# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_wangfzh03_0421
_database_code_depnum_ccdc_archive 'CCDC 1468457'
_audit_update_record             
;
2016-03-14 deposited with the CCDC.
2017-11-28 downloaded from the CCDC.
;
_audit_creation_date             2013-04-26
_audit_creation_method           
;
  Olex2 1.2
  (compiled Apr 23 2013 17:54:37, GUI svn.r4466)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         '2(C25 H26 Br N Ni0.5)'
_chemical_formula_sum            'C50 H52 Br2 N2 Ni'
_chemical_formula_weight         899.47
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_H-M_alt        'P 1 2/a 1'
_space_group_name_Hall           '-P 2ya'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x+1/2, y, -z'
3 '-x, -y, -z'
4 'x-1/2, -y, z'

_cell_length_a                   22.4157(8)
_cell_length_b                   8.5771(3)
_cell_length_c                   24.0509(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 114.281(4)
_cell_angle_gamma                90.00
_cell_volume                     4215.0(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4526
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      72.6660
_cell_measurement_theta_min      3.6980
_exptl_absorpt_coefficient_mu    3.154
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.64393
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light brown'
_exptl_crystal_density_diffrn    1.417
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1856
_exptl_crystal_size_max          0.244
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.06
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0286
_diffrn_reflns_av_unetI/netI     0.0397
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            14743
_diffrn_reflns_theta_full        72.61
_diffrn_reflns_theta_max         72.61
_diffrn_reflns_theta_min         3.95
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.0733
_diffrn_measured_fraction_theta_full 0.9452
_diffrn_measured_fraction_theta_max 0.9329
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -22.00   14.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   57.0000   60.0000 36

#__ type_ start__ end____ width___ exp.time_
  2 omega  -79.00  -36.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  178.0000 -150.0000 43

#__ type_ start__ end____ width___ exp.time_
  3 omega  -82.00  -45.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  178.0000 -180.0000 37

#__ type_ start__ end____ width___ exp.time_
  4 omega   16.00   70.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   57.0000   60.0000 54

#__ type_ start__ end____ width___ exp.time_
  5 omega -128.00  -82.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -58.0000  -99.0000 -180.0000 46

#__ type_ start__ end____ width___ exp.time_
  6 omega -108.00  -81.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -58.0000  -99.0000  -90.0000 27

#__ type_ start__ end____ width___ exp.time_
  7 omega  -93.00  -11.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -58.0000  125.0000    0.0000 82

#__ type_ start__ end____ width___ exp.time_
  8 omega  -40.00   14.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -58.0000   38.0000  -60.0000 54

#__ type_ start__ end____ width___ exp.time_
  9 omega -130.00  -79.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -64.5000  178.0000 -180.0000 51

#__ type_ start__ end____ width___ exp.time_
 10 omega  -32.00    5.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -64.5000   50.0000 -180.0000 37

#__ type_ start__ end____ width___ exp.time_
 11 omega  -46.00   -7.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -64.5000   38.0000   60.0000 39

#__ type_ start__ end____ width___ exp.time_
 12 omega   45.00   75.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      116.0000  -25.0000  150.0000 30

#__ type_ start__ end____ width___ exp.time_
 13 omega   76.00  116.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      116.0000 -113.0000   64.0000 40

#__ type_ start__ end____ width___ exp.time_
 14 omega   74.00  100.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      116.0000 -111.0000  -60.0000 26

#__ type_ start__ end____ width___ exp.time_
 15 omega   50.00  104.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      116.0000  -50.0000  120.0000 54

#__ type_ start__ end____ width___ exp.time_
 16 omega  100.00  175.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      116.0000  111.0000 -150.0000 75

#__ type_ start__ end____ width___ exp.time_
 17 omega   50.00  103.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      116.0000  -50.0000   60.0000 53

#__ type_ start__ end____ width___ exp.time_
 18 omega  116.00  145.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      116.0000  178.0000  -90.0000 29

#__ type_ start__ end____ width___ exp.time_
 19 omega  111.00  172.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      116.0000   63.0000   30.0000 61

#__ type_ start__ end____ width___ exp.time_
 20 omega   57.00   83.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      116.0000  178.0000  -90.0000 26

#__ type_ start__ end____ width___ exp.time_
 21 omega   44.00  116.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      116.0000 -111.0000  -90.0000 72

#__ type_ start__ end____ width___ exp.time_
 22 omega   44.00   74.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      116.0000  -38.0000  -30.0000 30

#__ type_ start__ end____ width___ exp.time_
 23 omega   42.00   67.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      116.0000  -25.0000  -90.0000 25
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0104061000
_diffrn_orient_matrix_UB_12      0.1680419000
_diffrn_orient_matrix_UB_13      -0.0247362000
_diffrn_orient_matrix_UB_21      -0.0428925000
_diffrn_orient_matrix_UB_22      -0.0616225000
_diffrn_orient_matrix_UB_23      -0.0643087000
_diffrn_orient_matrix_UB_31      -0.0611464000
_diffrn_orient_matrix_UB_32      0.0145730000
_diffrn_orient_matrix_UB_33      0.0137287000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                4193
_reflns_number_total             7775
_reflns_odcompleteness_completeness 94.52
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     69.95
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
SHELXL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    'SUPERFLIP, J. Appl. Cryst. (2007) 40, 786-790'
_refine_diff_density_max         0.621
_refine_diff_density_min         -0.712
_refine_diff_density_rms         0.071
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.260
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     505
_refine_ls_number_reflns         7775
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1146
_refine_ls_R_factor_gt           0.0823
_refine_ls_restrained_S_all      1.260
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0292P)²+19.0153P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1875
_refine_ls_wR_factor_ref         0.2022
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C7(H7), C15(H15), C31(H31), C40(H40)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C1A(H1A), C2(H2), C3(H3), C5(H5), C10(H10), C12(H12), C18(H18),
 C19(H19), C20(H20), C21(H21), C22(H22), C25(H25), C26(H26), C27(H27), C28(H28),
  C29(H29), C34(H34), C36(H36), C43(H43), C44(H44), C45(H45), C46(H46), C47(H47)
2.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C14(H14A,H14B,H14C), C16(H16A,H16B,H16C), C24(H24A,H24B,
 H24C), C32(H32A,H32B,H32C), C39(H39A,H39B,H39C), C41(H41A,H41B,H41C), C49(H49A,
 H49B,H49C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.71262(5) 0.41472(12) 0.40925(5) 0.0645(3) Uani 1 1 d . . .
Br2 Br 0.28742(5) 1.08500(12) 0.09069(5) 0.0646(3) Uani 1 1 d . . .
Ni1 Ni 0.7500 0.55610(18) 0.5000 0.0375(4) Uani 1 2 d S . .
Ni2 Ni 0.2500 0.94318(18) 0.0000 0.0375(4) Uani 1 2 d S . .
N1 N 0.6910(2) 0.7361(6) 0.5002(2) 0.0287(11) Uani 1 1 d . . .
N2 N 0.3086(2) 0.7646(6) 0.0003(2) 0.0309(11) Uani 1 1 d . . .
C1 C 0.6401(4) 0.8899(12) 0.6896(4) 0.066(3) Uani 1 1 d . . .
H1 H 0.6190 0.8026 0.6958 0.080 Uiso 1 1 calc R . .
C1A C 0.7054(5) 1.1443(11) 0.6744(4) 0.061(2) Uani 1 1 d . . .
H1A H 0.7291 1.2295 0.6706 0.073 Uiso 1 1 calc R . .
C2 C 0.6380(5) 1.0282(13) 0.7174(5) 0.072(3) Uani 1 1 d . . .
H2 H 0.6153 1.0331 0.7422 0.087 Uiso 1 1 calc R . .
C3 C 0.6683(5) 1.1576(12) 0.7096(4) 0.074(3) Uani 1 1 d . . .
H3 H 0.6648 1.2523 0.7269 0.089 Uiso 1 1 calc R . .
C4 C 0.6272(3) 0.7185(7) 0.4982(3) 0.0252(12) Uani 1 1 d . . .
C5 C 0.7067(4) 1.0114(10) 0.6468(4) 0.055(2) Uani 1 1 d . . .
H5 H 0.7308 1.0069 0.6232 0.066 Uiso 1 1 calc R . .
C6 C 0.6739(3) 0.8790(9) 0.6514(3) 0.0376(15) Uani 1 1 d . . .
C7 C 0.6749(3) 0.7287(9) 0.6173(3) 0.0397(16) Uani 1 1 d . . .
H7 H 0.7160 0.7274 0.6120 0.048 Uiso 1 1 calc R . .
C8 C 0.6722(4) 0.5780(10) 0.6509(4) 0.055(2) Uani 1 1 d . . .
H8A H 0.6366 0.5842 0.6633 0.083 Uiso 1 1 calc R . .
H8B H 0.7125 0.5652 0.6863 0.083 Uiso 1 1 calc R . .
H8C H 0.6656 0.4904 0.6242 0.083 Uiso 1 1 calc R . .
C9 C 0.6185(3) 0.7254(7) 0.5535(3) 0.0316(13) Uani 1 1 d . . .
C10 C 0.5550(3) 0.7223(8) 0.5504(3) 0.0383(15) Uani 1 1 d . . .
H10 H 0.5484 0.7328 0.5860 0.046 Uiso 1 1 calc R . .
C11 C 0.5016(3) 0.7038(7) 0.4952(3) 0.0344(14) Uani 1 1 d . . .
C12 C 0.5097(3) 0.7039(8) 0.4421(3) 0.0396(15) Uani 1 1 d . . .
H12 H 0.4731 0.6996 0.4052 0.047 Uiso 1 1 calc R . .
C13 C 0.5720(3) 0.7102(8) 0.4418(3) 0.0345(14) Uani 1 1 d . . .
C14 C 0.4334(3) 0.7137(11) 0.4927(4) 0.060(2) Uani 1 1 d . . .
H14A H 0.4083 0.7880 0.4622 0.090 Uiso 1 1 calc R . .
H14B H 0.4356 0.7462 0.5317 0.090 Uiso 1 1 calc R . .
H14C H 0.4128 0.6133 0.4827 0.090 Uiso 1 1 calc R . .
C15 C 0.5797(3) 0.7040(9) 0.3824(3) 0.0381(15) Uani 1 1 d . . .
H15 H 0.6227 0.6578 0.3918 0.046 Uiso 1 1 calc R . .
C16 C 0.5304(5) 0.6004(10) 0.3347(4) 0.059(2) Uani 1 1 d . . .
H16A H 0.5358 0.4949 0.3493 0.089 Uiso 1 1 calc R . .
H16B H 0.5373 0.6050 0.2978 0.089 Uiso 1 1 calc R . .
H16C H 0.4870 0.6354 0.3266 0.089 Uiso 1 1 calc R . .
C17 C 0.5806(3) 0.8597(9) 0.3569(3) 0.0394(15) Uani 1 1 d . . .
C18 C 0.5380(4) 0.9828(10) 0.3575(4) 0.0501(19) Uani 1 1 d . . .
H18 H 0.5092 0.9660 0.3758 0.060 Uiso 1 1 calc R . .
C19 C 0.5385(4) 1.1277(11) 0.3313(4) 0.061(2) Uani 1 1 d . . .
H19 H 0.5106 1.2064 0.3327 0.073 Uiso 1 1 calc R . .
C20 C 0.5801(4) 1.1539(11) 0.3035(4) 0.063(2) Uani 1 1 d . . .
H20 H 0.5794 1.2494 0.2850 0.075 Uiso 1 1 calc R . .
C21 C 0.6226(5) 1.0401(13) 0.3029(4) 0.071(3) Uani 1 1 d . . .
H21 H 0.6515 1.0602 0.2850 0.085 Uiso 1 1 calc R . .
C22 C 0.6231(4) 0.8939(11) 0.3289(4) 0.055(2) Uani 1 1 d . . .
H22 H 0.6522 0.8180 0.3275 0.066 Uiso 1 1 calc R . .
C23 C 0.7156(3) 0.8721(7) 0.4986(3) 0.0302(13) Uani 1 1 d . . .
C24 C 0.6813(3) 1.0236(7) 0.4927(3) 0.0392(16) Uani 1 1 d . . .
H24A H 0.7059 1.0884 0.5271 0.059 Uiso 1 1 calc R . .
H24B H 0.6385 1.0055 0.4914 0.059 Uiso 1 1 calc R . .
H24C H 0.6774 1.0746 0.4558 0.059 Uiso 1 1 calc R . .
C25 C 0.3778(4) 0.6035(12) 0.1710(4) 0.056(2) Uani 1 1 d . . .
H25 H 0.3498 0.6820 0.1723 0.068 Uiso 1 1 calc R . .
C26 C 0.3765(5) 0.4610(13) 0.1963(4) 0.066(3) Uani 1 1 d . . .
H26 H 0.3475 0.4426 0.2143 0.079 Uiso 1 1 calc R . .
C27 C 0.4180(5) 0.3468(13) 0.1949(4) 0.072(3) Uani 1 1 d . . .
H27 H 0.4170 0.2489 0.2111 0.086 Uiso 1 1 calc R . .
C28 C 0.4612(4) 0.3772(11) 0.1693(4) 0.058(2) Uani 1 1 d . . .
H28 H 0.4900 0.2999 0.1688 0.070 Uiso 1 1 calc R . .
C29 C 0.4624(4) 0.5199(10) 0.1446(3) 0.0508(19) Uani 1 1 d . . .
H29 H 0.4928 0.5399 0.1283 0.061 Uiso 1 1 calc R . .
C30 C 0.4199(3) 0.6320(9) 0.1437(3) 0.0431(16) Uani 1 1 d . . .
C31 C 0.4199(4) 0.7979(9) 0.1172(3) 0.0436(16) Uani 1 1 d . . .
H31 H 0.3772 0.8452 0.1085 0.052 Uiso 1 1 calc R . .
C32 C 0.4727(5) 0.9008(11) 0.1656(4) 0.064(2) Uani 1 1 d . . .
H32A H 0.5136 0.8457 0.1820 0.096 Uiso 1 1 calc R . .
H32B H 0.4594 0.9248 0.1978 0.096 Uiso 1 1 calc R . .
H32C H 0.4778 0.9958 0.1469 0.096 Uiso 1 1 calc R . .
C33 C 0.4288(3) 0.7925(8) 0.0569(3) 0.0342(14) Uani 1 1 d . . .
C34 C 0.4905(3) 0.8016(8) 0.0571(3) 0.0390(15) Uani 1 1 d . . .
H34 H 0.5263 0.8213 0.0937 0.047 Uiso 1 1 calc R . .
C35 C 0.5012(3) 0.7818(8) 0.0031(4) 0.0407(16) Uani 1 1 d . . .
C36 C 0.4462(3) 0.7774(8) -0.0502(3) 0.0401(16) Uani 1 1 d . . .
H36 H 0.4517 0.7797 -0.0865 0.048 Uiso 1 1 calc R . .
C37 C 0.3823(3) 0.7697(8) -0.0540(3) 0.0351(14) Uani 1 1 d . . .
C38 C 0.3755(3) 0.7686(7) 0.0004(3) 0.0308(13) Uani 1 1 d . . .
C39 C 0.5691(3) 0.8038(8) 0.0038(4) 0.0440(17) Uani 1 1 d . . .
H39A H 0.5739 0.7358 -0.0258 0.066 Uiso 1 1 calc R . .
H39B H 0.6019 0.7794 0.0436 0.066 Uiso 1 1 calc R . .
H39C H 0.5742 0.9101 -0.0061 0.066 Uiso 1 1 calc R . .
C40 C 0.3254(3) 0.7680(9) -0.1171(3) 0.0408(16) Uani 1 1 d . . .
H40 H 0.2846 0.7671 -0.1112 0.049 Uiso 1 1 calc R . .
C41 C 0.3266(4) 0.9179(10) -0.1511(4) 0.055(2) Uani 1 1 d . . .
H41A H 0.3184 1.0056 -0.1304 0.083 Uiso 1 1 calc R . .
H41B H 0.2934 0.9128 -0.1920 0.083 Uiso 1 1 calc R . .
H41C H 0.3687 0.9292 -0.1521 0.083 Uiso 1 1 calc R . .
C42 C 0.3268(3) 0.6217(10) -0.1518(3) 0.0450(17) Uani 1 1 d . . .
C43 C 0.2956(4) 0.4895(10) -0.1443(3) 0.054(2) Uani 1 1 d . . .
H43 H 0.2723 0.4938 -0.1199 0.064 Uiso 1 1 calc R . .
C44 C 0.2985(5) 0.3471(11) -0.1733(4) 0.071(3) Uani 1 1 d . . .
H44 H 0.2790 0.2579 -0.1664 0.086 Uiso 1 1 calc R . .
C45 C 0.3290(4) 0.3406(12) -0.2102(4) 0.064(2) Uani 1 1 d . . .
H45 H 0.3308 0.2473 -0.2291 0.076 Uiso 1 1 calc R . .
C46 C 0.3581(5) 0.4732(15) -0.2203(5) 0.085(4) Uani 1 1 d . . .
H46 H 0.3788 0.4695 -0.2468 0.102 Uiso 1 1 calc R . .
C47 C 0.3566(4) 0.6127(11) -0.1910(4) 0.063(2) Uani 1 1 d . . .
H47 H 0.3764 0.7010 -0.1983 0.076 Uiso 1 1 calc R . .
C48 C 0.2843(3) 0.6312(7) 0.0013(3) 0.0308(13) Uani 1 1 d . . .
C49 C 0.3172(3) 0.4774(8) 0.0075(3) 0.0413(16) Uani 1 1 d . . .
H49A H 0.3335 0.4435 0.0492 0.062 Uiso 1 1 calc R . .
H49B H 0.3530 0.4871 -0.0045 0.062 Uiso 1 1 calc R . .
H49C H 0.2864 0.4024 -0.0182 0.062 Uiso 1 1 calc R . .


