# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_1b
_database_code_depnum_ccdc_archive 'CCDC 1429974'
_audit_update_record             
;
2015-10-07 deposited with the CCDC.
2016-01-26 downloaded from the CCDC.
;
_audit_creation_date             2015-05-25
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2014.11.28 svn.r3107 for OlexSys, GUI svn.r4998)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C27 H33 Br N2 Ni), C7 H8'
_chemical_formula_sum            'C61 H74 Br2 N4 Ni2'
_chemical_formula_weight         1140.48
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C61 H74 Br2 N4 Ni2'
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'
Br Br -0.2901 2.4595 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   17.1568(3)
_cell_length_b                   16.1673(3)
_cell_length_c                   39.3558(7)
_cell_angle_alpha                90
_cell_angle_beta                 99.8057(16)
_cell_angle_gamma                90
_cell_volume                     10757.0(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    22740
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      31.1770
_cell_measurement_theta_min      3.5160
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.229
_exptl_absorpt_correction_T_max  0.943
_exptl_absorpt_correction_T_min  0.373
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            violet
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.408
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             4752
_exptl_crystal_size_max          0.5842
_exptl_crystal_size_mid          0.1683
_exptl_crystal_size_min          0.0265
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0765
_diffrn_reflns_av_unetI/netI     0.0483
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_number            148504
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         3.343
_diffrn_ambient_temperature      120
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3347
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -46.00   56.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.4946   38.0000   60.0000 102

#__ type_ start__ end____ width___ exp.time_
  2 omega  -49.00   54.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.4946   57.0000   90.0000 103

#__ type_ start__ end____ width___ exp.time_
  3 omega  -98.00   14.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.4946  -77.0000 -120.0000 112

#__ type_ start__ end____ width___ exp.time_
  4 omega   -4.00   62.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       20.1196  -99.0000   60.0000 66

#__ type_ start__ end____ width___ exp.time_
  5 omega  -93.00   10.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.4946  -57.0000    0.0000 103

#__ type_ start__ end____ width___ exp.time_
  6 omega  -95.00    1.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.4946  -38.0000   90.0000 96

#__ type_ start__ end____ width___ exp.time_
  7 omega -109.00  -34.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.4946 -179.0000  150.0000 75
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0009326000
_diffrn_orient_matrix_UB_12      -0.0436090000
_diffrn_orient_matrix_UB_13      0.0018937000
_diffrn_orient_matrix_UB_21      0.0412180000
_diffrn_orient_matrix_UB_22      -0.0000499000
_diffrn_orient_matrix_UB_23      0.0064091000
_diffrn_orient_matrix_UB_31      -0.0077398000
_diffrn_orient_matrix_UB_32      0.0048782000
_diffrn_orient_matrix_UB_33      0.0170244000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                15792
_reflns_number_total             21081
_reflns_odcompleteness_completeness 99.72
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.539
_refine_diff_density_min         -0.502
_refine_diff_density_rms         0.080
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1269
_refine_ls_number_reflns         21081
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0649
_refine_ls_R_factor_gt           0.0400
_refine_ls_restrained_S_all      1.028
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0270P)²+12.4060P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0799
_refine_ls_wR_factor_ref         0.0896
_refine_special_details          
;
_olex2_refinement_description
:
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B), C67(H67A,H67B), C68(H68A,H68B),
 C69(H69A,H69B), C37(H37A,H37B), C38(H38A,H38B), C39(H39A,H39B), C97(H97A,H97B),
  C98(H98A,H98B), C99(H99A,H99B)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C5(H5), C14(H14), C16(H16), C23(H23),
 C25(H25), C61(H61), C62(H62), C63(H63), C64(H64), C65(H65), C74(H74), C76(H76),
  C83(H83), C85(H85), C31(H31), C32(H32), C33(H33), C34(H34), C35(H35),
 C44(H44), C46(H46), C53(H53), C55(H55), C91(H91), C92(H92), C93(H93), C94(H94),
  C95(H95), C104(H104), C106(H106), C113(H113), C115(H115), C121(H121),
 C122(H122), C123(H123), C124(H124), C125(H125), C131(H131), C132(H132),
 C133(H133), C134(H134), C135(H135)
2.c Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C27(H27A,H27B,
 H27C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C78(H78A,H78B,H78C), C79(H79A,
 H79B,H79C), C80(H80A,H80B,H80C), C87(H87A,H87B,H87C), C88(H88A,H88B,H88C),
 C89(H89A,H89B,H89C), C48(H48A,H48B,H48C), C49(H49A,H49B,H49C), C50(H50A,H50B,
 H50C), C57(H57A,H57B,H57C), C58(H58A,H58B,H58C), C59(H59A,H59B,H59C),
 C108(H10A,H10B,H10C), C109(H10D,H10E,H10F), C110(H11A,H11B,H11C), C117(H11D,
 H11E,H11F), C118(H11G,H11H,H11I), C119(H11J,H11K,H11L), C126(H12A,H12B,H12C),
 C136(H13A,H13B,H13C)
:
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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 1.09729(2) 0.63640(2) 0.65834(2) 0.02564(8) Uani 1 1 d . . . . .
