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

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#                                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
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data_sg28

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C25 H26 Br2 N2 Ni'
_chemical_formula_weight         573.01

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'
Ni Ni 0.3393 1.1124 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   15.3126(18)
_cell_length_b                   9.0515(11)
_cell_length_c                   18.877(2)
_cell_angle_alpha                90
_cell_angle_beta                 106.357(5)
_cell_angle_gamma                90
_cell_volume                     2510.5(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.516
_exptl_crystal_F_000             1152
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    3.969
_shelx_estimated_absorpt_T_min   0.437
_shelx_estimated_absorpt_T_max   0.692
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.437
_exptl_absorpt_correction_T_max  0.692
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            47997
_diffrn_reflns_av_unetI/netI     0.0332
_diffrn_reflns_av_R_equivalents  0.0612
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.386
_diffrn_reflns_theta_max         23.560
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.818
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.818
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.818
_reflns_number_total             3725
_reflns_number_gt                2987
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0516P)²+4.9961P]
 where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3725
_refine_ls_number_parameters     297
_refine_ls_number_restraints     480
_refine_ls_R_factor_all          0.0576
_refine_ls_R_factor_gt           0.0404
_refine_ls_wR_factor_ref         0.1077
_refine_ls_wR_factor_gt          0.0996
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_restrained_S_all      1.045
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.48493(3) 0.12234(7) 0.15015(3) 0.04490(19) Uani 1 1 d . U . . .
Br2 Br 0.29482(4) 0.38977(7) 0.22066(4) 0.0682(3) Uani 1 1 d . U . . .
Ni1 Ni 0.36782(4) 0.17623(7) 0.20148(3) 0.02537(18) Uani 1 1 d . U . . .
N1 N 0.2856(2) -0.0008(4) 0.18238(18) 0.0183(8) Uani 1 1 d . U . . .
C1 C 0.3075(3) -0.0941(5) 0.2420(2) 0.0237(10) Uani 1 1 d . U . . .
C2 C 0.3791(3) -0.0388(5) 0.3051(2) 0.0271(11) Uani 1 1 d . U . . .
H2 H 0.3985 -0.0954 0.3492 0.033 Uiso 1 1 calc R U . . .
N2 N 0.4145(3) 0.0847(5) 0.3002(2) 0.0297(9) Uani 1 1 d . U . . .
C4 C 0.4872(4) 0.1499(6) 0.3617(3) 0.0420(14) Uani 1 1 d . U . . .
H4A H 0.4737 0.2558 0.3666 0.050 Uiso 1 1 calc R U . . .
H4B H 0.5460 0.1433 0.3497 0.050 Uiso 1 1 calc R U . . .
C5 C 0.4957(3) 0.0736(6) 0.4340(3) 0.0363(12) Uani 1 1 d . U . . .
C6 C 0.5600(3) -0.0350(6) 0.4597(3) 0.0381(13) Uani 1 1 d . U . . .
H6 H 0.6019 -0.0594 0.4327 0.046 Uiso 1 1 calc R U . . .
C7 C 0.4362(4) 0.1085(6) 0.4751(3) 0.0384(13) Uani 1 1 d . U . . .
H7 H 0.3922 0.1840 0.4582 0.046 Uiso 1 1 calc R U . . .
C8 C 0.2656(3) -0.2262(5) 0.2431(3) 0.0312(11) Uani 1 1 d . U . . .
H8 H 0.2843 -0.2902 0.2845 0.037 Uiso 1 1 calc R U . . .
C9 C 0.1948(3) -0.2647(5) 0.1822(3) 0.0347(12) Uani 1 1 d . U . . .
H9 H 0.1628 -0.3549 0.1815 0.042 Uiso 1 1 calc R U . . .
C10 C 0.1717(3) -0.1710(5) 0.1229(3) 0.0296(11) Uani 1 1 d . U . . .
H10 H 0.1228 -0.1963 0.0812 0.035 Uiso 1 1 calc R U . . .
C11 C 0.2183(3) -0.0402(5) 0.1226(2) 0.0196(9) Uani 1 1 d . U . . .
C12 C 0.1971(3) 0.0571(5) 0.0561(2) 0.0214(10) Uani 1 1 d . U . . .
C13 C 0.2360(3) 0.0225(5) -0.0007(2) 0.0266(10) Uani 1 1 d . U . . .
C14 C 0.2101(3) 0.1052(6) -0.0655(3) 0.0374(12) Uani 1 1 d . U . . .
H14 H 0.2362 0.0828 -0.1044 0.045 Uiso 1 1 calc R U . . .
C15 C 0.1477(4) 0.2186(6) -0.0748(3) 0.0459(14) Uani 1 1 d . U . . .
C18 C 0.1115(4) 0.2503(6) -0.0177(3) 0.0401(13) Uani 1 1 d . U . . .
H18 H 0.0694 0.3295 -0.0235 0.048 Uiso 1 1 calc R U . . .
C19 C 0.1337(3) 0.1716(5) 0.0481(2) 0.0275(11) Uani 1 1 d . U . . .
C20 C 0.0851(3) 0.2031(5) 0.1062(3) 0.0353(12) Uani 1 1 d . U . . .
H20 H 0.1279 0.1787 0.1555 0.042 Uiso 1 1 calc R U . . .
C21 C 0.0018(3) 0.1037(6) 0.0949(3) 0.0437(14) Uani 1 1 d . U . . .
H21A H -0.0418 0.1261 0.0471 0.066 Uiso 1 1 calc R U . . .
H21B H -0.0268 0.1212 0.1345 0.066 Uiso 1 1 calc R U . . .
H21C H 0.0205 0.0001 0.0958 0.066 Uiso 1 1 calc R U . . .
C22 C 0.0570(4) 0.3641(6) 0.1082(4) 0.065(2) Uani 1 1 d . U . . .
H22A H 0.1095 0.4280 0.1106 0.097 Uiso 1 1 calc R U . . .
H22B H 0.0356 0.3810 0.1518 0.097 Uiso 1 1 calc R U . . .
H22C H 0.0081 0.3870 0.0635 0.097 Uiso 1 1 calc R U . . .
C23 C 0.3012(3) -0.1055(6) 0.0045(3) 0.0331(12) Uani 1 1 d . U . . .
H23 H 0.3279 -0.1291 0.0580 0.040 Uiso 1 1 calc R U . . .
C24 C 0.2506(4) -0.2420(6) -0.0329(3) 0.0467(14) Uani 1 1 d . U . . .
H24A H 0.2041 -0.2697 -0.0087 0.070 Uiso 1 1 calc R U . . .
H24B H 0.2937 -0.3237 -0.0289 0.070 Uiso 1 1 calc R U . . .
H24C H 0.2214 -0.2206 -0.0851 0.070 Uiso 1 1 calc R U . . .
C25 C 0.3795(3) -0.0696(8) -0.0276(3) 0.0521(16) Uani 1 1 d . U . . .
H25A H 0.3561 -0.0584 -0.0812 0.078 Uiso 1 1 calc R U . . .
H25B H 0.4242 -0.1500 -0.0162 0.078 Uiso 1 1 calc R U . . .
H25C H 0.4087 0.0226 -0.0060 0.078 Uiso 1 1 calc R U . . .
C16 C 0.1174(5) 0.3055(8) -0.1452(3) 0.078(2) Uani 1 1 d D U . . .
H16 H 0.1493 0.2498 -0.1763 0.093 Uiso 1 1 calc R U . A 1
C64 C 0.1656(18) 0.451(2) -0.1392(14) 0.044(5) Uani 0.4 1 d D U P B 1
H64A H 0.2313 0.4356 -0.1197 0.066 Uiso 0.4 1 calc R U P B 1
H64B H 0.1446 0.5162 -0.1059 0.066 Uiso 0.4 1 calc R U P B 1
H64C H 0.1523 0.4968 -0.1882 0.066 Uiso 0.4 1 calc R U P B 1
C65 C 0.0276(9) 0.2986(17) -0.1904(8) 0.037(4) Uani 0.4 1 d D U P B 1
H65A H -0.0130 0.3458 -0.1652 0.055 Uiso 0.4 1 calc R U P B 1
H65B H 0.0098 0.1951 -0.2006 0.055 Uiso 0.4 1 calc R U P B 1
H65C H 0.0232 0.3502 -0.2369 0.055 Uiso 0.4 1 calc R U P B 1
C66 C 0.0531(7) 0.2185(15) -0.2031(6) 0.060(4) Uani 0.6 1 d D U P B 2
H66A H 0.0303 0.2796 -0.2473 0.090 Uiso 0.6 1 calc R U P B 2
H66B H 0.0019 0.1865 -0.1852 0.090 Uiso 0.6 1 calc R U P B 2
H66C H 0.0843 0.1316 -0.2153 0.090 Uiso 0.6 1 calc R U P B 2
C67 C 0.1804(14) 0.4082(19) -0.1607(11) 0.064(5) Uani 0.6 1 d D U P B 2
H67A H 0.1485 0.4728 -0.2015 0.096 Uiso 0.6 1 calc R U P B 2
H67B H 0.2285 0.3542 -0.1747 0.096 Uiso 0.6 1 calc R U P B 2
H67C H 0.2074 0.4680 -0.1167 0.096 Uiso 0.6 1 calc R U P B 2


_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 Ni1 2.3177(8) . ?
Br2 Ni1 2.3118(9) . ?
Ni1 N2 1.980(4) . ?
Ni1 N1 2.007(3) . ?
N1 C11 1.345(5) . ?
N1 C1 1.371(6) . ?
C1 C8 1.360(7) . ?
C1 C2 1.461(6) . ?
C2 N2 1.258(6) . ?
C2 H2 0.9500 . ?
N2 C4 1.485(6) . ?
C4 C5 1.502(7) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.380(7) . ?
C5 C7 1.389(8) . ?
C6 C7 1.386(7) 3_656 ?
C6 H6 0.9500 . ?
C7 C6 1.386(7) 3_656 ?
C7 H7 0.9500 . ?
C8 C9 1.384(7) . ?
C8 H8 0.9500 . ?
C9 C10 1.368(7) . ?
C9 H9 0.9500 . ?
C10 C11 1.382(7) . ?
C10 H10 0.9500 . ?
C11 C12 1.493(6) . ?
C12 C19 1.399(6) . ?
C12 C13 1.403(6) . ?
C13 C14 1.393(7) . ?
C13 C23 1.514(7) . ?
C14 C15 1.380(8) . ?
C14 H14 0.9500 . ?
C15 C18 1.375(8) . ?
C15 C16 1.499(7) . ?
C18 C19 1.388(7) . ?
C18 H18 0.9500 . ?
C19 C20 1.517(7) . ?
C20 C22 1.523(7) . ?
C20 C21 1.525(7) . ?
C20 H20 1.0000 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C25 1.523(7) . ?
C23 C24 1.523(7) . ?
C23 H23 1.0000 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C16 C65 1.402(13) . ?
C16 C67 1.428(14) . ?
C16 C66 1.477(12) . ?
C16 C64 1.499(16) . ?
C16 H16 1.0000 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 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
N2 Ni1 N1 82.93(15) . . ?
N2 Ni1 Br2 105.35(12) . . ?
N1 Ni1 Br2 112.92(10) . . ?
N2 Ni1 Br1 100.88(12) . . ?
N1 Ni1 Br1 106.07(10) . . ?
Br2 Ni1 Br1 134.96(4) . . ?
C11 N1 C1 118.5(4) . . ?
C11 N1 Ni1 131.1(3) . . ?
C1 N1 Ni1 110.4(3) . . ?
C8 C1 N1 123.1(4) . . ?
C8 C1 C2 122.5(4) . . ?
N1 C1 C2 114.4(4) . . ?
N2 C2 C1 119.0(4) . . ?
N2 C2 H2 120.5 . . ?
C1 C2 H2 120.5 . . ?
C2 N2 C4 122.6(4) . . ?
C2 N2 Ni1 113.1(3) . . ?
C4 N2 Ni1 124.2(3) . . ?
N2 C4 C5 112.4(4) . . ?
N2 C4 H4A 109.1 . . ?
C5 C4 H4A 109.1 . . ?
N2 C4 H4B 109.1 . . ?
C5 C4 H4B 109.1 . . ?
H4A C4 H4B 107.8 . . ?
C6 C5 C7 118.7(5) . . ?
C6 C5 C4 121.2(5) . . ?
C7 C5 C4 120.0(5) . . ?
C5 C6 C7 120.1(5) . 3_656 ?
C5 C6 H6 119.9 . . ?
C7 C6 H6 119.9 3_656 . ?
C6 C7 C5 121.1(5) 3_656 . ?
C6 C7 H7 119.4 3_656 . ?
C5 C7 H7 119.4 . . ?
C1 C8 C9 118.2(4) . . ?
C1 C8 H8 120.9 . . ?
C9 C8 H8 120.9 . . ?
C10 C9 C8 118.9(5) . . ?
C10 C9 H9 120.5 . . ?
C8 C9 H9 120.5 . . ?
C9 C10 C11 121.3(4) . . ?
C9 C10 H10 119.3 . . ?
C11 C10 H10 119.3 . . ?
N1 C11 C10 119.9(4) . . ?
N1 C11 C12 118.9(4) . . ?
C10 C11 C12 121.2(4) . . ?
C19 C12 C13 120.9(4) . . ?
C19 C12 C11 120.5(4) . . ?
C13 C12 C11 118.3(4) . . ?
C14 C13 C12 118.4(5) . . ?
C14 C13 C23 119.2(4) . . ?
C12 C13 C23 122.4(4) . . ?
C15 C14 C13 121.8(5) . . ?
C15 C14 H14 119.1 . . ?
C13 C14 H14 119.1 . . ?
C18 C15 C14 118.3(5) . . ?
C18 C15 C16 119.5(6) . . ?
C14 C15 C16 122.2(6) . . ?
C15 C18 C19 122.9(5) . . ?
C15 C18 H18 118.5 . . ?
C19 C18 H18 118.5 . . ?
C18 C19 C12 117.7(5) . . ?
C18 C19 C20 120.3(4) . . ?
C12 C19 C20 121.9(4) . . ?
C19 C20 C22 113.4(5) . . ?
C19 C20 C21 110.4(4) . . ?
C22 C20 C21 109.7(4) . . ?
C19 C20 H20 107.7 . . ?
C22 C20 H20 107.7 . . ?
C21 C20 H20 107.7 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C13 C23 C25 112.9(4) . . ?
C13 C23 C24 110.5(4) . . ?
C25 C23 C24 110.1(4) . . ?
C13 C23 H23 107.7 . . ?
C25 C23 H23 107.7 . . ?
C24 C23 H23 107.7 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C67 C16 C66 122.9(10) . . ?
C65 C16 C64 117.5(14) . . ?
C65 C16 C15 121.5(9) . . ?
C67 C16 C15 117.7(10) . . ?
C66 C16 C15 110.6(6) . . ?
C64 C16 C15 111.8(12) . . ?
C65 C16 H16 100.2 . . ?
C64 C16 H16 100.2 . . ?
C15 C16 H16 100.2 . . ?
C16 C64 H64A 109.5 . . ?
C16 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C16 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C16 C65 H65A 109.5 . . ?
C16 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C16 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C16 C66 H66A 109.5 . . ?
C16 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C16 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C16 C67 H67A 109.5 . . ?
C16 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C16 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 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
C11 N1 C1 C8 1.4(6) . . . . ?
Ni1 N1 C1 C8 -177.0(4) . . . . ?
C11 N1 C1 C2 -177.7(4) . . . . ?
Ni1 N1 C1 C2 3.9(5) . . . . ?
C8 C1 C2 N2 -179.7(5) . . . . ?
N1 C1 C2 N2 -0.6(6) . . . . ?
C1 C2 N2 C4 179.6(5) . . . . ?
C1 C2 N2 Ni1 -3.2(6) . . . . ?
C2 N2 C4 C5 -14.7(7) . . . . ?
Ni1 N2 C4 C5 168.4(4) . . . . ?
N2 C4 C5 C6 97.1(6) . . . . ?
N2 C4 C5 C7 -80.7(6) . . . . ?
C7 C5 C6 C7 0.9(8) . . . 3_656 ?
C4 C5 C6 C7 -177.0(4) . . . 3_656 ?
C6 C5 C7 C6 -0.9(8) . . . 3_656 ?
C4 C5 C7 C6 177.0(4) . . . 3_656 ?
N1 C1 C8 C9 -2.9(7) . . . . ?
C2 C1 C8 C9 176.2(5) . . . . ?
C1 C8 C9 C10 1.8(7) . . . . ?
C8 C9 C10 C11 0.7(8) . . . . ?
C1 N1 C11 C10 1.2(6) . . . . ?
Ni1 N1 C11 C10 179.2(3) . . . . ?
C1 N1 C11 C12 -177.0(4) . . . . ?
Ni1 N1 C11 C12 0.9(6) . . . . ?
C9 C10 C11 N1 -2.3(7) . . . . ?
C9 C10 C11 C12 175.9(5) . . . . ?
N1 C11 C12 C19 -89.5(5) . . . . ?
C10 C11 C12 C19 92.3(5) . . . . ?
N1 C11 C12 C13 96.1(5) . . . . ?
C10 C11 C12 C13 -82.2(5) . . . . ?
C19 C12 C13 C14 0.1(6) . . . . ?
C11 C12 C13 C14 174.4(4) . . . . ?
C19 C12 C13 C23 -176.9(4) . . . . ?
C11 C12 C13 C23 -2.5(6) . . . . ?
C12 C13 C14 C15 -0.1(7) . . . . ?
C23 C13 C14 C15 176.9(5) . . . . ?
C13 C14 C15 C18 0.6(8) . . . . ?
C13 C14 C15 C16 -178.2(5) . . . . ?
C14 C15 C18 C19 -1.2(8) . . . . ?
C16 C15 C18 C19 177.7(5) . . . . ?
C15 C18 C19 C12 1.1(7) . . . . ?
C15 C18 C19 C20 -174.5(5) . . . . ?
C13 C12 C19 C18 -0.6(6) . . . . ?
C11 C12 C19 C18 -174.8(4) . . . . ?
C13 C12 C19 C20 175.0(4) . . . . ?
C11 C12 C19 C20 0.8(6) . . . . ?
C18 C19 C20 C22 -32.4(6) . . . . ?
C12 C19 C20 C22 152.1(4) . . . . ?
C18 C19 C20 C21 91.2(5) . . . . ?
C12 C19 C20 C21 -84.3(5) . . . . ?
C14 C13 C23 C25 42.5(6) . . . . ?
C12 C13 C23 C25 -140.6(4) . . . . ?
C14 C13 C23 C24 -81.3(6) . . . . ?
C12 C13 C23 C24 95.6(5) . . . . ?
C18 C15 C16 C65 -65.0(11) . . . . ?
C14 C15 C16 C65 113.9(10) . . . . ?
C18 C15 C16 C67 108.3(11) . . . . ?
C14 C15 C16 C67 -72.9(11) . . . . ?
C18 C15 C16 C66 -103.2(9) . . . . ?
C14 C15 C16 C66 75.6(9) . . . . ?
C18 C15 C16 C64 81.0(12) . . . . ?
C14 C15 C16 C64 -100.2(12) . . . . ?

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
C2 H2 Br1 0.95 3.11 3.669(5) 118.9 2_645
C2 H2 Br1 0.95 3.11 3.669(5) 118.9 2_645
C2 H2 Br1 0.95 3.11 3.669(5) 118.9 2_645

_refine_diff_density_max         0.939
_refine_diff_density_min         -0.896
_refine_diff_density_rms         0.101

_shelxl_version_number           2013-2

_database_code_depnum_ccdc_archive 'CCDC 987904'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  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.
#
#  This CIF is provided on the understanding that it is used for bona
#  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
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_sg141_0m

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C29 H35 Br2 Cu N5'
_chemical_formula_weight         676.98