_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 2.3308(12) . ?
Br2 Ni2 2.3316(12) . ?
Ni1 Br1 2.3309(12) 2_656 ?
Ni1 N1 2.034(5) 2_656 ?
Ni1 N1 2.034(5) . ?
Ni2 Br2 2.3316(12) 2 ?
Ni2 N2 2.015(5) 2 ?
Ni2 N2 2.015(5) . ?
N1 C4 1.421(7) . ?
N1 C23 1.297(8) . ?
N2 C38 1.500(7) . ?
N2 C48 1.271(8) . ?
C1 C2 1.373(13) . ?
C1 C6 1.413(9) . ?
C1A C3 1.417(13) . ?
C1A C5 1.326(12) . ?
C2 C3 1.354(14) . ?
C4 C9 1.423(8) . ?
C4 C13 1.412(8) . ?
C5 C6 1.382(11) . ?
C6 C7 1.533(10) . ?
C7 C8 1.540(10) . ?
C7 C9 1.537(9) . ?
C9 C10 1.395(8) . ?
C10 C11 1.384(9) . ?
C11 C12 1.363(9) . ?
C11 C14 1.507(8) . ?
C12 C13 1.400(8) . ?
C13 C15 1.508(8) . ?
C15 C16 1.511(10) . ?
C15 C17 1.474(10) . ?
C17 C18 1.429(10) . ?
C17 C22 1.406(9) . ?
C18 C19 1.395(11) . ?
C19 C20 1.372(11) . ?
C20 C21 1.367(13) . ?
C21 C22 1.398(13) . ?
C23 C23 1.514(11) 2_656 ?
C23 C24 1.486(8) . ?
C25 C26 1.371(13) . ?
C25 C30 1.375(10) . ?
C26 C27 1.361(14) . ?
C27 C28 1.368(12) . ?
C28 C29 1.366(11) . ?
C29 C30 1.347(11) . ?
C30 C31 1.558(10) . ?
C31 C32 1.550(11) . ?
C31 C33 1.544(8) . ?
C33 C34 1.383(9) . ?
C33 C38 1.409(9) . ?
C34 C35 1.424(10) . ?
C35 C36 1.365(10) . ?
C35 C39 1.528(8) . ?
C36 C37 1.399(8) . ?
C37 C38 1.379(9) . ?
C37 C40 1.528(9) . ?
C40 C41 1.530(10) . ?
C40 C42 1.515(10) . ?
C42 C43 1.384(11) . ?
C42 C47 1.363(10) . ?
C43 C44 1.423(12) . ?
C44 C45 1.323(12) . ?
C45 C46 1.382(14) . ?
C46 C47 1.397(13) . ?
C48 C48 1.514(11) 2 ?
C48 C49 1.489(9) . ?

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
Br1 Ni1 Br1 117.30(9) . 2_656 ?
N1 Ni1 Br1 112.14(14) 2_656 . ?
N1 Ni1 Br1 114.40(14) . . ?
N1 Ni1 Br1 112.14(14) . 2_656 ?
N1 Ni1 Br1 114.40(14) 2_656 2_656 ?
N1 Ni1 N1 81.2(3) 2_656 . ?
Br2 Ni2 Br2 117.11(9) 2 . ?
N2 Ni2 Br2 114.18(15) 2 2 ?
N2 Ni2 Br2 112.55(14) . 2 ?
N2 Ni2 Br2 114.18(15) . . ?
N2 Ni2 Br2 112.55(14) 2 . ?
N2 Ni2 N2 81.1(3) . 2 ?
C4 N1 Ni1 124.5(4) . . ?
C23 N1 Ni1 113.4(4) . . ?
C23 N1 C4 122.0(5) . . ?
C38 N2 Ni2 129.2(4) . . ?
C48 N2 Ni2 113.7(4) . . ?
C48 N2 C38 117.1(5) . . ?
C2 C1 C6 120.6(9) . . ?
C5 C1A C3 120.5(9) . . ?
C3 C2 C1 121.4(8) . . ?
C2 C3 C1A 118.0(9) . . ?
N1 C4 C9 119.2(5) . . ?
C13 C4 N1 120.6(5) . . ?
C13 C4 C9 119.9(5) . . ?
C1A C5 C6 123.0(8) . . ?
C1 C6 C7 122.2(7) . . ?
C5 C6 C1 116.4(8) . . ?
C5 C6 C7 121.4(6) . . ?
C6 C7 C8 114.4(6) . . ?
C6 C7 C9 111.3(6) . . ?
C9 C7 C8 108.3(6) . . ?
C4 C9 C7 124.2(5) . . ?
C10 C9 C4 118.6(6) . . ?
C10 C9 C7 117.1(5) . . ?
C11 C10 C9 120.9(6) . . ?
C10 C11 C14 119.6(6) . . ?
C12 C11 C10 120.2(6) . . ?
C12 C11 C14 119.2(6) . . ?
C11 C12 C13 121.5(6) . . ?
C4 C13 C15 121.1(5) . . ?
C12 C13 C4 118.6(6) . . ?
C12 C13 C15 120.3(6) . . ?
C13 C15 C16 114.1(6) . . ?
C17 C15 C13 112.9(6) . . ?
C17 C15 C16 110.4(6) . . ?
C18 C17 C15 122.7(6) . . ?
C22 C17 C15 121.2(7) . . ?
C22 C17 C18 116.1(7) . . ?
C19 C18 C17 121.5(7) . . ?
C20 C19 C18 120.0(8) . . ?
C21 C20 C19 120.2(9) . . ?
C20 C21 C22 121.0(8) . . ?
C21 C22 C17 121.1(8) . . ?
N1 C23 C23 115.8(3) . 2_656 ?
N1 C23 C24 125.4(5) . . ?
C24 C23 C23 118.8(3) . 2_656 ?
C26 C25 C30 121.0(8) . . ?
C27 C26 C25 119.4(8) . . ?
C26 C27 C28 119.4(9) . . ?
C29 C28 C27 120.8(9) . . ?
C30 C29 C28 120.4(8) . . ?
C25 C30 C31 118.2(7) . . ?
C29 C30 C25 119.0(8) . . ?
C29 C30 C31 122.7(7) . . ?
C32 C31 C30 110.0(6) . . ?
C33 C31 C30 112.2(6) . . ?
C33 C31 C32 111.6(6) . . ?
C34 C33 C31 120.7(6) . . ?
C34 C33 C38 117.5(6) . . ?
C38 C33 C31 121.6(6) . . ?
C33 C34 C35 122.2(6) . . ?
C34 C35 C39 121.1(7) . . ?
C36 C35 C34 115.8(6) . . ?
C36 C35 C39 121.5(6) . . ?
C35 C36 C37 124.5(6) . . ?
C36 C37 C40 118.8(6) . . ?
C38 C37 C36 116.6(6) . . ?
C38 C37 C40 124.6(6) . . ?
C33 C38 N2 117.1(5) . . ?
C37 C38 N2 120.1(6) . . ?
C37 C38 C33 122.3(5) . . ?
C37 C40 C41 109.3(6) . . ?
C42 C40 C37 110.9(6) . . ?
C42 C40 C41 113.1(6) . . ?
C43 C42 C40 118.7(6) . . ?
C47 C42 C40 123.8(7) . . ?
C47 C42 C43 117.5(8) . . ?
C42 C43 C44 120.7(8) . . ?
C45 C44 C43 120.4(9) . . ?
C44 C45 C46 119.7(9) . . ?
C45 C46 C47 120.3(8) . . ?
C42 C47 C46 121.2(9) . . ?
N2 C48 C48 115.7(3) . 2 ?
N2 C48 C49 127.0(5) . . ?
C49 C48 C48 117.2(3) . 2 ?

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_170908a
_database_code_depnum_ccdc_archive 'CCDC 1576349'
_audit_update_record             
;
2017-09-23 deposited with the CCDC.
2017-11-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        (MeN?N)NiBr2
_chemical_name_common            ?
_chemical_melting_point          287
_chemical_formula_moiety         ?
_chemical_formula_sum            'C45 H42 Br2 N2 Ni'
_chemical_formula_weight         829.34

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'
Br Br -0.2901 2.4595 '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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/n

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

_cell_length_a                   9.1819(9)
_cell_length_b                   23.1568(19)
_cell_length_c                   19.0157(16)
_cell_angle_alpha                90.00
_cell_angle_beta                 101.497(3)
_cell_angle_gamma                90.00
_cell_volume                     3962.1(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    2380
_cell_measurement_theta_min      2.429
_cell_measurement_theta_max      28.799

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.390
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1696
_exptl_absorpt_coefficient_mu    2.539
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5472
_exptl_absorpt_correction_T_max  0.8835
_exptl_absorpt_process_details   sadabs
_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            18723
_diffrn_reflns_av_R_equivalents  0.1545
_diffrn_reflns_av_sigmaI/netI    0.2827
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.43
_diffrn_reflns_theta_max         25.02
_reflns_number_total             6939
_reflns_number_gt                2506
_reflns_threshold_expression     >2sigma(I)