Ni1 Ni 1.01849(2) 0.54654(2) 0.62058(2) 0.01695(9) Uani 1 1 d . . . . .
N1 N 0.89003(14) 0.56783(15) 0.65753(6) 0.0168(5) Uani 1 1 d . . . . .
N2 N 0.88071(14) 0.64732(15) 0.60868(6) 0.0171(6) Uani 1 1 d . . . . .
C1 C 0.9844(2) 0.4581(2) 0.58356(8) 0.0278(8) Uani 1 1 d . . . . .
H1 H 0.9292 0.4492 0.5769 0.033 Uiso 1 1 calc R . . . .
C2 C 1.03121(19) 0.5146(2) 0.56764(8) 0.0240(7) Uani 1 1 d . . . . .
H2 H 1.0143 0.5456 0.5472 0.029 Uiso 1 1 calc R . . . .
C3 C 1.10552(19) 0.5156(2) 0.58758(8) 0.0257(8) Uani 1 1 d . . . . .
H3 H 1.1481 0.5501 0.5839 0.031 Uiso 1 1 calc R . . . .
C4 C 1.1081(2) 0.4557(2) 0.61482(8) 0.0268(8) Uani 1 1 d . . . . .
H4 H 1.1523 0.4445 0.6323 0.032 Uiso 1 1 calc R . . . .
C5 C 1.0349(2) 0.4171(2) 0.61125(9) 0.0274(8) Uani 1 1 d . . . . .
H5 H 1.0209 0.3722 0.6246 0.033 Uiso 1 1 calc R . . . .
C6 C 0.92021(17) 0.58908(18) 0.62923(7) 0.0168(6) Uani 1 1 d . . . . .
C7 C 0.81737(18) 0.60529(19) 0.66621(8) 0.0221(7) Uani 1 1 d . . . . .
H7A H 0.8181 0.6014 0.6914 0.026 Uiso 1 1 calc R . . . .
H7B H 0.7704 0.5750 0.6543 0.026 Uiso 1 1 calc R . . . .
C8 C 0.81261(19) 0.69488(19) 0.65519(8) 0.0229(7) Uani 1 1 d . . . . .
H8A H 0.8580 0.7262 0.6679 0.027 Uiso 1 1 calc R . . . .
H8B H 0.7631 0.7201 0.6601 0.027 Uiso 1 1 calc R . . . .
C9 C 0.81424(19) 0.6975(2) 0.61685(8) 0.0268(8) Uani 1 1 d . . . . .
H9A H 0.7637 0.6759 0.6040 0.032 Uiso 1 1 calc R . . . .
H9B H 0.8202 0.7555 0.6096 0.032 Uiso 1 1 calc R . . . .
C12 C 0.92235(18) 0.50225(18) 0.68045(8) 0.0178(7) Uani 1 1 d . . . . .
C13 C 0.90175(18) 0.41971(19) 0.67184(8) 0.0194(7) Uani 1 1 d . . . . .
C14 C 0.92888(19) 0.35858(19) 0.69570(8) 0.0233(7) Uani 1 1 d . . . . .
H14 H 0.9164 0.3025 0.6900 0.028 Uiso 1 1 calc R . . . .
C15 C 0.9737(2) 0.3766(2) 0.72763(9) 0.0263(8) Uani 1 1 d . . . . .
C16 C 0.99047(19) 0.4588(2) 0.73574(8) 0.0253(8) Uani 1 1 d . . . . .
H16 H 1.0204 0.4721 0.7577 0.030 Uiso 1 1 calc R . . . .
C17 C 0.96508(18) 0.52227(19) 0.71289(8) 0.0192(7) Uani 1 1 d . . . . .
C18 C 0.84875(19) 0.3965(2) 0.63851(8) 0.0254(7) Uani 1 1 d . . . . .
H18A H 0.8015 0.4315 0.6352 0.038 Uiso 1 1 calc GR . . . .
H18B H 0.8331 0.3383 0.6395 0.038 Uiso 1 1 calc GR . . . .
H18C H 0.8773 0.4044 0.6192 0.038 Uiso 1 1 calc GR . . . .
C19 C 1.0017(2) 0.3088(2) 0.75322(10) 0.0391(9) Uani 1 1 d . . . . .
H19A H 0.9590 0.2938 0.7657 0.059 Uiso 1 1 calc GR . . . .
H19B H 1.0474 0.3284 0.7696 0.059 Uiso 1 1 calc GR . . . .
H19C H 1.0169 0.2603 0.7409 0.059 Uiso 1 1 calc GR . . . .
C20 C 0.9798(2) 0.6107(2) 0.72397(8) 0.0248(7) Uani 1 1 d . . . . .
H20A H 0.9924 0.6432 0.7046 0.037 Uiso 1 1 calc GR . . . .
H20B H 1.0243 0.6132 0.7432 0.037 Uiso 1 1 calc GR . . . .
H20C H 0.9324 0.6333 0.7313 0.037 Uiso 1 1 calc GR . . . .
C21 C 0.89751(17) 0.66068(19) 0.57430(7) 0.0178(7) Uani 1 1 d . . . . .
C22 C 0.94930(18) 0.72343(19) 0.56816(8) 0.0194(7) Uani 1 1 d . . . . .