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.1051(5)
_cell_length_b                   9.2898(5)
_cell_length_c                   18.9737(10)
_cell_angle_alpha                98.136(3)
_cell_angle_beta                 99.496(3)
_cell_angle_gamma                103.440(3)
_cell_volume                     1512.24(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.487
_exptl_crystal_F_000             686
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    3.390
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            43233
_diffrn_reflns_av_unetI/netI     0.0320
_diffrn_reflns_av_R_equivalents  0.0362
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.216
_diffrn_reflns_theta_max         27.575
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             6906
_reflns_number_gt                5715
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0333P)²+2.8585P]
 where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6906
_refine_ls_number_parameters     361
_refine_ls_number_restraints     333
_refine_ls_R_factor_all          0.0615
_refine_ls_R_factor_gt           0.0483
_refine_ls_wR_factor_ref         0.1140
_refine_ls_wR_factor_gt          0.1090
_refine_ls_goodness_of_fit_ref   1.371
_refine_ls_restrained_S_all      1.342
_refine_ls_shift/su_max          0.001
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.84996(4) 0.81212(4) 0.37365(2) 0.02366(11) Uani 1 1 d . U . . .
Br2 Br 1.12165(5) 0.62964(6) 0.20304(2) 0.04514(16) Uani 1 1 d . U . . .
Cu1 Cu 0.96369(5) 0.65605(5) 0.29274(2) 0.01521(11) Uani 1 1 d . U . . .
N1 N 1.1533(3) 0.7296(3) 0.36861(15) 0.0139(6) Uani 1 1 d . U . . .
N2 N 0.9511(3) 0.4596(3) 0.34870(15) 0.0117(5) Uani 1 1 d . U . . .
C18 C 0.3157(8) 0.1397(8) 0.0974(4) 0.0728(19) Uiso 1 1 d . U . . .
H18 H 0.2408 0.1974 0.1103 0.087 Uiso 1 1 calc R U . . .
N3 N 0.7738(4) 0.6026(4) 0.21875(19) 0.0322(8) Uani 1 1 d . U . . .
C6 C 1.1807(4) 0.6451(4) 0.41342(18) 0.0143(7) Uani 1 1 d . U . . .
H6 H 1.2683 0.6788 0.4523 0.017 Uiso 1 1 calc R U . . .
C5 C 1.0753(4) 0.4942(4) 0.40457(18) 0.0125(6) Uani 1 1 d . U . . .
C1 C 0.8508(4) 0.3242(4) 0.33770(18) 0.0128(6) Uani 1 1 d . U . . .
C2 C 0.8725(4) 0.2192(4) 0.38246(19) 0.0172(7) Uani 1 1 d . U . . .
H2 H 0.8000 0.1235 0.3737 0.021 Uiso 1 1 calc R U . . .
C3 C 0.9989(4) 0.2552(4) 0.43906(19) 0.0176(7) Uani 1 1 d . U . . .
H3 H 1.0147 0.1850 0.4695 0.021 Uiso 1 1 calc R U . . .
C4 C 1.1031(4) 0.3967(4) 0.45077(19) 0.0159(7) Uani 1 1 d . U . . .
H4 H 1.1909 0.4253 0.4895 0.019 Uiso 1 1 calc R U . . .
C7 C 0.7150(4) 0.2826(4) 0.27554(18) 0.0144(7) Uani 1 1 d . U . . .
C8 C 0.7252(4) 0.2007(5) 0.2095(2) 0.0234(8) Uani 1 1 d . U . . .
C9 C 0.5948(5) 0.1530(6) 0.1542(2) 0.0435(13) Uani 1 1 d . U . . .
H9 H 0.6010 0.0973 0.1093 0.052 Uiso 1 1 calc R U . . .
C10 C 0.4562(5) 0.1833(7) 0.1619(3) 0.0495(15) Uani 1 1 d . U . . .
C19 C 0.2452(11) -0.0184(10) 0.0944(5) 0.104(3) Uiso 1 1 d . U . . .
H19A H 0.1479 -0.0505 0.0584 0.156 Uiso 1 1 calc R U . . .
H19B H 0.2248 -0.0337 0.1423 0.156 Uiso 1 1 calc R U . . .
H19C H 0.3152 -0.0781 0.0805 0.156 Uiso 1 1 calc R U . . .
C20 C 0.3495(9) 0.1700(9) 0.0254(4) 0.084(2) Uiso 1 1 d . U . . .
H20A H 0.4089 0.1023 0.0077 0.127 Uiso 1 1 calc R U . . .
H20B H 0.4094 0.2748 0.0312 0.127 Uiso 1 1 calc R U . . .
H20C H 0.2523 0.1528 -0.0096 0.127 Uiso 1 1 calc R U . . .
C11 C 0.4495(4) 0.2658(5) 0.2278(2) 0.0293(10) Uani 1 1 d . U . . .
H11 H 0.3550 0.2877 0.2339 0.035 Uiso 1 1 calc R U . . .
C12 C 0.5760(4) 0.3170(4) 0.28481(19) 0.0156(7) Uani 1 1 d . U . . .
C13 C 0.5639(4) 0.4081(4) 0.35594(19) 0.0156(7) Uani 1 1 d . U . . .
H13 H 0.6708 0.4659 0.3817 0.019 Uiso 1 1 calc R U . . .
C14 C 0.4972(5) 0.3045(5) 0.4054(2) 0.0264(8) Uani 1 1 d . U . . .
H14A H 0.3926 0.2452 0.3813 0.040 Uiso 1 1 calc R U . . .
H14B H 0.4937 0.3655 0.4514 0.040 Uiso 1 1 calc R U . . .
H14C H 0.5626 0.2364 0.4152 0.040 Uiso 1 1 calc R U . . .
C15 C 0.8749(4) 0.1651(5) 0.1965(2) 0.0299(10) Uani 1 1 d . U . . .
H15 H 0.9596 0.2250 0.2380 0.036 Uiso 1 1 calc R U . . .
C16 C 0.8649(6) -0.0020(6) 0.1955(3) 0.0469(13) Uani 1 1 d . U . . .
H16A H 0.8419 -0.0281 0.2414 0.070 Uiso 1 1 calc R U . . .
H16B H 0.9636 -0.0217 0.1892 0.070 Uiso 1 1 calc R U . . .
H16C H 0.7829 -0.0632 0.1550 0.070 Uiso 1 1 calc R U . . .
C17 C 0.9147(5) 0.2123(6) 0.1265(2) 0.0369(10) Uani 1 1 d . U . . .
H17A H 0.8363 0.1509 0.0846 0.055 Uiso 1 1 calc R U . . .
H17B H 1.0159 0.1975 0.1217 0.055 Uiso 1 1 calc R U . . .
H17C H 0.9173 0.3188 0.1282 0.055 Uiso 1 1 calc R U . . .
C21 C 1.2527(4) 0.8815(4) 0.3725(2) 0.0193(7) Uani 1 1 d . U . . .
H21A H 1.1868 0.9525 0.3704 0.023 Uiso 1 1 calc R U . . .
H21B H 1.2990 0.8806 0.3288 0.023 Uiso 1 1 calc R U . . .
C22 C 1.3811(4) 0.9415(4) 0.43866(19) 0.0150(7) Uani 1 1 d . U . . .
C24 C 1.4723(4) 1.0752(4) 0.56297(19) 0.0158(7) Uani 1 1 d . U . . .
H24 H 1.4526 1.1269 0.6059 0.019 Uiso 1 1 calc R U . . .
C23 C 1.3533(4) 1.0164(4) 0.5018(2) 0.0165(7) Uani 1 1 d . U . . .
H23 H 1.2528 1.0277 0.5034 0.020 Uiso 1 1 calc R U . . .
C25 C 0.6570(6) 0.6036(6) 0.1843(3) 0.0171(10) Uani 0.7 1 d . U P A 1
C26 C 0.5126(7) 0.6013(8) 0.1377(3) 0.0321(14) Uani 0.7 1 d . U P A 1
H26A H 0.5081 0.7048 0.1350 0.048 Uiso 0.7 1 calc R U P A 1
H26B H 0.4261 0.5515 0.1579 0.048 Uiso 0.7 1 calc R U P A 1
H26C H 0.5060 0.5459 0.0888 0.048 Uiso 0.7 1 calc R U P A 1
C28 C 1.0000 0.5000 0.0000 0.116(3) Uani 1.4 2 d S U P B 1
N4 N 0.7192(13) 0.4835(15) 0.0192(6) 0.109(4) Uani 0.7 1 d . U P B 1
C30 C 0.8468(15) 0.4943(16) 0.0126(6) 0.094(4) Uani 0.7 1 d . U P B 1
C50 C 0.7173(19) 0.531(2) 0.1527(9) 0.045(4) Uani 0.3 1 d . U P A 2
C51 C 0.621(2) 0.463(2) 0.0798(10) 0.057(5) Uani 0.3 1 d . U P A 2
H51A H 0.5120 0.4436 0.0823 0.086 Uiso 0.3 1 calc R U P A 2
H51B H 0.6441 0.3673 0.0625 0.086 Uiso 0.3 1 calc R U P A 2
H51C H 0.6441 0.5316 0.0461 0.086 Uiso 0.3 1 calc R U P A 2
C54 C 0.5067(19) 0.8539(19) 0.2224(9) 0.043(4) Uani 0.3 1 d . U P C 2
H54A H 0.6045 0.8454 0.2498 0.064 Uiso 0.3 1 calc R U P C 2
H54B H 0.4209 0.7970 0.2408 0.064 Uiso 0.3 1 calc R U P C 2
H54C H 0.5055 0.9601 0.2284 0.064 Uiso 0.3 1 calc R U P C 2
C53 C 0.491(2) 0.793(2) 0.1459(10) 0.050(4) Uani 0.3 1 d . U P C 2
N5 N 0.482(2) 0.745(3) 0.0837(10) 0.079(6) Uani 0.3 1 d . U P C 2
C27 C 0.4690(4) 0.5218(4) 0.3450(2) 0.0224(8) Uani 1 1 d . U . . .
H27A H 0.5095 0.5854 0.3119 0.034 Uiso 1 1 calc R U . . .
H27B H 0.4755 0.5849 0.3920 0.034 Uiso 1 1 calc R U . . .
H27C H 0.3610 0.4679 0.3241 0.034 Uiso 1 1 calc R U . . .


_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 Cu1 2.4746(6) . ?
Br2 Cu1 2.4247(6) . ?
Cu1 N3 1.952(3) . ?
Cu1 N1 1.968(3) . ?
Cu1 N2 2.227(3) . ?
N1 C6 1.269(5) . ?
N1 C21 1.473(4) . ?
N2 C1 1.338(4) . ?
N2 C5 1.358(4) . ?
C18 C19 1.449(11) . ?
C18 C20 1.499(10) . ?
C18 C10 1.549(8) . ?
C18 H18 1.0000 . ?
N3 C25 1.156(6) . ?
N3 C50 1.293(17) . ?
C6 C5 1.473(5) . ?
C6 H6 0.9500 . ?
C5 C4 1.382(5) . ?
C1 C2 1.407(5) . ?
C1 C7 1.496(4) . ?
C2 C3 1.379(5) . ?
C2 H2 0.9500 . ?
C3 C4 1.394(5) . ?
C3 H3 0.9500 . ?
C4 H4 0.9500 . ?
C7 C8 1.399(5) . ?
C7 C12 1.407(5) . ?
C8 C9 1.385(5) . ?
C8 C15 1.525(5) . ?
C9 C10 1.382(6) . ?
C9 H9 0.9500 . ?
C10 C11 1.389(6) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C11 C12 1.382(5) . ?
C11 H11 0.9500 . ?
C12 C13 1.523(5) . ?
C13 C27 1.527(5) . ?
C13 C14 1.533(5) . ?
C13 H13 1.0000 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C17 1.530(6) . ?
C15 C16 1.531(7) . ?
C15 H15 1.0000 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C21 C22 1.506(5) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C24 1.384(5) 2_876 ?
C22 C23 1.390(5) . ?
C24 C22 1.384(5) 2_876 ?
C24 C23 1.396(5) . ?
C24 H24 0.9500 . ?
C23 H23 0.9500 . ?
C25 C26 1.452(7) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C28 C30 1.443(14) . ?
C28 C30 1.443(14) 2_765 ?
N4 C30 1.172(15) . ?
C50 C51 1.48(2) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C54 C53 1.45(2) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C53 N5 1.18(2) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 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
N3 Cu1 N1 174.59(14) . . ?
N3 Cu1 N2 105.28(12) . . ?
N1 Cu1 N2 79.10(11) . . ?
N3 Cu1 Br2 92.77(12) . . ?
N1 Cu1 Br2 88.88(8) . . ?
N2 Cu1 Br2 107.32(7) . . ?
N3 Cu1 Br1 90.32(12) . . ?
N1 Cu1 Br1 85.77(8) . . ?
N2 Cu1 Br1 99.49(7) . . ?
Br2 Cu1 Br1 151.12(3) . . ?
C6 N1 C21 123.3(3) . . ?
C6 N1 Cu1 117.9(2) . . ?
C21 N1 Cu1 118.7(2) . . ?
C1 N2 C5 118.3(3) . . ?
C1 N2 Cu1 133.4(2) . . ?
C5 N2 Cu1 108.2(2) . . ?
C19 C18 C20 111.9(7) . . ?
C19 C18 C10 105.2(6) . . ?
C20 C18 C10 116.1(6) . . ?
C19 C18 H18 107.8 . . ?
C20 C18 H18 107.8 . . ?
C10 C18 H18 107.8 . . ?
C25 N3 Cu1 162.9(4) . . ?
C50 N3 Cu1 140.8(9) . . ?
N1 C6 C5 119.3(3) . . ?
N1 C6 H6 120.3 . . ?
C5 C6 H6 120.3 . . ?
N2 C5 C4 123.3(3) . . ?
N2 C5 C6 115.3(3) . . ?
C4 C5 C6 121.3(3) . . ?
N2 C1 C2 121.3(3) . . ?
N2 C1 C7 119.2(3) . . ?
C2 C1 C7 119.5(3) . . ?
C3 C2 C1 120.0(3) . . ?
C3 C2 H2 120.0 . . ?
C1 C2 H2 120.0 . . ?
C2 C3 C4 118.7(3) . . ?
C2 C3 H3 120.6 . . ?
C4 C3 H3 120.6 . . ?
C5 C4 C3 118.3(3) . . ?
C5 C4 H4 120.8 . . ?
C3 C4 H4 120.8 . . ?
C8 C7 C12 120.5(3) . . ?
C8 C7 C1 119.0(3) . . ?
C12 C7 C1 120.4(3) . . ?
C9 C8 C7 118.3(3) . . ?
C9 C8 C15 119.5(3) . . ?
C7 C8 C15 122.1(3) . . ?
C10 C9 C8 122.5(4) . . ?
C10 C9 H9 118.7 . . ?
C8 C9 H9 118.7 . . ?
C9 C10 C11 118.0(4) . . ?
C9 C10 C18 121.5(4) . . ?
C11 C10 C18 120.3(4) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C12 C11 C10 122.1(4) . . ?
C12 C11 H11 119.0 . . ?
C10 C11 H11 119.0 . . ?
C11 C12 C7 118.5(3) . . ?
C11 C12 C13 120.3(3) . . ?
C7 C12 C13 121.1(3) . . ?
C12 C13 C27 113.2(3) . . ?
C12 C13 C14 111.0(3) . . ?
C27 C13 C14 109.6(3) . . ?
C12 C13 H13 107.6 . . ?
C27 C13 H13 107.6 . . ?
C14 C13 H13 107.6 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C8 C15 C17 110.9(3) . . ?
C8 C15 C16 110.7(4) . . ?
C17 C15 C16 111.4(4) . . ?
C8 C15 H15 107.9 . . ?
C17 C15 H15 107.9 . . ?
C16 C15 H15 107.9 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N1 C21 C22 116.1(3) . . ?
N1 C21 H21A 108.3 . . ?
C22 C21 H21A 108.2 . . ?
N1 C21 H21B 108.2 . . ?
C22 C21 H21B 108.3 . . ?
H21A C21 H21B 107.4 . . ?
C24 C22 C23 119.4(3) 2_876 . ?
C24 C22 C21 120.7(3) 2_876 . ?
C23 C22 C21 119.9(3) . . ?
C22 C24 C23 120.3(3) 2_876 . ?
C22 C24 H24 119.9 2_876 . ?
C23 C24 H24 119.9 . . ?
C22 C23 C24 120.4(3) . . ?
C22 C23 H23 119.8 . . ?
C24 C23 H23 119.8 . . ?
N3 C25 C26 177.1(6) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C30 C28 C30 180.0 . 2_765 ?
N4 C30 C28 176.1(13) . . ?
N3 C50 C51 166.5(19) . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
N5 C53 C54 178(2) . . ?
C13 C27 H27A 109.5 . . ?
C13 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C13 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 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
C21 N1 C6 C5 -179.3(3) . . . . ?
Cu1 N1 C6 C5 3.2(4) . . . . ?
C1 N2 C5 C4 -0.2(5) . . . . ?
Cu1 N2 C5 C4 179.9(3) . . . . ?
C1 N2 C5 C6 -180.0(3) . . . . ?
Cu1 N2 C5 C6 0.1(3) . . . . ?
N1 C6 C5 N2 -2.1(5) . . . . ?
N1 C6 C5 C4 178.1(3) . . . . ?
C5 N2 C1 C2 -0.2(5) . . . . ?
Cu1 N2 C1 C2 179.7(2) . . . . ?
C5 N2 C1 C7 -178.7(3) . . . . ?
Cu1 N2 C1 C7 1.1(5) . . . . ?
N2 C1 C2 C3 0.2(5) . . . . ?
C7 C1 C2 C3 178.7(3) . . . . ?
C1 C2 C3 C4 0.2(5) . . . . ?
N2 C5 C4 C3 0.5(5) . . . . ?
C6 C5 C4 C3 -179.7(3) . . . . ?
C2 C3 C4 C5 -0.5(5) . . . . ?
N2 C1 C7 C8 95.0(4) . . . . ?
C2 C1 C7 C8 -83.6(4) . . . . ?
N2 C1 C7 C12 -88.9(4) . . . . ?
C2 C1 C7 C12 92.5(4) . . . . ?
C12 C7 C8 C9 -0.9(6) . . . . ?
C1 C7 C8 C9 175.1(4) . . . . ?
C12 C7 C8 C15 178.1(4) . . . . ?
C1 C7 C8 C15 -5.8(6) . . . . ?
C7 C8 C9 C10 0.0(8) . . . . ?
C15 C8 C9 C10 -179.0(5) . . . . ?
C8 C9 C10 C11 0.5(9) . . . . ?
C8 C9 C10 C18 175.1(6) . . . . ?
C19 C18 C10 C9 81.7(8) . . . . ?
C20 C18 C10 C9 -42.7(9) . . . . ?
C19 C18 C10 C11 -103.8(7) . . . . ?
C20 C18 C10 C11 131.9(7) . . . . ?
C9 C10 C11 C12 -0.1(9) . . . . ?
C18 C10 C11 C12 -174.9(5) . . . . ?
C10 C11 C12 C7 -0.7(7) . . . . ?
C10 C11 C12 C13 179.5(5) . . . . ?
C8 C7 C12 C11 1.2(6) . . . . ?
C1 C7 C12 C11 -174.8(3) . . . . ?
C8 C7 C12 C13 -179.0(3) . . . . ?
C1 C7 C12 C13 5.0(5) . . . . ?
C11 C12 C13 C27 -40.1(5) . . . . ?
C7 C12 C13 C27 140.1(3) . . . . ?
C11 C12 C13 C14 83.7(4) . . . . ?
C7 C12 C13 C14 -96.1(4) . . . . ?
C9 C8 C15 C17 51.0(6) . . . . ?
C7 C8 C15 C17 -128.0(4) . . . . ?
C9 C8 C15 C16 -73.3(5) . . . . ?
C7 C8 C15 C16 107.7(4) . . . . ?
C6 N1 C21 C22 -7.2(5) . . . . ?
Cu1 N1 C21 C22 170.2(2) . . . . ?
N1 C21 C22 C24 94.4(4) . . . 2_876 ?
N1 C21 C22 C23 -86.6(4) . . . . ?
C24 C22 C23 C24 0.4(6) 2_876 . . . ?
C21 C22 C23 C24 -178.6(3) . . . . ?
C22 C24 C23 C22 -0.4(6) 2_876 . . . ?
C25 N3 C50 C51 -4(7) . . . . ?
Cu1 N3 C50 C51 -175(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
C54 H54B Br2 0.98 2.73 3.568(16) 144.4 1_455
C54 H54A Br1 0.98 3.07 4.009(16) 161.6 .
C26 H26C N4 0.98 2.58 3.229(11) 123.4 2_665
C26 H26C N4 0.98 2.65 3.384(14) 132.2 .
C21 H21B Br2 0.99 3.02 3.542(4) 113.9 .
C21 H21A Br1 0.99 3.06 3.577(4) 114.2 .
C2 H2 Br1 0.95 3.03 3.718(4) 130.4 1_545

_refine_diff_density_max         3.092
_refine_diff_density_min         -1.180
_refine_diff_density_rms         0.118

_shelxl_version_number           2013-2

_database_code_depnum_ccdc_archive 'CCDC 987905'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  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.
#
#  This CIF is provided on the understanding that it is used for bona
#  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
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_sg70_0m

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C57 H68 Br2 N7 Ni2 O5'
_chemical_formula_weight         1208.42

