# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2014

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#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
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# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
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#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
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#  data retrieval see:
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data_10012

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H44 Br3 Cu2 N6 O, Br'
_chemical_formula_sum            'C26 H44 Br4 Cu2 N6 O'
_chemical_formula_weight         903.39

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'
O O 0.0106 0.0060 '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   'P n'

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

_cell_length_a                   7.9296(10)
_cell_length_b                   9.0949(12)
_cell_length_c                   22.638(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 99.403(7)
_cell_angle_gamma                90.00
_cell_volume                     1610.7(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    5296
_cell_measurement_theta_min      2.42
_cell_measurement_theta_max      28.11

_exptl_crystal_description       prism
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.14
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.863
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             896
_exptl_absorpt_coefficient_mu    6.312
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.136
_exptl_absorpt_correction_T_max  0.474
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2007)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(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 Bruker APEX'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            16571
_diffrn_reflns_av_R_equivalents  0.0668
_diffrn_reflns_av_sigmaI/netI    0.1128
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         1.82
_diffrn_reflns_theta_max         28.33
_reflns_number_total             7656
_reflns_number_gt                6133
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       'Bruker SMART, 1998'
_computing_cell_refinement       'Bruker SAINT, 1998'
_computing_data_reduction        'Bruker SAINT, 1998'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'

_refine_special_details          
; 
Restraints: 
delu 0.005 cu1 > c32 
isor 0.003 c7 
sadi 0.02 n4 h4 n13 h13 n19 h19 n28 h28 
sadi 0.02 o1 h1a o1 h1b 
dfix 1.3 0.02 h1a h1b 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0200P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.017(10)
_refine_ls_number_reflns         7656
_refine_ls_number_parameters     370
_refine_ls_number_restraints     122
_refine_ls_R_factor_all          0.0698
_refine_ls_R_factor_gt           0.0491
_refine_ls_wR_factor_ref         0.0842
_refine_ls_wR_factor_gt          0.0777
_refine_ls_goodness_of_fit_ref   0.931
_refine_ls_restrained_S_all      0.925
_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 0.71386(7) 0.53776(8) 0.66497(3) 0.01439(16) Uani 1 1 d . . .
Br2 Br 0.89006(7) 0.37798(8) 0.37272(3) 0.01380(15) Uani 1 1 d . . .
Br3 Br 0.66232(8) 0.19965(8) 0.22420(3) 0.01492(15) Uani 1 1 d . . .
Br4 Br 0.98954(7) -0.16054(8) 0.30518(3) 0.01390(15) Uani 1 1 d . . .
Cu1 Cu 0.44316(9) 0.41966(9) 0.63875(4) 0.00979(18) Uani 1 1 d U . .
Cu2 Cu 0.62654(9) 0.24022(9) 0.35107(4) 0.00958(18) Uani 1 1 d U . .
O1 O 0.3373(7) 0.4534(6) 0.7312(2) 0.0169(11) Uani 1 1 d DU . .
H1A H 0.333(9) 0.527(4) 0.749(3) 0.020 Uiso 1 1 d D . .
H1B H 0.370(9) 0.389(4) 0.753(3) 0.020 Uiso 1 1 d D . .
N1 N 0.2247(6) 0.3159(6) 0.6022(2) 0.0129(11) Uani 1 1 d U . .
C2 C 0.0862(8) 0.4175(8) 0.6100(3) 0.0167(14) Uani 1 1 d U . .
H2A H 0.0763 0.4243 0.6530 0.020 Uiso 1 1 calc R . .
H2B H -0.0237 0.3806 0.5879 0.020 Uiso 1 1 calc R . .
C3 C 0.1253(8) 0.5710(8) 0.5862(3) 0.0173(14) Uani 1 1 d U . .
H3A H 0.1112 0.5695 0.5419 0.021 Uiso 1 1 calc R . .