C23 C 0.96434(19) 0.7331(2) 0.53463(8) 0.0228(7) Uani 1 1 d . . . . .
H23 H 1.0000 0.7750 0.5302 0.027 Uiso 1 1 calc R . . . .
C24 C 0.92892(19) 0.6834(2) 0.50766(8) 0.0241(7) Uani 1 1 d . . . . .
C25 C 0.87429(19) 0.6251(2) 0.51418(8) 0.0252(8) Uani 1 1 d . . . . .
H25 H 0.8478 0.5924 0.4957 0.030 Uiso 1 1 calc R . . . .
C26 C 0.85712(18) 0.6129(2) 0.54735(8) 0.0221(7) Uani 1 1 d . . . . .
C27 C 0.9872(2) 0.7808(2) 0.59634(8) 0.0255(8) Uani 1 1 d . . . . .
H27A H 0.9488 0.8228 0.6006 0.038 Uiso 1 1 calc GR . . . .
H27B H 1.0330 0.8079 0.5893 0.038 Uiso 1 1 calc GR . . . .
H27C H 1.0046 0.7491 0.6175 0.038 Uiso 1 1 calc GR . . . .
C28 C 0.9503(2) 0.6922(2) 0.47209(8) 0.0351(9) Uani 1 1 d . . . . .
H28A H 0.9990 0.6613 0.4710 0.053 Uiso 1 1 calc GR . . . .
H28B H 0.9585 0.7508 0.4673 0.053 Uiso 1 1 calc GR . . . .
H28C H 0.9073 0.6703 0.4549 0.053 Uiso 1 1 calc GR . . . .
C29 C 0.7957(2) 0.5499(2) 0.55290(9) 0.0298(8) Uani 1 1 d . . . . .
H29A H 0.8075 0.5290 0.5766 0.045 Uiso 1 1 calc GR . . . .
H29B H 0.7963 0.5039 0.5367 0.045 Uiso 1 1 calc GR . . . .
H29C H 0.7433 0.5758 0.5490 0.045 Uiso 1 1 calc GR . . . .
Br61 Br 0.34439(2) 0.12439(2) 0.66850(2) 0.02478(8) Uani 1 1 d . . . . .
Ni61 Ni 0.26335(2) 0.02590(2) 0.63620(2) 0.01673(9) Uani 1 1 d . . . . .
N61 N 0.13606(14) 0.07177(16) 0.67078(6) 0.0171(6) Uani 1 1 d . . . . .
N62 N 0.12175(14) 0.11898(15) 0.61490(6) 0.0148(5) Uani 1 1 d . . . . .
C61 C 0.2293(2) -0.0767(2) 0.60627(8) 0.0274(8) Uani 1 1 d . . . . .
H61 H 0.1742 -0.0879 0.6008 0.033 Uiso 1 1 calc R . . . .
C62 C 0.2741(2) -0.0277(2) 0.58608(8) 0.0292(8) Uani 1 1 d . . . . .
H62 H 0.2557 -0.0055 0.5638 0.035 Uiso 1 1 calc R . . . .
C63 C 0.3491(2) -0.0189(2) 0.60505(8) 0.0293(8) Uani 1 1 d . . . . .
H63 H 0.3906 0.0132 0.5986 0.035 Uiso 1 1 calc R . . . .
C64 C 0.3536(2) -0.0666(2) 0.63630(8) 0.0284(8) Uani 1 1 d . . . . .
H64 H 0.3985 -0.0704 0.6541 0.034 Uiso 1 1 calc R . . . .
C65 C 0.2819(2) -0.1060(2) 0.63616(9) 0.0288(8) Uani 1 1 d . . . . .
H65 H 0.2698 -0.1448 0.6526 0.035 Uiso 1 1 calc R . . . .
C66 C 0.16432(17) 0.07531(18) 0.64077(7) 0.0156(6) Uani 1 1 d . . . . .
C67 C 0.06364(18) 0.1151(2) 0.67651(8) 0.0235(7) Uani 1 1 d . . . . .
H67A H 0.0682 0.1299 0.7012 0.028 Uiso 1 1 calc R . . . .
H67B H 0.0174 0.0782 0.6703 0.028 Uiso 1 1 calc R . . . .
C68 C 0.05200(18) 0.19241(19) 0.65478(8) 0.0208(7) Uani 1 1 d . . . . .
H68A H 0.0015 0.2195 0.6573 0.025 Uiso 1 1 calc R . . . .
H68B H 0.0957 0.2318 0.6623 0.025 Uiso 1 1 calc R . . . .
C69 C 0.05068(18) 0.1682(2) 0.61778(8) 0.0227(7) Uani 1 1 d . . . . .
H69A H 0.0026 0.1354 0.6094 0.027 Uiso 1 1 calc R . . . .
H69B H 0.0494 0.2185 0.6033 0.027 Uiso 1 1 calc R . . . .
C72 C 0.17003(17) 0.01665(19) 0.69834(7) 0.0175(7) Uani 1 1 d . . . . .
C73 C 0.15290(18) -0.06764(19) 0.69579(8) 0.0190(7) Uani 1 1 d . . . . .
C74 C 0.18492(18) -0.1190(2) 0.72309(8) 0.0208(7) Uani 1 1 d . . . . .