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'
Ni Ni 0.3393 1.1124 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.7116(15)
_cell_length_b                   15.739(2)
_cell_length_c                   17.852(2)
_cell_angle_alpha                112.722(6)
_cell_angle_beta                 93.496(6)
_cell_angle_gamma                95.234(6)
_cell_volume                     3006.1(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.335
_exptl_crystal_F_000             1250
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    2.005
_shelx_estimated_absorpt_T_min   0.501
_shelx_estimated_absorpt_T_max   0.825
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            82761
_diffrn_reflns_av_unetI/netI     0.0440
_diffrn_reflns_av_R_equivalents  0.0483
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.243
_diffrn_reflns_theta_max         26.858
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_point_group_measured_fraction_full 0.989
_reflns_number_total             12667
_reflns_number_gt                9789
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 This structure contains acetonitrile solvent as well as isopropyl groups on the outer surface. Even though this structure was collected at 100K the thermal parameters for some of these groups were very high. This was attempted to be modeled as disorder but had limited success. The conclusion is that the groups are not well defined and thus some were refined isotropically. The order/disorder of these groups do not alter the conclusions of this paper in any way.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0717P)²+5.6780P]
 where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12667
_refine_ls_number_parameters     705
_refine_ls_number_restraints     1115
_refine_ls_R_factor_all          0.0711
_refine_ls_R_factor_gt           0.0480
_refine_ls_wR_factor_ref         0.1418
_refine_ls_wR_factor_gt          0.1267
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_restrained_S_all      1.019
_refine_ls_shift/su_max          0.028
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br2 Br 0.39944(3) 0.62517(3) 0.28709(2) 0.02329(11) Uani 1 1 d . U . . .
Br1 Br 0.05934(3) 0.15742(3) 0.43893(3) 0.03182(12) Uani 1 1 d . U . . .
Ni1 Ni 0.24935(4) 0.55752(3) 0.34244(3) 0.01630(11) Uani 1 1 d . U . . .
Ni2 Ni 0.22238(4) 0.25879(3) 0.41782(3) 0.02148(12) Uani 1 1 d . U . . .
N5 N 0.1804(4) 0.1877(3) 0.2915(2) 0.0394(9) Uani 1 1 d . U . . .
O1 O 0.3446(2) 0.34775(17) 0.39672(16) 0.0218(5) Uani 1 1 d . U . . .
O3 O 0.3551(2) 0.47298(17) 0.36543(16) 0.0218(5) Uani 1 1 d . U . . .
O2 O 0.1186(2) 0.35572(17) 0.40891(15) 0.0196(5) Uani 1 1 d . U . . .
O4 O 0.1299(2) 0.47481(16) 0.36937(15) 0.0187(5) Uani 1 1 d . U . . .
N3 N 0.2363(3) 0.6753(2) 0.44130(18) 0.0189(6) Uani 1 1 d . U . . .
N1 N 0.2607(3) 0.3174(2) 0.54297(19) 0.0210(6) Uani 1 1 d . U . . .
N2 N 0.3550(3) 0.1769(2) 0.43196(18) 0.0197(6) Uani 1 1 d . U . . .
N4 N 0.1161(2) 0.6083(2) 0.29473(18) 0.0174(6) Uani 1 1 d . U . . .
C47 C 0.1017(8) 0.1869(8) -0.0861(6) 0.189(7) Uani 1 1 d . U . . .
H47A H 0.1336 0.1550 -0.1378 0.283 Uiso 1 1 calc R U . . .
H47B H 0.0418 0.2229 -0.0947 0.283 Uiso 1 1 calc R U . . .
H47C H 0.0681 0.1410 -0.0665 0.283 Uiso 1 1 calc R U . . .
C58 C 0.2911(6) 0.2191(5) -0.0040(5) 0.100(3) Uani 1 1 d . U . . .
H58A H 0.2796 0.2037 0.0434 0.150 Uiso 1 1 calc R U . . .
H58B H 0.3528 0.2709 0.0110 0.150 Uiso 1 1 calc R U . . .
H58C H 0.3124 0.1649 -0.0485 0.150 Uiso 1 1 calc R U . . .
O5 O 0.3206(3) 0.0879(2) 0.6723(2) 0.0509(9) Uani 1 1 d . U . . .
N6 N 0.3290(4) 0.4092(3) 0.8456(3) 0.0512(11) Uani 1 1 d . U . . .
C28 C 0.3034(3) 0.7074(2) 0.5211(2) 0.0224(8) Uani 1 1 d . U . . .
H28A H 0.2798 0.7667 0.5583 0.027 Uiso 1 1 calc R U . . .
H28B H 0.3865 0.7178 0.5154 0.027 Uiso 1 1 calc R U . . .
C26 C 0.2819(3) 0.6345(2) 0.5552(2) 0.0192(7) Uani 1 1 d . U . . .
C25 C 0.1696(3) 0.6083(3) 0.5669(2) 0.0220(8) Uani 1 1 d . U . . .
H25 H 0.1095 0.6434 0.5625 0.026 Uiso 1 1 calc R U . . .
C24 C 0.1461(3) 0.5312(3) 0.5851(2) 0.0213(8) Uani 1 1 d . U . . .
H24 H 0.0695 0.5127 0.5924 0.026 Uiso 1 1 calc R U . . .
C50 C 0.2339(3) 0.4808(2) 0.5927(2) 0.0206(7) Uani 1 1 d . U . . .
C21 C 0.2052(3) 0.3911(3) 0.6021(2) 0.0261(8) Uani 1 1 d . U . . .
H21A H 0.2319 0.3986 0.6583 0.031 Uiso 1 1 calc R U . . .
H21B H 0.1205 0.3736 0.5933 0.031 Uiso 1 1 calc R U . . .
C8 C 0.4058(3) 0.1091(3) 0.3786(2) 0.0244(8) Uani 1 1 d . U . . .
C9 C 0.3692(4) 0.0675(3) 0.2890(2) 0.0311(9) Uani 1 1 d . U . . .
C10 C 0.2880(4) -0.0122(3) 0.2573(2) 0.0283(9) Uani 1 1 d . U . . .
C11 C 0.2683(4) -0.0586(3) 0.1728(3) 0.0363(10) Uani 1 1 d . U . . .
H11 H 0.2132 -0.1124 0.1506 0.044 Uiso 1 1 calc R U . . .
C12 C 0.3262(5) -0.0292(3) 0.1196(3) 0.0479(13) Uani 1 1 d . U . . .
C17 C 0.3095(6) -0.0833(4) 0.0275(3) 0.0673(17) Uani 1 1 d . U . . .
H17 H 0.2323 -0.1194 0.0216 0.081 Uiso 1 1 calc R U . A 1
C18 C 0.3822(6) -0.1603(4) 0.0018(3) 0.0680(17) Uani 1 1 d . U . . .
H18A H 0.3699 -0.1937 -0.0577 0.102 Uiso 1 1 calc R U . . .
H18B H 0.3611 -0.2031 0.0279 0.102 Uiso 1 1 calc R U . . .
H18C H 0.4636 -0.1349 0.0182 0.102 Uiso 1 1 calc R U . . .
C13 C 0.4019(6) 0.0503(4) 0.1526(3) 0.0648(17) Uani 1 1 d . U . . .
H13 H 0.4397 0.0724 0.1169 0.078 Uiso 1 1 calc R U . . .
C14 C 0.4259(5) 0.1002(3) 0.2363(3) 0.0554(15) Uani 1 1 d . U . . .
C54 C 0.5160(8) 0.1858(4) 0.2681(3) 0.093(3) Uani 1 1 d . U . . .
H54 H 0.5120 0.2171 0.3283 0.111 Uiso 1 1 calc R U . . .
C20 C 0.4875(10) 0.2558(5) 0.2305(4) 0.141(4) Uani 1 1 d . U . . .
H20A H 0.5408 0.3132 0.2568 0.211 Uiso 1 1 calc R U . . .
H20B H 0.4082 0.2696 0.2389 0.211 Uiso 1 1 calc R U . . .
H20C H 0.4954 0.2290 0.1718 0.211 Uiso 1 1 calc R U . . .
C55 C 0.6352(8) 0.1585(6) 0.2564(4) 0.128(3) Uani 1 1 d . U . . .
H55A H 0.6516 0.1207 0.2875 0.193 Uiso 1 1 calc R U . . .
H55B H 0.6915 0.2144 0.2757 0.193 Uiso 1 1 calc R U . . .
H55C H 0.6403 0.1224 0.1983 0.193 Uiso 1 1 calc R U . . .
C15 C 0.2265(3) -0.0473(3) 0.3136(3) 0.0296(9) Uani 1 1 d . U . . .
H15 H 0.2354 0.0043 0.3690 0.036 Uiso 1 1 calc R U . . .
C16 C 0.2809(4) -0.1284(3) 0.3215(3) 0.0382(11) Uani 1 1 d . U . . .
H16A H 0.2700 -0.1813 0.2686 0.057 Uiso 1 1 calc R U . . .
H16B H 0.2442 -0.1462 0.3621 0.057 Uiso 1 1 calc R U . . .
H16C H 0.3636 -0.1098 0.3390 0.057 Uiso 1 1 calc R U . . .
C52 C 0.0970(4) -0.0759(3) 0.2865(3) 0.0452(12) Uani 1 1 d . U . . .
H52A H 0.0641 -0.0262 0.2758 0.068 Uiso 1 1 calc R U . . .
H52B H 0.0588 -0.0871 0.3298 0.068 Uiso 1 1 calc R U . . .
H52C H 0.0854 -0.1328 0.2367 0.068 Uiso 1 1 calc R U . . .
C7 C 0.4948(3) 0.0705(3) 0.4047(2) 0.0271(8) Uani 1 1 d . U . . .
H7 H 0.5315 0.0242 0.3658 0.033 Uiso 1 1 calc R U . . .
C6 C 0.5297(3) 0.0997(3) 0.4870(2) 0.0265(8) Uani 1 1 d . U . . .
H6 H 0.5896 0.0732 0.5052 0.032 Uiso 1 1 calc R U . . .
C5 C 0.4758(3) 0.1680(2) 0.5423(2) 0.0225(8) Uani 1 1 d . U . . .
H5 H 0.4969 0.1886 0.5993 0.027 Uiso 1 1 calc R U . . .
C3 C 0.3910(3) 0.2055(2) 0.5129(2) 0.0206(7) Uani 1 1 d . U . . .
C4 C 0.3357(3) 0.2806(3) 0.5698(2) 0.0224(8) Uani 1 1 d . U . . .
H4 H 0.3562 0.3016 0.6269 0.027 Uiso 1 1 calc R U . . .
C2 C 0.3029(3) 0.4113(2) 0.3833(2) 0.0178(7) Uani 1 1 d . U . . .
C1 C 0.1719(3) 0.4142(2) 0.3881(2) 0.0171(7) Uani 1 1 d . U . . .
C23 C 0.3473(3) 0.5114(3) 0.5872(2) 0.0239(8) Uani 1 1 d . U . . .
H23 H 0.4084 0.4800 0.5971 0.029 Uiso 1 1 calc R U . . .
C27 C 0.3705(3) 0.5872(3) 0.5676(2) 0.0220(8) Uani 1 1 d . U . . .
H27 H 0.4476 0.6072 0.5625 0.026 Uiso 1 1 calc R U . . .
C29 C 0.1558(3) 0.7205(2) 0.4319(2) 0.0211(8) Uani 1 1 d . U . . .
H29 H 0.1407 0.7752 0.4754 0.025 Uiso 1 1 calc R U . . .
C30 C 0.0868(3) 0.6861(2) 0.3525(2) 0.0193(7) Uani 1 1 d . U . . .
C33 C -0.0357(3) 0.6170(3) 0.2036(2) 0.0257(8) Uani 1 1 d . U . . .
H33 H -0.0782 0.5913 0.1512 0.031 Uiso 1 1 calc R U . . .
C32 C -0.0653(3) 0.6963(3) 0.2631(3) 0.0278(9) Uani 1 1 d . U . . .
H32 H -0.1276 0.7258 0.2518 0.033 Uiso 1 1 calc R U . . .
C31 C -0.0029(3) 0.7324(3) 0.3393(2) 0.0235(8) Uani 1 1 d . U . . .
H31 H -0.0208 0.7871 0.3813 0.028 Uiso 1 1 calc R U . . .
C34 C 0.0906(3) 0.4897(3) 0.1563(2) 0.0229(8) Uani 1 1 d . U . . .
C35 C 0.1653(3) 0.4985(3) 0.1002(2) 0.0269(8) Uani 1 1 d . U . . .
C36 C 0.1947(4) 0.4180(3) 0.0402(3) 0.0368(10) Uani 1 1 d . U . . .
H36 H 0.2462 0.4232 0.0026 0.044 Uiso 1 1 calc R U . . .
C37 C 0.1507(4) 0.3316(3) 0.0344(3) 0.0403(11) Uani 1 1 d . U . . .
C46 C 0.1868(5) 0.2448(4) -0.0300(4) 0.0660(18) Uani 1 1 d . U . . .
H46 H 0.2207 0.2749 -0.0651 0.079 Uiso 1 1 calc R U . . .
C38 C 0.0748(4) 0.3248(3) 0.0887(3) 0.0322(9) Uani 1 1 d . U . . .
H38 H 0.0433 0.2648 0.0837 0.039 Uiso 1 1 calc R U . . .
C39 C 0.0427(3) 0.4018(3) 0.1504(2) 0.0252(8) Uani 1 1 d . U . . .
C40 C -0.0464(3) 0.3924(3) 0.2063(2) 0.0253(8) Uani 1 1 d . U . . .
H40 H -0.0293 0.4474 0.2594 0.030 Uiso 1 1 calc R U . . .
C41 C -0.1690(4) 0.3930(3) 0.1711(3) 0.0328(9) Uani 1 1 d . U . . .
H41A H -0.1735 0.4508 0.1630 0.049 Uiso 1 1 calc R U . . .
H41B H -0.2239 0.3886 0.2091 0.049 Uiso 1 1 calc R U . . .
H41C H -0.1880 0.3400 0.1186 0.049 Uiso 1 1 calc R U . . .
C42 C -0.0430(4) 0.3056(3) 0.2243(3) 0.0391(11) Uani 1 1 d . U . . .
H42A H -0.0726 0.2507 0.1751 0.059 Uiso 1 1 calc R U . . .
H42B H -0.0908 0.3094 0.2684 0.059 Uiso 1 1 calc R U . . .
H42C H 0.0367 0.3010 0.2410 0.059 Uiso 1 1 calc R U . . .
C43 C 0.2086(4) 0.5931(3) 0.1018(3) 0.0320(9) Uani 1 1 d . U . . .
H43 H 0.2085 0.6398 0.1588 0.038 Uiso 1 1 calc R U . . .
C45 C 0.1265(4) 0.6190(4) 0.0456(3) 0.0471(13) Uani 1 1 d . U . . .
H45A H 0.1242 0.5737 -0.0107 0.071 Uiso 1 1 calc R U . . .
H45B H 0.1541 0.6810 0.0485 0.071 Uiso 1 1 calc R U . . .
H45C H 0.0489 0.6190 0.0633 0.071 Uiso 1 1 calc R U . . .
C44 C 0.3314(4) 0.6004(4) 0.0771(3) 0.0410(11) Uani 1 1 d . U . . .
H44A H 0.3841 0.5825 0.1116 0.062 Uiso 1 1 calc R U . . .
H44B H 0.3560 0.6645 0.0842 0.062 Uiso 1 1 calc R U . . .
H44C H 0.3323 0.5589 0.0198 0.062 Uiso 1 1 calc R U . . .
C80 C 0.4464(6) 0.1592(7) 0.7942(4) 0.105(3) Uani 1 1 d . U . . .
H80A H 0.4471 0.1041 0.8071 0.157 Uiso 1 1 calc R U . . .
H80B H 0.4576 0.2151 0.8450 0.157 Uiso 1 1 calc R U . . .
H80C H 0.5088 0.1615 0.7606 0.157 Uiso 1 1 calc R U . . .
C81 C 0.3409(6) 0.1549(5) 0.7515(4) 0.086(2) Uani 1 1 d . U . . .
H81A H 0.2787 0.1437 0.7830 0.103 Uiso 1 1 calc R U . . .
H81B H 0.3352 0.2163 0.7494 0.103 Uiso 1 1 calc R U . . .
C82 C 0.2151(5) 0.0834(5) 0.6294(4) 0.0689(18) Uani 1 1 d . U . . .
H82A H 0.2102 0.1436 0.6247 0.083 Uiso 1 1 calc R U . . .
H82B H 0.1523 0.0741 0.6613 0.083 Uiso 1 1 calc R U . . .
C83 C 0.1965(5) 0.0098(4) 0.5481(4) 0.0547(14) Uani 1 1 d . U . . .
H83A H 0.2557 0.0202 0.5150 0.082 Uiso 1 1 calc R U . . .
H83B H 0.1201 0.0097 0.5225 0.082 Uiso 1 1 calc R U . . .
H83C H 0.2013 -0.0502 0.5521 0.082 Uiso 1 1 calc R U . . .
C84 C 0.3880(4) 0.4715(4) 0.8482(3) 0.0462(12) Uani 1 1 d . U . . .
C85 C 0.4636(5) 0.5526(4) 0.8520(5) 0.0698(19) Uani 1 1 d . U . . .
H85A H 0.4718 0.5487 0.7965 0.105 Uiso 1 1 calc R U . . .
H85B H 0.5395 0.5543 0.8792 0.105 Uiso 1 1 calc R U . . .
H85C H 0.4301 0.6092 0.8827 0.105 Uiso 1 1 calc R U . . .
C56 C 0.287(3) -0.0398(11) -0.0222(7) 0.108(9) Uani 0.500(19) 1 d . U P B 1
H56A H 0.2607 -0.0859 -0.0774 0.163 Uiso 0.500(19) 1 calc R U P B 1
H56B H 0.3571 -0.0017 -0.0238 0.163 Uiso 0.500(19) 1 calc R U P B 1
H56C H 0.2266 0.0000 -0.0019 0.163 Uiso 0.500(19) 1 calc R U P B 1
C57 C 0.1946(14) -0.1036(19) -0.0090(9) 0.129(12) Uani 0.500(19) 1 d . U P B 2
H57A H 0.1554 -0.0480 0.0128 0.194 Uiso 0.500(19) 1 calc R U P B 2
H57B H 0.1545 -0.1535 0.0031 0.194 Uiso 0.500(19) 1 calc R U P B 2
H57C H 0.1942 -0.1234 -0.0682 0.194 Uiso 0.500(19) 1 calc R U P B 2
C96 C 0.0569(3) 0.5743(2) 0.2205(2) 0.0201(7) Uani 1 1 d . U . . .
C53 C 0.1270(7) 0.1412(5) 0.2284(4) 0.0451(18) Uani 0.7 1 d . U P C 3
C61 C 0.0558(10) 0.0800(8) 0.1496(7) 0.083(3) Uiso 0.7 1 d . U P C 3
C93 C 0.202(3) 0.155(3) 0.134(2) 0.132(12) Uiso 0.3 1 d . U P . .
C92 C 0.201(2) 0.1763(15) 0.2238(13) 0.061(5) Uiso 0.3 1 d . U P C .