H3B H 0.0462 0.6452 0.5983 0.021 Uiso 1 1 calc R . .
N4 N 0.3072(7) 0.6086(6) 0.6125(2) 0.0118(11) Uani 1 1 d DU . .
H4 H 0.298(8) 0.648(7) 0.6523(19) 0.014 Uiso 1 1 d D . .
C5 C 0.3737(8) 0.7252(8) 0.5768(3) 0.0149(13) Uani 1 1 d U . .
H5A H 0.4827 0.7624 0.5995 0.018 Uiso 1 1 calc R . .
H5B H 0.2915 0.8078 0.5717 0.018 Uiso 1 1 calc R . .
C6 C 0.4043(8) 0.6755(7) 0.5155(3) 0.0128(13) Uani 1 1 d U . .
C7 C 0.2766(8) 0.6918(8) 0.4653(3) 0.0162(14) Uani 1 1 d U . .
H7 H 0.1686 0.7308 0.4702 0.019 Uiso 1 1 calc R . .
C8 C 0.3051(9) 0.6520(8) 0.4084(3) 0.0165(15) Uani 1 1 d U . .
H8 H 0.2172 0.6642 0.3748 0.020 Uiso 1 1 calc R . .
C9 C 0.5589(9) 0.6153(7) 0.5071(3) 0.0142(14) Uani 1 1 d U . .
H9 H 0.6460 0.6005 0.5408 0.017 Uiso 1 1 calc R . .
C10 C 0.5895(8) 0.5755(7) 0.4499(3) 0.0111(13) Uani 1 1 d U . .
H10 H 0.6972 0.5359 0.4450 0.013 Uiso 1 1 calc R . .
C11 C 0.4632(8) 0.5940(7) 0.4007(3) 0.0119(13) Uani 1 1 d U . .
C12 C 0.4973(8) 0.5630(7) 0.3378(3) 0.0132(12) Uani 1 1 d U . .
H12A H 0.4226 0.6272 0.3094 0.016 Uiso 1 1 calc R . .
H12B H 0.6172 0.5895 0.3357 0.016 Uiso 1 1 calc R . .
N13 N 0.4681(7) 0.4072(6) 0.3182(2) 0.0118(11) Uani 1 1 d DU . .
H13 H 0.503(7) 0.390(7) 0.2792(19) 0.014 Uiso 1 1 d D . .
C14 C 0.2865(8) 0.3605(8) 0.3161(3) 0.0138(13) Uani 1 1 d U . .
H14A H 0.2109 0.4157 0.2846 0.017 Uiso 1 1 calc R . .
H14B H 0.2493 0.3796 0.3550 0.017 Uiso 1 1 calc R . .
C15 C 0.2780(8) 0.1977(8) 0.3023(3) 0.0145(13) Uani 1 1 d U . .
H15A H 0.1622 0.1595 0.3043 0.017 Uiso 1 1 calc R . .
H15B H 0.3034 0.1799 0.2615 0.017 Uiso 1 1 calc R . .
N16 N 0.4063(6) 0.1224(6) 0.3473(2) 0.0107(11) Uani 1 1 d U . .
C17 C 0.4534(8) -0.0257(7) 0.3269(3) 0.0144(13) Uani 1 1 d U . .
H17A H 0.4757 -0.0204 0.2852 0.017 Uiso 1 1 calc R . .
H17B H 0.3589 -0.0961 0.3283 0.017 Uiso 1 1 calc R . .
C18 C 0.6127(8) -0.0759(7) 0.3683(3) 0.0134(13) Uani 1 1 d U . .
H18A H 0.5843 -0.1003 0.4081 0.016 Uiso 1 1 calc R . .
H18B H 0.6596 -0.1650 0.3518 0.016 Uiso 1 1 calc R . .
N19 N 0.7419(7) 0.0449(6) 0.3741(2) 0.0109(11) Uani 1 1 d DU . .