H74 H 0.1752 -0.1768 0.7213 0.025 Uiso 1 1 calc R . . . .
C75 C 0.23045(18) -0.0879(2) 0.75282(7) 0.0208(7) Uani 1 1 d . . . . .
C76 C 0.24341(18) -0.0032(2) 0.75515(8) 0.0214(7) Uani 1 1 d . . . . .
H76 H 0.2737 0.0186 0.7756 0.026 Uiso 1 1 calc R . . . .
C77 C 0.21365(18) 0.05089(19) 0.72856(7) 0.0182(7) Uani 1 1 d . . . . .
C78 C 0.09868(19) -0.1050(2) 0.66539(8) 0.0252(7) Uani 1 1 d . . . . .
H78A H 0.0470 -0.1164 0.6718 0.038 Uiso 1 1 calc GR . . . .
H78B H 0.1217 -0.1567 0.6586 0.038 Uiso 1 1 calc GR . . . .
H78C H 0.0922 -0.0661 0.6460 0.038 Uiso 1 1 calc GR . . . .
C79 C 0.2646(2) -0.1444(2) 0.78215(8) 0.0306(8) Uani 1 1 d . . . . .
H79A H 0.2399 -0.1991 0.7786 0.046 Uiso 1 1 calc GR . . . .
H79B H 0.2543 -0.1212 0.8039 0.046 Uiso 1 1 calc GR . . . .
H79C H 0.3218 -0.1496 0.7830 0.046 Uiso 1 1 calc GR . . . .
C80 C 0.2270(2) 0.1423(2) 0.73325(8) 0.0243(7) Uani 1 1 d . . . . .
H80A H 0.2326 0.1674 0.7111 0.037 Uiso 1 1 calc GR . . . .
H80B H 0.2753 0.1520 0.7500 0.037 Uiso 1 1 calc GR . . . .
H80C H 0.1818 0.1672 0.7417 0.037 Uiso 1 1 calc GR . . . .
C81 C 0.14059(17) 0.11779(19) 0.58054(7) 0.0176(7) Uani 1 1 d . . . . .
C82 C 0.19273(18) 0.1765(2) 0.57099(8) 0.0210(7) Uani 1 1 d . . . . .
C83 C 0.2067(2) 0.1747(2) 0.53710(8) 0.0265(8) Uani 1 1 d . . . . .
H83 H 0.2430 0.2131 0.5303 0.032 Uiso 1 1 calc R . . . .
C84 C 0.1691(2) 0.1186(2) 0.51288(8) 0.0268(8) Uani 1 1 d . . . . .
C85 C 0.1152(2) 0.0639(2) 0.52292(8) 0.0247(8) Uani 1 1 d . . . . .
H85 H 0.0881 0.0263 0.5064 0.030 Uiso 1 1 calc R . . . .
C86 C 0.09962(18) 0.0625(2) 0.55651(8) 0.0211(7) Uani 1 1 d . . . . .
C87 C 0.2299(2) 0.2417(2) 0.59581(8) 0.0278(8) Uani 1 1 d . . . . .
H87A H 0.1883 0.2744 0.6037 0.042 Uiso 1 1 calc GR . . . .
H87B H 0.2628 0.2781 0.5842 0.042 Uiso 1 1 calc GR . . . .
H87C H 0.2627 0.2153 0.6156 0.042 Uiso 1 1 calc GR . . . .
C88 C 0.1862(2) 0.1181(3) 0.47647(8) 0.0387(10) Uani 1 1 d . . . . .
H88A H 0.2270 0.0768 0.4745 0.058 Uiso 1 1 calc GR . . . .
H88B H 0.2048 0.1729 0.4708 0.058 Uiso 1 1 calc GR . . . .
H88C H 0.1378 0.1043 0.4604 0.058 Uiso 1 1 calc GR . . . .
C89 C 0.0385(2) 0.0029(2) 0.56561(8) 0.0275(8) Uani 1 1 d . . . . .
H89A H -0.0135 0.0296 0.5617 0.041 Uiso 1 1 calc GR . . . .
H89B H 0.0525 -0.0130 0.5899 0.041 Uiso 1 1 calc GR . . . .
H89C H 0.0369 -0.0465 0.5511 0.041 Uiso 1 1 calc GR . . . .
Br31 Br 0.58928(2) 0.65863(2) 0.64752(2) 0.02877(9) Uani 1 1 d . . . . .
Ni31 Ni 0.52453(2) 0.53205(2) 0.63436(2) 0.01590(9) Uani 1 1 d . . . . .
N31 N 0.41113(14) 0.55437(16) 0.67872(6) 0.0165(5) Uani 1 1 d . . . . .
N32 N 0.37124(14) 0.60495(15) 0.62413(6) 0.0155(5) Uani 1 1 d . . . . .
C31 C 0.5029(2) 0.4134(2) 0.61639(11) 0.0405(10) Uani 1 1 d . . . . .
H31 H 0.4507 0.3924 0.6151 0.049 Uiso 1 1 calc R . . . .
C32 C 0.5318(2) 0.4573(3) 0.58993(9) 0.0400(10) Uani 1 1 d . . . . .
H32 H 0.5048 0.4662 0.5671 0.048 Uiso 1 1 calc R . . . .