_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
Br2 Ni1 2.4255(6) . ?
Br1 Ni2 2.5159(6) . ?
Ni1 O4 2.029(2) . ?
Ni1 N3 2.033(3) . ?
Ni1 O3 2.033(2) . ?
Ni1 N4 2.095(3) . ?
Ni2 N1 2.063(3) . ?
Ni2 O1 2.064(3) . ?
Ni2 O2 2.081(2) . ?
Ni2 N5 2.096(4) . ?
Ni2 N2 2.170(3) . ?
N5 C53 1.179(7) . ?
N5 C92 1.19(2) . ?
O1 C2 1.248(4) . ?
O3 C2 1.253(4) . ?
O2 C1 1.250(4) . ?
O4 C1 1.255(4) . ?
N3 C29 1.272(5) . ?
N3 C28 1.462(5) . ?
N1 C4 1.262(5) . ?
N1 C21 1.469(5) . ?
N2 C8 1.341(5) . ?
N2 C3 1.363(5) . ?
N4 C96 1.340(5) . ?
N4 C30 1.351(5) . ?
C47 C46 1.354(9) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C58 C46 1.428(8) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
O5 C81 1.389(7) . ?
O5 C82 1.395(6) . ?
N6 C84 1.131(7) . ?
C28 C26 1.502(5) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C26 C27 1.385(5) . ?
C26 C25 1.395(5) . ?
C25 C24 1.381(5) . ?
C25 H25 0.9500 . ?
C24 C50 1.385(5) . ?
C24 H24 0.9500 . ?
C50 C23 1.393(5) . ?
C50 C21 1.497(5) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C8 C7 1.395(6) . ?
C8 C9 1.494(5) . ?
C9 C10 1.402(5) . ?
C9 C14 1.406(6) . ?
C10 C11 1.391(6) . ?
C10 C15 1.511(6) . ?
C11 C12 1.391(7) . ?
C11 H11 0.9500 . ?
C12 C13 1.365(7) . ?
C12 C17 1.523(6) . ?
C17 C56 1.341(14) . ?
C17 C57 1.411(15) . ?
C17 C18 1.487(8) . ?
C17 H17 1.0000 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C13 C14 1.389(7) . ?
C13 H13 0.9500 . ?
C14 C54 1.526(7) . ?
C54 C55 1.502(13) . ?
C54 C20 1.545(11) . ?
C54 H54 1.0000 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C15 C16 1.527(6) . ?
C15 C52 1.534(6) . ?
C15 H15 1.0000 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C7 C6 1.381(6) . ?
C7 H7 0.9500 . ?
C6 C5 1.381(6) . ?
C6 H6 0.9500 . ?
C5 C3 1.376(5) . ?
C5 H5 0.9500 . ?
C3 C4 1.463(5) . ?
C4 H4 0.9500 . ?
C2 C1 1.545(5) . ?
C23 C27 1.378(5) . ?
C23 H23 0.9500 . ?
C27 H27 0.9500 . ?
C29 C30 1.464(5) . ?
C29 H29 0.9500 . ?
C30 C31 1.389(5) . ?
C33 C32 1.380(6) . ?
C33 C96 1.402(5) . ?
C33 H33 0.9500 . ?
C32 C31 1.384(6) . ?
C32 H32 0.9500 . ?
C31 H31 0.9500 . ?
C34 C39 1.406(5) . ?
C34 C35 1.407(6) . ?
C34 C96 1.489(5) . ?
C35 C36 1.395(6) . ?
C35 C43 1.517(6) . ?
C36 C37 1.373(7) . ?
C36 H36 0.9500 . ?
C37 C38 1.382(7) . ?
C37 C46 1.522(6) . ?
C46 H46 1.0000 . ?
C38 C39 1.387(6) . ?
C38 H38 0.9500 . ?
C39 C40 1.524(6) . ?
C40 C42 1.522(5) . ?
C40 C41 1.535(6) . ?
C40 H40 1.0000 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 C44 1.537(6) . ?
C43 C45 1.538(6) . ?
C43 H43 1.0000 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C80 C81 1.393(9) . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C82 C83 1.454(8) . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C84 C85 1.462(8) . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C53 C92 1.01(2) . ?
C53 C61 1.506(13) . ?
C93 C92 1.50(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
O4 Ni1 N3 96.05(11) . . ?
O4 Ni1 O3 81.28(10) . . ?
N3 Ni1 O3 113.92(11) . . ?
O4 Ni1 N4 89.35(10) . . ?
N3 Ni1 N4 80.32(12) . . ?
O3 Ni1 N4 163.57(11) . . ?
O4 Ni1 Br2 167.60(7) . . ?
N3 Ni1 Br2 96.25(8) . . ?
O3 Ni1 Br2 92.31(7) . . ?
N4 Ni1 Br2 94.24(8) . . ?
N1 Ni2 O1 94.62(11) . . ?
N1 Ni2 O2 97.26(11) . . ?
O1 Ni2 O2 80.51(9) . . ?
N1 Ni2 N5 174.87(13) . . ?
O1 Ni2 N5 89.59(14) . . ?
O2 Ni2 N5 86.31(12) . . ?
N1 Ni2 N2 79.74(12) . . ?
O1 Ni2 N2 90.23(10) . . ?
O2 Ni2 N2 170.05(10) . . ?
N5 Ni2 N2 97.35(13) . . ?
N1 Ni2 Br1 87.46(8) . . ?
O1 Ni2 Br1 174.65(7) . . ?
O2 Ni2 Br1 94.34(7) . . ?
N5 Ni2 Br1 88.60(12) . . ?
N2 Ni2 Br1 95.00(8) . . ?
C53 N5 C92 50.2(11) . . ?
C53 N5 Ni2 160.3(6) . . ?
C92 N5 Ni2 148.9(12) . . ?
C2 O1 Ni2 113.1(2) . . ?
C2 O3 Ni1 113.3(2) . . ?
C1 O2 Ni2 112.0(2) . . ?
C1 O4 Ni1 113.3(2) . . ?
C29 N3 C28 118.8(3) . . ?
C29 N3 Ni1 114.5(2) . . ?
C28 N3 Ni1 126.5(2) . . ?
C4 N1 C21 118.4(3) . . ?
C4 N1 Ni2 114.4(3) . . ?
C21 N1 Ni2 127.1(2) . . ?
C8 N2 C3 117.9(3) . . ?
C8 N2 Ni2 133.2(2) . . ?
C3 N2 Ni2 108.9(2) . . ?
C96 N4 C30 118.6(3) . . ?
C96 N4 Ni1 130.7(2) . . ?
C30 N4 Ni1 110.7(2) . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C46 C58 H58A 109.5 . . ?
C46 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C46 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C81 O5 C82 116.4(4) . . ?
N3 C28 C26 108.3(3) . . ?
N3 C28 H28A 110.0 . . ?
C26 C28 H28A 110.0 . . ?
N3 C28 H28B 110.0 . . ?
C26 C28 H28B 110.0 . . ?
H28A C28 H28B 108.4 . . ?
C27 C26 C25 119.9(3) . . ?
C27 C26 C28 120.5(3) . . ?
C25 C26 C28 119.3(3) . . ?
C24 C25 C26 119.6(3) . . ?
C24 C25 H25 120.2 . . ?
C26 C25 H25 120.2 . . ?
C25 C24 C50 120.2(3) . . ?
C25 C24 H24 119.9 . . ?
C50 C24 H24 119.9 . . ?
C24 C50 C23 119.9(3) . . ?
C24 C50 C21 119.6(3) . . ?
C23 C50 C21 120.4(3) . . ?
N1 C21 C50 110.2(3) . . ?
N1 C21 H21A 109.6 . . ?
C50 C21 H21A 109.6 . . ?
N1 C21 H21B 109.6 . . ?
C50 C21 H21B 109.6 . . ?
H21A C21 H21B 108.1 . . ?
N2 C8 C7 121.3(3) . . ?
N2 C8 C9 123.1(4) . . ?
C7 C8 C9 115.6(4) . . ?
C10 C9 C14 120.4(4) . . ?
C10 C9 C8 118.6(4) . . ?
C14 C9 C8 120.5(4) . . ?
C11 C10 C9 117.9(4) . . ?
C11 C10 C15 121.4(4) . . ?
C9 C10 C15 120.6(4) . . ?
C12 C11 C10 122.6(4) . . ?
C12 C11 H11 118.7 . . ?
C10 C11 H11 118.7 . . ?
C13 C12 C11 117.8(4) . . ?
C13 C12 C17 119.7(5) . . ?
C11 C12 C17 122.5(5) . . ?
C56 C17 C18 119.6(10) . . ?
C57 C17 C18 116.9(10) . . ?
C56 C17 C12 120.2(7) . . ?
C57 C17 C12 115.8(8) . . ?
C18 C17 C12 111.3(5) . . ?
C56 C17 H17 100.0 . . ?
C18 C17 H17 100.0 . . ?
C12 C17 H17 100.0 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C12 C13 C14 122.8(5) . . ?
C12 C13 H13 118.6 . . ?
C14 C13 H13 118.6 . . ?
C13 C14 C9 118.4(5) . . ?
C13 C14 C54 119.4(5) . . ?
C9 C14 C54 122.2(4) . . ?
C55 C54 C14 110.8(6) . . ?
C55 C54 C20 113.4(7) . . ?
C14 C54 C20 111.1(7) . . ?
C55 C54 H54 107.1 . . ?
C14 C54 H54 107.1 . . ?
C20 C54 H54 107.1 . . ?
C54 C20 H20A 109.5 . . ?
C54 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C54 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C10 C15 C16 111.1(4) . . ?
C10 C15 C52 112.7(4) . . ?
C16 C15 C52 109.8(3) . . ?
C10 C15 H15 107.7 . . ?
C16 C15 H15 107.7 . . ?
C52 C15 H15 107.7 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C52 H52A 109.5 . . ?
C15 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C15 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C6 C7 C8 120.1(4) . . ?
C6 C7 H7 119.9 . . ?
C8 C7 H7 119.9 . . ?
C5 C6 C7 118.8(4) . . ?
C5 C6 H6 120.6 . . ?
C7 C6 H6 120.6 . . ?
C3 C5 C6 118.5(3) . . ?
C3 C5 H5 120.7 . . ?
C6 C5 H5 120.7 . . ?
N2 C3 C5 123.3(3) . . ?
N2 C3 C4 116.9(3) . . ?
C5 C3 C4 119.8(3) . . ?
N1 C4 C3 120.0(3) . . ?
N1 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
O1 C2 O3 127.4(3) . . ?
O1 C2 C1 116.7(3) . . ?
O3 C2 C1 116.0(3) . . ?
O2 C1 O4 126.8(3) . . ?
O2 C1 C2 117.2(3) . . ?
O4 C1 C2 116.0(3) . . ?
C27 C23 C50 119.7(4) . . ?
C27 C23 H23 120.1 . . ?
C50 C23 H23 120.1 . . ?
C23 C27 C26 120.3(3) . . ?
C23 C27 H27 119.9 . . ?
C26 C27 H27 119.9 . . ?
N3 C29 C30 118.4(3) . . ?
N3 C29 H29 120.8 . . ?
C30 C29 H29 120.8 . . ?
N4 C30 C31 123.4(3) . . ?
N4 C30 C29 116.0(3) . . ?
C31 C30 C29 120.7(3) . . ?
C32 C33 C96 120.2(4) . . ?
C32 C33 H33 119.9 . . ?
C96 C33 H33 119.9 . . ?
C33 C32 C31 119.0(4) . . ?
C33 C32 H32 120.5 . . ?
C31 C32 H32 120.5 . . ?
C32 C31 C30 118.0(4) . . ?
C32 C31 H31 121.0 . . ?
C30 C31 H31 121.0 . . ?
C39 C34 C35 121.0(4) . . ?
C39 C34 C96 119.1(3) . . ?
C35 C34 C96 119.8(3) . . ?
C36 C35 C34 118.6(4) . . ?
C36 C35 C43 120.3(4) . . ?
C34 C35 C43 121.0(4) . . ?
C37 C36 C35 121.3(4) . . ?
C37 C36 H36 119.3 . . ?
C35 C36 H36 119.3 . . ?
C36 C37 C38 118.9(4) . . ?
C36 C37 C46 120.3(5) . . ?
C38 C37 C46 120.8(5) . . ?
C47 C46 C58 126.1(7) . . ?
C47 C46 C37 116.2(5) . . ?
C58 C46 C37 112.8(5) . . ?
C47 C46 H46 97.4 . . ?
C58 C46 H46 97.4 . . ?
C37 C46 H46 97.4 . . ?
C37 C38 C39 122.9(4) . . ?
C37 C38 H38 118.6 . . ?
C39 C38 H38 118.6 . . ?
C38 C39 C34 117.3(4) . . ?
C38 C39 C40 121.7(4) . . ?
C34 C39 C40 121.0(3) . . ?
C42 C40 C39 113.3(4) . . ?
C42 C40 C41 108.9(3) . . ?
C39 C40 C41 111.5(3) . . ?
C42 C40 H40 107.6 . . ?
C39 C40 H40 107.6 . . ?
C41 C40 H40 107.6 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C35 C43 C44 114.0(4) . . ?
C35 C43 C45 110.3(3) . . ?
C44 C43 C45 108.8(4) . . ?
C35 C43 H43 107.8 . . ?
C44 C43 H43 107.8 . . ?
C45 C43 H43 107.8 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C81 C80 H80A 109.5 . . ?
C81 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
C81 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
O5 C81 C80 116.3(6) . . ?
O5 C81 H81A 108.2 . . ?
C80 C81 H81A 108.2 . . ?
O5 C81 H81B 108.2 . . ?
C80 C81 H81B 108.2 . . ?
H81A C81 H81B 107.4 . . ?
O5 C82 C83 114.1(5) . . ?
O5 C82 H82A 108.7 . . ?
C83 C82 H82A 108.7 . . ?
O5 C82 H82B 108.7 . . ?
C83 C82 H82B 108.7 . . ?
H82A C82 H82B 107.6 . . ?
C82 C83 H83A 109.5 . . ?
C82 C83 H83B 109.5 . . ?
H83A C83 H83B 109.5 . . ?
C82 C83 H83C 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
N6 C84 C85 179.5(6) . . ?
C84 C85 H85A 109.5 . . ?
C84 C85 H85B 109.5 . . ?
H85A C85 H85B 109.5 . . ?
C84 C85 H85C 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
C17 C56 H56A 109.5 . . ?
C17 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C17 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C17 C57 H57A 109.5 . . ?
C17 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C17 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
N4 C96 C33 120.8(3) . . ?
N4 C96 C34 118.6(3) . . ?
C33 C96 C34 120.5(3) . . ?
C92 C53 N5 65.7(13) . . ?
C92 C53 C61 116.6(16) . . ?
N5 C53 C61 177.7(9) . . ?
C53 C92 N5 64.1(14) . . ?
C53 C92 C93 105(2) . . ?
N5 C92 C93 169(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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C29 N3 C28 C26 115.4(4) . . . . ?
Ni1 N3 C28 C26 -59.6(4) . . . . ?
N3 C28 C26 C27 115.1(4) . . . . ?
N3 C28 C26 C25 -58.7(4) . . . . ?
C27 C26 C25 C24 -4.6(5) . . . . ?
C28 C26 C25 C24 169.2(3) . . . . ?
C26 C25 C24 C50 0.8(5) . . . . ?
C25 C24 C50 C23 4.2(5) . . . . ?
C25 C24 C50 C21 -172.5(3) . . . . ?
C4 N1 C21 C50 116.2(4) . . . . ?
Ni2 N1 C21 C50 -68.4(4) . . . . ?
C24 C50 C21 N1 129.3(3) . . . . ?
C23 C50 C21 N1 -47.4(5) . . . . ?
C3 N2 C8 C7 -1.7(5) . . . . ?
Ni2 N2 C8 C7 176.7(3) . . . . ?
C3 N2 C8 C9 176.1(3) . . . . ?
Ni2 N2 C8 C9 -5.5(5) . . . . ?
N2 C8 C9 C10 -92.9(5) . . . . ?
C7 C8 C9 C10 85.0(5) . . . . ?
N2 C8 C9 C14 95.5(6) . . . . ?
C7 C8 C9 C14 -86.6(5) . . . . ?
C14 C9 C10 C11 1.7(7) . . . . ?
C8 C9 C10 C11 -170.0(4) . . . . ?
C14 C9 C10 C15 -179.7(5) . . . . ?
C8 C9 C10 C15 8.6(6) . . . . ?
C9 C10 C11 C12 0.5(7) . . . . ?
C15 C10 C11 C12 -178.1(4) . . . . ?
C10 C11 C12 C13 -2.5(8) . . . . ?
C10 C11 C12 C17 176.4(5) . . . . ?
C13 C12 C17 C56 -51.1(18) . . . . ?
C11 C12 C17 C56 130.1(16) . . . . ?
C13 C12 C17 C57 -127.2(17) . . . . ?
C11 C12 C17 C57 54.0(17) . . . . ?
C13 C12 C17 C18 96.1(7) . . . . ?
C11 C12 C17 C18 -82.7(8) . . . . ?
C11 C12 C13 C14 2.4(10) . . . . ?
C17 C12 C13 C14 -176.4(6) . . . . ?
C12 C13 C14 C9 -0.4(10) . . . . ?
C12 C13 C14 C54 177.1(7) . . . . ?
C10 C9 C14 C13 -1.7(9) . . . . ?
C8 C9 C14 C13 169.8(5) . . . . ?
C10 C9 C14 C54 -179.1(6) . . . . ?
C8 C9 C14 C54 -7.6(9) . . . . ?
C13 C14 C54 C55 -72.1(8) . . . . ?
C9 C14 C54 C55 105.3(7) . . . . ?
C13 C14 C54 C20 54.9(9) . . . . ?
C9 C14 C54 C20 -127.8(7) . . . . ?
C11 C10 C15 C16 78.3(5) . . . . ?
C9 C10 C15 C16 -100.3(4) . . . . ?
C11 C10 C15 C52 -45.3(5) . . . . ?
C9 C10 C15 C52 136.1(4) . . . . ?
N2 C8 C7 C6 2.3(6) . . . . ?
C9 C8 C7 C6 -175.6(3) . . . . ?
C8 C7 C6 C5 -0.8(6) . . . . ?
C7 C6 C5 C3 -1.3(5) . . . . ?
C8 N2 C3 C5 -0.4(5) . . . . ?
Ni2 N2 C3 C5 -179.2(3) . . . . ?
C8 N2 C3 C4 179.0(3) . . . . ?
Ni2 N2 C3 C4 0.2(4) . . . . ?
C6 C5 C3 N2 1.9(5) . . . . ?
C6 C5 C3 C4 -177.5(3) . . . . ?
C21 N1 C4 C3 178.6(3) . . . . ?
Ni2 N1 C4 C3 2.6(4) . . . . ?
N2 C3 C4 N1 -2.0(5) . . . . ?
C5 C3 C4 N1 177.5(3) . . . . ?
Ni2 O1 C2 O3 -177.0(3) . . . . ?
Ni2 O1 C2 C1 2.3(4) . . . . ?
Ni1 O3 C2 O1 176.6(3) . . . . ?
Ni1 O3 C2 C1 -2.6(4) . . . . ?
Ni2 O2 C1 O4 171.9(3) . . . . ?
Ni2 O2 C1 C2 -7.0(4) . . . . ?
Ni1 O4 C1 O2 178.4(3) . . . . ?
Ni1 O4 C1 C2 -2.7(4) . . . . ?
O1 C2 C1 O2 3.4(5) . . . . ?
O3 C2 C1 O2 -177.2(3) . . . . ?
O1 C2 C1 O4 -175.7(3) . . . . ?
O3 C2 C1 O4 3.7(5) . . . . ?
C24 C50 C23 C27 -5.4(6) . . . . ?
C21 C50 C23 C27 171.3(3) . . . . ?
C50 C23 C27 C26 1.6(6) . . . . ?
C25 C26 C27 C23 3.4(5) . . . . ?
C28 C26 C27 C23 -170.3(3) . . . . ?
C28 N3 C29 C30 -178.1(3) . . . . ?
Ni1 N3 C29 C30 -2.5(4) . . . . ?
C96 N4 C30 C31 0.9(5) . . . . ?
Ni1 N4 C30 C31 -176.8(3) . . . . ?
C96 N4 C30 C29 -179.1(3) . . . . ?
Ni1 N4 C30 C29 3.2(4) . . . . ?
N3 C29 C30 N4 -0.6(5) . . . . ?
N3 C29 C30 C31 179.4(3) . . . . ?
C96 C33 C32 C31 -0.5(6) . . . . ?
C33 C32 C31 C30 -0.4(5) . . . . ?
N4 C30 C31 C32 0.3(5) . . . . ?
C29 C30 C31 C32 -179.7(3) . . . . ?
C39 C34 C35 C36 -2.4(5) . . . . ?
C96 C34 C35 C36 -179.4(3) . . . . ?
C39 C34 C35 C43 174.4(3) . . . . ?
C96 C34 C35 C43 -2.5(5) . . . . ?
C34 C35 C36 C37 1.1(6) . . . . ?
C43 C35 C36 C37 -175.8(4) . . . . ?
C35 C36 C37 C38 0.8(6) . . . . ?
C35 C36 C37 C46 -178.2(4) . . . . ?
C36 C37 C46 C47 -118.0(9) . . . . ?
C38 C37 C46 C47 63.0(11) . . . . ?
C36 C37 C46 C58 85.4(8) . . . . ?
C38 C37 C46 C58 -93.6(7) . . . . ?
C36 C37 C38 C39 -1.4(6) . . . . ?
C46 C37 C38 C39 177.6(4) . . . . ?
C37 C38 C39 C34 0.1(6) . . . . ?
C37 C38 C39 C40 176.4(4) . . . . ?
C35 C34 C39 C38 1.8(5) . . . . ?
C96 C34 C39 C38 178.9(3) . . . . ?
C35 C34 C39 C40 -174.5(3) . . . . ?
C96 C34 C39 C40 2.5(5) . . . . ?
C38 C39 C40 C42 33.9(5) . . . . ?
C34 C39 C40 C42 -149.9(4) . . . . ?
C38 C39 C40 C41 -89.4(4) . . . . ?
C34 C39 C40 C41 86.8(4) . . . . ?
C36 C35 C43 C44 -36.5(5) . . . . ?
C34 C35 C43 C44 146.6(4) . . . . ?
C36 C35 C43 C45 86.2(5) . . . . ?
C34 C35 C43 C45 -90.6(5) . . . . ?
C82 O5 C81 C80 180.0(7) . . . . ?
C81 O5 C82 C83 -177.8(6) . . . . ?
C30 N4 C96 C33 -1.9(5) . . . . ?
Ni1 N4 C96 C33 175.3(3) . . . . ?
C30 N4 C96 C34 178.7(3) . . . . ?
Ni1 N4 C96 C34 -4.1(5) . . . . ?
C32 C33 C96 N4 1.7(6) . . . . ?
C32 C33 C96 C34 -178.9(4) . . . . ?
C39 C34 C96 N4 87.3(4) . . . . ?
C35 C34 C96 N4 -95.6(4) . . . . ?
C39 C34 C96 C33 -92.1(4) . . . . ?
C35 C34 C96 C33 85.0(5) . . . . ?
Ni2 N5 C53 C92 168.6(17) . . . . ?
C61 C53 C92 N5 -179.5(8) . . . . ?
N5 C53 C92 C93 -177(2) . . . . ?
C61 C53 C92 C93 4(2) . . . . ?
Ni2 N5 C92 C53 -172.6(11) . . . . ?
C53 N5 C92 C93 17(12) . . . . ?
Ni2 N5 C92 C93 -155(11) . . . . ?

_refine_diff_density_max         1.597
_refine_diff_density_min         -1.532
_refine_diff_density_rms         0.155

_shelxl_version_number           2013-2

_database_code_depnum_ccdc_archive 'CCDC 987906'
#######################################################################
#
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#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
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#  as required by the journal to which it was submitted.
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#  fide research purposes only. It may contain copyright material
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data_jwb03_0m

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C108 H134 Br4 Cu4 N8 O9'
_chemical_formula_weight         2262.02