H19 H 0.795(7) 0.026(7) 0.339(2) 0.013 Uiso 1 1 d D . .
C20 C 0.8713(8) 0.0254(8) 0.4290(3) 0.0150(14) Uani 1 1 d U . .
H20A H 0.9156 -0.0764 0.4294 0.018 Uiso 1 1 calc R . .
H20B H 0.9682 0.0925 0.4265 0.018 Uiso 1 1 calc R . .
C21 C 0.8101(7) 0.0529(7) 0.4867(3) 0.0093(12) Uani 1 1 d U . .
C22 C 0.7389(8) 0.1874(8) 0.4990(3) 0.0115(13) Uani 1 1 d U . .
H22 H 0.7192 0.2604 0.4687 0.014 Uiso 1 1 calc R . .
C23 C 0.6968(7) 0.2158(7) 0.5544(3) 0.0116(13) Uani 1 1 d U . .
H23 H 0.6472 0.3080 0.5612 0.014 Uiso 1 1 calc R . .
C24 C 0.8330(8) -0.0539(8) 0.5322(3) 0.0128(13) Uani 1 1 d U . .
H24 H 0.8783 -0.1474 0.5245 0.015 Uiso 1 1 calc R . .
C25 C 0.7905(8) -0.0248(8) 0.5882(3) 0.0150(14) Uani 1 1 d U . .
H25 H 0.8061 -0.0989 0.6182 0.018 Uiso 1 1 calc R . .
C26 C 0.7244(7) 0.1138(8) 0.6010(3) 0.0101(12) Uani 1 1 d U . .
C27 C 0.6963(8) 0.1503(8) 0.6633(3) 0.0158(14) Uani 1 1 d U . .
H27A H 0.7130 0.0603 0.6882 0.019 Uiso 1 1 calc R . .
H27B H 0.7832 0.2230 0.6809 0.019 Uiso 1 1 calc R . .
N28 N 0.5223(7) 0.2112(6) 0.6658(3) 0.0146(11) Uani 1 1 d DU . .
H28 H 0.553(8) 0.230(7) 0.7094(16) 0.018 Uiso 1 1 d D . .
C29 C 0.3875(8) 0.1004(8) 0.6447(3) 0.0167(14) Uani 1 1 d U . .
H29A H 0.3923 0.0189 0.6740 0.020 Uiso 1 1 calc R . .
H29B H 0.4049 0.0591 0.6057 0.020 Uiso 1 1 calc R . .
C30 C 0.2166(8) 0.1769(8) 0.6384(3) 0.0170(13) Uani 1 1 d U . .
H30A H 0.1898 0.2015 0.6785 0.020 Uiso 1 1 calc R . .
H30B H 0.1256 0.1114 0.6180 0.020 Uiso 1 1 calc R . .
C31 C 0.2235(8) 0.2805(8) 0.5385(3) 0.0176(15) Uani 1 1 d U . .
H31A H 0.1095 0.2461 0.5205 0.026 Uiso 1 1 d R . .
H31B H 0.3076 0.2032 0.5353 0.026 Uiso 1 1 d R . .
H31C H 0.2526 0.3686 0.5174 0.026 Uiso 1 1 d R . .
C32 C 0.3396(8) 0.1080(8) 0.4050(3) 0.0145(14) Uani 1 1 d U . .
H32A H 0.2920 0.2024 0.4151 0.022 Uiso 1 1 d R . .
H32B H 0.4329 0.0794 0.4368 0.022 Uiso 1 1 d R . .
H32C H 0.2500 0.0328 0.4008 0.022 Uiso 1 1 d R . .


_geom_special_details            
; 
;

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 2.3869(10) . ?
Br2 Cu2 2.4170(10) . ?
Br3 Cu2 2.9550(11) . ?
Cu1 N1 2.027(5) . ?
Cu1 N28 2.059(6) . ?
Cu1 N4 2.064(6) . ?
Cu1 O1 2.399(5) . ?