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

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0714P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6939
_refine_ls_number_parameters     456
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2249
_refine_ls_R_factor_gt           0.1136
_refine_ls_wR_factor_ref         0.2418
_refine_ls_wR_factor_gt          0.2199
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_restrained_S_all      1.098
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni Ni 0.57697(18) 0.67781(7) 0.69666(9) 0.0375(5) Uani 1 1 d . . .
Br1 Br 0.77741(17) 0.63116(7) 0.66429(9) 0.0612(6) Uani 1 1 d . . .
Br2 Br 0.61184(17) 0.75121(7) 0.78095(9) 0.0581(5) Uani 1 1 d . . .
N1 N 0.4068(11) 0.6918(4) 0.6158(5) 0.032(3) Uani 1 1 d . . .
N2 N 0.4338(12) 0.6247(4) 0.7232(6) 0.032(3) Uani 1 1 d . . .
C1 C 0.1444(14) 0.6662(5) 0.5655(7) 0.040(4) Uani 1 1 d . . .
H1A H 0.1484 0.6983 0.5341 0.061 Uiso 1 1 calc R . .
H1B H 0.0639 0.6715 0.5902 0.061 Uiso 1 1 calc R . .
H1C H 0.1291 0.6312 0.5379 0.061 Uiso 1 1 calc R . .
C2 C 0.2891(15) 0.6622(6) 0.6196(7) 0.038(4) Uani 1 1 d . . .
C3 C 0.3118(15) 0.6220(6) 0.6800(7) 0.034(4) Uani 1 1 d . . .
C4 C 0.1801(14) 0.5834(6) 0.6863(7) 0.049(4) Uani 1 1 d . . .
H4A H 0.2096 0.5564 0.7249 0.073 Uiso 1 1 calc R . .
H4B H 0.1479 0.5627 0.6422 0.073 Uiso 1 1 calc R . .
H4C H 0.0999 0.6068 0.6959 0.073 Uiso 1 1 calc R . .
C5 C 0.4069(13) 0.7332(6) 0.5577(7) 0.032(4) Uani 1 1 d . . .
C6 C 0.4531(14) 0.7141(6) 0.4959(7) 0.035(4) Uani 1 1 d . . .
C7 C 0.4481(14) 0.7529(6) 0.4409(7) 0.041(4) Uani 1 1 d . . .
H7 H 0.4773 0.7407 0.3992 0.049 Uiso 1 1 calc R . .
C8 C 0.4031(14) 0.8076(6) 0.4447(7) 0.035(4) Uani 1 1 d . . .
C9 C 0.3625(13) 0.8267(6) 0.5074(7) 0.035(3) Uani 1 1 d . . .
H9 H 0.3343 0.8649 0.5116 0.042 Uiso 1 1 calc R . .
C10 C 0.3642(14) 0.7881(6) 0.5641(7) 0.039(4) Uani 1 1 d . . .
C11 C 0.3975(14) 0.8500(5) 0.3851(7) 0.044(4) Uani 1 1 d . . .
H11A H 0.4861 0.8731 0.3940 0.066 Uiso 1 1 calc R . .
H11B H 0.3123 0.8745 0.3824 0.066 Uiso 1 1 calc R . .
H11C H 0.3906 0.8297 0.3406 0.066 Uiso 1 1 calc R . .
C12 C 0.5090(15) 0.6526(6) 0.4913(8) 0.043(4) Uani 1 1 d . . .
H12 H 0.5676 0.6433 0.5389 0.051 Uiso 1 1 calc R . .
C13 C 0.6134(16) 0.6472(6) 0.4392(8) 0.044(4) Uani 1 1 d . . .
C14 C 0.5779(17) 0.6197(6) 0.3759(8) 0.055(4) Uani 1 1 d . . .
H14 H 0.4870 0.6011 0.3620 0.066 Uiso 1 1 calc R . .
C15 C 0.6850(18) 0.6203(7) 0.3308(9) 0.064(5) Uani 1 1 d . . .
H15 H 0.6629 0.6008 0.2873 0.077 Uiso 1 1 calc R . .
C16 C 0.8140(19) 0.6473(7) 0.3480(9) 0.065(5) Uani 1 1 d . . .
H16 H 0.8807 0.6469 0.3170 0.077 Uiso 1 1 calc R . .
C17 C 0.8480(17) 0.6761(7) 0.4127(9) 0.067(5) Uani 1 1 d . . .
H17 H 0.9366 0.6964 0.4260 0.080 Uiso 1 1 calc R . .
C18 C 0.7500(17) 0.6739(6) 0.4552(8) 0.059(5) Uani 1 1 d . . .
H18 H 0.7756 0.6920 0.4996 0.071 Uiso 1 1 calc R . .
C19 C 0.3857(17) 0.6075(6) 0.4751(9) 0.043(4) Uani 1 1 d . . .
C20 C 0.2693(18) 0.6140(6) 0.4198(8) 0.053(4) Uani 1 1 d . . .
H20 H 0.2631 0.6465 0.3907 0.063 Uiso 1 1 calc R . .
C21 C 0.1546(18) 0.5707(8) 0.4060(9) 0.062(5) Uani 1 1 d . . .
H21 H 0.0724 0.5747 0.3688 0.074 Uiso 1 1 calc R . .
C22 C 0.172(2) 0.5243(7) 0.4491(10) 0.062(5) Uani 1 1 d . . .
H22 H 0.1006 0.4952 0.4400 0.074 Uiso 1 1 calc R . .
C23 C 0.284(2) 0.5176(7) 0.5033(10) 0.058(5) Uani 1 1 d . . .
H23 H 0.2898 0.4845 0.5314 0.070 Uiso 1 1 calc R . .
C24 C 0.3938(16) 0.5594(7) 0.5191(8) 0.047(4) Uani 1 1 d . . .
H24 H 0.4715 0.5552 0.5584 0.056 Uiso 1 1 calc R . .
C25 C 0.3134(14) 0.8096(6) 0.6299(7) 0.041(4) Uani 1 1 d . . .
H25 H 0.3621 0.7850 0.6696 0.049 Uiso 1 1 calc R . .
C26 C 0.3636(16) 0.8708(7) 0.6502(8) 0.046(4) Uani 1 1 d . . .
C27 C 0.5093(17) 0.8806(7) 0.6745(8) 0.051(4) Uani 1 1 d . . .
H27 H 0.5761 0.8504 0.6745 0.061 Uiso 1 1 calc R . .
C28 C 0.5621(18) 0.9335(7) 0.6990(8) 0.058(5) Uani 1 1 d . . .
H28 H 0.6613 0.9382 0.7210 0.070 Uiso 1 1 calc R . .
C29 C 0.465(2) 0.9798(7) 0.6906(9) 0.060(5) Uani 1 1 d . . .
H29 H 0.5001 1.0167 0.7042 0.072 Uiso 1 1 calc R . .
C30 C 0.329(2) 0.9716(7) 0.6640(9) 0.063(5) Uani 1 1 d . . .
H30 H 0.2648 1.0032 0.6572 0.076 Uiso 1 1 calc R . .
C31 C 0.2734(17) 0.9188(7) 0.6453(8) 0.050(4) Uani 1 1 d . . .
H31 H 0.1717 0.9146 0.6287 0.060 Uiso 1 1 calc R . .
C32 C 0.1490(16) 0.8020(6) 0.6249(8) 0.045(4) Uani 1 1 d . . .
C33 C 0.0991(17) 0.7841(6) 0.6880(8) 0.054(4) Uani 1 1 d . . .
H33 H 0.1686 0.7757 0.7294 0.065 Uiso 1 1 calc R . .
C34 C -0.0514(19) 0.7789(7) 0.6887(10) 0.062(5) Uani 1 1 d . . .
H34 H -0.0845 0.7676 0.7297 0.074 Uiso 1 1 calc R . .
C35 C -0.1485(19) 0.7913(7) 0.6264(11) 0.068(5) Uani 1 1 d . . .
H35 H -0.2500 0.7897 0.6257 0.082 Uiso 1 1 calc R . .
C36 C -0.1008(17) 0.8063(6) 0.5638(9) 0.062(5) Uani 1 1 d . . .
H36 H -0.1695 0.8126 0.5214 0.074 Uiso 1 1 calc R . .
C37 C 0.0459(17) 0.8117(6) 0.5652(9) 0.053(4) Uani 1 1 d . . .
H37 H 0.0768 0.8224 0.5234 0.064 Uiso 1 1 calc R . .
C38 C 0.4576(15) 0.5902(6) 0.7879(8) 0.039(4) Uani 1 1 d . . .
C39 C 0.5368(16) 0.5392(7) 0.7855(8) 0.048(4) Uani 1 1 d . . .
C40 C 0.5760(16) 0.5093(7) 0.8517(9) 0.057(5) Uani 1 1 d . . .
H40 H 0.6265 0.4744 0.8540 0.068 Uiso 1 1 calc R . .
C41 C 0.5405(18) 0.5313(8) 0.9102(9) 0.064(5) Uani 1 1 d . . .
H41 H 0.5680 0.5118 0.9536 0.077 Uiso 1 1 calc R . .
C42 C 0.4682(18) 0.5795(8) 0.9083(8) 0.057(5) Uani 1 1 d . . .
H42 H 0.4448 0.5924 0.9510 0.068 Uiso 1 1 calc R . .
C43 C 0.4242(15) 0.6123(7) 0.8498(9) 0.047(4) Uani 1 1 d . . .
C44 C 0.5600(16) 0.5129(6) 0.7173(8) 0.055(4) Uani 1 1 d . . .
H44A H 0.4716 0.5175 0.6811 0.083 Uiso 1 1 calc R . .
H44B H 0.5816 0.4726 0.7246 0.083 Uiso 1 1 calc R . .
H44C H 0.6416 0.5317 0.7021 0.083 Uiso 1 1 calc R . .
C45 C 0.3348(17) 0.6659(6) 0.8486(8) 0.070(5) Uani 1 1 d . . .
H45A H 0.2519 0.6588 0.8712 0.104 Uiso 1 1 calc R . .
H45B H 0.2989 0.6777 0.7997 0.104 Uiso 1 1 calc R . .
H45C H 0.3956 0.6960 0.8739 0.104 Uiso 1 1 calc R . .


_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
Ni N2 1.940(10) . ?
Ni N1 1.988(11) . ?
Ni Br2 2.314(2) . ?
Ni Br1 2.320(2) . ?
N1 C2 1.294(15) . ?
N1 C5 1.463(14) . ?
N2 C3 1.252(15) . ?
N2 C38 1.445(15) . ?
C1 C2 1.512(17) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 C3 1.462(17) . ?
C3 C4 1.527(15) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 C10 1.343(16) . ?
C5 C6 1.398(15) . ?
C6 C7 1.374(17) . ?
C6 C12 1.522(17) . ?
C7 C8 1.338(16) . ?
C7 H7 0.9300 . ?
C8 C9 1.391(15) . ?
C8 C11 1.492(16) . ?
C9 C10 1.397(16) . ?
C9 H9 0.9300 . ?
C10 C25 1.505(16) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 C13 1.514(16) . ?
C12 C19 1.527(18) . ?
C12 H12 0.9800 . ?
C13 C14 1.343(18) . ?
C13 C18 1.377(18) . ?
C14 C15 1.428(17) . ?
C14 H14 0.9300 . ?
C15 C16 1.32(2) . ?
C15 H15 0.9300 . ?
C16 C17 1.380(19) . ?
C16 H16 0.9300 . ?
C17 C18 1.325(18) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 C20 1.35(2) . ?
C19 C24 1.386(18) . ?
C20 C21 1.440(19) . ?
C20 H20 0.9300 . ?
C21 C22 1.342(19) . ?
C21 H21 0.9300 . ?
C22 C23 1.31(2) . ?
C22 H22 0.9300 . ?
C23 C24 1.386(18) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 C32 1.504(17) . ?
C25 C26 1.516(17) . ?
C25 H25 0.9800 . ?
C26 C27 1.344(18) . ?
C26 C31 1.379(17) . ?
C27 C28 1.364(17) . ?
C27 H27 0.9300 . ?
C28 C29 1.382(19) . ?
C28 H28 0.9300 . ?
C29 C30 1.27(2) . ?
C29 H29 0.9300 . ?
C30 C31 1.344(18) . ?
C30 H30 0.9300 . ?
C31 H31 0.9300 . ?
C32 C37 1.344(18) . ?
C32 C33 1.430(17) . ?
C33 C34 1.390(19) . ?
C33 H33 0.9300 . ?
C34 C35 1.36(2) . ?
C34 H34 0.9300 . ?
C35 C36 1.392(19) . ?
C35 H35 0.9300 . ?
C36 C37 1.347(18) . ?
C36 H36 0.9300 . ?
C37 H37 0.9300 . ?
C38 C43 1.373(17) . ?
C38 C39 1.394(17) . ?
C39 C40 1.419(18) . ?
C39 C44 1.486(17) . ?
C40 C41 1.321(19) . ?
C40 H40 0.9300 . ?
C41 C42 1.295(19) . ?
C41 H41 0.9300 . ?
C42 C43 1.340(18) . ?
C42 H42 0.9300 . ?
C43 C45 1.488(18) . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?