C33 C 0.6070(2) 0.4845(2) 0.60368(9) 0.0295(8) Uani 1 1 d . . . . .
H33 H 0.6393 0.5189 0.5923 0.035 Uiso 1 1 calc R . . . .
C34 C 0.62837(19) 0.4523(2) 0.63796(8) 0.0241(7) Uani 1 1 d . . . . .
H34 H 0.6772 0.4612 0.6530 0.029 Uiso 1 1 calc R . . . .
C35 C 0.5656(2) 0.4062(2) 0.64539(10) 0.0321(9) Uani 1 1 d . . . . .
H35 H 0.5642 0.3755 0.6659 0.039 Uiso 1 1 calc R . . . .
C36 C 0.42602(17) 0.56422(17) 0.64644(7) 0.0141(6) Uani 1 1 d . . . . .
C37 C 0.34163(19) 0.5892(2) 0.69092(8) 0.0260(8) Uani 1 1 d . . . . .
H37A H 0.3552 0.6021 0.7158 0.031 Uiso 1 1 calc R . . . .
H37B H 0.2982 0.5481 0.6878 0.031 Uiso 1 1 calc R . . . .
C38 C 0.31484(18) 0.6665(2) 0.67114(7) 0.0210(7) Uani 1 1 d . . . . .
H38A H 0.3560 0.7099 0.6760 0.025 Uiso 1 1 calc R . . . .
H38B H 0.2656 0.6876 0.6780 0.025 Uiso 1 1 calc R . . . .
C39 C 0.30042(18) 0.6452(2) 0.63336(7) 0.0209(7) Uani 1 1 d . . . . .
H39A H 0.2545 0.6075 0.6281 0.025 Uiso 1 1 calc R . . . .
H39B H 0.2882 0.6961 0.6195 0.025 Uiso 1 1 calc R . . . .
C42 C 0.45834(18) 0.49877(19) 0.70289(7) 0.0169(7) Uani 1 1 d . . . . .
C43 C 0.43815(19) 0.4149(2) 0.70225(7) 0.0210(7) Uani 1 1 d . . . . .
C44 C 0.48237(19) 0.3623(2) 0.72604(8) 0.0221(7) Uani 1 1 d . . . . .
H44 H 0.4695 0.3052 0.7257 0.027 Uiso 1 1 calc R . . . .
C45 C 0.54455(19) 0.3909(2) 0.75028(8) 0.0223(7) Uani 1 1 d . . . . .
C46 C 0.56073(18) 0.4755(2) 0.75142(8) 0.0217(7) Uani 1 1 d . . . . .
H46 H 0.6022 0.4961 0.7684 0.026 Uiso 1 1 calc R . . . .
C47 C 0.51756(18) 0.53077(19) 0.72817(7) 0.0176(7) Uani 1 1 d . . . . .
C48 C 0.3692(2) 0.3804(2) 0.67703(8) 0.0310(8) Uani 1 1 d . . . . .
H48A H 0.3196 0.4030 0.6823 0.046 Uiso 1 1 calc GR . . . .
H48B H 0.3686 0.3200 0.6790 0.046 Uiso 1 1 calc GR . . . .
H48C H 0.3749 0.3959 0.6535 0.046 Uiso 1 1 calc GR . . . .
C49 C 0.5918(2) 0.3321(2) 0.77568(8) 0.0289(8) Uani 1 1 d . . . . .
H49A H 0.6413 0.3588 0.7863 0.043 Uiso 1 1 calc GR . . . .
H49B H 0.6037 0.2819 0.7636 0.043 Uiso 1 1 calc GR . . . .
H49C H 0.5610 0.3177 0.7936 0.043 Uiso 1 1 calc GR . . . .
C50 C 0.5359(2) 0.6216(2) 0.73126(8) 0.0248(7) Uani 1 1 d . . . . .
H50A H 0.5698 0.6369 0.7146 0.037 Uiso 1 1 calc GR . . . .
H50B H 0.5634 0.6338 0.7546 0.037 Uiso 1 1 calc GR . . . .
H50C H 0.4866 0.6533 0.7266 0.037 Uiso 1 1 calc GR . . . .
C51 C 0.37364(17) 0.60577(19) 0.58747(7) 0.0158(6) Uani 1 1 d . . . . .
C52 C 0.39948(18) 0.67628(19) 0.57240(7) 0.0184(7) Uani 1 1 d . . . . .
C53 C 0.39835(18) 0.6757(2) 0.53687(8) 0.0215(7) Uani 1 1 d . . . . .
H53 H 0.4176 0.7227 0.5264 0.026 Uiso 1 1 calc R . . . .
C54 C 0.37010(19) 0.6088(2) 0.51640(8) 0.0222(7) Uani 1 1 d . . . . .
C55 C 0.34167(18) 0.54092(19) 0.53215(7) 0.0194(7) Uani 1 1 d . . . . .
H55 H 0.3214 0.4950 0.5184 0.023 Uiso 1 1 calc R . . . .
C56 C 0.34192(17) 0.53816(19) 0.56756(7) 0.0177(7) Uani 1 1 d . . . . .
C57 C 0.4255(2) 0.7533(2) 0.59277(8) 0.0260(8) Uani 1 1 d . . . . .