Cu2 N19 2.027(6) . ?
Cu2 N13 2.033(5) . ?
Cu2 N16 2.039(5) . ?
O1 H1A 0.78(3) . ?
O1 H1B 0.78(3) . ?
N1 C2 1.468(8) . ?
N1 C31 1.476(8) . ?
N1 C30 1.514(9) . ?
C2 C3 1.547(9) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 N4 1.507(8) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
N4 C5 1.481(8) . ?
N4 H4 0.98(3) . ?
C5 C6 1.516(9) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C9 1.384(9) . ?
C6 C7 1.401(8) . ?
C7 C8 1.392(9) . ?
C7 H7 0.9500 . ?
C8 C11 1.397(9) . ?
C8 H8 0.9500 . ?
C9 C10 1.404(9) . ?
C9 H9 0.9500 . ?
C10 C11 1.381(8) . ?
C10 H10 0.9500 . ?
C11 C12 1.518(9) . ?
C12 N13 1.492(8) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
N13 C14 1.494(8) . ?
N13 H13 0.98(3) . ?
C14 C15 1.512(9) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 N16 1.485(8) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
N16 C32 1.491(8) . ?
N16 C17 1.492(8) . ?
C17 C18 1.515(9) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 N19 1.493(8) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
N19 C20 1.487(8) . ?
N19 H19 0.98(3) . ?
C20 C21 1.487(9) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.394(9) . ?
C21 C24 1.406(9) . ?
C22 C23 1.374(9) . ?
C22 H22 0.9500 . ?
C23 C26 1.395(9) . ?
C23 H23 0.9500 . ?
C24 C25 1.389(9) . ?
C24 H24 0.9500 . ?
C25 C26 1.414(9) . ?
C25 H25 0.9500 . ?
C26 C27 1.501(9) . ?
C27 N28 1.496(8) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
N28 C29 1.490(9) . ?
N28 H28 0.99(3) . ?
C29 C30 1.509(9) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9799 . ?
C32 H32A 0.9799 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?

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
N1 Cu1 N28 83.7(2) . . ?
N1 Cu1 N4 84.2(2) . . ?
N28 Cu1 N4 166.4(2) . . ?
N1 Cu1 Br1 170.05(15) . . ?
N28 Cu1 Br1 97.03(16) . . ?
N4 Cu1 Br1 95.93(15) . . ?
N1 Cu1 O1 91.0(2) . . ?
N28 Cu1 O1 89.5(2) . . ?
N4 Cu1 O1 84.5(2) . . ?
Br1 Cu1 O1 98.87(13) . . ?
N19 Cu2 N13 167.1(2) . . ?
N19 Cu2 N16 84.1(2) . . ?
N13 Cu2 N16 84.5(2) . . ?
N19 Cu2 Br2 93.63(15) . . ?
N13 Cu2 Br2 98.57(16) . . ?
N16 Cu2 Br2 170.80(15) . . ?
N19 Cu2 Br3 91.68(16) . . ?
N13 Cu2 Br3 83.67(16) . . ?
N16 Cu2 Br3 96.41(15) . . ?
Br2 Cu2 Br3 92.56(3) . . ?
Cu1 O1 H1A 127(5) . . ?
Cu1 O1 H1B 109(5) . . ?
H1A O1 H1B 111(6) . . ?
C2 N1 C31 111.7(5) . . ?
C2 N1 C30 111.2(5) . . ?
C31 N1 C30 110.7(5) . . ?
C2 N1 Cu1 105.3(4) . . ?
C31 N1 Cu1 111.7(4) . . ?
C30 N1 Cu1 106.1(4) . . ?
N1 C2 C3 109.2(5) . . ?
N1 C2 H2A 109.8 . . ?
C3 C2 H2A 109.8 . . ?
N1 C2 H2B 109.8 . . ?
C3 C2 H2B 109.8 . . ?