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 Ni N1 80.6(4) . . ?
N2 Ni Br2 107.0(3) . . ?
N1 Ni Br2 113.2(3) . . ?
N2 Ni Br1 112.9(3) . . ?
N1 Ni Br1 114.4(3) . . ?
Br2 Ni Br1 121.20(9) . . ?
C2 N1 C5 121.0(11) . . ?
C2 N1 Ni 114.0(9) . . ?
C5 N1 Ni 124.9(8) . . ?
C3 N2 C38 119.7(11) . . ?
C3 N2 Ni 115.2(9) . . ?
C38 N2 Ni 125.2(9) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 C3 113.1(12) . . ?
N1 C2 C1 124.1(12) . . ?
C3 C2 C1 122.8(12) . . ?
N2 C3 C2 116.9(12) . . ?
N2 C3 C4 126.6(12) . . ?
C2 C3 C4 116.4(13) . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C10 C5 C6 121.3(12) . . ?
C10 C5 N1 120.5(11) . . ?
C6 C5 N1 118.2(11) . . ?
C7 C6 C5 117.6(12) . . ?
C7 C6 C12 121.9(12) . . ?
C5 C6 C12 120.5(12) . . ?
C8 C7 C6 122.8(13) . . ?
C8 C7 H7 118.6 . . ?
C6 C7 H7 118.6 . . ?
C7 C8 C9 119.0(13) . . ?
C7 C8 C11 123.1(12) . . ?
C9 C8 C11 117.9(12) . . ?
C8 C9 C10 119.7(12) . . ?
C8 C9 H9 120.2 . . ?
C10 C9 H9 120.2 . . ?
C5 C10 C9 119.5(12) . . ?
C5 C10 C25 122.2(12) . . ?
C9 C10 C25 118.3(12) . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C12 C6 112.4(11) . . ?
C13 C12 C19 110.6(11) . . ?
C6 C12 C19 114.0(11) . . ?
C13 C12 H12 106.4 . . ?
C6 C12 H12 106.4 . . ?
C19 C12 H12 106.4 . . ?
C14 C13 C18 117.3(13) . . ?
C14 C13 C12 123.6(14) . . ?
C18 C13 C12 119.1(14) . . ?
C13 C14 C15 117.4(15) . . ?
C13 C14 H14 121.3 . . ?
C15 C14 H14 121.3 . . ?
C16 C15 C14 123.2(16) . . ?
C16 C15 H15 118.4 . . ?
C14 C15 H15 118.4 . . ?
C15 C16 C17 118.8(15) . . ?
C15 C16 H16 120.6 . . ?
C17 C16 H16 120.6 . . ?
C18 C17 C16 117.7(17) . . ?
C18 C17 H17 121.2 . . ?
C16 C17 H17 121.2 . . ?
C17 C18 C13 125.6(16) . . ?
C17 C18 H18 117.2 . . ?
C13 C18 H18 117.2 . . ?
C20 C19 C24 119.9(14) . . ?
C20 C19 C12 121.4(15) . . ?
C24 C19 C12 118.7(15) . . ?
C19 C20 C21 120.1(15) . . ?
C19 C20 H20 119.9 . . ?
C21 C20 H20 119.9 . . ?
C22 C21 C20 116.9(16) . . ?
C22 C21 H21 121.5 . . ?
C20 C21 H21 121.5 . . ?
C23 C22 C21 123.6(17) . . ?
C23 C22 H22 118.2 . . ?
C21 C22 H22 118.2 . . ?
C22 C23 C24 120.7(17) . . ?
C22 C23 H23 119.7 . . ?
C24 C23 H23 119.7 . . ?
C19 C24 C23 118.7(15) . . ?
C19 C24 H24 120.6 . . ?
C23 C24 H24 120.6 . . ?
C32 C25 C10 112.4(11) . . ?
C32 C25 C26 112.1(11) . . ?
C10 C25 C26 113.0(11) . . ?
C32 C25 H25 106.2 . . ?
C10 C25 H25 106.2 . . ?
C26 C25 H25 106.2 . . ?
C27 C26 C31 115.4(14) . . ?
C27 C26 C25 118.5(14) . . ?
C31 C26 C25 126.1(14) . . ?
C26 C27 C28 122.1(15) . . ?
C26 C27 H27 119.0 . . ?
C28 C27 H27 119.0 . . ?
C27 C28 C29 118.7(16) . . ?
C27 C28 H28 120.6 . . ?
C29 C28 H28 120.6 . . ?
C30 C29 C28 119.4(17) . . ?
C30 C29 H29 120.3 . . ?
C28 C29 H29 120.3 . . ?
C29 C30 C31 122.2(17) . . ?
C29 C30 H30 118.9 . . ?
C31 C30 H30 118.9 . . ?
C30 C31 C26 121.7(15) . . ?
C30 C31 H31 119.1 . . ?
C26 C31 H31 119.1 . . ?
C37 C32 C33 117.9(13) . . ?
C37 C32 C25 124.3(13) . . ?
C33 C32 C25 117.8(14) . . ?
C34 C33 C32 121.2(15) . . ?
C34 C33 H33 119.4 . . ?
C32 C33 H33 119.4 . . ?
C35 C34 C33 117.0(15) . . ?
C35 C34 H34 121.5 . . ?
C33 C34 H34 121.5 . . ?
C34 C35 C36 122.2(15) . . ?
C34 C35 H35 118.9 . . ?
C36 C35 H35 118.9 . . ?
C37 C36 C35 119.3(16) . . ?
C37 C36 H36 120.3 . . ?
C35 C36 H36 120.3 . . ?
C32 C37 C36 122.3(15) . . ?
C32 C37 H37 118.9 . . ?
C36 C37 H37 118.9 . . ?
C43 C38 C39 123.4(14) . . ?
C43 C38 N2 120.2(13) . . ?
C39 C38 N2 115.6(12) . . ?
C38 C39 C40 115.2(14) . . ?
C38 C39 C44 122.8(14) . . ?
C40 C39 C44 121.4(14) . . ?
C41 C40 C39 119.8(16) . . ?
C41 C40 H40 120.1 . . ?
C39 C40 H40 120.1 . . ?
C42 C41 C40 121.3(17) . . ?
C42 C41 H41 119.4 . . ?
C40 C41 H41 119.4 . . ?
C41 C42 C43 125.4(16) . . ?
C41 C42 H42 117.3 . . ?
C43 C42 H42 117.3 . . ?
C42 C43 C38 114.8(14) . . ?
C42 C43 C45 124.1(15) . . ?
C38 C43 C45 120.9(14) . . ?
C39 C44 H44A 109.5 . . ?
C39 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C39 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
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 . . ?

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
N2 Ni N1 C2 1.3(9) . . . . ?
Br2 Ni N1 C2 -103.2(9) . . . . ?
Br1 Ni N1 C2 112.2(8) . . . . ?
N2 Ni N1 C5 178.8(9) . . . . ?
Br2 Ni N1 C5 74.2(9) . . . . ?
Br1 Ni N1 C5 -70.3(9) . . . . ?
N1 Ni N2 C3 2.3(9) . . . . ?
Br2 Ni N2 C3 113.8(9) . . . . ?
Br1 Ni N2 C3 -110.4(9) . . . . ?
N1 Ni N2 C38 -176.7(10) . . . . ?
Br2 Ni N2 C38 -65.1(10) . . . . ?
Br1 Ni N2 C38 70.7(10) . . . . ?
C5 N1 C2 C3 178.3(10) . . . . ?
Ni N1 C2 C3 -4.1(13) . . . . ?
C5 N1 C2 C1 1.1(18) . . . . ?
Ni N1 C2 C1 178.7(9) . . . . ?
C38 N2 C3 C2 173.8(11) . . . . ?
Ni N2 C3 C2 -5.2(15) . . . . ?
C38 N2 C3 C4 -2(2) . . . . ?
Ni N2 C3 C4 178.9(9) . . . . ?
N1 C2 C3 N2 6.3(17) . . . . ?
C1 C2 C3 N2 -176.5(12) . . . . ?
N1 C2 C3 C4 -177.4(11) . . . . ?
C1 C2 C3 C4 -0.1(17) . . . . ?
C2 N1 C5 C10 87.9(16) . . . . ?
Ni N1 C5 C10 -89.4(13) . . . . ?
C2 N1 C5 C6 -92.4(14) . . . . ?
Ni N1 C5 C6 90.3(13) . . . . ?
C10 C5 C6 C7 -2.3(19) . . . . ?
N1 C5 C6 C7 178.0(11) . . . . ?
C10 C5 C6 C12 176.7(13) . . . . ?
N1 C5 C6 C12 -3.0(18) . . . . ?
C5 C6 C7 C8 1(2) . . . . ?
C12 C6 C7 C8 -178.1(12) . . . . ?
C6 C7 C8 C9 1(2) . . . . ?
C6 C7 C8 C11 180.0(12) . . . . ?
C7 C8 C9 C10 -2.2(19) . . . . ?
C11 C8 C9 C10 179.1(12) . . . . ?
C6 C5 C10 C9 1(2) . . . . ?
N1 C5 C10 C9 -178.8(11) . . . . ?
C6 C5 C10 C25 179.7(12) . . . . ?
N1 C5 C10 C25 -0.6(19) . . . . ?
C8 C9 C10 C5 0.8(19) . . . . ?
C8 C9 C10 C25 -177.5(12) . . . . ?
C7 C6 C12 C13 24.3(19) . . . . ?
C5 C6 C12 C13 -154.7(13) . . . . ?
C7 C6 C12 C19 -102.6(14) . . . . ?
C5 C6 C12 C19 78.5(17) . . . . ?
C6 C12 C13 C14 -109.7(16) . . . . ?
C19 C12 C13 C14 19(2) . . . . ?
C6 C12 C13 C18 67.1(17) . . . . ?
C19 C12 C13 C18 -164.3(14) . . . . ?
C18 C13 C14 C15 0(2) . . . . ?
C12 C13 C14 C15 177.2(13) . . . . ?
C13 C14 C15 C16 -1(2) . . . . ?
C14 C15 C16 C17 0(3) . . . . ?
C15 C16 C17 C18 2(3) . . . . ?
C16 C17 C18 C13 -3(3) . . . . ?
C14 C13 C18 C17 2(2) . . . . ?
C12 C13 C18 C17 -175.2(14) . . . . ?
C13 C12 C19 C20 -77.3(16) . . . . ?
C6 C12 C19 C20 50.5(18) . . . . ?
C13 C12 C19 C24 103.7(14) . . . . ?
C6 C12 C19 C24 -128.6(13) . . . . ?
C24 C19 C20 C21 -1(2) . . . . ?
C12 C19 C20 C21 -179.9(12) . . . . ?
C19 C20 C21 C22 -1(2) . . . . ?
C20 C21 C22 C23 2(2) . . . . ?
C21 C22 C23 C24 0(3) . . . . ?
C20 C19 C24 C23 3(2) . . . . ?
C12 C19 C24 C23 -178.3(12) . . . . ?
C22 C23 C24 C19 -2(2) . . . . ?
C5 C10 C25 C32 -89.1(16) . . . . ?
C9 C10 C25 C32 89.2(15) . . . . ?
C5 C10 C25 C26 142.7(14) . . . . ?
C9 C10 C25 C26 -39.0(17) . . . . ?
C32 C25 C26 C27 163.2(13) . . . . ?
C10 C25 C26 C27 -68.5(17) . . . . ?
C32 C25 C26 C31 -17.7(19) . . . . ?
C10 C25 C26 C31 110.6(15) . . . . ?
C31 C26 C27 C28 6(2) . . . . ?
C25 C26 C27 C28 -174.8(13) . . . . ?
C26 C27 C28 C29 -8(2) . . . . ?
C27 C28 C29 C30 4(2) . . . . ?
C28 C29 C30 C31 2(3) . . . . ?
C29 C30 C31 C26 -4(3) . . . . ?
C27 C26 C31 C30 0(2) . . . . ?
C25 C26 C31 C30 -179.3(14) . . . . ?
C10 C25 C32 C37 -40.6(19) . . . . ?
C26 C25 C32 C37 88.1(17) . . . . ?
C10 C25 C32 C33 140.3(13) . . . . ?
C26 C25 C32 C33 -91.1(15) . . . . ?
C37 C32 C33 C34 -3(2) . . . . ?
C25 C32 C33 C34 176.7(13) . . . . ?
C32 C33 C34 C35 1(2) . . . . ?
C33 C34 C35 C36 2(3) . . . . ?
C34 C35 C36 C37 -3(3) . . . . ?
C33 C32 C37 C36 2(2) . . . . ?
C25 C32 C37 C36 -177.5(13) . . . . ?
C35 C36 C37 C32 1(2) . . . . ?
C3 N2 C38 C43 -90.7(16) . . . . ?
Ni N2 C38 C43 88.1(14) . . . . ?
C3 N2 C38 C39 99.3(15) . . . . ?
Ni N2 C38 C39 -81.8(14) . . . . ?
C43 C38 C39 C40 3(2) . . . . ?
N2 C38 C39 C40 172.4(12) . . . . ?
C43 C38 C39 C44 174.1(13) . . . . ?
N2 C38 C39 C44 -16.3(19) . . . . ?
C38 C39 C40 C41 -2(2) . . . . ?
C44 C39 C40 C41 -173.2(15) . . . . ?
C39 C40 C41 C42 1(3) . . . . ?
C40 C41 C42 C43 -1(3) . . . . ?
C41 C42 C43 C38 2(2) . . . . ?
C41 C42 C43 C45 176.8(16) . . . . ?
C39 C38 C43 C42 -3(2) . . . . ?
N2 C38 C43 C42 -171.9(13) . . . . ?
C39 C38 C43 C45 -177.9(13) . . . . ?
N2 C38 C43 C45 13(2) . . . . ?

# SQUEEZE RESULTS (APPEND TO CIF)
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.000 0.500 0.000 122.2 18.6
2 0.500 0.000 0.500 122.2 18.6
_platon_squeeze_details          
;
;


_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         0.885
_refine_diff_density_min         -1.344
_refine_diff_density_rms         0.156
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_170907g
_database_code_depnum_ccdc_archive 'CCDC 1576125'
_audit_update_record             
;
2017-09-23 deposited with the CCDC.
2017-11-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        '(i-PrN?N)NiBr2 '
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C49 H49 Br2 N2 Ni'
_chemical_formula_weight         884.43

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'
Br Br -0.2901 2.4595 '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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

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

_cell_length_a                   25.465(2)
_cell_length_b                   17.0368(17)
_cell_length_c                   22.342(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 115.936(4)
_cell_angle_gamma                90.00
_cell_volume                     8716.6(14)
_cell_formula_units_Z            8
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    7437
_cell_measurement_theta_min      2.396
_cell_measurement_theta_max      23.936

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.348
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3640
_exptl_absorpt_coefficient_mu    2.313
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5846
_exptl_absorpt_correction_T_max  0.7688
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            15356
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.1317
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.35
_diffrn_reflns_theta_max         25.02
_reflns_number_total             15356
_reflns_number_gt                7209
_reflns_threshold_expression     >2sigma(I)