H57A H 0.3816 0.7928 0.5903 0.039 Uiso 1 1 calc GR . . . .
H57B H 0.4704 0.7781 0.5841 0.039 Uiso 1 1 calc GR . . . .
H57C H 0.4414 0.7389 0.6172 0.039 Uiso 1 1 calc GR . . . .
C58 C 0.3690(2) 0.6097(2) 0.47798(8) 0.0326(9) Uani 1 1 d . . . . .
H58A H 0.3813 0.5542 0.4703 0.049 Uiso 1 1 calc GR . . . .
H58B H 0.4086 0.6490 0.4726 0.049 Uiso 1 1 calc GR . . . .
H58C H 0.3165 0.6264 0.4661 0.049 Uiso 1 1 calc GR . . . .
C59 C 0.30677(19) 0.4629(2) 0.58225(8) 0.0232(7) Uani 1 1 d . . . . .
H59A H 0.2526 0.4544 0.5701 0.035 Uiso 1 1 calc GR . . . .
H59B H 0.3062 0.4716 0.6069 0.035 Uiso 1 1 calc GR . . . .
H59C H 0.3388 0.4141 0.5793 0.035 Uiso 1 1 calc GR . . . .
Br91 Br 0.83539(2) 0.15019(2) 0.65356(2) 0.02437(8) Uani 1 1 d . . . . .
Ni91 Ni 0.76873(2) 0.02361(2) 0.64761(2) 0.01480(9) Uani 1 1 d . . . . .
N91 N 0.65443(14) 0.05927(16) 0.69031(6) 0.0172(6) Uani 1 1 d . . . . .
N92 N 0.61980(14) 0.10625(15) 0.63495(6) 0.0131(5) Uani 1 1 d . . . . .
C91 C 0.74851(19) -0.10115(19) 0.64133(9) 0.0245(7) Uani 1 1 d . . . . .
H91 H 0.6981 -0.1210 0.6444 0.029 Uiso 1 1 calc R . . . .
C92 C 0.7688(2) -0.0726(2) 0.60965(9) 0.0273(8) Uani 1 1 d . . . . .
H92 H 0.7366 -0.0753 0.5875 0.033 Uiso 1 1 calc R . . . .
C93 C 0.8445(2) -0.0402(2) 0.61729(9) 0.0296(8) Uani 1 1 d . . . . .
H93 H 0.8722 -0.0133 0.6015 0.035 Uiso 1 1 calc R . . . .
C94 C 0.8740(2) -0.0541(2) 0.65329(9) 0.0292(8) Uani 1 1 d . . . . .
H94 H 0.9245 -0.0379 0.6652 0.035 Uiso 1 1 calc R . . . .
C95 C 0.81658(19) -0.09490(19) 0.66761(9) 0.0262(8) Uani 1 1 d . . . . .
H95 H 0.8215 -0.1149 0.6906 0.031 Uiso 1 1 calc R . . . .
C96 C 0.67151(17) 0.06416(17) 0.65838(7) 0.0143(6) Uani 1 1 d . . . . .
C97 C 0.58466(19) 0.0987(2) 0.70100(8) 0.0266(8) Uani 1 1 d . . . . .
H97A H 0.5968 0.1130 0.7258 0.032 Uiso 1 1 calc R . . . .
H97B H 0.5396 0.0596 0.6976 0.032 Uiso 1 1 calc R . . . .
C98 C 0.56279(19) 0.1755(2) 0.68016(8) 0.0224(7) Uani 1 1 d . . . . .
H98A H 0.6056 0.2171 0.6853 0.027 Uiso 1 1 calc R . . . .
H98B H 0.5137 0.1996 0.6860 0.027 Uiso 1 1 calc R . . . .
C99 C 0.55043(18) 0.1524(2) 0.64244(7) 0.0201(7) Uani 1 1 d . . . . .
H99A H 0.5024 0.1178 0.6367 0.024 Uiso 1 1 calc R . . . .
H99B H 0.5428 0.2031 0.6281 0.024 Uiso 1 1 calc R . . . .
C102 C 0.70079(18) 0.00808(19) 0.71654(7) 0.0174(7) Uani 1 1 d . . . . .
C103 C 0.67907(18) -0.0743(2) 0.71941(8) 0.0209(7) Uani 1 1 d . . . . .
C104 C 0.72369(19) -0.1228(2) 0.74505(8) 0.0239(7) Uani 1 1 d . . . . .
H104 H 0.7104 -0.1795 0.7470 0.029 Uiso 1 1 calc R . . . .
C105 C 0.78724(19) -0.0897(2) 0.76771(8) 0.0220(7) Uani 1 1 d . . . . .
C106 C 0.80486(18) -0.0064(2) 0.76495(7) 0.0202(7) Uani 1 1 d . . . . .
H106 H 0.8475 0.0167 0.7806 0.024 Uiso 1 1 calc R . . . .
C107 C 0.76192(18) 0.04410(19) 0.73993(7) 0.0182(7) Uani 1 1 d . . . . .
C108 C 0.60811(19) -0.1118(2) 0.69669(8) 0.0263(8) Uani 1 1 d . . . . .