H2A C2 H2B 108.3 . . ?
N4 C3 C2 107.5(5) . . ?
N4 C3 H3A 110.2 . . ?
C2 C3 H3A 110.2 . . ?
N4 C3 H3B 110.2 . . ?
C2 C3 H3B 110.2 . . ?
H3A C3 H3B 108.5 . . ?
C5 N4 C3 110.5(5) . . ?
C5 N4 Cu1 122.5(4) . . ?
C3 N4 Cu1 110.3(4) . . ?
C5 N4 H4 109(4) . . ?
C3 N4 H4 104(4) . . ?
Cu1 N4 H4 99(4) . . ?
N4 C5 C6 114.2(6) . . ?
N4 C5 H5A 108.7 . . ?
C6 C5 H5A 108.7 . . ?
N4 C5 H5B 108.7 . . ?
C6 C5 H5B 108.7 . . ?
H5A C5 H5B 107.6 . . ?
C9 C6 C7 118.1(6) . . ?
C9 C6 C5 121.4(6) . . ?
C7 C6 C5 120.5(6) . . ?
C8 C7 C6 121.2(6) . . ?
C8 C7 H7 119.4 . . ?
C6 C7 H7 119.4 . . ?
C7 C8 C11 119.9(6) . . ?
C7 C8 H8 120.1 . . ?
C11 C8 H8 120.1 . . ?
C6 C9 C10 121.2(6) . . ?
C6 C9 H9 119.4 . . ?
C10 C9 H9 119.4 . . ?
C11 C10 C9 120.1(6) . . ?
C11 C10 H10 119.9 . . ?
C9 C10 H10 119.9 . . ?
C10 C11 C8 119.5(6) . . ?
C10 C11 C12 121.2(6) . . ?
C8 C11 C12 119.2(6) . . ?
N13 C12 C11 114.3(5) . . ?
N13 C12 H12A 108.7 . . ?
C11 C12 H12A 108.7 . . ?
N13 C12 H12B 108.7 . . ?
C11 C12 H12B 108.7 . . ?
H12A C12 H12B 107.6 . . ?
C12 N13 C14 112.4(5) . . ?
C12 N13 Cu2 123.0(4) . . ?
C14 N13 Cu2 109.5(4) . . ?
C12 N13 H13 112(4) . . ?
C14 N13 H13 110(4) . . ?
Cu2 N13 H13 88(4) . . ?
N13 C14 C15 107.2(5) . . ?
N13 C14 H14A 110.3 . . ?
C15 C14 H14A 110.3 . . ?
N13 C14 H14B 110.3 . . ?
C15 C14 H14B 110.3 . . ?
H14A C14 H14B 108.5 . . ?
N16 C15 C14 107.9(5) . . ?
N16 C15 H15A 110.1 . . ?
C14 C15 H15A 110.1 . . ?
N16 C15 H15B 110.1 . . ?
C14 C15 H15B 110.1 . . ?
H15A C15 H15B 108.4 . . ?
C15 N16 C32 109.9(5) . . ?
C15 N16 C17 112.4(5) . . ?
C32 N16 C17 109.5(5) . . ?
C15 N16 Cu2 105.8(4) . . ?
C32 N16 Cu2 115.7(4) . . ?
C17 N16 Cu2 103.4(4) . . ?
N16 C17 C18 107.8(5) . . ?
N16 C17 H17A 110.1 . . ?
C18 C17 H17A 110.1 . . ?
N16 C17 H17B 110.1 . . ?
C18 C17 H17B 110.1 . . ?
H17A C17 H17B 108.5 . . ?
N19 C18 C17 108.9(5) . . ?
N19 C18 H18A 109.9 . . ?
C17 C18 H18A 109.9 . . ?
N19 C18 H18B 109.9 . . ?
C17 C18 H18B 109.9 . . ?
H18A C18 H18B 108.3 . . ?
C20 N19 C18 110.8(5) . . ?