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

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         15356
_refine_ls_number_parameters     988
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1844
_refine_ls_R_factor_gt           0.1324
_refine_ls_wR_factor_ref         0.3770
_refine_ls_wR_factor_gt          0.3405
_refine_ls_goodness_of_fit_ref   1.132
_refine_ls_restrained_S_all      1.132
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.50918(11) 0.21708(13) 0.25702(11) 0.0387(7) Uani 1 1 d . . .
Ni2 Ni 0.00781(11) 0.28255(11) 0.25082(10) 0.0338(6) Uani 1 1 d . . .
Br1 Br 0.41958(10) 0.27894(14) 0.19734(12) 0.0618(8) Uani 1 1 d . . .
Br2 Br 0.59166(10) 0.29740(13) 0.30182(12) 0.0612(7) Uani 1 1 d . . .
Br3 Br 0.09079(10) 0.20373(12) 0.28886(12) 0.0593(7) Uani 1 1 d . . .
Br4 Br -0.08195(10) 0.21919(12) 0.21996(12) 0.0546(7) Uani 1 1 d . . .
N1 N 0.5092(6) 0.1370(7) 0.3235(7) 0.033(3) Uani 1 1 d . . .
N2 N 0.5134(7) 0.1174(8) 0.2098(7) 0.039(4) Uani 1 1 d . . .
N3 N 0.0068(6) 0.3641(7) 0.1851(6) 0.031(3) Uani 1 1 d . . .
N4 N 0.0095(7) 0.3808(7) 0.3021(7) 0.038(4) Uani 1 1 d . . .
C1 C 0.5045(9) -0.0077(12) 0.3374(10) 0.049(5) Uani 1 1 d . . .
H1A H 0.5032 0.0049 0.3785 0.073 Uiso 1 1 calc R . .
H1B H 0.5382 -0.0396 0.3462 0.073 Uiso 1 1 calc R . .
H1C H 0.4699 -0.0360 0.3092 0.073 Uiso 1 1 calc R . .
C2 C 0.5082(8) 0.0675(10) 0.3028(9) 0.036(4) Uani 1 1 d . . .
C3 C 0.5127(9) 0.0590(11) 0.2368(9) 0.043(5) Uani 1 1 d . . .
C4 C 0.5153(10) -0.0263(10) 0.2143(11) 0.058(6) Uani 1 1 d . . .
H4A H 0.4912 -0.0308 0.1673 0.087 Uiso 1 1 calc R . .
H4B H 0.5014 -0.0616 0.2377 0.087 Uiso 1 1 calc R . .
H4C H 0.5549 -0.0393 0.2239 0.087 Uiso 1 1 calc R . .
C5 C 0.5060(7) 0.1496(9) 0.3852(8) 0.027(4) Uani 1 1 d . . .
C6 C 0.4510(8) 0.1603(9) 0.3865(8) 0.037(4) Uani 1 1 d . . .
C7 C 0.4519(8) 0.1696(9) 0.4508(8) 0.037(4) Uani 1 1 d . . .
H7 H 0.4168 0.1754 0.4536 0.044 Uiso 1 1 calc R . .
C8 C 0.5049(7) 0.1704(8) 0.5102(8) 0.030(4) Uani 1 1 d . . .
C9 C 0.5572(8) 0.1651(9) 0.5055(8) 0.040(4) Uani 1 1 d . . .
H9 H 0.5919 0.1694 0.5441 0.048 Uiso 1 1 calc R . .
C10 C 0.5597(8) 0.1531(9) 0.4426(8) 0.033(4) Uani 1 1 d . . .
C11 C 0.5032(9) 0.1786(10) 0.5768(9) 0.049(5) Uani 1 1 d . . .
H11A H 0.5413 0.1686 0.6119 0.073 Uiso 1 1 calc R . .
H11B H 0.4759 0.1415 0.5795 0.073 Uiso 1 1 calc R . .
H11C H 0.4913 0.2309 0.5812 0.073 Uiso 1 1 calc R . .
C12 C 0.3967(8) 0.1596(10) 0.3263(9) 0.037(4) Uani 1 1 d . . .
H12 H 0.4059 0.1820 0.2916 0.044 Uiso 1 1 calc R . .
C13 C 0.3706(8) 0.0781(10) 0.3008(9) 0.039(4) Uani 1 1 d . . .
C14 C 0.3656(9) 0.0249(11) 0.3450(11) 0.056(6) Uani 1 1 d . . .
H14 H 0.3779 0.0369 0.3897 0.067 Uiso 1 1 calc R . .
C15 C 0.3401(10) -0.0498(13) 0.3176(12) 0.064(6) Uani 1 1 d . . .
H15 H 0.3387 -0.0872 0.3472 0.077 Uiso 1 1 calc R . .
C16 C 0.3211(10) -0.0677(13) 0.2617(12) 0.062(6) Uani 1 1 d . . .
H16 H 0.2997 -0.1138 0.2469 0.075 Uiso 1 1 calc R . .
C17 C 0.3312(9) -0.0175(12) 0.2156(11) 0.062(6) Uani 1 1 d . . .
H17 H 0.3221 -0.0344 0.1726 0.074 Uiso 1 1 calc R . .
C18 C 0.3540(9) 0.0541(11) 0.2361(9) 0.048(5) Uani 1 1 d . . .
H18 H 0.3587 0.0880 0.2062 0.058 Uiso 1 1 calc R . .
C19 C 0.3531(10) 0.2160(12) 0.3332(11) 0.052(6) Uani 1 1 d . . .
C20 C 0.2985(9) 0.1909(13) 0.3352(10) 0.056(6) Uani 1 1 d . . .
H20 H 0.2868 0.1387 0.3305 0.067 Uiso 1 1 calc R . .
C21 C 0.2660(13) 0.2506(14) 0.3445(14) 0.077(9) Uani 1 1 d . . .
H21 H 0.2316 0.2406 0.3481 0.092 Uiso 1 1 calc R . .
C22 C 0.2898(12) 0.3341(14) 0.3487(11) 0.072(7) Uani 1 1 d . . .
H22 H 0.2649 0.3737 0.3495 0.086 Uiso 1 1 calc R . .
C23 C 0.3340(13) 0.3561(15) 0.3510(12) 0.076(7) Uani 1 1 d . . .
C24 C 0.3655(11) 0.2988(13) 0.3406(11) 0.060(7) Uani 1 1 d . . .
H24 H 0.3994 0.3146 0.3378 0.072 Uiso 1 1 calc R . .
C25 C 0.6206(8) 0.1520(9) 0.4433(9) 0.037(4) Uani 1 1 d . . .
H25 H 0.6153 0.1770 0.4016 0.044 Uiso 1 1 calc R . .
C26 C 0.6386(8) 0.0658(11) 0.4384(9) 0.041(4) Uani 1 1 d . . .
C27 C 0.6333(8) 0.0088(11) 0.4824(9) 0.046(5) Uani 1 1 d . . .
H27 H 0.6175 0.0210 0.5117 0.055 Uiso 1 1 calc R . .
C28 C 0.6549(9) -0.0723(12) 0.4783(11) 0.055(5) Uani 1 1 d . . .
H28 H 0.6522 -0.1116 0.5057 0.066 Uiso 1 1 calc R . .
C29 C 0.6764(10) -0.0882(11) 0.4392(11) 0.058(6) Uani 1 1 d . . .
H29 H 0.6896 -0.1389 0.4384 0.070 Uiso 1 1 calc R . .
C30 C 0.6815(9) -0.0282(11) 0.3940(11) 0.061(6) Uani 1 1 d . . .
H30 H 0.6968 -0.0412 0.3644 0.074 Uiso 1 1 calc R . .
C31 C 0.6630(9) 0.0476(11) 0.3966(10) 0.050(5) Uani 1 1 d . . .
H31 H 0.6672 0.0863 0.3697 0.060 Uiso 1 1 calc R . .
C32 C 0.6638(9) 0.2017(10) 0.4968(10) 0.037(5) Uani 1 1 d . . .
C33 C 0.6602(10) 0.2799(11) 0.4888(10) 0.045(5) Uani 1 1 d . . .
H33 H 0.6302 0.3013 0.4510 0.054 Uiso 1 1 calc R . .
C34 C 0.7022(10) 0.3312(12) 0.5380(12) 0.059(6) Uani 1 1 d . . .
H34 H 0.6980 0.3855 0.5353 0.071 Uiso 1 1 calc R . .
C35 C 0.7494(10) 0.2947(11) 0.5899(11) 0.054(6) Uani 1 1 d . . .
H35 H 0.7787 0.3248 0.6220 0.065 Uiso 1 1 calc R . .
C36 C 0.7523(10) 0.2137(11) 0.5933(11) 0.054(6) Uani 1 1 d . . .
H36 H 0.7841 0.1897 0.6274 0.064 Uiso 1 1 calc R . .
C37 C 0.7100(9) 0.1689(11) 0.5482(10) 0.048(5) Uani 1 1 d . . .
H37 H 0.7125 0.1146 0.5524 0.057 Uiso 1 1 calc R . .
C38 C 0.5154(10) 0.1172(10) 0.1448(10) 0.047(5) Uani 1 1 d . . .
C39 C 0.4639(9) 0.1114(11) 0.0876(10) 0.051(5) Uani 1 1 d . . .
C40 C 0.4714(11) 0.1058(12) 0.0273(11) 0.069(6) Uani 1 1 d . . .
H40 H 0.4393 0.0940 -0.0126 0.082 Uiso 1 1 calc R . .
C41 C 0.5263(11) 0.1178(12) 0.0276(12) 0.069(6) Uani 1 1 d . . .
H41 H 0.5294 0.1196 -0.0123 0.083 Uiso 1 1 calc R . .
C42 C 0.5748(11) 0.1268(11) 0.0865(10) 0.058(6) Uani 1 1 d . . .
H42 H 0.6107 0.1311 0.0854 0.070 Uiso 1 1 calc R . .
C43 C 0.5737(10) 0.1299(11) 0.1480(10) 0.050(5) Uani 1 1 d . . .
C44 C 0.4018(11) 0.1052(12) 0.0829(11) 0.066(6) Uani 1 1 d . . .
H44 H 0.4053 0.1122 0.1280 0.079 Uiso 1 1 calc R . .
C45 C 0.3742(13) 0.0244(15) 0.0589(14) 0.120(12) Uani 1 1 d . . .
H45A H 0.3345 0.0249 0.0529 0.180 Uiso 1 1 calc R . .
H45B H 0.3959 -0.0146 0.0913 0.180 Uiso 1 1 calc R . .
H45C H 0.3750 0.0122 0.0173 0.180 Uiso 1 1 calc R . .
C46 C 0.3642(13) 0.1731(15) 0.0407(12) 0.103(10) Uani 1 1 d . . .
H46A H 0.3890 0.2140 0.0382 0.154 Uiso 1 1 calc R . .
H46B H 0.3404 0.1932 0.0608 0.154 Uiso 1 1 calc R . .
H46C H 0.3395 0.1544 -0.0033 0.154 Uiso 1 1 calc R . .
C47 C 0.6270(10) 0.1358(11) 0.2065(11) 0.053(5) Uani 1 1 d . . .
H47 H 0.6186 0.1424 0.2450 0.064 Uiso 1 1 calc R . .
C48 C 0.6659(12) 0.2020(14) 0.2050(12) 0.081(8) Uani 1 1 d . . .
H48A H 0.6754 0.1945 0.1683 0.121 Uiso 1 1 calc R . .
H48B H 0.7011 0.2024 0.2459 0.121 Uiso 1 1 calc R . .
H48C H 0.6459 0.2511 0.2000 0.121 Uiso 1 1 calc R . .
C49 C 0.6639(12) 0.0625(15) 0.2161(14) 0.090(9) Uani 1 1 d . . .
H49A H 0.6478 0.0202 0.2312 0.135 Uiso 1 1 calc R . .
H49B H 0.7032 0.0727 0.2486 0.135 Uiso 1 1 calc R . .
H49C H 0.6641 0.0484 0.1746 0.135 Uiso 1 1 calc R . .
C50 C 0.0011(8) 0.5080(10) 0.1625(8) 0.033(4) Uani 1 1 d . . .
H50A H 0.0164 0.4963 0.1311 0.050 Uiso 1 1 calc R . .
H50B H 0.0229 0.5503 0.1908 0.050 Uiso 1 1 calc R . .
H50C H -0.0392 0.5229 0.1390 0.050 Uiso 1 1 calc R . .
C51 C 0.0061(8) 0.4367(9) 0.2040(9) 0.033(4) Uani 1 1 d . . .
C52 C 0.0085(8) 0.4455(9) 0.2700(8) 0.033(4) Uani 1 1 d . . .
C53 C 0.0121(10) 0.5274(9) 0.3011(10) 0.053(6) Uani 1 1 d . . .
H53A H 0.0281 0.5225 0.3486 0.079 Uiso 1 1 calc R . .
H53B H -0.0264 0.5497 0.2843 0.079 Uiso 1 1 calc R . .
H53C H 0.0367 0.5608 0.2897 0.079 Uiso 1 1 calc R . .
C54 C 0.0055(7) 0.3478(9) 0.1180(8) 0.028(4) Uani 1 1 d . . .
C55 C 0.0577(7) 0.3426(9) 0.1137(8) 0.032(4) Uani 1 1 d . . .
C56 C 0.0579(7) 0.3335(8) 0.0529(8) 0.029(4) Uani 1 1 d . . .
H56 H 0.0931 0.3296 0.0499 0.035 Uiso 1 1 calc R . .
C57 C 0.0036(7) 0.3301(7) -0.0063(8) 0.027(3) Uani 1 1 d . . .
C58 C -0.0448(8) 0.3314(9) 0.0045(9) 0.040(4) Uani 1 1 d . . .
H58 H -0.0802 0.3271 -0.0332 0.048 Uiso 1 1 calc R . .
C59 C -0.0484(7) 0.3382(9) 0.0628(8) 0.030(4) Uani 1 1 d . . .
C60 C 0.0028(8) 0.3197(9) -0.0717(8) 0.034(4) Uani 1 1 d . . .
H60A H -0.0039 0.2654 -0.0844 0.051 Uiso 1 1 calc R . .
H60B H 0.0396 0.3359 -0.0698 0.051 Uiso 1 1 calc R . .
H60C H -0.0279 0.3510 -0.1040 0.051 Uiso 1 1 calc R . .
C61 C 0.1162(7) 0.3484(9) 0.1759(8) 0.030(4) Uani 1 1 d . . .
H61 H 0.1106 0.3250 0.2127 0.035 Uiso 1 1 calc R . .
C62 C 0.1364(8) 0.4311(10) 0.1957(9) 0.036(4) Uani 1 1 d . . .
C63 C 0.1354(8) 0.4918(10) 0.1499(9) 0.041(4) Uani 1 1 d . . .
H63 H 0.1205 0.4812 0.1046 0.049 Uiso 1 1 calc R . .
C64 C 0.1562(8) 0.5638(10) 0.1733(10) 0.046(5) Uani 1 1 d . . .
H64 H 0.1591 0.5999 0.1436 0.055 Uiso 1 1 calc R . .
C65 C 0.1732(9) 0.5872(10) 0.2370(10) 0.048(5) Uani 1 1 d . . .
H65 H 0.1857 0.6382 0.2506 0.058 Uiso 1 1 calc R . .
C66 C 0.1713(10) 0.5345(11) 0.2787(11) 0.057(6) Uani 1 1 d . . .
H66 H 0.1814 0.5508 0.3220 0.069 Uiso 1 1 calc R . .
C67 C 0.1552(8) 0.4552(10) 0.2636(9) 0.040(5) Uani 1 1 d . . .
H67 H 0.1568 0.4200 0.2962 0.048 Uiso 1 1 calc R . .
C68 C 0.1635(8) 0.3009(10) 0.1682(9) 0.034(4) Uani 1 1 d . . .
C69 C 0.2137(8) 0.3293(11) 0.1674(10) 0.045(5) Uani 1 1 d . . .
H69 H 0.2232 0.3822 0.1746 0.054 Uiso 1 1 calc R . .
C70 C 0.2531(9) 0.2726(13) 0.1544(11) 0.053(5) Uani 1 1 d . . .
H70 H 0.2860 0.2922 0.1515 0.064 Uiso 1 1 calc R . .
C71 C 0.2434(10) 0.2001(13) 0.1473(12) 0.054(6) Uani 1 1 d . . .
C72 C 0.2013(11) 0.1750(13) 0.1511(11) 0.059(6) Uani 1 1 d . . .
H72 H 0.1967 0.1209 0.1467 0.070 Uiso 1 1 calc R . .
C73 C 0.1564(9) 0.2157(11) 0.1613(10) 0.047(5) Uani 1 1 d . . .
H73 H 0.1251 0.1897 0.1634 0.056 Uiso 1 1 calc R . .
C74 C -0.1053(7) 0.3392(9) 0.0707(9) 0.036(4) Uani 1 1 d . . .
H74 H -0.0964 0.3171 0.1146 0.043 Uiso 1 1 calc R . .
C75 C -0.1298(8) 0.4197(10) 0.0687(9) 0.039(4) Uani 1 1 d . . .
C76 C -0.1436(9) 0.4399(11) 0.1192(10) 0.051(5) Uani 1 1 d . . .
H76 H -0.1357 0.4049 0.1540 0.061 Uiso 1 1 calc R . .
C77 C -0.1714(9) 0.5179(11) 0.1198(10) 0.054(5) Uani 1 1 d . . .
H77 H -0.1865 0.5293 0.1500 0.065 Uiso 1 1 calc R . .
C78 C -0.1731(10) 0.5710(11) 0.0729(11) 0.054(6) Uani 1 1 d . . .
H78 H -0.1835 0.6225 0.0763 0.064 Uiso 1 1 calc R . .
C79 C -0.1595(10) 0.5510(11) 0.0184(11) 0.056(6) Uani 1 1 d . . .
H79 H -0.1672 0.5848 -0.0171 0.067 Uiso 1 1 calc R . .
C80 C -0.1339(8) 0.4771(11) 0.0231(10) 0.050(5) Uani 1 1 d . . .
H80 H -0.1185 0.4658 -0.0068 0.060 Uiso 1 1 calc R . .
C81 C -0.1501(9) 0.2816(11) 0.0172(10) 0.042(5) Uani 1 1 d . . .
C82 C -0.1372(10) 0.2027(12) 0.0252(12) 0.053(6) Uani 1 1 d . . .
H82 H -0.1042 0.1831 0.0608 0.064 Uiso 1 1 calc R . .
C83 C -0.1777(10) 0.1536(14) -0.0245(11) 0.069(6) Uani 1 1 d . . .
H83 H -0.1707 0.0999 -0.0226 0.083 Uiso 1 1 calc R . .
C84 C -0.2291(9) 0.1844(13) -0.0775(11) 0.063(6) Uani 1 1 d . . .
H84 H -0.2547 0.1509 -0.1100 0.075 Uiso 1 1 calc R . .
C85 C -0.2400(11) 0.2578(16) -0.0804(14) 0.070(8) Uani 1 1 d . . .
H85 H -0.2744 0.2771 -0.1141 0.083 Uiso 1 1 calc R . .
C86 C -0.1994(9) 0.3116(13) -0.0315(11) 0.055(6) Uani 1 1 d . . .
H86 H -0.2071 0.3651 -0.0337 0.066 Uiso 1 1 calc R . .
C87 C 0.0103(9) 0.3825(10) 0.3704(9) 0.045(5) Uani 1 1 d . . .
C88 C 0.0675(9) 0.3770(11) 0.4242(9) 0.048(5) Uani 1 1 d . . .
C89 C 0.0680(11) 0.3767(11) 0.4849(11) 0.065(6) Uani 1 1 d . . .
H89 H 0.1042 0.3760 0.5218 0.078 Uiso 1 1 calc R . .
C90 C 0.0186(11) 0.3774(12) 0.4968(12) 0.070(7) Uani 1 1 d . . .
H90 H 0.0208 0.3704 0.5391 0.084 Uiso 1 1 calc R . .
C91 C -0.0356(11) 0.3896(12) 0.4396(11) 0.070(7) Uani 1 1 d . . .
H91 H -0.0697 0.3976 0.4443 0.084 Uiso 1 1 calc R . .
C92 C -0.0369(9) 0.3894(11) 0.3766(9) 0.045(5) Uani 1 1 d . . .
C93 C 0.1201(10) 0.3742(11) 0.4162(10) 0.061(6) Uani 1 1 d . . .
H93 H 0.1075 0.3623 0.3690 0.073 Uiso 1 1 calc R . .
C94 C 0.1608(12) 0.2986(13) 0.4566(11) 0.080(8) Uani 1 1 d . . .
H94A H 0.1838 0.3126 0.5024 0.119 Uiso 1 1 calc R . .
H94B H 0.1862 0.2843 0.4368 0.119 Uiso 1 1 calc R . .
H94C H 0.1361 0.2550 0.4541 0.119 Uiso 1 1 calc R . .
C95 C 0.1621(12) 0.4452(12) 0.4308(13) 0.082(9) Uani 1 1 d . . .
H95A H 0.1440 0.4849 0.3975 0.123 Uiso 1 1 calc R . .
H95B H 0.1977 0.4284 0.4299 0.123 Uiso 1 1 calc R . .
H95C H 0.1704 0.4663 0.4739 0.123 Uiso 1 1 calc R . .
C96 C -0.0978(10) 0.4007(12) 0.3184(10) 0.059(6) Uani 1 1 d . . .
H96 H -0.0927 0.3953 0.2776 0.071 Uiso 1 1 calc R . .
C97 C -0.1261(12) 0.4800(15) 0.3141(13) 0.094(9) Uani 1 1 d . . .
H97A H -0.1162 0.4991 0.3582 0.141 Uiso 1 1 calc R . .
H97B H -0.1677 0.4750 0.2901 0.141 Uiso 1 1 calc R . .
H97C H -0.1123 0.5163 0.2914 0.141 Uiso 1 1 calc R . .
C98 C -0.1384(11) 0.3340(15) 0.3173(12) 0.084(8) Uani 1 1 d . . .
H98A H -0.1157 0.2881 0.3374 0.126 Uiso 1 1 calc R . .
H98B H -0.1652 0.3226 0.2721 0.126 Uiso 1 1 calc R . .
H98C H -0.1598 0.3495 0.3417 0.126 Uiso 1 1 calc R . .


