.008(6)

_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_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 Cu2 2.5096(19) . ?
Br1 Cu2 2.5096(19) 5_776 ?
Br1 Cu1 2.572(4) 1_556 ?
Br1 Cu1 2.572(4) 2_755 ?
Br1 Cu1 2.764(5) . ?
Br1 Cu1 2.764(5) 2_756 ?
Br2 Cu1 2.372(4) 2_755 ?
Br2 Cu1 2.372(4) 5_775 ?
Br2 Cu2 2.464(3) 1_554 ?
Br2 Cu2 2.525(3) . ?
Cu2 Br2 2.464(3) 1_556 ?
Cu2 Br1 2.5096(19) 5_776 ?
Cu2 Cu1 2.841(5) 5_776 ?
Cu2 Cu1 2.841(5) 2_756 ?
Cu2 Cu1 2.881(5) 2_755 ?
Cu2 Cu1 2.881(5) 5_775 ?
Cu2 Cu2 3.000(5) 5_776 ?
Cu1 N1 1.840(10) . ?
Cu1 Br2 2.372(4) 5_775 ?
Cu1 Br1 2.572(4) 1_554 ?
Cu1 Cu2 2.841(5) 5_776 ?
Cu1 Cu2 2.881(5) 5_775 ?
N1 C1 1.353(13) . ?
N1 C2 1.361(13) . ?
C2 C3 1.389(15) . ?
C2 C2 1.41(2) 6_565 ?
C3 C4 1.426(15) . ?
C3 H3 0.9300 . ?
C1 N1 1.353(13) 6_565 ?
C1 H1 0.9300 . ?
C4 C4 1.38(2) 6_565 ?
C4 H4 0.9300 . ?

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 Br1 Cu2 73.40(10) . 5_776 ?
Cu2 Br1 Cu1 111.78(10) . 1_556 ?
Cu2 Br1 Cu1 69.04(11) 5_776 1_556 ?
Cu2 Br1 Cu1 69.04(11) . 2_755 ?
Cu2 Br1 Cu1 111.78(10) 5_776 2_755 ?
Cu1 Br1 Cu1 179.05(16) 1_556 2_755 ?
Cu2 Br1 Cu1 115.81(10) . . ?
Cu2 Br1 Cu1 64.98(9) 5_776 . ?
Cu1 Br1 Cu1 96.54(15) 1_556 . ?
Cu1 Br1 Cu1 83.46(15) 2_755 . ?
Cu2 Br1 Cu1 64.98(9) . 2_756 ?
Cu2 Br1 Cu1 115.81(10) 5_776 2_756 ?
Cu1 Br1 Cu1 83.46(15) 1_556 2_756 ?
Cu1 Br1 Cu1 96.54(15) 2_755 2_756 ?
Cu1 Br1 Cu1 179.11(15) . 2_756 ?
Cu1 Br2 Cu1 118.1(2) 2_755 5_775 ?
Cu1 Br2 Cu2 71.92(12) 2_755 1_554 ?
Cu1 Br2 Cu2 71.92(12) 5_775 1_554 ?
Cu1 Br2 Cu2 72.00(10) 2_755 . ?
Cu1 Br2 Cu2 72.00(10) 5_775 . ?
Cu2 Br2 Cu2 105.99(11) 1_554 . ?
Br2 Cu2 Br1 114.31(7) 1_556 . ?
Br2 Cu2 Br1 114.31(7) 1_556 5_776 ?
Br1 Cu2 Br1 106.60(10) . 5_776 ?
Br2 Cu2 Br2 105.99(10) 1_556 . ?
Br1 Cu2 Br2 107.65(7) . . ?
Br1 Cu2 Br2 107.65(7) 5_776 . ?
Br2 Cu2 Cu1 52.53(11) 1_556 5_776 ?
Br1 Cu2 Cu1 132.53(14) . 5_776 ?
Br1 Cu2 Cu1 61.84(10) 5_776 5_776 ?
Br2 Cu2 Cu1 119.80(11) . 5_776 ?
Br2 Cu2 Cu1 52.53(11) 1_556 2_756 ?
Br1 Cu2 Cu1 61.84(10) . 2_756 ?
Br1 Cu2 Cu1 132.53(14) 5_776 2_756 ?
Br2 Cu2 Cu1 119.80(11) . 2_756 ?
Cu1 Cu2 Cu1 91.4(2) 5_776 2_756 ?