C20 N19 Cu2 122.6(4) . . ?
C18 N19 Cu2 110.3(4) . . ?
C20 N19 H19 109(4) . . ?
C18 N19 H19 100(4) . . ?
Cu2 N19 H19 101(4) . . ?
C21 C20 N19 115.8(5) . . ?
C21 C20 H20A 108.3 . . ?
N19 C20 H20A 108.3 . . ?
C21 C20 H20B 108.3 . . ?
N19 C20 H20B 108.3 . . ?
H20A C20 H20B 107.4 . . ?
C22 C21 C24 117.9(6) . . ?
C22 C21 C20 121.6(6) . . ?
C24 C21 C20 120.4(6) . . ?
C23 C22 C21 120.9(6) . . ?
C23 C22 H22 119.5 . . ?
C21 C22 H22 119.5 . . ?
C22 C23 C26 122.3(6) . . ?
C22 C23 H23 118.9 . . ?
C26 C23 H23 118.9 . . ?
C25 C24 C21 121.0(6) . . ?
C25 C24 H24 119.5 . . ?
C21 C24 H24 119.5 . . ?
C24 C25 C26 120.7(6) . . ?
C24 C25 H25 119.6 . . ?
C26 C25 H25 119.6 . . ?
C23 C26 C25 117.1(6) . . ?
C23 C26 C27 122.3(6) . . ?
C25 C26 C27 120.5(6) . . ?
N28 C27 C26 113.4(5) . . ?
N28 C27 H27A 108.9 . . ?
C26 C27 H27A 108.9 . . ?
N28 C27 H27B 108.9 . . ?
C26 C27 H27B 108.9 . . ?
H27A C27 H27B 107.7 . . ?
C29 N28 C27 110.8(5) . . ?
C29 N28 Cu1 111.1(4) . . ?
C27 N28 Cu1 124.6(4) . . ?
C29 N28 H28 119(4) . . ?
C27 N28 H28 91(4) . . ?
Cu1 N28 H28 99(4) . . ?
N28 C29 C30 107.8(6) . . ?
N28 C29 H29A 110.2 . . ?
C30 C29 H29A 110.2 . . ?
N28 C29 H29B 110.2 . . ?
C30 C29 H29B 110.2 . . ?
H29A C29 H29B 108.5 . . ?
C29 C30 N1 108.6(5) . . ?
C29 C30 H30A 110.0 . . ?
N1 C30 H30A 110.0 . . ?
C29 C30 H30B 110.0 . . ?
N1 C30 H30B 110.0 . . ?
H30A C30 H30B 108.4 . . ?
N1 C31 H31A 109.5 . . ?
N1 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
N1 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N16 C32 H32A 109.5 . . ?
N16 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
N16 C32 H32C 109.4 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?

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
#Br1 Cu1 N1 C2 -121.5(9) . . . . ? 
#Br1 Cu1 N1 C31 -0.1(13) . . . . ? 
#Br1 Cu1 N1 C30 120.6(9) . . . . ? 
#Br2 Cu2 N16 C15 132.6(9) . . . . ? 
#Br2 Cu2 N16 C32 10.7(13) . . . . ? 
#Br2 Cu2 N16 C17 -109.1(10) . . . . ? 
N28 Cu1 N1 C2 143.4(4) . . . . ?
N4 Cu1 N1 C2 -30.3(4) . . . . ?
O1 Cu1 N1 C2 54.1(4) . . . . ?
N28 Cu1 N1 C31 -95.2(5) . . . . ?
N4 Cu1 N1 C31 91.1(5) . . . . ?
O1 Cu1 N1 C31 175.5(5) . . . . ?
N28 Cu1 N1 C30 25.5(4) . . . . ?
N4 Cu1 N1 C30 -148.3(4) . . . . ?
O1 Cu1 N1 C30 -63.9(4) . . . . ?
C31 N1 C2 C3 -70.2(7) . . . . ?