_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 2.018(13) . ?
Ni1 N2 2.026(13) . ?
Ni1 Br1 2.331(3) . ?
Ni1 Br2 2.334(3) . ?
Ni2 N3 2.014(12) . ?
Ni2 N4 2.019(13) . ?
Ni2 Br3 2.328(3) . ?
Ni2 Br4 2.342(3) . ?
N1 C2 1.27(2) . ?
N1 C5 1.43(2) . ?
N2 C3 1.17(2) . ?
N2 C38 1.48(2) . ?
N3 C51 1.311(19) . ?
N3 C54 1.51(2) . ?
N4 C52 1.31(2) . ?
N4 C87 1.52(2) . ?
C1 C2 1.52(2) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 C3 1.53(2) . ?
C3 C4 1.55(2) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 C10 1.41(2) . ?
C5 C6 1.43(2) . ?
C6 C7 1.43(2) . ?
C6 C12 1.45(2) . ?
C7 C8 1.42(2) . ?
C7 H7 0.9300 . ?
C8 C9 1.38(2) . ?
C8 C11 1.51(2) . ?
C9 C10 1.45(2) . ?
C9 H9 0.9300 . ?
C10 C25 1.55(2) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 C19 1.53(3) . ?
C12 C13 1.54(2) . ?
C12 H12 0.9800 . ?
C13 C18 1.38(2) . ?
C13 C14 1.39(3) . ?
C14 C15 1.44(3) . ?
C14 H14 0.9300 . ?
C15 C16 1.17(3) . ?
C15 H15 0.9300 . ?
C16 C17 1.44(3) . ?
C16 H16 0.9300 . ?
C17 C18 1.34(3) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 C24 1.44(3) . ?
C19 C20 1.47(3) . ?
C20 C21 1.38(3) . ?
C20 H20 0.9300 . ?
C21 C22 1.53(3) . ?
C21 H21 0.9300 . ?
C22 C23 1.17(3) . ?
C22 H22 0.9300 . ?
C23 C24 1.35(3) . ?
C24 H24 0.9300 . ?
C25 C32 1.48(2) . ?
C25 C26 1.56(2) . ?
C25 H25 0.9800 . ?
C26 C31 1.36(3) . ?
C26 C27 1.43(3) . ?
C27 C28 1.50(3) . ?
C27 H27 0.9300 . ?
C28 C29 1.25(3) . ?
C28 H28 0.9300 . ?
C29 C30 1.48(3) . ?
C29 H29 0.9300 . ?
C30 C31 1.38(2) . ?
C30 H30 0.9300 . ?
C31 H31 0.9300 . ?
C32 C33 1.34(2) . ?
C32 C37 1.35(3) . ?
C33 C34 1.45(3) . ?
C33 H33 0.9300 . ?
C34 C35 1.40(3) . ?
C34 H34 0.9300 . ?
C35 C36 1.38(2) . ?
C35 H35 0.9300 . ?
C36 C37 1.34(3) . ?
C36 H36 0.9300 . ?
C37 H37 0.9300 . ?
C38 C39 1.38(3) . ?
C38 C43 1.47(3) . ?
C39 C40 1.44(3) . ?
C39 C44 1.54(3) . ?
C40 C41 1.41(3) . ?
C40 H40 0.9300 . ?
C41 C42 1.36(3) . ?
C41 H41 0.9300 . ?
C42 C43 1.39(3) . ?
C42 H42 0.9300 . ?
C43 C47 1.42(3) . ?
C44 C45 1.53(3) . ?
C44 C46 1.53(3) . ?
C44 H44 0.9800 . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C47 C48 1.51(3) . ?
C47 C49 1.52(3) . ?
C47 H47 0.9800 . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C50 C51 1.50(2) . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C51 C52 1.46(2) . ?
C52 C53 1.54(2) . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C54 C55 1.38(2) . ?
C54 C59 1.40(2) . ?
C55 C56 1.37(2) . ?
C55 C61 1.53(2) . ?
C56 C57 1.44(2) . ?
C56 H56 0.9300 . ?
C57 C58 1.36(2) . ?
C57 C60 1.46(2) . ?
C58 C59 1.35(2) . ?
C58 H58 0.9300 . ?
C59 C74 1.53(2) . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?
C61 C62 1.50(2) . ?
C61 C68 1.52(2) . ?
C61 H61 0.9800 . ?
C62 C67 1.44(2) . ?
C62 C63 1.45(2) . ?
C63 C64 1.35(2) . ?
C63 H63 0.9300 . ?
C64 C65 1.36(3) . ?
C64 H64 0.9300 . ?
C65 C66 1.31(3) . ?
C65 H65 0.9300 . ?
C66 C67 1.41(2) . ?
C66 H66 0.9300 . ?
C67 H67 0.9300 . ?
C68 C69 1.37(3) . ?
C68 C73 1.46(2) . ?
C69 C70 1.51(3) . ?
C69 H69 0.9300 . ?
C70 C71 1.26(3) . ?
C70 H70 0.9300 . ?
C71 C72 1.19(3) . ?
C72 C73 1.44(3) . ?
C72 H72 0.9300 . ?
C73 H73 0.9300 . ?
C74 C75 1.50(2) . ?
C74 C81 1.58(2) . ?
C74 H74 0.9800 . ?
C75 C76 1.36(3) . ?
C75 C80 1.38(3) . ?
C76 C77 1.51(3) . ?
C76 H76 0.9300 . ?
C77 C78 1.37(3) . ?
C77 H77 0.9300 . ?
C78 C79 1.44(3) . ?
C78 H78 0.9300 . ?
C79 C80 1.40(3) . ?
C79 H79 0.9300 . ?
C80 H80 0.9300 . ?
C81 C86 1.35(3) . ?
C81 C82 1.38(3) . ?
C82 C83 1.41(3) . ?
C82 H82 0.9300 . ?
C83 C84 1.43(3) . ?
C83 H83 0.9300 . ?
C84 C85 1.28(3) . ?
C84 H84 0.9300 . ?
C85 C86 1.45(3) . ?
C85 H85 0.9300 . ?
C86 H86 0.9300 . ?
C87 C92 1.27(3) . ?
C87 C88 1.43(3) . ?
C88 C89 1.35(3) . ?
C88 C93 1.43(3) . ?
C89 C90 1.39(3) . ?
C89 H89 0.9300 . ?
C90 C91 1.43(3) . ?
C90 H90 0.9300 . ?
C91 C92 1.39(3) . ?
C91 H91 0.9300 . ?
C92 C96 1.54(3) . ?
C93 C95 1.55(3) . ?
C93 C94 1.65(3) . ?
C93 H93 0.9800 . ?
C94 H94A 0.9600 . ?
C94 H94B 0.9600 . ?
C94 H94C 0.9600 . ?
C95 H95A 0.9600 . ?
C95 H95B 0.9600 . ?
C95 H95C 0.9600 . ?
C96 C97 1.51(3) . ?
C96 C98 1.53(3) . ?
C96 H96 0.9800 . ?
C97 H97A 0.9600 . ?
C97 H97B 0.9600 . ?
C97 H97C 0.9600 . ?
C98 H98A 0.9600 . ?
C98 H98B 0.9600 . ?
C98 H98C 0.9600 . ?