H10A H 0.5604 -0.1001 0.7065 0.040 Uiso 1 1 calc GR . . . .
H10B H 0.6153 -0.1718 0.6953 0.040 Uiso 1 1 calc GR . . . .
H10C H 0.6026 -0.0878 0.6735 0.040 Uiso 1 1 calc GR . . . .
C109 C 0.8349(2) -0.1427(2) 0.79538(8) 0.0287(8) Uani 1 1 d . . . . .
H10D H 0.8001 -0.1646 0.8106 0.043 Uiso 1 1 calc GR . . . .
H10E H 0.8767 -0.1092 0.8089 0.043 Uiso 1 1 calc GR . . . .
H10F H 0.8588 -0.1887 0.7846 0.043 Uiso 1 1 calc GR . . . .
C110 C 0.7795(2) 0.13497(19) 0.73940(8) 0.0245(7) Uani 1 1 d . . . . .
H11A H 0.7978 0.1490 0.7178 0.037 Uiso 1 1 calc GR . . . .
H11B H 0.8208 0.1488 0.7590 0.037 Uiso 1 1 calc GR . . . .
H11C H 0.7315 0.1664 0.7410 0.037 Uiso 1 1 calc GR . . . .
C111 C 0.62259(17) 0.10022(18) 0.59851(7) 0.0149(6) Uani 1 1 d . . . . .
C112 C 0.64944(17) 0.16747(19) 0.58128(7) 0.0176(7) Uani 1 1 d . . . . .
C113 C 0.64917(18) 0.1598(2) 0.54583(8) 0.0220(7) Uani 1 1 d . . . . .
H113 H 0.6694 0.2039 0.5340 0.026 Uiso 1 1 calc R . . . .
C114 C 0.62030(19) 0.0899(2) 0.52749(8) 0.0241(7) Uani 1 1 d . . . . .
C115 C 0.58986(19) 0.0263(2) 0.54503(8) 0.0228(7) Uani 1 1 d . . . . .
H115 H 0.5682 -0.0210 0.5326 0.027 Uiso 1 1 calc R . . . .
C116 C 0.59026(17) 0.03013(19) 0.58050(7) 0.0181(7) Uani 1 1 d . . . . .
C117 C 0.67484(19) 0.24740(19) 0.59946(8) 0.0227(7) Uani 1 1 d . . . . .
H11D H 0.6308 0.2868 0.5957 0.034 Uiso 1 1 calc GR . . . .
H11E H 0.7198 0.2705 0.5903 0.034 Uiso 1 1 calc GR . . . .
H11F H 0.6905 0.2370 0.6242 0.034 Uiso 1 1 calc GR . . . .
C118 C 0.6209(2) 0.0835(2) 0.48923(8) 0.0381(10) Uani 1 1 d . . . . .
H11G H 0.6170 0.0253 0.4822 0.057 Uiso 1 1 calc GR . . . .
H11H H 0.6703 0.1069 0.4841 0.057 Uiso 1 1 calc GR . . . .
H11I H 0.5759 0.1142 0.4766 0.057 Uiso 1 1 calc GR . . . .
C119 C 0.55560(19) -0.0408(2) 0.59806(8) 0.0242(7) Uani 1 1 d . . . . .
H11J H 0.5967 -0.0822 0.6054 0.036 Uiso 1 1 calc GR . . . .
H11K H 0.5124 -0.0661 0.5819 0.036 Uiso 1 1 calc GR . . . .
H11L H 0.5352 -0.0200 0.6182 0.036 Uiso 1 1 calc GR . . . .
C120 C 0.17252(19) 0.7533(2) 0.51222(9) 0.0293(8) Uani 1 1 d . . . . .
C121 C 0.1670(2) 0.8367(2) 0.50552(9) 0.0364(9) Uani 1 1 d . . . . .
H121 H 0.1708 0.8746 0.5242 0.044 Uiso 1 1 calc R . . . .
C122 C 0.1558(2) 0.8665(3) 0.47195(11) 0.0478(11) Uani 1 1 d . . . . .
H122 H 0.1525 0.9244 0.4678 0.057 Uiso 1 1 calc R . . . .
C123 C 0.1497(2) 0.8123(3) 0.44478(10) 0.0502(12) Uani 1 1 d . . . . .
H123 H 0.1424 0.8322 0.4218 0.060 Uiso 1 1 calc R . . . .
C124 C 0.1543(2) 0.7290(3) 0.45130(11) 0.0525(13) Uani 1 1 d . . . . .
H124 H 0.1491 0.6909 0.4327 0.063 Uiso 1 1 calc R . . . .
C125 C 0.1664(2) 0.7002(3) 0.48470(11) 0.0454(11) Uani 1 1 d . . . . .
H125 H 0.1706 0.6423 0.4888 0.055 Uiso 1 1 calc R . . . .
C126 C 0.1861(3) 0.7219(3) 0.54899(10) 0.0493(11) Uani 1 1 d . . . . .
H12A H 0.2116 0.7652 0.5644 0.074 Uiso 1 1 calc GR . . . .
H12B H 0.2203 0.6729 0.5508 0.074 Uiso 1 1 calc GR . . . .
H12C H 0.1353 0.7072 0.5555 0.074 Uiso 1 1 calc GR . . . .