Br2 Cu2 Cu1 119.80(12) 1_556 2_755 ?
Br1 Cu2 Cu1 56.51(8) . 2_755 ?
Br1 Cu2 Cu1 125.46(14) 5_776 2_755 ?
Br2 Cu2 Cu1 51.53(9) . 2_755 ?
Cu1 Cu2 Cu1 168.7(2) 5_776 2_755 ?
Cu1 Cu2 Cu1 88.27(10) 2_756 2_755 ?
Br2 Cu2 Cu1 119.80(12) 1_556 5_775 ?
Br1 Cu2 Cu1 125.46(14) . 5_775 ?
Br1 Cu2 Cu1 56.51(8) 5_776 5_775 ?
Br2 Cu2 Cu1 51.53(9) . 5_775 ?
Cu1 Cu2 Cu1 88.27(10) 5_776 5_775 ?
Cu1 Cu2 Cu1 168.7(2) 2_756 5_775 ?
Cu1 Cu2 Cu1 89.81(18) 2_755 5_775 ?
Br2 Cu2 Cu2 133.53(14) 1_556 5_776 ?
Br1 Cu2 Cu2 53.30(5) . 5_776 ?
Br1 Cu2 Cu2 53.30(5) 5_776 5_776 ?
Br2 Cu2 Cu2 120.48(14) . 5_776 ?
Cu1 Cu2 Cu2 99.82(13) 5_776 5_776 ?
Cu1 Cu2 Cu2 99.82(13) 2_756 5_776 ?
Cu1 Cu2 Cu2 91.36(13) 2_755 5_776 ?
Cu1 Cu2 Cu2 91.36(13) 5_775 5_776 ?
N1 Cu1 Br2 122.2(4) . 5_775 ?
N1 Cu1 Br1 113.4(3) . 1_554 ?
Br2 Cu1 Br1 110.50(15) 5_775 1_554 ?
N1 Cu1 Br1 101.7(3) . . ?
Br2 Cu1 Br1 108.68(15) 5_775 . ?
Br1 Cu1 Br1 96.54(15) 1_554 . ?
N1 Cu1 Cu2 126.9(4) . 5_776 ?
Br2 Cu1 Cu2 55.55(9) 5_775 5_776 ?
Br1 Cu1 Cu2 115.26(15) 1_554 5_776 ?
Br1 Cu1 Cu2 53.18(10) . 5_776 ?
N1 Cu1 Cu2 138.7(4) . 5_775 ?
Br2 Cu1 Cu2 56.47(9) 5_775 5_775 ?
Br1 Cu1 Cu2 54.45(10) 1_554 5_775 ?
Br1 Cu1 Cu2 118.04(15) . 5_775 ?
Cu2 Cu1 Cu2 88.27(10) 5_776 5_775 ?
C1 N1 C2 108.5(10) . . ?
C1 N1 Cu1 117.8(7) . . ?
C2 N1 Cu1 133.6(8) . . ?
N1 C2 C3 132.0(10) . . ?
N1 C2 C2 107.0(6) . 6_565 ?
C3 C2 C2 121.1(7) . 6_565 ?
C2 C3 C4 118.0(11) . . ?
C2 C3 H3 121.0 . . ?
C4 C3 H3 121.0 . . ?
N1 C1 N1 108.9(13) 6_565 . ?
N1 C1 H1 125.5 6_565 . ?
N1 C1 H1 125.5 . . ?
C4 C4 C3 120.9(6) 6_565 . ?
C4 C4 H4 119.5 6_565 . ?
C3 C4 H4 119.5 . . ?

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 Br1 Cu2 Br2 127.29(14) 5_776 . . 1_556 ?
Cu1 Br1 Cu2 Br2 68.69(15) 1_556 . . 1_556 ?
Cu1 Br1 Cu2 Br2 -110.79(14) 2_755 . . 1_556 ?
Cu1 Br1 Cu2 Br2 177.92(10) . . . 1_556 ?
Cu1 Br1 Cu2 Br2 -2.53(9) 2_756 . . 1_556 ?
Cu2 Br1 Cu2 Br1 0.0 5_776 . . 5_776 ?
Cu1 Br1 Cu2 Br1 -58.60(16) 1_556 . . 5_776 ?
Cu1 Br1 Cu2 Br1 121.92(15) 2_755 . . 5_776 ?
Cu1 Br1 Cu2 Br1 50.63(14) . . . 5_776 ?