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.8703(6)
_cell_length_b                   17.2304(8)
_cell_length_c                   25.5224(12)
_cell_angle_alpha                108.311(2)
_cell_angle_beta                 102.265(2)
_cell_angle_gamma                91.872(2)
_cell_volume                     5220.4(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.439
_exptl_crystal_F_000             2332
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    2.394
_shelx_estimated_absorpt_T_min   0.646
_shelx_estimated_absorpt_T_max   0.796
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            179800
_diffrn_reflns_av_unetI/netI     0.0412
_diffrn_reflns_av_R_equivalents  0.0491
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         1.252
_diffrn_reflns_theta_max         27.613
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             24092
_reflns_number_gt                18875
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0189P)²+7.5493P]
 where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         24092
_refine_ls_number_parameters     1224
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0528
_refine_ls_R_factor_gt           0.0329
_refine_ls_wR_factor_ref         0.0712
_refine_ls_wR_factor_gt          0.0663
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_restrained_S_all      1.051
_refine_ls_shift/su_max          0.002
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.75544(2) 0.31595(2) 0.43705(2) 0.01608(6) Uani 1 1 d . . . . .
Br2 Br 1.28398(2) 0.30988(2) 0.24846(2) 0.01899(6) Uani 1 1 d . . . . .
Br3 Br 0.26993(2) 0.18733(2) 0.55139(2) 0.01823(6) Uani 1 1 d . . . . .
Br4 Br 0.96636(2) 0.18694(2) 0.72652(2) 0.02044(6) Uani 1 1 d . . . . .
Cu1 Cu 0.87729(2) 0.25932(2) 0.37973(2) 0.01118(6) Uani 1 1 d . . . . .
Cu2 Cu 1.14147(2) 0.37027(2) 0.28603(2) 0.01294(7) Uani 1 1 d . . . . .
Cu3 Cu 0.44596(2) 0.24627(2) 0.60648(2) 0.01032(6) Uani 1 1 d . . . . .
Cu4 Cu 0.78685(2) 0.12837(2) 0.68822(2) 0.01354(7) Uani 1 1 d . . . . .
O1 O 0.96122(13) 0.21335(10) 0.32107(7) 0.0151(4) Uani 1 1 d . . . . .
O2 O 1.06829(13) 0.26248(10) 0.27754(7) 0.0155(4) Uani 1 1 d . . . . .
O3 O 1.03260(13) 0.41420(10) 0.33107(7) 0.0152(4) Uani 1 1 d . . . . .
O4 O 0.91894(13) 0.36568(10) 0.37190(7) 0.0140(4) Uani 1 1 d . . . . .
N1 N 1.00260(16) 0.25575(13) 0.45332(8) 0.0148(4) Uani 1 1 d . . . . .
O5 O 0.48755(13) 0.13860(10) 0.61077(7) 0.0133(4) Uani 1 1 d . . . . .
O8 O 0.63291(13) 0.08744(10) 0.64755(7) 0.0154(4) Uani 1 1 d . . . . .
N7 N 0.82744(16) 0.02271(13) 0.63601(9) 0.0157(4) Uani 1 1 d . . . . .
N5 N 0.50193(16) 0.26254(13) 0.53290(8) 0.0146(4) Uani 1 1 d . . . . .
O7 O 0.73250(13) 0.23769(10) 0.69785(7) 0.0165(4) Uani 1 1 d . . . . .
O6 O 0.58869(13) 0.28975(10) 0.66078(7) 0.0149(4) Uani 1 1 d . . . . .
O9 O 0.40079(18) 0.26877(19) 0.00496(10) 0.0536(7) Uani 1 1 d . . . . .
N4 N 1.08846(15) 0.44767(12) 0.23114(8) 0.0119(4) Uani 1 1 d . . . . .
C99 C 0.96954(19) 0.34440(15) 0.14933(10) 0.0125(5) Uani 1 1 d . . . . .
N3 N 1.23182(16) 0.47807(13) 0.32910(9) 0.0159(4) Uani 1 1 d . . . . .
N2 N 0.83983(15) 0.14504(12) 0.37928(8) 0.0112(4) Uani 1 1 d . . . . .
N8 N 0.79181(15) 0.04404(12) 0.73891(8) 0.0119(4) Uani 1 1 d . . . . .
N6 N 0.41348(15) 0.36318(12) 0.61442(8) 0.0098(4) Uani 1 1 d . . . . .
C108 C 0.35090(19) 0.38846(14) 0.70276(10) 0.0115(5) Uani 1 1 d . . . . .
C1 C 1.00671(19) 0.27026(15) 0.31067(10) 0.0130(5) Uani 1 1 d . . . . .
C2 C 0.98421(19) 0.35796(15) 0.34080(10) 0.0127(5) Uani 1 1 d . . . . .
C101 C 1.13357(19) 0.52629(15) 0.25852(11) 0.0147(5) Uani 1 1 d . . . . .
C3 C 1.1100(2) 0.59012(15) 0.23793(12) 0.0184(6) Uani 1 1 d . . . . .
H3 H 1.1424 0.6445 0.2588 0.022 Uiso 1 1 calc R U . . .
C4 C 1.0380(2) 0.57296(16) 0.18611(12) 0.0213(6) Uani 1 1 d . . . . .
H4 H 1.0194 0.6155 0.1707 0.026 Uiso 1 1 calc R U . . .
C5 C 0.9936(2) 0.49286(16) 0.15712(11) 0.0187(6) Uani 1 1 d . . . . .
H5 H 0.9454 0.4798 0.1210 0.022 Uiso 1 1 calc R U . . .
C100 C 1.01944(18) 0.43086(15) 0.18079(10) 0.0128(5) Uani 1 1 d . . . . .
C6 C 0.87280(19) 0.31808(15) 0.15877(10) 0.0128(5) Uani 1 1 d . . . . .
C7 C 0.8210(2) 0.24110(16) 0.12374(11) 0.0174(5) Uani 1 1 d . . . . .
H7 H 0.7550 0.2230 0.1293 0.021 Uiso 1 1 calc R U . . .
C98 C 0.8627(2) 0.18994(15) 0.08097(11) 0.0171(5) Uani 1 1 d . . . . .
C8 C 0.9612(2) 0.21594(16) 0.07501(11) 0.0167(5) Uani 1 1 d . . . . .
H8 H 0.9923 0.1805 0.0471 0.020 Uiso 1 1 calc R U . . .
C9 C 1.01618(19) 0.29235(15) 0.10856(10) 0.0147(5) Uani 1 1 d . . . . .
C10 C 1.1233(2) 0.31853(17) 0.09915(11) 0.0188(6) Uani 1 1 d . . . . .
H10 H 1.1625 0.3628 0.1345 0.023 Uiso 1 1 calc R U . . .
C11 C 1.1937(2) 0.24810(19) 0.08714(13) 0.0289(7) Uani 1 1 d . . . . .
H11A H 1.2003 0.2226 0.1169 0.043 Uiso 1 1 calc R U . . .
H11B H 1.2647 0.2696 0.0866 0.043 Uiso 1 1 calc R U . . .
H11C H 1.1610 0.2069 0.0502 0.043 Uiso 1 1 calc R U . . .
C12 C 1.1064(2) 0.35382(19) 0.05051(13) 0.0295(7) Uani 1 1 d . . . . .
H12A H 1.0646 0.3124 0.0158 0.044 Uiso 1 1 calc R U . . .
H12B H 1.1760 0.3692 0.0446 0.044 Uiso 1 1 calc R U . . .
H12C H 1.0679 0.4026 0.0599 0.044 Uiso 1 1 calc R U . . .
C13 C 0.7994(2) 0.10988(16) 0.04083(12) 0.0242(6) Uani 1 1 d . . . . .
H13 H 0.7476 0.0929 0.0604 0.029 Uiso 1 1 calc R U . . .
C14 C 0.7346(3) 0.12335(19) -0.01280(14) 0.0388(8) Uani 1 1 d . . . . .
H14A H 0.6842 0.1637 -0.0024 0.058 Uiso 1 1 calc R U . . .
H14B H 0.6950 0.0712 -0.0388 0.058 Uiso 1 1 calc R U . . .
H14C H 0.7832 0.1438 -0.0315 0.058 Uiso 1 1 calc R U . . .
C15 C 0.8677(3) 0.04009(17) 0.02465(13) 0.0325(7) Uani 1 1 d . . . . .
H15A H 0.9132 0.0520 0.0012 0.049 Uiso 1 1 calc R U . . .
H15B H 0.8214 -0.0112 0.0032 0.049 Uiso 1 1 calc R U . . .
H15C H 0.9127 0.0344 0.0591 0.049 Uiso 1 1 calc R U . . .
C16 C 0.8249(2) 0.37213(15) 0.20512(11) 0.0158(5) Uani 1 1 d . . . . .
H16 H 0.8841 0.4114 0.2341 0.019 Uiso 1 1 calc R U . . .
C17 C 0.7431(2) 0.42255(17) 0.18166(12) 0.0245(6) Uani 1 1 d . . . . .
H17A H 0.7778 0.4567 0.1646 0.037 Uiso 1 1 calc R U . . .
H17B H 0.7148 0.4578 0.2126 0.037 Uiso 1 1 calc R U . . .
H17C H 0.6844 0.3854 0.1527 0.037 Uiso 1 1 calc R U . . .
C18 C 0.7736(2) 0.32181(16) 0.23499(11) 0.0178(5) Uani 1 1 d . . . . .
H18A H 0.7050 0.2930 0.2104 0.027 Uiso 1 1 calc R U . . .
H18B H 0.7618 0.3587 0.2707 0.027 Uiso 1 1 calc R U . . .
H18C H 0.8213 0.2816 0.2429 0.027 Uiso 1 1 calc R U . . .
C19 C 1.2133(2) 0.53886(16) 0.31180(11) 0.0179(6) Uani 1 1 d . . . . .
H19 H 1.2504 0.5917 0.3330 0.022 Uiso 1 1 calc R U . . .
C20 C 1.3121(2) 0.48575(17) 0.38121(11) 0.0213(6) Uani 1 1 d . . . . .
H20A H 1.3349 0.5445 0.4032 0.026 Uiso 1 1 calc R U . . .
H20B H 1.3756 0.4590 0.3716 0.026 Uiso 1 1 calc R U . . .
C102 C 1.2629(2) 0.44476(16) 0.41603(11) 0.0190(6) Uani 1 1 d . . . . .
C21 C 1.2668(2) 0.36119(16) 0.40719(11) 0.0201(6) Uani 1 1 d . . . . .
H21 H 1.3090 0.3311 0.3831 0.024 Uiso 1 1 calc R U . . .
C22 C 1.2091(2) 0.32145(16) 0.43340(11) 0.0193(6) Uani 1 1 d . . . . .
H22 H 1.2123 0.2643 0.4270 0.023 Uiso 1 1 calc R U . . .
C103 C 1.1471(2) 0.36417(16) 0.46881(11) 0.0179(6) Uani 1 1 d . . . . .
C23 C 1.1467(2) 0.44859(16) 0.47906(11) 0.0198(6) Uani 1 1 d . . . . .
H23 H 1.1071 0.4793 0.5044 0.024 Uiso 1 1 calc R U . . .
C24 C 1.2034(2) 0.48817(16) 0.45274(11) 0.0212(6) Uani 1 1 d . . . . .
H24 H 1.2016 0.5456 0.4599 0.025 Uiso 1 1 calc R U . . .
C25 C 1.0824(2) 0.32087(16) 0.49591(10) 0.0183(6) Uani 1 1 d . . . . .
H25A H 1.1310 0.2962 0.5204 0.022 Uiso 1 1 calc R U . . .
H25B H 1.0452 0.3614 0.5203 0.022 Uiso 1 1 calc R U . . .
C26 C 0.9840(2) 0.18958(16) 0.46304(10) 0.0158(5) Uani 1 1 d . . . . .
H26 H 1.0259 0.1803 0.4955 0.019 Uiso 1 1 calc R U . . .
C104 C 0.89754(19) 0.12706(15) 0.42413(10) 0.0125(5) Uani 1 1 d . . . . .
C105 C 0.76064(18) 0.08934(14) 0.34193(10) 0.0113(5) Uani 1 1 d . . . . .
C27 C 0.7359(2) 0.01534(15) 0.35041(11) 0.0166(5) Uani 1 1 d . . . . .
H27 H 0.6795 -0.0233 0.3240 0.020 Uiso 1 1 calc R U . . .
C28 C 0.7927(2) -0.00213(16) 0.39681(11) 0.0193(6) Uani 1 1 d . . . . .
H28 H 0.7751 -0.0519 0.4032 0.023 Uiso 1 1 calc R U . . .
C29 C 0.8759(2) 0.05438(16) 0.43395(11) 0.0166(5) Uani 1 1 d . . . . .
H29 H 0.9176 0.0434 0.4658 0.020 Uiso 1 1 calc R U . . .
C106 C 0.70146(19) 0.10710(14) 0.29010(10) 0.0118(5) Uani 1 1 d . . . . .
C30 C 0.60321(19) 0.14058(14) 0.28939(10) 0.0118(5) Uani 1 1 d . . . . .
C31 C 0.55025(19) 0.15418(15) 0.24009(10) 0.0132(5) Uani 1 1 d . . . . .
H31 H 0.4845 0.1778 0.2396 0.016 Uiso 1 1 calc R U . . .
C107 C 0.58978(19) 0.13453(15) 0.19175(10) 0.0131(5) Uani 1 1 d . . . . .
C32 C 0.68555(19) 0.09902(15) 0.19306(10) 0.0131(5) Uani 1 1 d . . . . .
H32 H 0.7128 0.0843 0.1599 0.016 Uiso 1 1 calc R U . . .
C33 C 0.74283(19) 0.08433(14) 0.24106(10) 0.0118(5) Uani 1 1 d . . . . .
C34 C 0.84217(19) 0.03889(15) 0.23858(11) 0.0150(5) Uani 1 1 d . . . . .
H34 H 0.8890 0.0557 0.2778 0.018 Uiso 1 1 calc R U . . .
C35 C 0.9070(2) 0.05824(17) 0.19973(11) 0.0207(6) Uani 1 1 d . . . . .
H35A H 0.8657 0.0363 0.1603 0.031 Uiso 1 1 calc R U . . .
H35B H 0.9741 0.0329 0.2035 0.031 Uiso 1 1 calc R U . . .
H35C H 0.9230 0.1179 0.2105 0.031 Uiso 1 1 calc R U . . .
C36 C 0.8099(2) -0.05396(16) 0.21913(12) 0.0215(6) Uani 1 1 d . . . . .
H36A H 0.7699 -0.0664 0.2447 0.032 Uiso 1 1 calc R U . . .
H36B H 0.8742 -0.0829 0.2198 0.032 Uiso 1 1 calc R U . . .
H36C H 0.7649 -0.0720 0.1804 0.032 Uiso 1 1 calc R U . . .
C37 C 0.5298(2) 0.14673(16) 0.13724(11) 0.0170(5) Uani 1 1 d . . . . .
H37 H 0.5830 0.1479 0.1140 0.020 Uiso 1 1 calc R U . . .
C38 C 0.4793(2) 0.22680(18) 0.14654(12) 0.0276(7) Uani 1 1 d . . . . .
H38A H 0.4211 0.2253 0.1656 0.041 Uiso 1 1 calc R U . . .
H38B H 0.4507 0.2341 0.1098 0.041 Uiso 1 1 calc R U . . .
H38C H 0.5333 0.2727 0.1702 0.041 Uiso 1 1 calc R U . . .
C39 C 0.4467(3) 0.0740(2) 0.10306(14) 0.0429(9) Uani 1 1 d . . . . .
H39A H 0.4808 0.0229 0.0974 0.064 Uiso 1 1 calc R U . . .
H39B H 0.4147 0.0794 0.0661 0.064 Uiso 1 1 calc R U . . .
H39C H 0.3908 0.0727 0.1236 0.064 Uiso 1 1 calc R U . . .
C40 C 0.55059(19) 0.15656(15) 0.33964(10) 0.0135(5) Uani 1 1 d . . . . .
H40 H 0.6080 0.1660 0.3749 0.016 Uiso 1 1 calc R U . . .
C41 C 0.4886(2) 0.23202(17) 0.34754(11) 0.0206(6) Uani 1 1 d . . . . .
H41A H 0.5356 0.2796 0.3500 0.031 Uiso 1 1 calc R U . . .
H41B H 0.4633 0.2433 0.3825 0.031 Uiso 1 1 calc R U . . .
H41C H 0.4273 0.2215 0.3151 0.031 Uiso 1 1 calc R U . . .
C42 C 0.4757(2) 0.08023(16) 0.33125(11) 0.0193(6) Uani 1 1 d . . . . .
H42A H 0.4213 0.0680 0.2956 0.029 Uiso 1 1 calc R U . . .
H42B H 0.4408 0.0907 0.3630 0.029 Uiso 1 1 calc R U . . .
H42C H 0.5173 0.0332 0.3298 0.029 Uiso 1 1 calc R U . . .
C43 C 0.58172(19) 0.14443(14) 0.63954(10) 0.0110(5) Uani 1 1 d . . . . .
C44 C 0.80781(19) -0.03268(15) 0.70769(11) 0.0147(5) Uani 1 1 d . . . . .
C45 C 0.8090(2) -0.09900(15) 0.72705(11) 0.0178(6) Uani 1 1 d . . . . .
H45 H 0.8213 -0.1516 0.7042 0.021 Uiso 1 1 calc R U . . .
C46 C 0.7918(2) -0.08710(16) 0.78065(12) 0.0199(6) Uani 1 1 d . . . . .
H46 H 0.7897 -0.1318 0.7948 0.024 Uiso 1 1 calc R U . . .
C47 C 0.77788(19) -0.00949(15) 0.81295(11) 0.0161(5) Uani 1 1 d . . . . .
H47 H 0.7669 -0.0002 0.8500 0.019 Uiso 1 1 calc R U . . .
C48 C 0.77967(18) 0.05619(15) 0.79170(10) 0.0128(5) Uani 1 1 d . . . . .
C49 C 0.77141(19) 0.14139(15) 0.82878(10) 0.0119(5) Uani 1 1 d . . . . .
C50 C 0.67178(19) 0.17213(15) 0.82732(10) 0.0126(5) Uani 1 1 d . . . . .
C51 C 0.6658(2) 0.24796(15) 0.86739(11) 0.0153(5) Uani 1 1 d . . . . .
H51 H 0.5985 0.2692 0.8667 0.018 Uiso 1 1 calc R U . . .
C52 C 0.7546(2) 0.29288(15) 0.90790(10) 0.0148(5) Uani 1 1 d . . . . .
C53 C 0.8527(2) 0.26231(15) 0.90692(11) 0.0152(5) Uani 1 1 d . . . . .
H53 H 0.9145 0.2936 0.9338 0.018 Uiso 1 1 calc R U . . .
C54 C 0.86392(19) 0.18753(15) 0.86819(10) 0.0118(5) Uani 1 1 d . . . . .
C55 C 0.97361(19) 0.15656(15) 0.86912(10) 0.0142(5) Uani 1 1 d . . . . .
H55 H 0.9704 0.1153 0.8310 0.017 Uiso 1 1 calc R U . . .
C56 C 1.0024(2) 0.11347(17) 0.91332(11) 0.0198(6) Uani 1 1 d . . . . .
H56A H 1.0015 0.1517 0.9509 0.030 Uiso 1 1 calc R U . . .
H56B H 1.0739 0.0955 0.9137 0.030 Uiso 1 1 calc R U . . .
H56C H 0.9501 0.0656 0.9038 0.030 Uiso 1 1 calc R U . . .
C57 C 1.0614(2) 0.22530(16) 0.87962(11) 0.0195(6) Uani 1 1 d . . . . .
H57A H 1.0399 0.2554 0.8530 0.029 Uiso 1 1 calc R U . . .
H57B H 1.1280 0.2015 0.8740 0.029 Uiso 1 1 calc R U . . .
H57C H 1.0727 0.2630 0.9186 0.029 Uiso 1 1 calc R U . . .
C58 C 0.7456(2) 0.37299(16) 0.95291(11) 0.0201(6) Uani 1 1 d . . . . .
H58 H 0.6704 0.3866 0.9438 0.024 Uiso 1 1 calc R U . . .
C59 C 0.7670(2) 0.36349(18) 1.01188(12) 0.0286(7) Uani 1 1 d . . . . .
H59A H 0.7171 0.3189 1.0113 0.043 Uiso 1 1 calc R U . . .
H59B H 0.7570 0.4149 1.0398 0.043 Uiso 1 1 calc R U . . .
H59C H 0.8406 0.3505 1.0222 0.043 Uiso 1 1 calc R U . . .
C60 C 0.8192(2) 0.44449(17) 0.95335(13) 0.0291(7) Uani 1 1 d . . . . .
H60A H 0.8938 0.4331 0.9625 0.044 Uiso 1 1 calc R U . . .
H60B H 0.8086 0.4950 0.9819 0.044 Uiso 1 1 calc R U . . .
H60C H 0.8025 0.4513 0.9158 0.044 Uiso 1 1 calc R U . . .
C61 C 0.57205(19) 0.12377(15) 0.78436(11) 0.0148(5) Uani 1 1 d . . . . .
H61 H 0.5957 0.0825 0.7529 0.018 Uiso 1 1 calc R U . . .
C62 C 0.5012(2) 0.17787(16) 0.75817(11) 0.0176(5) Uani 1 1 d . . . . .
H62A H 0.4637 0.2103 0.7859 0.026 Uiso 1 1 calc R U . . .
H62B H 0.4489 0.1431 0.7243 0.026 Uiso 1 1 calc R U . . .
H62C H 0.5457 0.2149 0.7475 0.026 Uiso 1 1 calc R U . . .
C63 C 0.5097(2) 0.07643(16) 0.81134(12) 0.0205(6) Uani 1 1 d . . . . .
H63A H 0.5555 0.0395 0.8254 0.031 Uiso 1 1 calc R U . . .
H63B H 0.4467 0.0441 0.7829 0.031 Uiso 1 1 calc R U . . .
H63C H 0.4869 0.1153 0.8430 0.031 Uiso 1 1 calc R U . . .
C64 C 0.8274(2) -0.03977(16) 0.65195(11) 0.0172(5) Uani 1 1 d . . . . .
H64 H 0.8401 -0.0913 0.6278 0.021 Uiso 1 1 calc R U . . .
C65 C 0.8515(2) 0.01889(17) 0.58148(11) 0.0210(6) Uani 1 1 d . . . . .
H65A H 0.8444 -0.0391 0.5566 0.025 Uiso 1 1 calc R U . . .
H65B H 0.9259 0.0430 0.5879 0.025 Uiso 1 1 calc R U . . .
C66 C 0.7746(2) 0.06611(16) 0.55331(11) 0.0171(5) Uani 1 1 d . . . . .
C67 C 0.6794(2) 0.02735(16) 0.51573(11) 0.0194(6) Uani 1 1 d . . . . .
H67 H 0.6647 -0.0306 0.5050 0.023 Uiso 1 1 calc R U . . .
C68 C 0.6054(2) 0.07185(16) 0.49359(11) 0.0183(6) Uani 1 1 d . . . . .
H68 H 0.5407 0.0443 0.4675 0.022 Uiso 1 1 calc R U . . .
C69 C 0.6252(2) 0.15678(16) 0.50929(10) 0.0167(5) Uani 1 1 d . . . . .
C70 C 0.7215(2) 0.19572(16) 0.54593(11) 0.0191(6) Uani 1 1 d . . . . .
H70 H 0.7365 0.2536 0.5561 0.023 Uiso 1 1 calc R U . . .
C71 C 0.7959(2) 0.15098(16) 0.56785(11) 0.0199(6) Uani 1 1 d . . . . .
H71 H 0.8618 0.1782 0.5929 0.024 Uiso 1 1 calc R U . . .
C72 C 0.5425(2) 0.20583(17) 0.48721(11) 0.0201(6) Uani 1 1 d . . . . .
H72A H 0.5743 0.2377 0.4672 0.024 Uiso 1 1 calc R U . . .
H72B H 0.4820 0.1677 0.4594 0.024 Uiso 1 1 calc R U . . .
C73 C 0.47807(19) 0.33127(15) 0.52869(10) 0.0145(5) Uani 1 1 d . . . . .
H73 H 0.4908 0.3463 0.4976 0.017 Uiso 1 1 calc R U . . .
C74 C 0.43086(19) 0.38839(15) 0.57131(10) 0.0123(5) Uani 1 1 d . . . . .
C75 C 0.37385(18) 0.41492(15) 0.65540(10) 0.0119(5) Uani 1 1 d . . . . .
C76 C 0.43003(19) 0.40308(14) 0.75308(10) 0.0121(5) Uani 1 1 d . . . . .
C77 C 0.4029(2) 0.38249(15) 0.79744(10) 0.0142(5) Uani 1 1 d . . . . .
H77 H 0.4559 0.3919 0.8316 0.017 Uiso 1 1 calc R U . . .
C78 C 0.3006(2) 0.34852(15) 0.79326(11) 0.0152(5) Uani 1 1 d . . . . .
C79 C 0.22363(19) 0.33675(15) 0.74366(10) 0.0138(5) Uani 1 1 d . . . . .
H79 H 0.1535 0.3139 0.7404 0.017 Uiso 1 1 calc R U . . .
C80 C 0.24594(19) 0.35741(15) 0.69833(10) 0.0135(5) Uani 1 1 d . . . . .
C81 C 0.15532(19) 0.35229(16) 0.64763(11) 0.0158(5) Uani 1 1 d . . . . .
H81 H 0.1875 0.3500 0.6149 0.019 Uiso 1 1 calc R U . . .
C82 C 0.0969(2) 0.43004(18) 0.66096(12) 0.0258(6) Uani 1 1 d . . . . .
H82A H 0.0659 0.4342 0.6935 0.039 Uiso 1 1 calc R U . . .
H82B H 0.0398 0.4268 0.6279 0.039 Uiso 1 1 calc R U . . .
H82C H 0.1477 0.4786 0.6699 0.039 Uiso 1 1 calc R U . . .
C83 C 0.0741(2) 0.27683(17) 0.62948(11) 0.0227(6) Uani 1 1 d . . . . .
H83A H 0.1114 0.2272 0.6236 0.034 Uiso 1 1 calc R U . . .
H83B H 0.0236 0.2736 0.5940 0.034 Uiso 1 1 calc R U . . .
H83C H 0.0351 0.2811 0.6592 0.034 Uiso 1 1 calc R U . . .
C84 C 0.2695(2) 0.32897(16) 0.84227(11) 0.0167(5) Uani 1 1 d . . . . .
H84 H 0.1979 0.2959 0.8268 0.020 Uiso 1 1 calc R U . . .
C85 C 0.2565(3) 0.40660(18) 0.88831(13) 0.0303(7) Uani 1 1 d . . . . .
H85A H 0.2308 0.3917 0.9178 0.046 Uiso 1 1 calc R U . . .
H85B H 0.2046 0.4378 0.8717 0.046 Uiso 1 1 calc R U . . .
H85C H 0.3256 0.4403 0.9051 0.046 Uiso 1 1 calc R U . . .
C86 C 0.3448(3) 0.2781(2) 0.86814(14) 0.0323(7) Uani 1 1 d . . . . .
H86A H 0.3463 0.2252 0.8392 0.048 Uiso 1 1 calc R U . . .
H86B H 0.3200 0.2686 0.8996 0.048 Uiso 1 1 calc R U . . .
H86C H 0.4168 0.3076 0.8824 0.048 Uiso 1 1 calc R U . . .
C87 C 0.53927(19) 0.44805(15) 0.76189(11) 0.0148(5) Uani 1 1 d . . . . .
H87 H 0.5550 0.4380 0.7237 0.018 Uiso 1 1 calc R U . . .
C88 C 0.6304(2) 0.41949(17) 0.79826(11) 0.0198(6) Uani 1 1 d . . . . .
H88A H 0.6187 0.4314 0.8366 0.030 Uiso 1 1 calc R U . . .
H88B H 0.6985 0.4486 0.8003 0.030 Uiso 1 1 calc R U . . .
H88C H 0.6322 0.3602 0.7812 0.030 Uiso 1 1 calc R U . . .
C89 C 0.5365(2) 0.54106(16) 0.78875(12) 0.0242(6) Uani 1 1 d . . . . .
H89A H 0.4820 0.5602 0.7639 0.036 Uiso 1 1 calc R U . . .
H89B H 0.6066 0.5699 0.7936 0.036 Uiso 1 1 calc R U . . .
H89C H 0.5191 0.5524 0.8258 0.036 Uiso 1 1 calc R U . . .
C90 C 0.3520(2) 0.49272(16) 0.65317(11) 0.0183(6) Uani 1 1 d . . . . .
H90 H 0.3270 0.5295 0.6831 0.022 Uiso 1 1 calc R U . . .
C91 C 0.3659(2) 0.51733(16) 0.60872(11) 0.0193(6) Uani 1 1 d . . . . .
H91 H 0.3481 0.5696 0.6067 0.023 Uiso 1 1 calc R U . . .
C92 C 0.4065(2) 0.46376(15) 0.56692(11) 0.0161(5) Uani 1 1 d . . . . .
H92 H 0.4175 0.4787 0.5356 0.019 Uiso 1 1 calc R U . . .
C93 C 0.63946(19) 0.23140(15) 0.66826(10) 0.0126(5) Uani 1 1 d . . . . .
C94 C 0.3417(4) 0.1259(3) -0.04018(17) 0.0638(12) Uani 1 1 d . . . . .
H94A H 0.3075 0.1255 -0.0094 0.096 Uiso 1 1 calc R U . . .
H94B H 0.3659 0.0719 -0.0559 0.096 Uiso 1 1 calc R U . . .
H94C H 0.2902 0.1381 -0.0701 0.096 Uiso 1 1 calc R U . . .
C95 C 0.4362(3) 0.1907(3) -0.01737(17) 0.0682(15) Uani 1 1 d . . . . .
H95A H 0.4886 0.1787 0.0128 0.082 Uiso 1 1 calc R U . . .
H95B H 0.4718 0.1907 -0.0482 0.082 Uiso 1 1 calc R U . . .
C96 C 0.4818(3) 0.3366(4) 0.02558(19) 0.0835(19) Uani 1 1 d . . . . .
H96A H 0.5182 0.3372 -0.0048 0.100 Uiso 1 1 calc R U . . .
H96B H 0.5358 0.3311 0.0578 0.100 Uiso 1 1 calc R U . . .
C97 C 0.4326(5) 0.4157(4) 0.0446(2) 0.0937(19) Uani 1 1 d . . . . .
H97A H 0.3807 0.4217 0.0123 0.141 Uiso 1 1 calc R U . . .
H97B H 0.4887 0.4621 0.0593 0.141 Uiso 1 1 calc R U . . .
H97C H 0.3962 0.4147 0.0745 0.141 Uiso 1 1 calc R U . . .