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 80.4(5) . . ?
N1 Ni1 Br1 114.3(4) . . ?
N2 Ni1 Br1 110.0(5) . . ?
N1 Ni1 Br2 111.8(4) . . ?
N2 Ni1 Br2 118.2(4) . . ?
Br1 Ni1 Br2 116.90(13) . . ?
N3 Ni2 N4 80.4(5) . . ?
N3 Ni2 Br3 112.6(4) . . ?
N4 Ni2 Br3 118.7(4) . . ?
N3 Ni2 Br4 113.8(4) . . ?
N4 Ni2 Br4 109.0(4) . . ?
Br3 Ni2 Br4 117.05(11) . . ?
C2 N1 C5 119.4(14) . . ?
C2 N1 Ni1 111.6(11) . . ?
C5 N1 Ni1 128.7(10) . . ?
C3 N2 C38 121.4(16) . . ?
C3 N2 Ni1 115.4(13) . . ?
C38 N2 Ni1 123.2(11) . . ?
C51 N3 C54 119.8(13) . . ?
C51 N3 Ni2 114.4(11) . . ?
C54 N3 Ni2 125.8(9) . . ?
C52 N4 C87 121.6(13) . . ?
C52 N4 Ni2 113.3(11) . . ?
C87 N4 Ni2 125.0(10) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 C1 126.7(17) . . ?
N1 C2 C3 116.2(15) . . ?
C1 C2 C3 117.1(15) . . ?
N2 C3 C2 116.1(16) . . ?
N2 C3 C4 128.2(19) . . ?
C2 C3 C4 115.7(17) . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C10 C5 C6 123.1(15) . . ?
C10 C5 N1 116.2(13) . . ?
C6 C5 N1 120.7(15) . . ?
C5 C6 C7 116.7(16) . . ?
C5 C6 C12 121.8(15) . . ?
C7 C6 C12 121.5(16) . . ?
C8 C7 C6 122.1(16) . . ?
C8 C7 H7 118.9 . . ?
C6 C7 H7 118.9 . . ?
C9 C8 C7 118.7(15) . . ?
C9 C8 C11 121.5(16) . . ?
C7 C8 C11 119.8(15) . . ?
C8 C9 C10 122.4(16) . . ?
C8 C9 H9 118.8 . . ?
C10 C9 H9 118.8 . . ?
C5 C10 C9 116.9(15) . . ?
C5 C10 C25 125.4(14) . . ?
C9 C10 C25 117.5(15) . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C6 C12 C19 110.1(15) . . ?
C6 C12 C13 115.7(14) . . ?
C19 C12 C13 113.0(15) . . ?
C6 C12 H12 105.8 . . ?
C19 C12 H12 105.8 . . ?
C13 C12 H12 105.8 . . ?
C18 C13 C14 118.0(18) . . ?
C18 C13 C12 122.8(16) . . ?
C14 C13 C12 119.1(17) . . ?
C13 C14 C15 116(2) . . ?
C13 C14 H14 121.9 . . ?
C15 C14 H14 121.9 . . ?
C16 C15 C14 126(2) . . ?
C16 C15 H15 117.1 . . ?
C14 C15 H15 117.1 . . ?
C15 C16 C17 119(2) . . ?
C15 C16 H16 120.4 . . ?
C17 C16 H16 120.4 . . ?
C18 C17 C16 119(2) . . ?
C18 C17 H17 120.7 . . ?
C16 C17 H17 120.7 . . ?
C17 C18 C13 121.1(19) . . ?
C17 C18 H18 119.5 . . ?
C13 C18 H18 119.5 . . ?
C24 C19 C20 116.4(19) . . ?
C24 C19 C12 119.6(19) . . ?
C20 C19 C12 123.9(18) . . ?
C21 C20 C19 115(2) . . ?
C21 C20 H20 122.4 . . ?
C19 C20 H20 122.4 . . ?
C20 C21 C22 116(3) . . ?
C20 C21 H21 121.8 . . ?
C22 C21 H21 121.8 . . ?
C23 C22 C21 130(3) . . ?
C23 C22 H22 114.8 . . ?
C21 C22 H22 114.8 . . ?
C22 C23 C24 113(3) . . ?
C23 C24 C19 128(3) . . ?
C23 C24 H24 116.1 . . ?
C19 C24 H24 116.1 . . ?
C32 C25 C10 112.8(14) . . ?
C32 C25 C26 117.2(16) . . ?
C10 C25 C26 109.7(14) . . ?
C32 C25 H25 105.3 . . ?
C10 C25 H25 105.3 . . ?
C26 C25 H25 105.3 . . ?
C31 C26 C27 121.6(17) . . ?
C31 C26 C25 120.0(16) . . ?
C27 C26 C25 118.2(15) . . ?
C26 C27 C28 115.7(17) . . ?
C26 C27 H27 122.1 . . ?
C28 C27 H27 122.1 . . ?
C29 C28 C27 122(2) . . ?
C29 C28 H28 119.1 . . ?
C27 C28 H28 119.1 . . ?
C28 C29 C30 122(2) . . ?
C28 C29 H29 119.2 . . ?
C30 C29 H29 119.2 . . ?
C31 C30 C29 119(2) . . ?
C31 C30 H30 120.6 . . ?
C29 C30 H30 120.6 . . ?
C26 C31 C30 120(2) . . ?
C26 C31 H31 119.8 . . ?
C30 C31 H31 119.8 . . ?
C33 C32 C37 120.4(18) . . ?
C33 C32 C25 118.3(18) . . ?
C37 C32 C25 120.7(17) . . ?
C32 C33 C34 120.9(19) . . ?
C32 C33 H33 119.6 . . ?
C34 C33 H33 119.5 . . ?
C35 C34 C33 116.3(19) . . ?
C35 C34 H34 121.8 . . ?
C33 C34 H34 121.8 . . ?
C36 C35 C34 119.6(18) . . ?
C36 C35 H35 120.2 . . ?
C34 C35 H35 120.2 . . ?
C37 C36 C35 121.3(19) . . ?
C37 C36 H36 119.4 . . ?
C35 C36 H36 119.4 . . ?
C36 C37 C32 121.1(19) . . ?
C36 C37 H37 119.5 . . ?
C32 C37 H37 119.5 . . ?
C39 C38 C43 126.0(19) . . ?
C39 C38 N2 118.9(19) . . ?
C43 C38 N2 114.9(18) . . ?
C38 C39 C40 114(2) . . ?
C38 C39 C44 126.9(19) . . ?
C40 C39 C44 119(2) . . ?
C41 C40 C39 121(2) . . ?
C41 C40 H40 119.3 . . ?
C39 C40 H40 119.3 . . ?
C42 C41 C40 120(2) . . ?
C42 C41 H41 120.0 . . ?
C40 C41 H41 120.0 . . ?
C41 C42 C43 124(2) . . ?
C41 C42 H42 118.1 . . ?
C43 C42 H42 118.1 . . ?
C42 C43 C47 119(2) . . ?
C42 C43 C38 114(2) . . ?
C47 C43 C38 126.4(17) . . ?
C45 C44 C46 113(2) . . ?
C45 C44 C39 113(2) . . ?
C46 C44 C39 109.7(19) . . ?
C45 C44 H44 107.0 . . ?
C46 C44 H44 107.0 . . ?
C39 C44 H44 107.0 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C44 C46 H46A 109.5 . . ?
C44 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C44 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C43 C47 C48 113.9(18) . . ?
C43 C47 C49 110.8(19) . . ?
C48 C47 C49 104(2) . . ?
C43 C47 H47 109.3 . . ?
C48 C47 H47 109.3 . . ?
C49 C47 H47 109.3 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C51 C50 H50A 109.5 . . ?
C51 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C51 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
N3 C51 C52 115.1(14) . . ?
N3 C51 C50 125.0(16) . . ?
C52 C51 C50 119.9(15) . . ?
N4 C52 C51 116.8(13) . . ?
N4 C52 C53 122.0(16) . . ?
C51 C52 C53 121.2(15) . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C55 C54 C59 122.5(15) . . ?
C55 C54 N3 118.6(14) . . ?
C59 C54 N3 118.9(14) . . ?
C56 C55 C54 119.9(15) . . ?
C56 C55 C61 118.9(15) . . ?
C54 C55 C61 121.2(15) . . ?
C55 C56 C57 120.0(15) . . ?
C55 C56 H56 120.0 . . ?
C57 C56 H56 120.0 . . ?
C58 C57 C56 114.7(15) . . ?
C58 C57 C60 124.3(16) . . ?
C56 C57 C60 120.8(15) . . ?
C59 C58 C57 128.7(17) . . ?
C59 C58 H58 115.7 . . ?
C57 C58 H58 115.7 . . ?
C58 C59 C54 113.9(15) . . ?
C58 C59 C74 125.3(16) . . ?
C54 C59 C74 120.8(14) . . ?
C57 C60 H60A 109.5 . . ?
C57 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C57 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C62 C61 C68 110.3(14) . . ?
C62 C61 C55 113.6(13) . . ?
C68 C61 C55 111.6(14) . . ?
C62 C61 H61 107.0 . . ?
C68 C61 H61 107.0 . . ?
C55 C61 H61 107.0 . . ?
C67 C62 C63 115.9(15) . . ?
C67 C62 C61 119.6(15) . . ?
C63 C62 C61 124.4(16) . . ?
C64 C63 C62 119.7(17) . . ?
C64 C63 H63 120.2 . . ?
C62 C63 H63 120.2 . . ?
C63 C64 C65 124.4(19) . . ?
C63 C64 H64 117.8 . . ?
C65 C64 H64 117.8 . . ?
C66 C65 C64 116.8(18) . . ?
C66 C65 H65 121.6 . . ?
C64 C65 H65 121.6 . . ?
C65 C66 C67 126(2) . . ?
C65 C66 H66 117.1 . . ?
C67 C66 H66 117.1 . . ?
C66 C67 C62 117.0(17) . . ?
C66 C67 H67 121.5 . . ?
C62 C67 H67 121.5 . . ?
C69 C68 C73 114.9(16) . . ?
C69 C68 C61 127.0(16) . . ?
C73 C68 C61 118.1(15) . . ?
C68 C69 C70 118.6(18) . . ?
C68 C69 H69 120.7 . . ?
C70 C69 H69 120.7 . . ?
C71 C70 C69 123(2) . . ?
C71 C70 H70 118.5 . . ?
C69 C70 H70 118.5 . . ?
C72 C71 C70 118(2) . . ?
C71 C72 C73 130(2) . . ?
C71 C72 H72 115.1 . . ?
C73 C72 H72 115.1 . . ?
C72 C73 C68 115.1(18) . . ?
C72 C73 H73 122.5 . . ?
C68 C73 H73 122.5 . . ?
C75 C74 C59 114.2(13) . . ?
C75 C74 C81 113.1(15) . . ?
C59 C74 C81 108.2(14) . . ?
C75 C74 H74 107.0 . . ?
C59 C74 H74 107.0 . . ?
C81 C74 H74 107.0 . . ?
C76 C75 C80 117.8(17) . . ?
C76 C75 C74 117.5(16) . . ?
C80 C75 C74 124.4(17) . . ?
C75 C76 C77 121.4(18) . . ?
C75 C76 H76 119.3 . . ?
C77 C76 H76 119.3 . . ?
C78 C77 C76 115.6(19) . . ?
C78 C77 H77 122.2 . . ?
C76 C77 H77 122.2 . . ?
C77 C78 C79 123.4(19) . . ?
C77 C78 H78 118.3 . . ?
C79 C78 H78 118.3 . . ?
C80 C79 C78 115(2) . . ?
C80 C79 H79 122.4 . . ?
C78 C79 H79 122.4 . . ?
C75 C80 C79 125(2) . . ?
C75 C80 H80 117.5 . . ?
C79 C80 H80 117.5 . . ?
C86 C81 C82 124(2) . . ?
C86 C81 C74 118.9(17) . . ?
C82 C81 C74 117.1(17) . . ?
C81 C82 C83 115(2) . . ?
C81 C82 H82 122.4 . . ?
C83 C82 H82 122.4 . . ?
C82 C83 C84 122(2) . . ?
C82 C83 H83 119.2 . . ?
C84 C83 H83 119.2 . . ?
C85 C84 C83 120(2) . . ?
C85 C84 H84 119.9 . . ?
C83 C84 H84 119.9 . . ?
C84 C85 C86 121(3) . . ?
C84 C85 H85 119.6 . . ?
C86 C85 H85 119.6 . . ?
C81 C86 C85 118(2) . . ?
C81 C86 H86 120.9 . . ?
C85 C86 H86 120.9 . . ?
C92 C87 C88 125.3(19) . . ?
C92 C87 N4 120.8(18) . . ?
C88 C87 N4 113.9(18) . . ?
C89 C88 C93 122(2) . . ?
C89 C88 C87 114(2) . . ?
C93 C88 C87 124.3(18) . . ?
C88 C89 C90 125(2) . . ?
C88 C89 H89 117.4 . . ?
C90 C89 H89 117.4 . . ?
C89 C90 C91 116(2) . . ?
C89 C90 H90 122.2 . . ?
C91 C90 H90 122.2 . . ?
C92 C91 C90 119(2) . . ?
C92 C91 H91 120.3 . . ?
C90 C91 H91 120.3 . . ?
C87 C92 C91 120(2) . . ?
C87 C92 C96 124.7(18) . . ?
C91 C92 C96 115.0(19) . . ?
C88 C93 C95 123.0(19) . . ?
C88 C93 C94 110.9(18) . . ?
C95 C93 C94 106.5(19) . . ?
C88 C93 H93 105.0 . . ?
C95 C93 H93 105.0 . . ?
C94 C93 H93 105.0 . . ?
C93 C94 H94A 109.5 . . ?
C93 C94 H94B 109.5 . . ?
H94A C94 H94B 109.5 . . ?
C93 C94 H94C 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
C93 C95 H95A 109.5 . . ?
C93 C95 H95B 109.5 . . ?
H95A C95 H95B 109.5 . . ?
C93 C95 H95C 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
C97 C96 C98 111(2) . . ?
C97 C96 C92 116.1(19) . . ?
C98 C96 C92 110.2(17) . . ?
C97 C96 H96 106.2 . . ?
C98 C96 H96 106.2 . . ?
C92 C96 H96 106.2 . . ?
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 . . ?