Cu1 Br1 Cu2 Br1 -129.83(14) 2_756 . . 5_776 ?
Cu2 Br1 Cu2 Br2 -115.27(12) 5_776 . . . ?
Cu1 Br1 Cu2 Br2 -173.87(12) 1_556 . . . ?
Cu1 Br1 Cu2 Br2 6.65(11) 2_755 . . . ?
Cu1 Br1 Cu2 Br2 -64.64(13) . . . . ?
Cu1 Br1 Cu2 Br2 114.91(12) 2_756 . . . ?
Cu2 Br1 Cu2 Cu1 66.74(16) 5_776 . . 5_776 ?
Cu1 Br1 Cu2 Cu1 8.1(3) 1_556 . . 5_776 ?
Cu1 Br1 Cu2 Cu1 -171.3(3) 2_755 . . 5_776 ?
Cu1 Br1 Cu2 Cu1 117.37(17) . . . 5_776 ?
Cu1 Br1 Cu2 Cu1 -63.1(2) 2_756 . . 5_776 ?
Cu2 Br1 Cu2 Cu1 129.83(14) 5_776 . . 2_756 ?
Cu1 Br1 Cu2 Cu1 71.22(15) 1_556 . . 2_756 ?
Cu1 Br1 Cu2 Cu1 -108.26(16) 2_755 . . 2_756 ?
Cu1 Br1 Cu2 Cu1 -179.55(8) . . . 2_756 ?
Cu2 Br1 Cu2 Cu1 -121.92(15) 5_776 . . 2_755 ?
Cu1 Br1 Cu2 Cu1 179.48(9) 1_556 . . 2_755 ?
Cu1 Br1 Cu2 Cu1 -71.29(15) . . . 2_755 ?
Cu1 Br1 Cu2 Cu1 108.26(16) 2_756 . . 2_755 ?
Cu2 Br1 Cu2 Cu1 -60.35(13) 5_776 . . 5_775 ?
Cu1 Br1 Cu2 Cu1 -118.96(15) 1_556 . . 5_775 ?
Cu1 Br1 Cu2 Cu1 61.56(17) 2_755 . . 5_775 ?
Cu1 Br1 Cu2 Cu1 -9.7(2) . . . 5_775 ?
Cu1 Br1 Cu2 Cu1 169.8(2) 2_756 . . 5_775 ?
Cu1 Br1 Cu2 Cu2 -58.60(16) 1_556 . . 5_776 ?
Cu1 Br1 Cu2 Cu2 121.92(15) 2_755 . . 5_776 ?
Cu1 Br1 Cu2 Cu2 50.63(14) . . . 5_776 ?
Cu1 Br1 Cu2 Cu2 -129.83(14) 2_756 . . 5_776 ?
Cu1 Br2 Cu2 Br2 115.63(12) 2_755 . . 1_556 ?
Cu1 Br2 Cu2 Br2 -115.63(12) 5_775 . . 1_556 ?
Cu2 Br2 Cu2 Br2 180.0 1_554 . . 1_556 ?
Cu1 Br2 Cu2 Br1 -7.09(12) 2_755 . . . ?
Cu1 Br2 Cu2 Br1 121.66(15) 5_775 . . . ?
Cu2 Br2 Cu2 Br1 57.28(7) 1_554 . . . ?
Cu1 Br2 Cu2 Br1 -121.66(15) 2_755 . . 5_776 ?
Cu1 Br2 Cu2 Br1 7.09(12) 5_775 . . 5_776 ?
Cu2 Br2 Cu2 Br1 -57.28(7) 1_554 . . 5_776 ?
Cu1 Br2 Cu2 Cu1 171.2(2) 2_755 . . 5_776 ?
Cu1 Br2 Cu2 Cu1 -60.05(11) 5_775 . . 5_776 ?
Cu2 Br2 Cu2 Cu1 -124.42(14) 1_554 . . 5_776 ?
Cu1 Br2 Cu2 Cu1 60.05(11) 2_755 . . 2_756 ?
Cu1 Br2 Cu2 Cu1 -171.2(2) 5_775 . . 2_756 ?
Cu2 Br2 Cu2 Cu1 124.42(14) 1_554 . . 2_756 ?
Cu1 Br2 Cu2 Cu1 128.7(2) 5_775 . . 2_755 ?
Cu2 Br2 Cu2 Cu1 64.37(12) 1_554 . . 2_755 ?