C30 N1 C2 C3 165.6(5) . . . . ?
Cu1 N1 C2 C3 51.2(6) . . . . ?
N1 C2 C3 N4 -48.7(7) . . . . ?
C2 C3 N4 C5 160.3(5) . . . . ?
C2 C3 N4 Cu1 21.8(6) . . . . ?
N1 Cu1 N4 C5 -128.5(5) . . . . ?
N28 Cu1 N4 C5 -155.9(8) . . . . ?
Br1 Cu1 N4 C5 41.5(5) . . . . ?
O1 Cu1 N4 C5 139.9(5) . . . . ?
N1 Cu1 N4 C3 4.2(4) . . . . ?
N28 Cu1 N4 C3 -23.2(12) . . . . ?
Br1 Cu1 N4 C3 174.2(4) . . . . ?
O1 Cu1 N4 C3 -87.4(4) . . . . ?
C3 N4 C5 C6 -70.4(7) . . . . ?
Cu1 N4 C5 C6 62.2(7) . . . . ?
N4 C5 C6 C9 -88.5(8) . . . . ?
N4 C5 C6 C7 92.5(8) . . . . ?
C9 C6 C7 C8 -1.5(10) . . . . ?
C5 C6 C7 C8 177.5(7) . . . . ?
C6 C7 C8 C11 0.3(11) . . . . ?
C7 C6 C9 C10 1.9(10) . . . . ?
C5 C6 C9 C10 -177.1(6) . . . . ?
C6 C9 C10 C11 -1.1(10) . . . . ?
C9 C10 C11 C8 -0.2(10) . . . . ?
C9 C10 C11 C12 175.2(6) . . . . ?
C7 C8 C11 C10 0.6(10) . . . . ?
C7 C8 C11 C12 -174.9(6) . . . . ?
C10 C11 C12 N13 87.6(7) . . . . ?
C8 C11 C12 N13 -96.9(7) . . . . ?
C11 C12 N13 C14 62.3(7) . . . . ?
C11 C12 N13 Cu2 -72.1(6) . . . . ?
N19 Cu2 N13 C12 169.4(9) . . . . ?
N16 Cu2 N13 C12 141.6(5) . . . . ?
Br2 Cu2 N13 C12 -29.6(5) . . . . ?
Br3 Cu2 N13 C12 -121.3(5) . . . . ?
N19 Cu2 N13 C14 33.9(12) . . . . ?
N16 Cu2 N13 C14 6.1(4) . . . . ?
Br2 Cu2 N13 C14 -165.1(4) . . . . ?
Br3 Cu2 N13 C14 103.2(4) . . . . ?
C12 N13 C14 C15 -174.0(5) . . . . ?
Cu2 N13 C14 C15 -33.5(6) . . . . ?
N13 C14 C15 N16 54.3(7) . . . . ?
C14 C15 N16 C32 77.8(6) . . . . ?
C14 C15 N16 C17 -159.9(5) . . . . ?
C14 C15 N16 Cu2 -47.8(6) . . . . ?
N19 Cu2 N16 C15 -151.1(4) . . . . ?
N13 Cu2 N16 C15 22.9(4) . . . . ?
Br3 Cu2 N16 C15 -60.1(4) . . . . ?
N19 Cu2 N16 C32 87.0(5) . . . . ?
N13 Cu2 N16 C32 -99.0(5) . . . . ?
Br3 Cu2 N16 C32 178.0(4) . . . . ?
N19 Cu2 N16 C17 -32.8(4) . . . . ?
N13 Cu2 N16 C17 141.2(4) . . . . ?
Br3 Cu2 N16 C17 58.3(4) . . . . ?
C15 N16 C17 C18 166.4(5) . . . . ?
C32 N16 C17 C18 -71.1(6) . . . . ?
Cu2 N16 C17 C18 52.8(6) . . . . ?