_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 Cu1 2.3936(4) . ?
Br2 Cu2 2.3689(4) . ?
Br3 Cu3 2.3958(4) . ?
Br4 Cu4 2.3622(4) . ?
Cu1 O4 1.9741(17) . ?
Cu1 N2 2.008(2) . ?
Cu1 O1 2.0083(17) . ?
Cu1 N1 2.219(2) . ?
Cu2 O2 1.9823(17) . ?
Cu2 N3 2.011(2) . ?
Cu2 O3 2.0159(17) . ?
Cu2 N4 2.244(2) . ?
Cu3 O5 1.9769(16) . ?
Cu3 O6 2.0081(17) . ?
Cu3 N6 2.0267(19) . ?
Cu3 N5 2.239(2) . ?
Cu4 O7 1.9913(17) . ?
Cu4 O8 2.0187(17) . ?
Cu4 N7 2.049(2) . ?
Cu4 N8 2.223(2) . ?
O1 C1 1.252(3) . ?
O2 C1 1.257(3) . ?
O3 C2 1.251(3) . ?
O4 C2 1.256(3) . ?
N1 C26 1.267(3) . ?
N1 C25 1.476(3) . ?
O5 C43 1.259(3) . ?
O8 C43 1.246(3) . ?
N7 C64 1.265(3) . ?
N7 C65 1.471(3) . ?
N5 C73 1.264(3) . ?
N5 C72 1.471(3) . ?
O7 C93 1.254(3) . ?
O6 C93 1.259(3) . ?
O9 C95 1.418(5) . ?
O9 C96 1.426(5) . ?
N4 C100 1.337(3) . ?
N4 C101 1.357(3) . ?
C99 C9 1.401(3) . ?
C99 C6 1.405(3) . ?
C99 C100 1.498(3) . ?
N3 C19 1.269(3) . ?
N3 C20 1.466(3) . ?
N2 C105 1.348(3) . ?
N2 C104 1.354(3) . ?
N8 C48 1.341(3) . ?
N8 C44 1.360(3) . ?
N6 C75 1.349(3) . ?
N6 C74 1.359(3) . ?
C108 C80 1.405(3) . ?
C108 C76 1.405(3) . ?
C108 C75 1.498(3) . ?
C1 C2 1.534(3) . ?
C101 C3 1.377(3) . ?
C101 C19 1.468(4) . ?
C3 C4 1.383(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.381(4) . ?
C4 H4 0.9500 . ?
C5 C100 1.400(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.395(3) . ?
C6 C16 1.517(3) . ?
C7 C98 1.390(4) . ?
C7 H7 0.9500 . ?
C98 C8 1.385(4) . ?
C98 C13 1.517(4) . ?
C8 C9 1.393(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.527(3) . ?
C10 C12 1.525(4) . ?
C10 C11 1.530(4) . ?
C10 H10 1.0000 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C15 1.517(4) . ?
C13 C14 1.533(4) . ?
C13 H13 1.0000 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.530(4) . ?
C16 C18 1.536(3) . ?
C16 H16 1.0000 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19 0.9500 . ?
C20 C102 1.514(4) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C102 C24 1.388(4) . ?
C102 C21 1.390(4) . ?
C21 C22 1.390(4) . ?
C21 H21 0.9500 . ?
C22 C103 1.387(4) . ?
C22 H22 0.9500 . ?
C103 C23 1.395(4) . ?
C103 C25 1.502(4) . ?
C23 C24 1.383(4) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C104 1.471(4) . ?
C26 H26 0.9500 . ?
C104 C29 1.383(3) . ?
C105 C27 1.397(3) . ?
C105 C106 1.505(3) . ?
C27 C28 1.377(4) . ?
C27 H27 0.9500 . ?
C28 C29 1.383(4) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C106 C30 1.406(3) . ?
C106 C33 1.412(3) . ?
C30 C31 1.391(3) . ?
C30 C40 1.529(3) . ?
C31 C107 1.383(3) . ?
C31 H31 0.9500 . ?
C107 C32 1.393(3) . ?
C107 C37 1.521(3) . ?
C32 C33 1.390(3) . ?
C32 H32 0.9500 . ?
C33 C34 1.523(3) . ?
C34 C35 1.527(3) . ?
C34 C36 1.533(4) . ?
C34 H34 1.0000 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.517(4) . ?
C37 C39 1.518(4) . ?
C37 H37 1.0000 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 C41 1.529(3) . ?
C40 C42 1.535(3) . ?
C40 H40 1.0000 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 C93 1.530(3) . ?
C44 C45 1.379(4) . ?
C44 C64 1.465(4) . ?
C45 C46 1.385(4) . ?
C45 H45 0.9500 . ?
C46 C47 1.373(4) . ?
C46 H46 0.9500 . ?
C47 C48 1.402(3) . ?
C47 H47 0.9500 . ?
C48 C49 1.497(3) . ?
C49 C50 1.401(3) . ?
C49 C54 1.410(3) . ?
C50 C51 1.400(3) . ?
C50 C61 1.517(3) . ?
C51 C52 1.383(4) . ?
C51 H51 0.9500 . ?
C52 C53 1.385(3) . ?
C52 C58 1.520(3) . ?
C53 C54 1.390(3) . ?
C53 H53 0.9500 . ?
C54 C55 1.524(3) . ?
C55 C56 1.526(3) . ?
C55 C57 1.528(3) . ?
C55 H55 1.0000 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 C60 1.525(4) . ?
C58 C59 1.533(4) . ?
C58 H58 1.0000 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 C63 1.526(3) . ?
C61 C62 1.528(3) . ?
C61 H61 1.0000 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64 0.9500 . ?
C65 C66 1.509(4) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C66 C67 1.383(4) . ?
C66 C71 1.393(4) . ?
C67 C68 1.380(4) . ?
C67 H67 0.9500 . ?
C68 C69 1.389(4) . ?
C68 H68 0.9500 . ?
C69 C70 1.386(4) . ?
C69 C72 1.506(4) . ?
C70 C71 1.385(4) . ?
C70 H70 0.9500 . ?
C71 H71 0.9500 . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C73 C74 1.473(3) . ?
C73 H73 0.9500 . ?
C74 C92 1.379(3) . ?
C75 C90 1.395(3) . ?
C76 C77 1.393(3) . ?
C76 C87 1.521(3) . ?
C77 C78 1.392(3) . ?
C77 H77 0.9500 . ?
C78 C79 1.385(4) . ?
C78 C84 1.519(3) . ?
C79 C80 1.393(3) . ?
C79 H79 0.9500 . ?
C80 C81 1.524(3) . ?
C81 C83 1.525(4) . ?
C81 C82 1.537(4) . ?
C81 H81 1.0000 . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C84 C86 1.513(4) . ?
C84 C85 1.519(4) . ?
C84 H84 1.0000 . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C87 C88 1.530(3) . ?
C87 C89 1.537(4) . ?
C87 H87 1.0000 . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
C89 H89A 0.9800 . ?
C89 H89B 0.9800 . ?
C89 H89C 0.9800 . ?
C90 C91 1.372(4) . ?
C90 H90 0.9500 . ?
C91 C92 1.383(4) . ?
C91 H91 0.9500 . ?
C92 H92 0.9500 . ?
C94 C95 1.505(6) . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?
C95 H95A 0.9900 . ?
C95 H95B 0.9900 . ?
C96 C97 1.505(7) . ?
C96 H96A 0.9900 . ?
C96 H96B 0.9900 . ?
C97 H97A 0.9800 . ?
C97 H97B 0.9800 . ?
C97 H97C 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
O4 Cu1 N2 173.42(7) . . ?
O4 Cu1 O1 84.15(7) . . ?
N2 Cu1 O1 89.52(7) . . ?
O4 Cu1 N1 102.52(7) . . ?
N2 Cu1 N1 79.88(8) . . ?
O1 Cu1 N1 95.88(7) . . ?
O4 Cu1 Br1 93.42(5) . . ?
N2 Cu1 Br1 92.54(5) . . ?
O1 Cu1 Br1 170.67(5) . . ?
N1 Cu1 Br1 93.44(5) . . ?
O2 Cu2 N3 155.05(8) . . ?
O2 Cu2 O3 82.95(7) . . ?
N3 Cu2 O3 87.07(8) . . ?
O2 Cu2 N4 125.29(7) . . ?
N3 Cu2 N4 77.24(8) . . ?
O3 Cu2 N4 89.57(7) . . ?
O2 Cu2 Br2 93.00(5) . . ?
N3 Cu2 Br2 92.38(6) . . ?
O3 Cu2 Br2 168.65(5) . . ?
N4 Cu2 Br2 101.37(5) . . ?
O5 Cu3 O6 83.85(7) . . ?
O5 Cu3 N6 171.59(7) . . ?
O6 Cu3 N6 89.57(7) . . ?
O5 Cu3 N5 105.85(7) . . ?
O6 Cu3 N5 93.35(7) . . ?
N6 Cu3 N5 79.70(8) . . ?
O5 Cu3 Br3 92.11(5) . . ?
O6 Cu3 Br3 172.14(5) . . ?
N6 Cu3 Br3 93.79(6) . . ?
N5 Cu3 Br3 94.23(5) . . ?
O7 Cu4 O8 82.48(7) . . ?
O7 Cu4 N7 148.88(8) . . ?
O8 Cu4 N7 87.34(8) . . ?
O7 Cu4 N8 132.05(7) . . ?
O8 Cu4 N8 92.11(7) . . ?
N7 Cu4 N8 77.45(8) . . ?
O7 Cu4 Br4 92.75(5) . . ?
O8 Cu4 Br4 171.71(5) . . ?
N7 Cu4 Br4 93.38(6) . . ?
N8 Cu4 Br4 96.11(5) . . ?
C1 O1 Cu1 110.39(15) . . ?
C1 O2 Cu2 111.30(15) . . ?
C2 O3 Cu2 111.21(15) . . ?
C2 O4 Cu1 111.08(15) . . ?
C26 N1 C25 119.0(2) . . ?
C26 N1 Cu1 108.62(16) . . ?
C25 N1 Cu1 130.97(16) . . ?
C43 O5 Cu3 111.88(15) . . ?
C43 O8 Cu4 111.39(15) . . ?
C64 N7 C65 121.6(2) . . ?
C64 N7 Cu4 116.92(17) . . ?
C65 N7 Cu4 121.49(16) . . ?
C73 N5 C72 118.4(2) . . ?
C73 N5 Cu3 108.32(16) . . ?
C72 N5 Cu3 132.45(16) . . ?
C93 O7 Cu4 111.74(15) . . ?
C93 O6 Cu3 110.42(15) . . ?
C95 O9 C96 115.2(4) . . ?
C100 N4 C101 118.3(2) . . ?
C100 N4 Cu2 132.13(16) . . ?
C101 N4 Cu2 109.44(16) . . ?
C9 C99 C6 120.7(2) . . ?
C9 C99 C100 119.8(2) . . ?
C6 C99 C100 119.3(2) . . ?
C19 N3 C20 121.9(2) . . ?
C19 N3 Cu2 118.50(18) . . ?
C20 N3 Cu2 119.45(16) . . ?
C105 N2 C104 119.1(2) . . ?
C105 N2 Cu1 126.71(16) . . ?
C104 N2 Cu1 114.03(16) . . ?
C48 N8 C44 118.3(2) . . ?
C48 N8 Cu4 131.51(16) . . ?
C44 N8 Cu4 110.18(16) . . ?
C75 N6 C74 118.7(2) . . ?
C75 N6 Cu3 127.47(16) . . ?
C74 N6 Cu3 113.78(16) . . ?
C80 C108 C76 120.7(2) . . ?
C80 C108 C75 118.6(2) . . ?
C76 C108 C75 120.3(2) . . ?
O1 C1 O2 126.4(2) . . ?
O1 C1 C2 116.8(2) . . ?
O2 C1 C2 116.8(2) . . ?
O3 C2 O4 127.1(2) . . ?
O3 C2 C1 115.9(2) . . ?
O4 C2 C1 117.0(2) . . ?
N4 C101 C3 123.5(2) . . ?
N4 C101 C19 115.0(2) . . ?
C3 C101 C19 121.4(2) . . ?
C101 C3 C4 118.2(2) . . ?
C101 C3 H3 120.9 . . ?
C4 C3 H3 120.9 . . ?
C5 C4 C3 118.8(2) . . ?
C5 C4 H4 120.6 . . ?
C3 C4 H4 120.6 . . ?
C4 C5 C100 120.2(2) . . ?
C4 C5 H5 119.9 . . ?
C100 C5 H5 119.9 . . ?
N4 C100 C5 120.9(2) . . ?
N4 C100 C99 119.4(2) . . ?
C5 C100 C99 119.7(2) . . ?
C7 C6 C99 118.1(2) . . ?
C7 C6 C16 120.8(2) . . ?
C99 C6 C16 121.1(2) . . ?
C98 C7 C6 122.3(2) . . ?
C98 C7 H7 118.8 . . ?
C6 C7 H7 118.8 . . ?
C8 C98 C7 118.0(2) . . ?
C8 C98 C13 121.5(2) . . ?
C7 C98 C13 120.4(2) . . ?
C98 C8 C9 122.1(2) . . ?
C98 C8 H8 118.9 . . ?
C9 C8 H8 118.9 . . ?
C8 C9 C99 118.6(2) . . ?
C8 C9 C10 119.8(2) . . ?
C99 C9 C10 121.6(2) . . ?
C12 C10 C9 110.7(2) . . ?
C12 C10 C11 109.3(2) . . ?
C9 C10 C11 112.7(2) . . ?
C12 C10 H10 108.0 . . ?
C9 C10 H10 108.0 . . ?
C11 C10 H10 108.0 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C98 C13 C15 113.7(2) . . ?
C98 C13 C14 110.0(2) . . ?
C15 C13 C14 109.9(2) . . ?
C98 C13 H13 107.7 . . ?
C15 C13 H13 107.7 . . ?
C14 C13 H13 107.7 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C6 C16 C17 111.1(2) . . ?
C6 C16 C18 111.9(2) . . ?
C17 C16 C18 110.2(2) . . ?
C6 C16 H16 107.8 . . ?
C17 C16 H16 107.8 . . ?
C18 C16 H16 107.8 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N3 C19 C101 119.0(2) . . ?
N3 C19 H19 120.5 . . ?
C101 C19 H19 120.5 . . ?
N3 C20 C102 108.5(2) . . ?
N3 C20 H20A 110.0 . . ?
C102 C20 H20A 110.0 . . ?
N3 C20 H20B 110.0 . . ?
C102 C20 H20B 110.0 . . ?
H20A C20 H20B 108.4 . . ?
C24 C102 C21 118.9(3) . . ?
C24 C102 C20 120.2(2) . . ?
C21 C102 C20 120.5(2) . . ?
C102 C21 C22 120.3(3) . . ?
C102 C21 H21 119.8 . . ?
C22 C21 H21 119.8 . . ?
C103 C22 C21 120.8(2) . . ?
C103 C22 H22 119.6 . . ?
C21 C22 H22 119.6 . . ?
C22 C103 C23 118.4(3) . . ?
C22 C103 C25 120.9(2) . . ?
C23 C103 C25 120.7(2) . . ?
C24 C23 C103 120.8(3) . . ?
C24 C23 H23 119.6 . . ?
C103 C23 H23 119.6 . . ?
C23 C24 C102 120.6(2) . . ?
C23 C24 H24 119.7 . . ?
C102 C24 H24 119.7 . . ?
N1 C25 C103 112.0(2) . . ?
N1 C25 H25A 109.2 . . ?
C103 C25 H25A 109.2 . . ?
N1 C25 H25B 109.2 . . ?
C103 C25 H25B 109.2 . . ?
H25A C25 H25B 107.9 . . ?
N1 C26 C104 120.1(2) . . ?
N1 C26 H26 119.9 . . ?
C104 C26 H26 119.9 . . ?
N2 C104 C29 122.2(2) . . ?
N2 C104 C26 116.7(2) . . ?
C29 C104 C26 121.1(2) . . ?
N2 C105 C27 120.5(2) . . ?
N2 C105 C106 119.0(2) . . ?
C27 C105 C106 120.5(2) . . ?
C28 C27 C105 120.5(2) . . ?
C28 C27 H27 119.7 . . ?
C105 C27 H27 119.7 . . ?
C27 C28 C29 118.5(2) . . ?
C27 C28 H28 120.7 . . ?
C29 C28 H28 120.7 . . ?
C104 C29 C28 119.2(2) . . ?
C104 C29 H29 120.4 . . ?
C28 C29 H29 120.4 . . ?
C30 C106 C33 120.7(2) . . ?
C30 C106 C105 120.5(2) . . ?
C33 C106 C105 118.7(2) . . ?
C31 C30 C106 118.4(2) . . ?
C31 C30 C40 119.8(2) . . ?
C106 C30 C40 121.6(2) . . ?
C107 C31 C30 122.4(2) . . ?
C107 C31 H31 118.8 . . ?
C30 C31 H31 118.8 . . ?
C31 C107 C32 118.0(2) . . ?
C31 C107 C37 122.3(2) . . ?
C32 C107 C37 119.7(2) . . ?
C33 C32 C107 122.6(2) . . ?
C33 C32 H32 118.7 . . ?
C107 C32 H32 118.7 . . ?
C32 C33 C106 117.9(2) . . ?
C32 C33 C34 120.2(2) . . ?
C106 C33 C34 121.7(2) . . ?
C33 C34 C35 113.3(2) . . ?
C33 C34 C36 109.6(2) . . ?
C35 C34 C36 109.6(2) . . ?
C33 C34 H34 108.1 . . ?
C35 C34 H34 108.1 . . ?
C36 C34 H34 108.1 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C38 C37 C39 110.7(2) . . ?
C38 C37 C107 113.9(2) . . ?
C39 C37 C107 110.3(2) . . ?
C38 C37 H37 107.2 . . ?
C39 C37 H37 107.2 . . ?
C107 C37 H37 107.2 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C30 C40 C41 112.6(2) . . ?
C30 C40 C42 109.3(2) . . ?
C41 C40 C42 110.0(2) . . ?
C30 C40 H40 108.3 . . ?
C41 C40 H40 108.3 . . ?
C42 C40 H40 108.3 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
O8 C43 O5 127.3(2) . . ?
O8 C43 C93 116.3(2) . . ?
O5 C43 C93 116.3(2) . . ?
N8 C44 C45 123.2(2) . . ?
N8 C44 C64 115.0(2) . . ?
C45 C44 C64 121.7(2) . . ?
C44 C45 C46 118.4(2) . . ?
C44 C45 H45 120.8 . . ?
C46 C45 H45 120.8 . . ?
C47 C46 C45 118.8(2) . . ?
C47 C46 H46 120.6 . . ?
C45 C46 H46 120.6 . . ?
C46 C47 C48 120.5(2) . . ?
C46 C47 H47 119.7 . . ?
C48 C47 H47 119.7 . . ?
N8 C48 C47 120.7(2) . . ?
N8 C48 C49 119.4(2) . . ?
C47 C48 C49 119.9(2) . . ?
C50 C49 C54 120.6(2) . . ?
C50 C49 C48 120.3(2) . . ?
C54 C49 C48 118.9(2) . . ?
C51 C50 C49 118.4(2) . . ?
C51 C50 C61 120.5(2) . . ?
C49 C50 C61 121.1(2) . . ?
C52 C51 C50 122.1(2) . . ?
C52 C51 H51 118.9 . . ?
C50 C51 H51 118.9 . . ?
C51 C52 C53 118.1(2) . . ?
C51 C52 C58 121.4(2) . . ?
C53 C52 C58 120.5(2) . . ?
C52 C53 C54 122.5(2) . . ?
C52 C53 H53 118.8 . . ?
C54 C53 H53 118.8 . . ?
C53 C54 C49 118.2(2) . . ?
C53 C54 C55 120.4(2) . . ?
C49 C54 C55 121.4(2) . . ?
C54 C55 C56 111.2(2) . . ?
C54 C55 C57 112.3(2) . . ?
C56 C55 C57 109.9(2) . . ?
C54 C55 H55 107.7 . . ?
C56 C55 H55 107.7 . . ?
C57 C55 H55 107.7 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C55 C57 H57A 109.5 . . ?
C55 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C55 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C52 C58 C60 112.5(2) . . ?
C52 C58 C59 111.0(2) . . ?
C60 C58 C59 110.4(2) . . ?
C52 C58 H58 107.6 . . ?
C60 C58 H58 107.6 . . ?
C59 C58 H58 107.6 . . ?
C58 C59 H59A 109.5 . . ?
C58 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C58 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C58 C60 H60A 109.5 . . ?
C58 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C58 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C50 C61 C63 110.2(2) . . ?
C50 C61 C62 112.6(2) . . ?
C63 C61 C62 111.2(2) . . ?
C50 C61 H61 107.5 . . ?
C63 C61 H61 107.5 . . ?