Cu1 Br2 Cu2 Cu1 -128.7(2) 2_755 . . 5_775 ?
Cu2 Br2 Cu2 Cu1 -64.37(12) 1_554 . . 5_775 ?
Cu1 Br2 Cu2 Cu2 -64.37(12) 2_755 . . 5_776 ?
Cu1 Br2 Cu2 Cu2 64.37(12) 5_775 . . 5_776 ?
Cu2 Br2 Cu2 Cu2 0.0 1_554 . . 5_776 ?
Cu2 Br1 Cu1 N1 177.5(3) . . . . ?
Cu2 Br1 Cu1 N1 -127.6(4) 5_776 . . . ?
Cu1 Br1 Cu1 N1 -64.4(4) 1_556 . . . ?
Cu1 Br1 Cu1 N1 114.6(3) 2_755 . . . ?
Cu1 Br1 Cu1 N1 25.0(4) 2_756 . . . ?
Cu2 Br1 Cu1 Br2 -52.31(18) . . . 5_775 ?
Cu2 Br1 Cu1 Br2 2.53(9) 5_776 . . 5_775 ?
Cu1 Br1 Cu1 Br2 65.74(17) 1_556 . . 5_775 ?
Cu1 Br1 Cu1 Br2 -115.22(12) 2_755 . . 5_775 ?
Cu1 Br1 Cu1 Br2 155.21(13) 2_756 . . 5_775 ?
Cu2 Br1 Cu1 Br1 61.95(13) . . . 1_554 ?
Cu2 Br1 Cu1 Br1 116.79(12) 5_776 . . 1_554 ?
Cu1 Br1 Cu1 Br1 180.0 1_556 . . 1_554 ?
Cu1 Br1 Cu1 Br1 -0.96(16) 2_755 . . 1_554 ?
Cu1 Br1 Cu1 Br1 -90.53(12) 2_756 . . 1_554 ?
Cu2 Br1 Cu1 Cu2 -54.84(15) . . . 5_776 ?
Cu1 Br1 Cu1 Cu2 63.21(13) 1_556 . . 5_776 ?
Cu1 Br1 Cu1 Cu2 -117.75(9) 2_755 . . 5_776 ?
Cu1 Br1 Cu1 Cu2 152.67(9) 2_756 . . 5_776 ?
Cu2 Br1 Cu1 Cu2 9.0(2) . . . 5_775 ?
Cu2 Br1 Cu1 Cu2 63.81(11) 5_776 . . 5_775 ?
Cu1 Br1 Cu1 Cu2 127.02(13) 1_556 . . 5_775 ?
Cu1 Br1 Cu1 Cu2 -53.94(19) 2_755 . . 5_775 ?
Cu1 Br1 Cu1 Cu2 -143.52(15) 2_756 . . 5_775 ?
Br2 Cu1 N1 C1 161.4(9) 5_775 . . . ?
Br1 Cu1 N1 C1 25.0(11) 1_554 . . . ?
Br1 Cu1 N1 C1 -77.4(10) . . . . ?
Cu2 Cu1 N1 C1 -129.9(9) 5_776 . . . ?
Cu2 Cu1 N1 C1 87.2(11) 5_775 . . . ?
Br2 Cu1 N1 C2 -24.0(12) 5_775 . . . ?
Br1 Cu1 N1 C2 -160.3(9) 1_554 . . . ?
Br1 Cu1 N1 C2 97.2(10) . . . . ?
Cu2 Cu1 N1 C2 44.7(12) 5_776 . . . ?
Cu2 Cu1 N1 C2 -98.2(10) 5_775 . . . ?
C1 N1 C2 C3 -178.8(13) . . . . ?
Cu1 N1 C2 C3 6.2(18) . . . . ?
C1 N1 C2 C2 2.3(10) . . . 6_565 ?
Cu1 N1 C2 C2 -172.7(7) . . . 6_565 ?
N1 C2 C3 C4 -178.7(11) . . . . ?
C2 C2 C3 C4 0.0(12) 6_565 . . . ?
C2 N1 C1 N1 -3.8(17) . . . 6_565 ?
Cu1 N1 C1 N1 172.1(7) . . . 6_565 ?
C2 C3 C4 C4 0.0(12) . . . 6_565 ?

_diffrn_measured_fraction_theta_max 0.977
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.977
_refine_diff_density_max         0.862
_refine_diff_density_min         -0.981
_refine_diff_density_rms         0.183