C96 C98 H98A 109.5 . . ?
C96 C98 H98B 109.5 . . ?
H98A C98 H98B 109.5 . . ?
C96 C98 H98C 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 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
N2 Ni1 N1 C2 -3.8(13) . . . . ?
Br1 Ni1 N1 C2 103.9(12) . . . . ?
Br2 Ni1 N1 C2 -120.5(12) . . . . ?
N2 Ni1 N1 C5 -179.0(14) . . . . ?
Br1 Ni1 N1 C5 -71.2(14) . . . . ?
Br2 Ni1 N1 C5 64.4(14) . . . . ?
N1 Ni1 N2 C3 1.7(16) . . . . ?
Br1 Ni1 N2 C3 -110.8(16) . . . . ?
Br2 Ni1 N2 C3 111.3(15) . . . . ?
N1 Ni1 N2 C38 179.9(16) . . . . ?
Br1 Ni1 N2 C38 67.4(15) . . . . ?
Br2 Ni1 N2 C38 -70.5(16) . . . . ?
N4 Ni2 N3 C51 -1.7(12) . . . . ?
Br3 Ni2 N3 C51 -118.9(12) . . . . ?
Br4 Ni2 N3 C51 104.9(12) . . . . ?
N4 Ni2 N3 C54 179.7(13) . . . . ?
Br3 Ni2 N3 C54 62.4(13) . . . . ?
Br4 Ni2 N3 C54 -73.8(13) . . . . ?
N3 Ni2 N4 C52 0.7(13) . . . . ?
Br3 Ni2 N4 C52 111.2(12) . . . . ?
Br4 Ni2 N4 C52 -111.3(12) . . . . ?
N3 Ni2 N4 C87 179.3(15) . . . . ?
Br3 Ni2 N4 C87 -70.2(15) . . . . ?
Br4 Ni2 N4 C87 67.3(15) . . . . ?
C5 N1 C2 C1 -1(3) . . . . ?
Ni1 N1 C2 C1 -176.3(15) . . . . ?
C5 N1 C2 C3 -179.2(15) . . . . ?
Ni1 N1 C2 C3 5(2) . . . . ?
C38 N2 C3 C2 -177.8(17) . . . . ?
Ni1 N2 C3 C2 0(2) . . . . ?
C38 N2 C3 C4 2(3) . . . . ?
Ni1 N2 C3 C4 -180.0(18) . . . . ?
N1 C2 C3 N2 -4(3) . . . . ?
C1 C2 C3 N2 177.4(18) . . . . ?
N1 C2 C3 C4 176.4(17) . . . . ?
C1 C2 C3 C4 -2(3) . . . . ?
C2 N1 C5 C10 91(2) . . . . ?
Ni1 N1 C5 C10 -94.3(16) . . . . ?
C2 N1 C5 C6 -91(2) . . . . ?
Ni1 N1 C5 C6 83.7(18) . . . . ?
C10 C5 C6 C7 -4(2) . . . . ?
N1 C5 C6 C7 177.8(14) . . . . ?
C10 C5 C6 C12 177.3(16) . . . . ?
N1 C5 C6 C12 -1(2) . . . . ?
C5 C6 C7 C8 2(2) . . . . ?
C12 C6 C7 C8 -179.9(15) . . . . ?
C6 C7 C8 C9 3(2) . . . . ?
C6 C7 C8 C11 -178.6(15) . . . . ?
C7 C8 C9 C10 -5(2) . . . . ?
C11 C8 C9 C10 176.7(15) . . . . ?
C6 C5 C10 C9 3(2) . . . . ?
N1 C5 C10 C9 -179.5(13) . . . . ?
C6 C5 C10 C25 -172.2(15) . . . . ?
N1 C5 C10 C25 6(2) . . . . ?
C8 C9 C10 C5 2(2) . . . . ?
C8 C9 C10 C25 177.3(14) . . . . ?
C5 C6 C12 C19 -146.6(16) . . . . ?
C7 C6 C12 C19 35(2) . . . . ?
C5 C6 C12 C13 84(2) . . . . ?
C7 C6 C12 C13 -94.5(19) . . . . ?
C6 C12 C13 C18 -128.6(18) . . . . ?
C19 C12 C13 C18 103(2) . . . . ?
C6 C12 C13 C14 49(2) . . . . ?
C19 C12 C13 C14 -79(2) . . . . ?
C18 C13 C14 C15 -3(3) . . . . ?
C12 C13 C14 C15 179.2(18) . . . . ?
C13 C14 C15 C16 -4(4) . . . . ?
C14 C15 C16 C17 11(4) . . . . ?
C15 C16 C17 C18 -10(4) . . . . ?
C16 C17 C18 C13 4(3) . . . . ?
C14 C13 C18 C17 3(3) . . . . ?
C12 C13 C18 C17 -179.8(18) . . . . ?
C6 C12 C19 C24 64(2) . . . . ?
C13 C12 C19 C24 -164.9(16) . . . . ?
C6 C12 C19 C20 -114(2) . . . . ?
C13 C12 C19 C20 17(3) . . . . ?
C24 C19 C20 C21 0(3) . . . . ?
C12 C19 C20 C21 177(2) . . . . ?
C19 C20 C21 C22 2(3) . . . . ?
C20 C21 C22 C23 -8(5) . . . . ?
C21 C22 C23 C24 9(4) . . . . ?
C22 C23 C24 C19 -6(4) . . . . ?
C20 C19 C24 C23 2(3) . . . . ?
C12 C19 C24 C23 -176(2) . . . . ?
C5 C10 C25 C32 144.9(17) . . . . ?
C9 C10 C25 C32 -30(2) . . . . ?
C5 C10 C25 C26 -82(2) . . . . ?
C9 C10 C25 C26 102.9(17) . . . . ?
C32 C25 C26 C31 -94(2) . . . . ?
C10 C25 C26 C31 135.6(18) . . . . ?
C32 C25 C26 C27 81(2) . . . . ?
C10 C25 C26 C27 -49(2) . . . . ?
C31 C26 C27 C28 -1(3) . . . . ?
C25 C26 C27 C28 -176.2(16) . . . . ?
C26 C27 C28 C29 0(3) . . . . ?
C27 C28 C29 C30 0(3) . . . . ?
C28 C29 C30 C31 1(3) . . . . ?
C27 C26 C31 C30 2(3) . . . . ?
C25 C26 C31 C30 177.2(18) . . . . ?
C29 C30 C31 C26 -2(3) . . . . ?
C10 C25 C32 C33 -75(2) . . . . ?
C26 C25 C32 C33 156.0(16) . . . . ?
C10 C25 C32 C37 113(2) . . . . ?
C26 C25 C32 C37 -16(3) . . . . ?
C37 C32 C33 C34 -6(3) . . . . ?
C25 C32 C33 C34 -177.8(19) . . . . ?
C32 C33 C34 C35 6(3) . . . . ?
C33 C34 C35 C36 -3(3) . . . . ?
C34 C35 C36 C37 -1(3) . . . . ?
C35 C36 C37 C32 2(3) . . . . ?
C33 C32 C37 C36 2(3) . . . . ?
C25 C32 C37 C36 173.4(19) . . . . ?
C3 N2 C38 C39 86(3) . . . . ?
Ni1 N2 C38 C39 -92.6(19) . . . . ?
C3 N2 C38 C43 -99(2) . . . . ?
Ni1 N2 C38 C43 82.6(19) . . . . ?
C43 C38 C39 C40 10(3) . . . . ?
N2 C38 C39 C40 -175.6(16) . . . . ?
C43 C38 C39 C44 -174.3(18) . . . . ?
N2 C38 C39 C44 0(3) . . . . ?
C38 C39 C40 C41 -9(3) . . . . ?
C44 C39 C40 C41 174.3(19) . . . . ?
C39 C40 C41 C42 7(3) . . . . ?
C40 C41 C42 C43 -4(3) . . . . ?
C41 C42 C43 C47 177.1(19) . . . . ?
C41 C42 C43 C38 4(3) . . . . ?
C39 C38 C43 C42 -7(3) . . . . ?
N2 C38 C43 C42 177.9(16) . . . . ?
C39 C38 C43 C47 -180(2) . . . . ?
N2 C38 C43 C47 5(3) . . . . ?
C38 C39 C44 C45 -111(2) . . . . ?
C40 C39 C44 C45 65(3) . . . . ?
C38 C39 C44 C46 122(2) . . . . ?
C40 C39 C44 C46 -62(3) . . . . ?
C42 C43 C47 C48 52(3) . . . . ?
C38 C43 C47 C48 -136(2) . . . . ?
C42 C43 C47 C49 -65(2) . . . . ?
C38 C43 C47 C49 107(2) . . . . ?
C54 N3 C51 C52 -178.9(14) . . . . ?
Ni2 N3 C51 C52 2(2) . . . . ?
C54 N3 C51 C50 3(3) . . . . ?
Ni2 N3 C51 C50 -175.6(14) . . . . ?
C87 N4 C52 C51 -178.3(17) . . . . ?
Ni2 N4 C52 C51 0(2) . . . . ?
C87 N4 C52 C53 4(3) . . . . ?
Ni2 N4 C52 C53 -177.4(14) . . . . ?
N3 C51 C52 N4 -2(2) . . . . ?
C50 C51 C52 N4 176.2(16) . . . . ?
N3 C51 C52 C53 176.0(17) . . . . ?
C50 C51 C52 C53 -6(3) . . . . ?
C51 N3 C54 C55 89.7(19) . . . . ?
Ni2 N3 C54 C55 -91.7(16) . . . . ?
C51 N3 C54 C59 -90.7(19) . . . . ?
Ni2 N3 C54 C59 87.9(16) . . . . ?
C59 C54 C55 C56 5(2) . . . . ?
N3 C54 C55 C56 -175.3(13) . . . . ?
C59 C54 C55 C61 -176.2(14) . . . . ?
N3 C54 C55 C61 3(2) . . . . ?
C54 C55 C56 C57 0(2) . . . . ?
C61 C55 C56 C57 -178.3(13) . . . . ?
C55 C56 C57 C58 -4.0(19) . . . . ?
C55 C56 C57 C60 -179.4(14) . . . . ?
C56 C57 C58 C59 3(2) . . . . ?
C60 C57 C58 C59 177.7(15) . . . . ?
C57 C58 C59 C54 3(2) . . . . ?
C57 C58 C59 C74 179.9(15) . . . . ?
C55 C54 C59 C58 -6(2) . . . . ?
N3 C54 C59 C58 174.0(13) . . . . ?
C55 C54 C59 C74 176.0(15) . . . . ?
N3 C54 C59 C74 -4(2) . . . . ?
C56 C55 C61 C62 94.0(18) . . . . ?
C54 C55 C61 C62 -84.7(18) . . . . ?
C56 C55 C61 C68 -31(2) . . . . ?
C54 C55 C61 C68 149.9(15) . . . . ?
C68 C61 C62 C67 -103.1(18) . . . . ?
C55 C61 C62 C67 130.8(16) . . . . ?
C68 C61 C62 C63 81(2) . . . . ?
C55 C61 C62 C63 -45(2) . . . . ?
C67 C62 C63 C64 6(3) . . . . ?
C61 C62 C63 C64 -178.1(17) . . . . ?
C62 C63 C64 C65 -7(3) . . . . ?
C63 C64 C65 C66 3(3) . . . . ?
C64 C65 C66 C67 3(3) . . . . ?
C65 C66 C67 C62 -3(3) . . . . ?
C63 C62 C67 C66 -1(3) . . . . ?
C61 C62 C67 C66 -177.3(18) . . . . ?
C62 C61 C68 C69 -11(3) . . . . ?
C55 C61 C68 C69 116(2) . . . . ?
C62 C61 C68 C73 168.8(15) . . . . ?
C55 C61 C68 C73 -64.0(19) . . . . ?
C73 C68 C69 C70 5(3) . . . . ?
C61 C68 C69 C70 -175.8(18) . . . . ?
C68 C69 C70 C71 -3(3) . . . . ?
C69 C70 C71 C72 0(4) . . . . ?
C70 C71 C72 C73 2(4) . . . . ?
C71 C72 C73 C68 0(4) . . . . ?
C69 C68 C73 C72 -3(2) . . . . ?
C61 C68 C73 C72 177.1(18) . . . . ?
C58 C59 C74 C75 -91(2) . . . . ?
C54 C59 C74 C75 86.0(19) . . . . ?
C58 C59 C74 C81 36(2) . . . . ?
C54 C59 C74 C81 -147.2(15) . . . . ?
C59 C74 C75 C76 -128.7(18) . . . . ?
C81 C74 C75 C76 107.1(19) . . . . ?
C59 C74 C75 C80 45(2) . . . . ?
C81 C74 C75 C80 -80(2) . . . . ?
C80 C75 C76 C77 10(3) . . . . ?
C74 C75 C76 C77 -176.7(16) . . . . ?
C75 C76 C77 C78 -10(3) . . . . ?
C76 C77 C78 C79 11(3) . . . . ?
C77 C78 C79 C80 -11(3) . . . . ?
C76 C75 C80 C79 -10(3) . . . . ?
C74 C75 C80 C79 176.4(18) . . . . ?
C78 C79 C80 C75 11(3) . . . . ?
C75 C74 C81 C86 12(2) . . . . ?
C59 C74 C81 C86 -115.1(19) . . . . ?
C75 C74 C81 C82 -165.0(16) . . . . ?
C59 C74 C81 C82 68(2) . . . . ?
C86 C81 C82 C83 4(3) . . . . ?
C74 C81 C82 C83 -178.6(19) . . . . ?
C81 C82 C83 C84 -2(3) . . . . ?
C82 C83 C84 C85 -1(4) . . . . ?
C83 C84 C85 C86 3(4) . . . . ?
C82 C81 C86 C85 -3(3) . . . . ?
C74 C81 C86 C85 179.8(19) . . . . ?
C84 C85 C86 C81 -1(4) . . . . ?
C52 N4 C87 C92 84(2) . . . . ?
Ni2 N4 C87 C92 -94.7(19) . . . . ?
C52 N4 C87 C88 -95(2) . . . . ?
Ni2 N4 C87 C88 86.2(18) . . . . ?
C92 C87 C88 C89 2(3) . . . . ?
N4 C87 C88 C89 -178.5(16) . . . . ?
C92 C87 C88 C93 -176(2) . . . . ?
N4 C87 C88 C93 3(3) . . . . ?
C93 C88 C89 C90 -178.3(19) . . . . ?
C87 C88 C89 C90 3(3) . . . . ?
C88 C89 C90 C91 -8(3) . . . . ?
C89 C90 C91 C92 8(3) . . . . ?
C88 C87 C92 C91 -2(3) . . . . ?
N4 C87 C92 C91 178.9(16) . . . . ?
C88 C87 C92 C96 175.8(18) . . . . ?
N4 C87 C92 C96 -3(3) . . . . ?
C90 C91 C92 C87 -4(3) . . . . ?
C90 C91 C92 C96 178.3(18) . . . . ?
C89 C88 C93 C95 -74(3) . . . . ?
C87 C88 C93 C95 104(2) . . . . ?
C89 C88 C93 C94 54(3) . . . . ?
C87 C88 C93 C94 -128.0(19) . . . . ?
C87 C92 C96 C97 -111(2) . . . . ?
C91 C92 C96 C97 67(3) . . . . ?
C87 C92 C96 C98 121(2) . . . . ?
C91 C92 C96 C98 -61(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         2.867
_refine_diff_density_min         -3.643
_refine_diff_density_rms         0.272