C62 C61 H61 107.5 . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C61 C63 H63A 109.5 . . ?
C61 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C61 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
N7 C64 C44 120.0(2) . . ?
N7 C64 H64 120.0 . . ?
C44 C64 H64 120.0 . . ?
N7 C65 C66 109.1(2) . . ?
N7 C65 H65A 109.9 . . ?
C66 C65 H65A 109.9 . . ?
N7 C65 H65B 109.9 . . ?
C66 C65 H65B 109.9 . . ?
H65A C65 H65B 108.3 . . ?
C67 C66 C71 119.0(2) . . ?
C67 C66 C65 121.0(2) . . ?
C71 C66 C65 119.9(2) . . ?
C68 C67 C66 120.8(2) . . ?
C68 C67 H67 119.6 . . ?
C66 C67 H67 119.6 . . ?
C67 C68 C69 120.3(2) . . ?
C67 C68 H68 119.9 . . ?
C69 C68 H68 119.9 . . ?
C70 C69 C68 119.1(2) . . ?
C70 C69 C72 120.5(2) . . ?
C68 C69 C72 120.3(2) . . ?
C71 C70 C69 120.5(2) . . ?
C71 C70 H70 119.7 . . ?
C69 C70 H70 119.7 . . ?
C70 C71 C66 120.2(3) . . ?
C70 C71 H71 119.9 . . ?
C66 C71 H71 119.9 . . ?
N5 C72 C69 112.2(2) . . ?
N5 C72 H72A 109.2 . . ?
C69 C72 H72A 109.2 . . ?
N5 C72 H72B 109.2 . . ?
C69 C72 H72B 109.2 . . ?
H72A C72 H72B 107.9 . . ?
N5 C73 C74 120.8(2) . . ?
N5 C73 H73 119.6 . . ?
C74 C73 H73 119.6 . . ?
N6 C74 C92 122.6(2) . . ?
N6 C74 C73 116.9(2) . . ?
C92 C74 C73 120.5(2) . . ?
N6 C75 C90 120.0(2) . . ?
N6 C75 C108 120.2(2) . . ?
C90 C75 C108 119.8(2) . . ?
C77 C76 C108 118.3(2) . . ?
C77 C76 C87 120.0(2) . . ?
C108 C76 C87 121.5(2) . . ?
C78 C77 C76 122.1(2) . . ?
C78 C77 H77 119.0 . . ?
C76 C77 H77 119.0 . . ?
C79 C78 C77 118.3(2) . . ?
C79 C78 C84 119.3(2) . . ?
C77 C78 C84 122.3(2) . . ?
C78 C79 C80 122.0(2) . . ?
C78 C79 H79 119.0 . . ?
C80 C79 H79 119.0 . . ?
C79 C80 C108 118.5(2) . . ?
C79 C80 C81 119.6(2) . . ?
C108 C80 C81 121.7(2) . . ?
C80 C81 C83 113.8(2) . . ?
C80 C81 C82 109.9(2) . . ?
C83 C81 C82 109.0(2) . . ?
C80 C81 H81 108.0 . . ?
C83 C81 H81 108.0 . . ?
C82 C81 H81 108.0 . . ?
C81 C82 H82A 109.5 . . ?
C81 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
C81 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C81 C83 H83A 109.5 . . ?
C81 C83 H83B 109.5 . . ?
H83A C83 H83B 109.5 . . ?
C81 C83 H83C 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C86 C84 C78 114.3(2) . . ?
C86 C84 C85 109.8(2) . . ?
C78 C84 C85 111.5(2) . . ?
C86 C84 H84 107.0 . . ?
C78 C84 H84 107.0 . . ?
C85 C84 H84 107.0 . . ?
C84 C85 H85A 109.5 . . ?
C84 C85 H85B 109.5 . . ?
H85A C85 H85B 109.5 . . ?
C84 C85 H85C 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
C84 C86 H86A 109.5 . . ?
C84 C86 H86B 109.5 . . ?
H86A C86 H86B 109.5 . . ?
C84 C86 H86C 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C76 C87 C88 113.9(2) . . ?
C76 C87 C89 109.8(2) . . ?
C88 C87 C89 109.4(2) . . ?
C76 C87 H87 107.9 . . ?
C88 C87 H87 107.9 . . ?
C89 C87 H87 107.9 . . ?
C87 C88 H88A 109.5 . . ?
C87 C88 H88B 109.5 . . ?
H88A C88 H88B 109.5 . . ?
C87 C88 H88C 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
C87 C89 H89A 109.5 . . ?
C87 C89 H89B 109.5 . . ?
H89A C89 H89B 109.5 . . ?
C87 C89 H89C 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
C91 C90 C75 121.5(2) . . ?
C91 C90 H90 119.3 . . ?
C75 C90 H90 119.3 . . ?
C90 C91 C92 118.0(2) . . ?
C90 C91 H91 121.0 . . ?
C92 C91 H91 121.0 . . ?
C74 C92 C91 119.2(2) . . ?
C74 C92 H92 120.4 . . ?
C91 C92 H92 120.4 . . ?
O7 C93 O6 126.3(2) . . ?
O7 C93 C43 116.6(2) . . ?
O6 C93 C43 117.2(2) . . ?
C95 C94 H94A 109.5 . . ?
C95 C94 H94B 109.5 . . ?
H94A C94 H94B 109.5 . . ?
C95 C94 H94C 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
O9 C95 C94 109.3(3) . . ?
O9 C95 H95A 109.8 . . ?
C94 C95 H95A 109.8 . . ?
O9 C95 H95B 109.8 . . ?
C94 C95 H95B 109.8 . . ?
H95A C95 H95B 108.3 . . ?
O9 C96 C97 109.7(4) . . ?
O9 C96 H96A 109.7 . . ?
C97 C96 H96A 109.7 . . ?
O9 C96 H96B 109.7 . . ?
C97 C96 H96B 109.7 . . ?
H96A C96 H96B 108.2 . . ?
C96 C97 H97A 109.5 . . ?
C96 C97 H97B 109.5 . . ?
H97A C97 H97B 109.5 . . ?
C96 C97 H97C 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 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
Cu1 O1 C1 O2 177.3(2) . . . . ?
Cu1 O1 C1 C2 -3.4(2) . . . . ?
Cu2 O2 C1 O1 -169.3(2) . . . . ?
Cu2 O2 C1 C2 11.4(2) . . . . ?
Cu2 O3 C2 O4 173.0(2) . . . . ?
Cu2 O3 C2 C1 -7.7(2) . . . . ?
Cu1 O4 C2 O3 -173.7(2) . . . . ?
Cu1 O4 C2 C1 7.1(2) . . . . ?
O1 C1 C2 O3 178.1(2) . . . . ?
O2 C1 C2 O3 -2.5(3) . . . . ?
O1 C1 C2 O4 -2.6(3) . . . . ?
O2 C1 C2 O4 176.8(2) . . . . ?
C100 N4 C101 C3 1.7(4) . . . . ?
Cu2 N4 C101 C3 -174.6(2) . . . . ?
C100 N4 C101 C19 -176.4(2) . . . . ?
Cu2 N4 C101 C19 7.2(2) . . . . ?
N4 C101 C3 C4 -1.2(4) . . . . ?
C19 C101 C3 C4 176.9(2) . . . . ?
C101 C3 C4 C5 -0.5(4) . . . . ?
C3 C4 C5 C100 1.6(4) . . . . ?
C101 N4 C100 C5 -0.5(3) . . . . ?
Cu2 N4 C100 C5 174.81(17) . . . . ?
C101 N4 C100 C99 179.2(2) . . . . ?
Cu2 N4 C100 C99 -5.4(3) . . . . ?
C4 C5 C100 N4 -1.1(4) . . . . ?
C4 C5 C100 C99 179.1(2) . . . . ?
C9 C99 C100 N4 -93.9(3) . . . . ?
C6 C99 C100 N4 89.8(3) . . . . ?
C9 C99 C100 C5 85.9(3) . . . . ?
C6 C99 C100 C5 -90.4(3) . . . . ?
C9 C99 C6 C7 -4.4(3) . . . . ?
C100 C99 C6 C7 171.8(2) . . . . ?
C9 C99 C6 C16 176.5(2) . . . . ?
C100 C99 C6 C16 -7.3(3) . . . . ?
C99 C6 C7 C98 1.0(4) . . . . ?
C16 C6 C7 C98 -179.9(2) . . . . ?
C6 C7 C98 C8 2.6(4) . . . . ?
C6 C7 C98 C13 -175.0(2) . . . . ?
C7 C98 C8 C9 -2.9(4) . . . . ?
C13 C98 C8 C9 174.6(2) . . . . ?
C98 C8 C9 C99 -0.4(4) . . . . ?
C98 C8 C9 C10 -178.6(2) . . . . ?
C6 C99 C9 C8 4.1(4) . . . . ?
C100 C99 C9 C8 -172.1(2) . . . . ?
C6 C99 C9 C10 -177.7(2) . . . . ?
C100 C99 C9 C10 6.1(3) . . . . ?
C8 C9 C10 C12 82.7(3) . . . . ?
C99 C9 C10 C12 -95.4(3) . . . . ?
C8 C9 C10 C11 -40.0(3) . . . . ?
C99 C9 C10 C11 141.8(2) . . . . ?
C8 C98 C13 C15 39.9(4) . . . . ?
C7 C98 C13 C15 -142.7(3) . . . . ?
C8 C98 C13 C14 -83.8(3) . . . . ?
C7 C98 C13 C14 93.6(3) . . . . ?
C7 C6 C16 C17 -84.6(3) . . . . ?
C99 C6 C16 C17 94.5(3) . . . . ?
C7 C6 C16 C18 39.1(3) . . . . ?
C99 C6 C16 C18 -141.8(2) . . . . ?
C20 N3 C19 C101 178.6(2) . . . . ?
Cu2 N3 C19 C101 -5.4(3) . . . . ?
N4 C101 C19 N3 -2.1(3) . . . . ?
C3 C101 C19 N3 179.7(2) . . . . ?
C19 N3 C20 C102 132.6(3) . . . . ?
Cu2 N3 C20 C102 -43.4(3) . . . . ?
N3 C20 C102 C24 -85.5(3) . . . . ?
N3 C20 C102 C21 87.5(3) . . . . ?
C24 C102 C21 C22 2.0(4) . . . . ?
C20 C102 C21 C22 -171.0(2) . . . . ?
C102 C21 C22 C103 -0.1(4) . . . . ?
C21 C22 C103 C23 -2.2(4) . . . . ?
C21 C22 C103 C25 178.3(2) . . . . ?
C22 C103 C23 C24 2.6(4) . . . . ?
C25 C103 C23 C24 -177.9(2) . . . . ?
C103 C23 C24 C102 -0.8(4) . . . . ?
C21 C102 C24 C23 -1.6(4) . . . . ?
C20 C102 C24 C23 171.5(2) . . . . ?
C26 N1 C25 C103 142.5(2) . . . . ?
Cu1 N1 C25 C103 -52.9(3) . . . . ?
C22 C103 C25 N1 -60.3(3) . . . . ?
C23 C103 C25 N1 120.1(3) . . . . ?
C25 N1 C26 C104 173.9(2) . . . . ?
Cu1 N1 C26 C104 6.1(3) . . . . ?
C105 N2 C104 C29 -2.0(3) . . . . ?
Cu1 N2 C104 C29 173.58(18) . . . . ?
C105 N2 C104 C26 179.1(2) . . . . ?
Cu1 N2 C104 C26 -5.3(3) . . . . ?
N1 C26 C104 N2 -1.1(3) . . . . ?
N1 C26 C104 C29 180.0(2) . . . . ?
C104 N2 C105 C27 2.2(3) . . . . ?
Cu1 N2 C105 C27 -172.76(17) . . . . ?
C104 N2 C105 C106 -176.0(2) . . . . ?
Cu1 N2 C105 C106 9.0(3) . . . . ?
N2 C105 C27 C28 -0.5(4) . . . . ?
C106 C105 C27 C28 177.7(2) . . . . ?
C105 C27 C28 C29 -1.4(4) . . . . ?
N2 C104 C29 C28 0.1(4) . . . . ?
C26 C104 C29 C28 178.9(2) . . . . ?
C27 C28 C29 C104 1.6(4) . . . . ?
N2 C105 C106 C30 -97.0(3) . . . . ?
C27 C105 C106 C30 84.8(3) . . . . ?
N2 C105 C106 C33 87.3(3) . . . . ?
C27 C105 C106 C33 -91.0(3) . . . . ?
C33 C106 C30 C31 -2.9(3) . . . . ?
C105 C106 C30 C31 -178.5(2) . . . . ?
C33 C106 C30 C40 172.9(2) . . . . ?
C105 C106 C30 C40 -2.7(3) . . . . ?
C106 C30 C31 C107 1.3(4) . . . . ?
C40 C30 C31 C107 -174.6(2) . . . . ?
C30 C31 C107 C32 0.8(4) . . . . ?
C30 C31 C107 C37 177.8(2) . . . . ?
C31 C107 C32 C33 -1.2(4) . . . . ?
C37 C107 C32 C33 -178.4(2) . . . . ?
C107 C32 C33 C106 -0.4(4) . . . . ?
C107 C32 C33 C34 174.9(2) . . . . ?
C30 C106 C33 C32 2.5(3) . . . . ?
C105 C106 C33 C32 178.2(2) . . . . ?
C30 C106 C33 C34 -172.8(2) . . . . ?
C105 C106 C33 C34 3.0(3) . . . . ?
C32 C33 C34 C35 35.2(3) . . . . ?
C106 C33 C34 C35 -149.7(2) . . . . ?
C32 C33 C34 C36 -87.6(3) . . . . ?
C106 C33 C34 C36 87.5(3) . . . . ?
C31 C107 C37 C38 41.7(3) . . . . ?
C32 C107 C37 C38 -141.3(2) . . . . ?
C31 C107 C37 C39 -83.5(3) . . . . ?
C32 C107 C37 C39 93.6(3) . . . . ?
C31 C30 C40 C41 -37.6(3) . . . . ?
C106 C30 C40 C41 146.7(2) . . . . ?
C31 C30 C40 C42 84.9(3) . . . . ?
C106 C30 C40 C42 -90.8(3) . . . . ?
Cu4 O8 C43 O5 172.51(19) . . . . ?
Cu4 O8 C43 C93 -8.0(2) . . . . ?
Cu3 O5 C43 O8 -175.9(2) . . . . ?
Cu3 O5 C43 C93 4.6(2) . . . . ?
C48 N8 C44 C45 2.0(3) . . . . ?
Cu4 N8 C44 C45 -176.58(19) . . . . ?
C48 N8 C44 C64 -176.1(2) . . . . ?
Cu4 N8 C44 C64 5.3(2) . . . . ?
N8 C44 C45 C46 0.8(4) . . . . ?
C64 C44 C45 C46 178.8(2) . . . . ?
C44 C45 C46 C47 -2.1(4) . . . . ?
C45 C46 C47 C48 0.8(4) . . . . ?
C44 N8 C48 C47 -3.3(3) . . . . ?
Cu4 N8 C48 C47 174.86(17) . . . . ?
C44 N8 C48 C49 174.8(2) . . . . ?
Cu4 N8 C48 C49 -7.1(3) . . . . ?
C46 C47 C48 N8 2.0(4) . . . . ?
C46 C47 C48 C49 -176.1(2) . . . . ?
N8 C48 C49 C50 88.0(3) . . . . ?
C47 C48 C49 C50 -93.9(3) . . . . ?
N8 C48 C49 C54 -96.9(3) . . . . ?
C47 C48 C49 C54 81.2(3) . . . . ?
C54 C49 C50 C51 -2.6(3) . . . . ?
C48 C49 C50 C51 172.4(2) . . . . ?
C54 C49 C50 C61 178.8(2) . . . . ?
C48 C49 C50 C61 -6.2(3) . . . . ?
C49 C50 C51 C52 0.1(4) . . . . ?
C61 C50 C51 C52 178.6(2) . . . . ?
C50 C51 C52 C53 2.3(4) . . . . ?
C50 C51 C52 C58 -176.9(2) . . . . ?
C51 C52 C53 C54 -2.1(4) . . . . ?
C58 C52 C53 C54 177.0(2) . . . . ?
C52 C53 C54 C49 -0.3(4) . . . . ?
C52 C53 C54 C55 -179.7(2) . . . . ?
C50 C49 C54 C53 2.7(3) . . . . ?
C48 C49 C54 C53 -172.3(2) . . . . ?
C50 C49 C54 C55 -177.8(2) . . . . ?
C48 C49 C54 C55 7.1(3) . . . . ?
C53 C54 C55 C56 83.1(3) . . . . ?
C49 C54 C55 C56 -96.3(3) . . . . ?
C53 C54 C55 C57 -40.6(3) . . . . ?
C49 C54 C55 C57 140.0(2) . . . . ?
C51 C52 C58 C60 -124.6(3) . . . . ?
C53 C52 C58 C60 56.2(3) . . . . ?
C51 C52 C58 C59 111.1(3) . . . . ?
C53 C52 C58 C59 -68.0(3) . . . . ?
C51 C50 C61 C63 -80.9(3) . . . . ?
C49 C50 C61 C63 97.6(3) . . . . ?
C51 C50 C61 C62 43.9(3) . . . . ?
C49 C50 C61 C62 -137.6(2) . . . . ?
C65 N7 C64 C44 177.3(2) . . . . ?
Cu4 N7 C64 C44 -5.0(3) . . . . ?
N8 C44 C64 N7 -0.7(3) . . . . ?
C45 C44 C64 N7 -178.8(2) . . . . ?
C64 N7 C65 C66 137.8(2) . . . . ?
Cu4 N7 C65 C66 -39.8(3) . . . . ?
N7 C65 C66 C67 -91.7(3) . . . . ?
N7 C65 C66 C71 84.1(3) . . . . ?
C71 C66 C67 C68 -1.1(4) . . . . ?
C65 C66 C67 C68 174.7(2) . . . . ?
C66 C67 C68 C69 -0.7(4) . . . . ?
C67 C68 C69 C70 2.1(4) . . . . ?
C67 C68 C69 C72 -177.3(2) . . . . ?
C68 C69 C70 C71 -1.7(4) . . . . ?
C72 C69 C70 C71 177.7(2) . . . . ?
C69 C70 C71 C66 -0.1(4) . . . . ?
C67 C66 C71 C70 1.5(4) . . . . ?
C65 C66 C71 C70 -174.4(2) . . . . ?
C73 N5 C72 C69 145.2(2) . . . . ?
Cu3 N5 C72 C69 -46.4(3) . . . . ?
C70 C69 C72 N5 -63.4(3) . . . . ?
C68 C69 C72 N5 115.9(3) . . . . ?
C72 N5 C73 C74 176.2(2) . . . . ?
Cu3 N5 C73 C74 5.2(3) . . . . ?
C75 N6 C74 C92 -2.0(3) . . . . ?
Cu3 N6 C74 C92 175.40(19) . . . . ?
C75 N6 C74 C73 177.7(2) . . . . ?
Cu3 N6 C74 C73 -4.9(3) . . . . ?
N5 C73 C74 N6 -0.7(3) . . . . ?
N5 C73 C74 C92 179.0(2) . . . . ?
C74 N6 C75 C90 -0.3(3) . . . . ?
Cu3 N6 C75 C90 -177.37(18) . . . . ?
C74 N6 C75 C108 178.4(2) . . . . ?
Cu3 N6 C75 C108 1.3(3) . . . . ?
C80 C108 C75 N6 -96.5(3) . . . . ?
C76 C108 C75 N6 90.5(3) . . . . ?
C80 C108 C75 C90 82.2(3) . . . . ?
C76 C108 C75 C90 -90.8(3) . . . . ?
C80 C108 C76 C77 2.9(3) . . . . ?
C75 C108 C76 C77 175.7(2) . . . . ?
C80 C108 C76 C87 -171.0(2) . . . . ?
C75 C108 C76 C87 1.9(3) . . . . ?
C108 C76 C77 C78 -0.2(4) . . . . ?
C87 C76 C77 C78 173.7(2) . . . . ?
C76 C77 C78 C79 -1.4(4) . . . . ?
C76 C77 C78 C84 -177.6(2) . . . . ?
C77 C78 C79 C80 0.3(4) . . . . ?
C84 C78 C79 C80 176.7(2) . . . . ?
C78 C79 C80 C108 2.2(4) . . . . ?
C78 C79 C80 C81 -173.0(2) . . . . ?
C76 C108 C80 C79 -3.8(3) . . . . ?
C75 C108 C80 C79 -176.8(2) . . . . ?
C76 C108 C80 C81 171.3(2) . . . . ?
C75 C108 C80 C81 -1.7(3) . . . . ?
C79 C80 C81 C83 -41.0(3) . . . . ?
C108 C80 C81 C83 143.9(2) . . . . ?
C79 C80 C81 C82 81.6(3) . . . . ?
C108 C80 C81 C82 -93.4(3) . . . . ?
C79 C78 C84 C86 132.5(3) . . . . ?
C77 C78 C84 C86 -51.3(3) . . . . ?
C79 C78 C84 C85 -102.3(3) . . . . ?
C77 C78 C84 C85 73.9(3) . . . . ?
C77 C76 C87 C88 38.5(3) . . . . ?
C108 C76 C87 C88 -147.8(2) . . . . ?
C77 C76 C87 C89 -84.6(3) . . . . ?
C108 C76 C87 C89 89.2(3) . . . . ?
N6 C75 C90 C91 2.7(4) . . . . ?
C108 C75 C90 C91 -176.0(2) . . . . ?
C75 C90 C91 C92 -2.6(4) . . . . ?
N6 C74 C92 C91 2.1(4) . . . . ?
C73 C74 C92 C91 -177.6(2) . . . . ?
C90 C91 C92 C74 0.3(4) . . . . ?
Cu4 O7 C93 O6 -171.88(19) . . . . ?
Cu4 O7 C93 C43 9.4(3) . . . . ?
Cu3 O6 C93 O7 177.0(2) . . . . ?
Cu3 O6 C93 C43 -4.3(2) . . . . ?
O8 C43 C93 O7 -0.9(3) . . . . ?
O5 C43 C93 O7 178.7(2) . . . . ?
O8 C43 C93 O6 -179.7(2) . . . . ?
O5 C43 C93 O6 -0.2(3) . . . . ?
C96 O9 C95 C94 -177.1(3) . . . . ?
C95 O9 C96 C97 176.5(3) . . . . ?