N16 C17 C18 N19 -49.3(7) . . . . ?
C17 C18 N19 C20 159.6(5) . . . . ?
C17 C18 N19 Cu2 20.5(6) . . . . ?
N13 Cu2 N19 C20 -154.1(9) . . . . ?
N16 Cu2 N19 C20 -126.3(5) . . . . ?
Br2 Cu2 N19 C20 44.7(5) . . . . ?
Br3 Cu2 N19 C20 137.4(5) . . . . ?
N13 Cu2 N19 C18 -20.7(13) . . . . ?
N16 Cu2 N19 C18 7.1(4) . . . . ?
Br2 Cu2 N19 C18 178.2(4) . . . . ?
Br3 Cu2 N19 C18 -89.2(4) . . . . ?
C18 N19 C20 C21 -71.2(7) . . . . ?
Cu2 N19 C20 C21 62.1(7) . . . . ?
N19 C20 C21 C22 -57.5(8) . . . . ?
N19 C20 C21 C24 126.6(7) . . . . ?
C24 C21 C22 C23 1.7(9) . . . . ?
C20 C21 C22 C23 -174.2(6) . . . . ?
C21 C22 C23 C26 0.8(10) . . . . ?
C22 C21 C24 C25 -1.8(9) . . . . ?
C20 C21 C24 C25 174.2(6) . . . . ?
C21 C24 C25 C26 -0.6(9) . . . . ?
C22 C23 C26 C25 -3.1(9) . . . . ?
C22 C23 C26 C27 173.2(6) . . . . ?
C24 C25 C26 C23 2.9(9) . . . . ?
C24 C25 C26 C27 -173.4(6) . . . . ?
C23 C26 C27 N28 53.5(8) . . . . ?
C25 C26 C27 N28 -130.3(6) . . . . ?
C26 C27 N28 C29 63.5(7) . . . . ?
C26 C27 N28 Cu1 -73.4(7) . . . . ?
N1 Cu1 N28 C29 1.0(4) . . . . ?
N4 Cu1 N28 C29 28.4(12) . . . . ?
Br1 Cu1 N28 C29 -169.0(4) . . . . ?
O1 Cu1 N28 C29 92.1(4) . . . . ?
N1 Cu1 N28 C27 137.8(5) . . . . ?
N4 Cu1 N28 C27 165.2(8) . . . . ?
Br1 Cu1 N28 C27 -32.2(5) . . . . ?
O1 Cu1 N28 C27 -131.1(5) . . . . ?
C27 N28 C29 C30 -170.5(6) . . . . ?
Cu1 N28 C29 C30 -27.6(6) . . . . ?
N28 C29 C30 N1 50.0(7) . . . . ?
C2 N1 C30 C29 -162.2(5) . . . . ?
C31 N1 C30 C29 73.1(6) . . . . ?
Cu1 N1 C30 C29 -48.2(6) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1 H1A Br3 0.78(3) 2.84(4) 3.440(5) 135(6) 2_465
O1 H1A Br2 0.78(3) 2.90(6) 3.514(5) 137(6) 2_465
O1 H1B Br4 0.78(3) 2.50(3) 3.270(5) 169(7) 2_455
N4 H4 O1 0.98(3) 2.50(6) 3.011(7) 112(5) .
N4 H4 Br3 0.98(3) 2.51(4) 3.422(6) 154(5) 2_465
N13 H13 Br3 0.98(3) 2.58(5) 3.397(6) 141(5) .
N19 H19 Br4 0.98(3) 2.49(5) 3.283(6) 138(5) .
N19 H19 Br3 0.98(3) 3.07(6) 3.632(6) 118(4) .
N28 H28 Br4 0.99(3) 2.39(5) 3.241(6) 143(5) 2_455

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.621
_refine_diff_density_min         -0.740
_refine_diff_density_rms         0.157

#===END 
_database_code_depnum_ccdc_archive 'CCDC 1020837'