_refine_diff_density_max         0.605
_refine_diff_density_min         -0.530
_refine_diff_density_rms         0.081

_shelxl_version_number           2013-2

_database_code_depnum_ccdc_archive 'CCDC 987908'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  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.
#
#  This CIF is provided on the understanding that it is used for bona
#  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
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
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#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
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data_sg135_0m

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C37 H57 Br3 Ca N2 Ni O3'
_chemical_formula_weight         916.36

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'
Ca Ca 0.2262 0.3064 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 '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'
O O 0.0106 0.0060 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.8371(5)
_cell_length_b                   10.2867(5)
_cell_length_c                   23.5169(12)
_cell_angle_alpha                97.730(3)
_cell_angle_beta                 93.580(3)
_cell_angle_gamma                110.826(2)
_cell_volume                     1965.88(18)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.548
_exptl_crystal_F_000             940
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    3.709
_shelx_estimated_absorpt_T_min   0.524
_shelx_estimated_absorpt_T_max   0.606
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            37750
_diffrn_reflns_av_unetI/netI     0.0540
_diffrn_reflns_av_R_equivalents  0.0525
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.760
_diffrn_reflns_theta_max         24.500
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measured_fraction_theta_full 0.876
_diffrn_reflns_Laue_measured_fraction_max 0.953
_diffrn_reflns_Laue_measured_fraction_full 0.876
_diffrn_reflns_point_group_measured_fraction_max 0.953
_diffrn_reflns_point_group_measured_fraction_full 0.876
_reflns_number_total             6230
_reflns_number_gt                4613
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 This structure contains isopropyl groups on the outer surface. Even though this structure was collected at 100K the thermal parameters for some of these groups were very high. This was attempted to be modeled as disorder but had limited success. The conclusion is that the groups are not well
 defined and thus some were refined isotropically. The isotropic refinement of these atoms does not significantly alter the R-factor. The order/disorder
 of these groups does not alter the conclusions of this paper in any way.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0485P)²+8.9668P]
 where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6230
_refine_ls_number_parameters     404
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0775
_refine_ls_R_factor_gt           0.0494
_refine_ls_wR_factor_ref         0.1221
_refine_ls_wR_factor_gt          0.1105
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_restrained_S_all      1.017
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.55777(9) 0.77393(7) 0.29936(3) 0.0229(2) Uani 1 1 d . . . . .
Br2 Br 0.55130(9) 0.54185(6) 0.28086(3) 0.0397(2) Uani 1 1 d . . . . .
Br3 Br 0.33329(8) 0.84011(7) 0.29035(3) 0.0397(2) Uani 1 1 d . . . . .
Br4 Br 1.06830(7) 0.24819(6) 0.48771(3) 0.02804(18) Uani 1 1 d . . . . .
O2 O 1.0680(5) 0.5363(4) 0.40480(19) 0.0355(11) Uani 1 1 d . . . . .
Ca1 Ca 1.0000 0.5000 0.5000 0.0226(4) Uani 1 2 d S . P . .
O1 O 0.7379(5) 0.3686(4) 0.44851(18) 0.0274(10) Uani 1 1 d . . . . .
C12 C 0.5091(13) 0.7951(11) -0.0282(4) 0.087(3) Uani 1 1 d . . . . .
H12A H 0.4503 0.7455 -0.0663 0.130 Uiso 1 1 calc R U . . .
H12B H 0.6234 0.8040 -0.0274 0.130 Uiso 1 1 calc R U . . .
H12C H 0.5034 0.8892 -0.0210 0.130 Uiso 1 1 calc R U . . .
C11 C 0.4347(9) 0.7153(8) 0.0163(3) 0.051(2) Uani 1 1 d . . . . .
H11 H 0.4460 0.6222 0.0053 0.061 Uiso 1 1 calc R U . . .
C5 C 0.5351(8) 0.7731(7) 0.0755(3) 0.0372(17) Uani 1 1 d . . . . .
C6 C 0.5190(8) 0.8860(6) 0.1113(3) 0.0334(16) Uani 1 1 d . . . . .
H6 H 0.4416 0.9245 0.0993 0.040 Uiso 1 1 calc R U . . .
C7 C 0.6159(7) 0.9431(6) 0.1646(3) 0.0251(14) Uani 1 1 d . . . . .
C2 C 0.7248(7) 0.8824(6) 0.1817(3) 0.0241(14) Uani 1 1 d . . . . .
C1 C 0.8358(7) 0.9443(6) 0.2374(2) 0.0217(13) Uani 1 1 d . . . . .
N2 N 0.7794(6) 0.9067(4) 0.2867(2) 0.0202(11) Uani 1 1 d . . . . .
N1 N 0.6563(6) 0.8294(5) 0.3810(2) 0.0218(11) Uani 1 1 d . . . . .
C21 C 0.5755(7) 0.7796(6) 0.4314(2) 0.0241(14) Uani 1 1 d . . . . .
H21A H 0.6480 0.7489 0.4556 0.029 Uiso 1 1 calc R U . . .
H21B H 0.4738 0.6971 0.4177 0.029 Uiso 1 1 calc R U . . .
C22 C 0.5354(7) 0.8929(5) 0.4676(2) 0.0170(12) Uani 1 1 d . . . . .
C24 C 0.3852(7) 0.9053(5) 0.4563(2) 0.0207(13) Uani 1 1 d . . . . .
H24 H 0.3060 0.8407 0.4266 0.025 Uiso 1 1 calc R U . . .
C23 C 0.6476(7) 0.9874(6) 0.5113(2) 0.0226(13) Uani 1 1 d . . . . .
H23 H 0.7499 0.9786 0.5194 0.027 Uiso 1 1 calc R U . . .
C3 C 0.7409(8) 0.7691(6) 0.1462(3) 0.0307(15) Uani 1 1 d . . . . .
C4 C 0.6442(9) 0.7164(6) 0.0940(3) 0.0359(17) Uani 1 1 d . . . . .
H4 H 0.6534 0.6381 0.0701 0.043 Uiso 1 1 calc R U . . .
C26 C 0.6095(8) 1.0757(6) 0.2008(3) 0.0314(15) Uani 1 1 d . . . . .
H26 H 0.6321 1.0705 0.2425 0.038 Uiso 1 1 calc R U . . .
C10 C 0.7442(8) 1.2064(6) 0.1870(3) 0.0380(17) Uani 1 1 d . . . . .
H10A H 0.8503 1.1978 0.1945 0.057 Uiso 1 1 calc R U . . .
H10B H 0.7434 1.2911 0.2115 0.057 Uiso 1 1 calc R U . . .
H10C H 0.7249 1.2136 0.1463 0.057 Uiso 1 1 calc R U . . .
C9 C 0.4452(8) 1.0927(7) 0.1923(3) 0.0392(17) Uani 1 1 d . . . . .
H9A H 0.4255 1.1081 0.1527 0.059 Uiso 1 1 calc R U . . .
H9B H 0.4463 1.1738 0.2197 0.059 Uiso 1 1 calc R U . . .
H9C H 0.3584 1.0071 0.1990 0.059 Uiso 1 1 calc R U . . .
C20 C 0.8046(7) 0.9094(6) 0.3882(3) 0.0231(13) Uani 1 1 d . . . . .
H20 H 0.8653 0.9377 0.4255 0.028 Uiso 1 1 calc R U . . .
C19 C 0.8805(7) 0.9574(6) 0.3372(3) 0.0221(13) Uani 1 1 d . . . . .
C18 C 1.0395(7) 1.0453(6) 0.3399(3) 0.0281(14) Uani 1 1 d . . . . .
H18 H 1.1073 1.0794 0.3758 0.034 Uiso 1 1 calc R U . . .
C17 C 1.0999(7) 1.0836(6) 0.2893(3) 0.0275(14) Uani 1 1 d . . . . .
H17 H 1.2108 1.1423 0.2897 0.033 Uiso 1 1 calc R U . . .
C16 C 0.9965(7) 1.0351(6) 0.2381(3) 0.0259(14) Uani 1 1 d . . . . .
H16 H 1.0351 1.0638 0.2033 0.031 Uiso 1 1 calc R U . . .
C13 C 0.8683(8) 0.7081(6) 0.1625(3) 0.0343(16) Uani 1 1 d . . . . .
H13 H 0.9050 0.7405 0.2049 0.041 Uiso 1 1 calc R U . . .
C14 C 0.8012(10) 0.5458(7) 0.1512(3) 0.0449(19) Uani 1 1 d . . . . .
H14A H 0.7794 0.5115 0.1095 0.067 Uiso 1 1 calc R U . . .
H14B H 0.6999 0.5103 0.1688 0.067 Uiso 1 1 calc R U . . .
H14C H 0.8817 0.5122 0.1682 0.067 Uiso 1 1 calc R U . . .
C15 C 1.0165(9) 0.7634(7) 0.1304(3) 0.0469(19) Uani 1 1 d . . . . .
H15A H 0.9823 0.7393 0.0887 0.070 Uiso 1 1 calc R U . . .
H15B H 1.0952 0.7204 0.1404 0.070 Uiso 1 1 calc R U . . .
H15C H 1.0674 0.8662 0.1415 0.070 Uiso 1 1 calc R U . . .
C33 C 0.4743(7) 0.3024(6) 0.3982(3) 0.0305(15) Uani 1 1 d . . . . .
H33A H 0.4174 0.3484 0.3749 0.037 Uiso 1 1 calc R U . . .
H33B H 0.3927 0.2285 0.4149 0.037 Uiso 1 1 calc R U . . .
C31 C 0.7029(7) 0.2379(6) 0.4068(3) 0.0253(14) Uani 1 1 d . . . . .
H31A H 0.6600 0.1537 0.4256 0.030 Uiso 1 1 calc R U . . .
H31B H 0.8023 0.2375 0.3896 0.030 Uiso 1 1 calc R U . . .
C32 C 0.5769(9) 0.2407(7) 0.3617(3) 0.0399(17) Uani 1 1 d . . . . .
H32A H 0.5112 0.1447 0.3408 0.048 Uiso 1 1 calc R U . . .
H32B H 0.6274 0.3017 0.3335 0.048 Uiso 1 1 calc R U . . .
C34 C 0.5975(8) 0.4085(7) 0.4446(3) 0.0363(16) Uani 1 1 d . . . . .
H34A H 0.6282 0.5044 0.4347 0.044 Uiso 1 1 calc R U . . .
H34B H 0.5519 0.4084 0.4820 0.044 Uiso 1 1 calc R U . . .
C28 C 1.0435(9) 0.4174(8) 0.3115(3) 0.0466(19) Uani 1 1 d . . . . .
H28A H 1.1084 0.4087 0.2794 0.056 Uiso 1 1 calc R U . . .
H28B H 0.9570 0.3245 0.3116 0.056 Uiso 1 1 calc R U . . .
C27 C 1.1495(9) 0.4685(8) 0.3679(3) 0.0459(19) Uani 1 1 d . . . . .
H27A H 1.1628 0.3886 0.3840 0.055 Uiso 1 1 calc R U . . .
H27B H 1.2586 0.5358 0.3631 0.055 Uiso 1 1 calc R U . . .
C29 C 0.9726(10) 0.5248(8) 0.3057(3) 0.051(2) Uani 1 1 d . . . . .
H29A H 0.8588 0.4802 0.2869 0.061 Uiso 1 1 calc R U . . .
H29B H 1.0367 0.5930 0.2822 0.061 Uiso 1 1 calc R U . . .
C30 C 0.9779(8) 0.5995(7) 0.3676(3) 0.0360(16) Uani 1 1 d . . . . .
H30A H 1.0364 0.7026 0.3713 0.043 Uiso 1 1 calc R U . . .
H30B H 0.8664 0.5811 0.3782 0.043 Uiso 1 1 calc R U . . .
O3 O 0.1435(9) 0.2089(7) 0.1258(3) 0.091(2) Uiso 1 1 d . . . . .
C37 C 0.0618(15) 0.2277(13) 0.0747(5) 0.104(4) Uiso 1 1 d . . . . .
H37A H 0.1370 0.2643 0.0462 0.125 Uiso 1 1 calc R U . . .
H37B H -0.0030 0.2875 0.0833 0.125 Uiso 1 1 calc R U . . .
C35 C 0.2633(12) 0.6790(18) 0.0158(4) 0.159(8) Uani 1 1 d . . . . .
H35A H 0.2420 0.7467 0.0446 0.238 Uiso 1 1 calc R U . . .
H35B H 0.2143 0.5839 0.0251 0.238 Uiso 1 1 calc R U . . .
H35C H 0.2158 0.6814 -0.0226 0.238 Uiso 1 1 calc R U . . .
C38 C 0.2564(17) 0.3451(14) 0.1477(6) 0.123(4) Uiso 1 1 d . . . . .
H38A H 0.2979 0.3436 0.1876 0.147 Uiso 1 1 calc R U . . .
H38B H 0.3497 0.3612 0.1248 0.147 Uiso 1 1 calc R U . . .
C39 C 0.215(2) 0.4609(17) 0.1499(7) 0.164(6) Uiso 1 1 d . . . . .
H39A H 0.1616 0.4606 0.1120 0.245 Uiso 1 1 calc R U . . .
H39B H 0.3130 0.5464 0.1603 0.245 Uiso 1 1 calc R U . . .
H39C H 0.1396 0.4591 0.1790 0.245 Uiso 1 1 calc R U . . .
C41 C -0.042(3) 0.074(2) 0.0571(10) 0.237(10) Uiso 1 1 d . . . . .
H41A H 0.0272 0.0202 0.0477 0.355 Uiso 1 1 calc R U . . .
H41B H -0.1193 0.0620 0.0232 0.355 Uiso 1 1 calc R U . . .
H41C H -0.1029 0.0399 0.0890 0.355 Uiso 1 1 calc R U . . .


_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
Ni1 N1 1.979(5) . ?
Ni1 N2 2.018(5) . ?
Ni1 Br3 2.3218(10) . ?
Ni1 Br2 2.3479(9) . ?
Br4 Ca1 2.8442(6) . ?
O2 C27 1.426(8) . ?
O2 C30 1.502(8) . ?
O2 Ca1 2.397(4) . ?
Ca1 O1 2.375(4) 2_766 ?
Ca1 O1 2.375(4) . ?
Ca1 O2 2.397(4) 2_766 ?
Ca1 Br4 2.8442(6) 2_766 ?
O1 C34 1.440(7) . ?
O1 C31 1.475(7) . ?
C12 C11 1.462(11) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C11 C35 1.424(12) . ?
C11 C5 1.524(10) . ?
C11 H11 1.0000 . ?
C5 C4 1.369(10) . ?
C5 C6 1.396(9) . ?
C6 C7 1.400(9) . ?
C6 H6 0.9500 . ?
C7 C2 1.388(8) . ?
C7 C26 1.530(8) . ?
C2 C3 1.395(8) . ?
C2 C1 1.502(8) . ?
C1 N2 1.339(7) . ?
C1 C16 1.393(8) . ?
N2 C19 1.361(7) . ?
N1 C20 1.261(7) . ?
N1 C21 1.478(7) . ?
C21 C22 1.507(8) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.380(8) . ?
C22 C24 1.391(8) . ?
C24 C23 1.383(8) 2_676 ?
C24 H24 0.9500 . ?
C23 C24 1.383(8) 2_676 ?
C23 H23 0.9500 . ?
C3 C4 1.375(9) . ?
C3 C13 1.523(9) . ?
C4 H4 0.9500 . ?
C26 C9 1.527(9) . ?
C26 C10 1.535(9) . ?
C26 H26 1.0000 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C20 C19 1.470(8) . ?
C20 H20 0.9500 . ?
C19 C18 1.366(8) . ?
C18 C17 1.383(9) . ?
C18 H18 0.9500 . ?
C17 C16 1.381(9) . ?
C17 H17 0.9500 . ?
C16 H16 0.9500 . ?
C13 C15 1.523(10) . ?
C13 C14 1.539(9) . ?
C13 H13 1.0000 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C33 C34 1.502(9) . ?
C33 C32 1.523(9) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C31 C32 1.500(9) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C28 C29 1.467(10) . ?
C28 C27 1.488(10) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C29 C30 1.541(10) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
O3 C38 1.404(13) . ?
O3 C37 1.433(13) . ?
C37 C41 1.50(2) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C38 C39 1.362(17) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 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 Ni1 N2 82.19(19) . . ?
N1 Ni1 Br3 108.59(13) . . ?
N2 Ni1 Br3 120.07(12) . . ?
N1 Ni1 Br2 100.12(12) . . ?
N2 Ni1 Br2 108.67(12) . . ?
Br3 Ni1 Br2 125.59(4) . . ?
C27 O2 C30 107.4(5) . . ?
C27 O2 Ca1 128.7(4) . . ?
C30 O2 Ca1 121.0(3) . . ?
O1 Ca1 O1 180.0 2_766 . ?
O1 Ca1 O2 97.94(14) 2_766 . ?
O1 Ca1 O2 82.06(14) . . ?
O1 Ca1 O2 82.06(14) 2_766 2_766 ?
O1 Ca1 O2 97.94(14) . 2_766 ?
O2 Ca1 O2 180.0 . 2_766 ?
O1 Ca1 Br4 88.81(9) 2_766 2_766 ?
O1 Ca1 Br4 91.19(9) . 2_766 ?
O2 Ca1 Br4 88.70(10) . 2_766 ?
O2 Ca1 Br4 91.30(10) 2_766 2_766 ?
O1 Ca1 Br4 91.19(9) 2_766 . ?
O1 Ca1 Br4 88.81(9) . . ?
O2 Ca1 Br4 91.30(10) . . ?
O2 Ca1 Br4 88.70(10) 2_766 . ?
Br4 Ca1 Br4 180.0 2_766 . ?
C34 O1 C31 108.3(4) . . ?
C34 O1 Ca1 128.2(3) . . ?
C31 O1 Ca1 122.9(3) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C35 C11 C12 115.9(9) . . ?
C35 C11 C5 115.8(7) . . ?
C12 C11 C5 112.5(6) . . ?
C35 C11 H11 103.5 . . ?
C12 C11 H11 103.5 . . ?
C5 C11 H11 103.5 . . ?
C4 C5 C6 118.9(6) . . ?
C4 C5 C11 120.6(6) . . ?
C6 C5 C11 120.5(7) . . ?
C5 C6 C7 120.6(6) . . ?
C5 C6 H6 119.7 . . ?
C7 C6 H6 119.7 . . ?
C2 C7 C6 118.5(6) . . ?
C2 C7 C26 121.0(5) . . ?
C6 C7 C26 120.3(5) . . ?
C7 C2 C3 121.0(6) . . ?
C7 C2 C1 120.2(5) . . ?
C3 C2 C1 118.7(5) . . ?
N2 C1 C16 120.1(5) . . ?
N2 C1 C2 118.8(5) . . ?
C16 C1 C2 121.0(5) . . ?
C1 N2 C19 119.5(5) . . ?
C1 N2 Ni1 129.5(4) . . ?
C19 N2 Ni1 111.0(4) . . ?
C20 N1 C21 119.5(5) . . ?
C20 N1 Ni1 114.2(4) . . ?
C21 N1 Ni1 126.2(4) . . ?
N1 C21 C22 111.9(4) . . ?
N1 C21 H21A 109.2 . . ?
C22 C21 H21A 109.2 . . ?
N1 C21 H21B 109.2 . . ?
C22 C21 H21B 109.2 . . ?
H21A C21 H21B 107.9 . . ?
C23 C22 C24 119.1(5) . . ?
C23 C22 C21 120.8(5) . . ?
C24 C22 C21 120.1(5) . . ?
C23 C24 C22 119.4(5) 2_676 . ?
C23 C24 H24 120.3 2_676 . ?
C22 C24 H24 120.3 . . ?
C22 C23 C24 121.6(5) . 2_676 ?
C22 C23 H23 119.2 . . ?
C24 C23 H23 119.2 2_676 . ?
C4 C3 C2 118.7(6) . . ?
C4 C3 C13 119.6(6) . . ?
C2 C3 C13 121.6(6) . . ?
C5 C4 C3 122.2(6) . . ?
C5 C4 H4 118.9 . . ?
C3 C4 H4 118.9 . . ?
C9 C26 C7 114.0(5) . . ?
C9 C26 C10 109.4(5) . . ?
C7 C26 C10 109.4(5) . . ?
C9 C26 H26 107.9 . . ?
C7 C26 H26 107.9 . . ?
C10 C26 H26 107.9 . . ?
C26 C10 H10A 109.5 . . ?
C26 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C26 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C26 C9 H9A 109.5 . . ?
C26 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C26 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N1 C20 C19 117.9(6) . . ?
N1 C20 H20 121.0 . . ?
C19 C20 H20 121.0 . . ?
N2 C19 C18 122.5(5) . . ?
N2 C19 C20 114.5(5) . . ?
C18 C19 C20 123.0(6) . . ?
C19 C18 C17 118.6(6) . . ?
C19 C18 H18 120.7 . . ?
C17 C18 H18 120.7 . . ?
C16 C17 C18 119.0(6) . . ?
C16 C17 H17 120.5 . . ?
C18 C17 H17 120.5 . . ?
C17 C16 C1 120.2(6) . . ?
C17 C16 H16 119.9 . . ?
C1 C16 H16 119.9 . . ?
C3 C13 C15 110.7(5) . . ?
C3 C13 C14 112.9(6) . . ?
C15 C13 C14 109.5(5) . . ?
C3 C13 H13 107.9 . . ?
C15 C13 H13 107.9 . . ?
C14 C13 H13 107.9 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C34 C33 C32 103.5(5) . . ?
C34 C33 H33A 111.1 . . ?
C32 C33 H33A 111.1 . . ?
C34 C33 H33B 111.1 . . ?
C32 C33 H33B 111.1 . . ?
H33A C33 H33B 109.0 . . ?
O1 C31 C32 104.1(5) . . ?
O1 C31 H31A 110.9 . . ?
C32 C31 H31A 110.9 . . ?
O1 C31 H31B 110.9 . . ?
C32 C31 H31B 110.9 . . ?
H31A C31 H31B 109.0 . . ?
C31 C32 C33 101.8(5) . . ?
C31 C32 H32A 111.4 . . ?
C33 C32 H32A 111.4 . . ?
C31 C32 H32B 111.4 . . ?
C33 C32 H32B 111.4 . . ?
H32A C32 H32B 109.3 . . ?
O1 C34 C33 107.1(5) . . ?
O1 C34 H34A 110.3 . . ?
C33 C34 H34A 110.3 . . ?
O1 C34 H34B 110.3 . . ?
C33 C34 H34B 110.3 . . ?
H34A C34 H34B 108.6 . . ?
C29 C28 C27 105.0(6) . . ?
C29 C28 H28A 110.7 . . ?
C27 C28 H28A 110.7 . . ?
C29 C28 H28B 110.7 . . ?
C27 C28 H28B 110.7 . . ?
H28A C28 H28B 108.8 . . ?
O2 C27 C28 105.5(6) . . ?
O2 C27 H27A 110.6 . . ?
C28 C27 H27A 110.6 . . ?
O2 C27 H27B 110.6 . . ?
C28 C27 H27B 110.6 . . ?
H27A C27 H27B 108.8 . . ?
C28 C29 C30 106.2(6) . . ?
C28 C29 H29A 110.5 . . ?
C30 C29 H29A 110.5 . . ?
C28 C29 H29B 110.5 . . ?
C30 C29 H29B 110.5 . . ?
H29A C29 H29B 108.7 . . ?
O2 C30 C29 104.1(5) . . ?
O2 C30 H30A 110.9 . . ?
C29 C30 H30A 110.9 . . ?
O2 C30 H30B 110.9 . . ?
C29 C30 H30B 110.9 . . ?
H30A C30 H30B 108.9 . . ?
C38 O3 C37 103.4(9) . . ?
O3 C37 C41 94.9(12) . . ?
O3 C37 H37A 112.8 . . ?
C41 C37 H37A 112.8 . . ?
O3 C37 H37B 112.8 . . ?
C41 C37 H37B 112.8 . . ?
H37A C37 H37B 110.2 . . ?
C11 C35 H35A 109.5 . . ?
C11 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C11 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C39 C38 O3 121.7(13) . . ?
C39 C38 H38A 106.9 . . ?
O3 C38 H38A 106.9 . . ?
C39 C38 H38B 106.9 . . ?
O3 C38 H38B 106.9 . . ?
H38A C38 H38B 106.7 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C37 C41 H41A 109.5 . . ?
C37 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C37 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 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
C35 C11 C5 C4 128.4(11) . . . . ?
C12 C11 C5 C4 -95.1(9) . . . . ?
C35 C11 C5 C6 -52.5(12) . . . . ?
C12 C11 C5 C6 84.0(9) . . . . ?
C4 C5 C6 C7 1.7(9) . . . . ?
C11 C5 C6 C7 -177.4(6) . . . . ?
C5 C6 C7 C2 -1.8(9) . . . . ?
C5 C6 C7 C26 174.0(5) . . . . ?
C6 C7 C2 C3 1.5(8) . . . . ?
C26 C7 C2 C3 -174.2(5) . . . . ?
C6 C7 C2 C1 177.4(5) . . . . ?
C26 C7 C2 C1 1.7(8) . . . . ?
C7 C2 C1 N2 84.4(7) . . . . ?
C3 C2 C1 N2 -99.7(6) . . . . ?
C7 C2 C1 C16 -98.0(7) . . . . ?
C3 C2 C1 C16 78.0(7) . . . . ?
C16 C1 N2 C19 -0.3(7) . . . . ?
C2 C1 N2 C19 177.4(5) . . . . ?
C16 C1 N2 Ni1 -177.9(4) . . . . ?
C2 C1 N2 Ni1 -0.2(7) . . . . ?
C20 N1 C21 C22 76.3(6) . . . . ?
Ni1 N1 C21 C22 -107.5(5) . . . . ?
N1 C21 C22 C23 -87.8(6) . . . . ?
N1 C21 C22 C24 90.8(6) . . . . ?
C23 C22 C24 C23 0.6(9) . . . 2_676 ?
C21 C22 C24 C23 -178.0(5) . . . 2_676 ?
C24 C22 C23 C24 -0.6(9) . . . 2_676 ?
C21 C22 C23 C24 178.0(5) . . . 2_676 ?
C7 C2 C3 C4 -1.2(9) . . . . ?
C1 C2 C3 C4 -177.2(5) . . . . ?
C7 C2 C3 C13 175.6(5) . . . . ?
C1 C2 C3 C13 -0.3(8) . . . . ?
C6 C5 C4 C3 -1.4(10) . . . . ?
C11 C5 C4 C3 177.6(6) . . . . ?
C2 C3 C4 C5 1.2(9) . . . . ?
C13 C3 C4 C5 -175.7(6) . . . . ?
C2 C7 C26 C9 -154.9(5) . . . . ?
C6 C7 C26 C9 29.4(8) . . . . ?
C2 C7 C26 C10 82.2(7) . . . . ?
C6 C7 C26 C10 -93.5(7) . . . . ?
C21 N1 C20 C19 -179.6(4) . . . . ?
Ni1 N1 C20 C19 3.8(6) . . . . ?
C1 N2 C19 C18 -0.5(8) . . . . ?
Ni1 N2 C19 C18 177.5(4) . . . . ?
C1 N2 C19 C20 179.7(4) . . . . ?
Ni1 N2 C19 C20 -2.3(5) . . . . ?
N1 C20 C19 N2 -0.9(7) . . . . ?
N1 C20 C19 C18 179.3(5) . . . . ?
N2 C19 C18 C17 -0.2(8) . . . . ?
C20 C19 C18 C17 179.5(5) . . . . ?
C19 C18 C17 C16 1.8(8) . . . . ?
C18 C17 C16 C1 -2.7(8) . . . . ?
N2 C1 C16 C17 1.9(8) . . . . ?
C2 C1 C16 C17 -175.7(5) . . . . ?
C4 C3 C13 C15 76.8(7) . . . . ?
C2 C3 C13 C15 -100.1(7) . . . . ?
C4 C3 C13 C14 -46.4(8) . . . . ?
C2 C3 C13 C14 136.8(6) . . . . ?
C34 O1 C31 C32 25.1(6) . . . . ?
Ca1 O1 C31 C32 -146.4(4) . . . . ?
O1 C31 C32 C33 -37.6(6) . . . . ?
C34 C33 C32 C31 36.4(6) . . . . ?
C31 O1 C34 C33 -1.6(6) . . . . ?
Ca1 O1 C34 C33 169.2(4) . . . . ?
C32 C33 C34 O1 -22.0(7) . . . . ?
C30 O2 C27 C28 -31.8(7) . . . . ?
Ca1 O2 C27 C28 128.6(5) . . . . ?
C29 C28 C27 O2 34.9(8) . . . . ?
C27 C28 C29 C30 -23.9(8) . . . . ?
C27 O2 C30 C29 16.5(6) . . . . ?
Ca1 O2 C30 C29 -145.7(4) . . . . ?
C28 C29 C30 O2 5.1(7) . . . . ?
C38 O3 C37 C41 177.0(12) . . . . ?
C37 O3 C38 C39 43.7(17) . . . . ?

_refine_diff_density_max         1.539
_refine_diff_density_min         -0.740
_refine_diff_density_rms         0.108

_shelxl_version_number           2013-2

_database_code_depnum_ccdc_archive 'CCDC 987909'