C130 C 0.4135(2) 0.2395(3) 0.52003(10) 0.0377(9) Uani 1 1 d . . . . .
C131 C 0.4230(2) 0.3219(3) 0.51499(11) 0.0472(11) Uani 1 1 d . . . . .
H131 H 0.4357 0.3575 0.5343 0.057 Uiso 1 1 calc R . . . .
C132 C 0.4145(3) 0.3546(3) 0.48203(14) 0.0589(13) Uani 1 1 d . . . . .
H132 H 0.4218 0.4121 0.4789 0.071 Uiso 1 1 calc R . . . .
C133 C 0.3954(2) 0.3038(3) 0.45403(11) 0.0515(12) Uani 1 1 d . . . . .
H133 H 0.3898 0.3256 0.4313 0.062 Uiso 1 1 calc R . . . .
C134 C 0.3846(3) 0.2222(3) 0.45922(12) 0.0598(13) Uani 1 1 d . . . . .
H134 H 0.3707 0.1864 0.4400 0.072 Uiso 1 1 calc R . . . .
C135 C 0.3935(3) 0.1908(3) 0.49179(12) 0.0572(13) Uani 1 1 d . . . . .
H135 H 0.3854 0.1333 0.4948 0.069 Uiso 1 1 calc R . . . .
C136 C 0.4267(3) 0.2036(4) 0.55622(12) 0.0827(19) Uani 1 1 d . . . . .
H13A H 0.4753 0.1706 0.5599 0.124 Uiso 1 1 calc GR . . . .
H13B H 0.3817 0.1683 0.5590 0.124 Uiso 1 1 calc GR . . . .
H13C H 0.4315 0.2486 0.5731 0.124 Uiso 1 1 calc GR . . . .


_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 2.3371(5) . ?
Ni1 C1 2.054(3) . ?
Ni1 C2 2.193(3) . ?
Ni1 C3 2.197(3) . ?
Ni1 C4 2.165(3) . ?
Ni1 C5 2.151(3) . ?
Ni1 C6 1.905(3) . ?
N1 C6 1.350(4) . ?
N1 C7 1.478(4) . ?
N1 C12 1.441(4) . ?
N2 C6 1.347(4) . ?
N2 C9 1.479(4) . ?
N2 C21 1.447(4) . ?
C1 H1 0.9500 . ?
C1 C2 1.429(5) . ?
C1 C5 1.433(5) . ?
C2 H2 0.9500 . ?
C2 C3 1.379(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.440(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.387(5) . ?
C5 H5 0.9500 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.510(4) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.515(4) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C12 C13 1.407(4) . ?
C12 C17 1.398(4) . ?
C13 C14 1.388(4) . ?
C13 C18 1.511(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.388(5) . ?
C15 C16 1.386(5) . ?
C15 C19 1.511(5) . ?
C16 H16 0.9500 . ?
C16 C17 1.385(4) . ?
C17 C20 1.503(4) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.396(4) . ?
C21 C26 1.397(4) . ?
C22 C23 1.396(4) . ?
C22 C27 1.506(4) . ?
C23 H23 0.9500 . ?
C23 C24 1.386(4) . ?
C24 C25 1.385(5) . ?
C24 C28 1.513(4) . ?
C25 H25 0.9500 . ?
C25 C26 1.400(4) . ?
C26 C29 1.508(4) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
Br61 Ni61 2.3414(5) . ?
Ni61 C61 2.061(3) . ?
Ni61 C62 2.191(3) . ?
Ni61 C63 2.192(3) . ?
Ni61 C64 2.153(3) . ?
Ni61 C65 2.156(3) . ?
Ni61 C66 1.913(3) . ?
N61 C66 1.352(4) . ?
N61 C67 1.477(4) . ?
N61 C72 1.447(4) . ?
N62 C66 1.348(4) . ?
N62 C69 1.477(4) . ?
N62 C81 1.443(4) . ?
C61 H61 0.9500 . ?
C61 C62 1.435(5) . ?
C61 C65 1.435(5) . ?
C62 H62 0.9500 . ?
C62 C63 1.380(5) . ?
C63 H63 0.9500 . ?
C63 C64 1.442(5) . ?
C64 H64 0.9500 . ?
C64 C65 1.385(5) . ?
C65 H65 0.9500 . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C67 C68 1.508(4) . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C68 C69 1.504(4) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C72 C73 1.394(4) . ?
C72 C77 1.406(4) . ?
C73 C74 1.394(4) . ?
C73 C78 1.511(4) . ?
C74 H74 0.9500 . ?
C74 C75 1.385(4) . ?
C75 C76 1.388(4) . ?
C75 C79 1.510(4) . ?
C76 H76 0.9500 . ?
C76 C77 1.393(4) . ?
C77 C80 1.502(4) . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C81 C82 1.398(4) . ?
C81 C86 1.400(4) . ?
C82 C83 1.395(4) . ?
C82 C87 1.504(4) . ?
C83 H83 0.9500 . ?
C83 C84 1.391(5) . ?
C84 C85 1.386(5) . ?
C84 C88 1.511(4) . ?
C85 H85 0.9500 . ?
C85 C86 1.393(4) . ?
C86 C89 1.511(4) . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
C89 H89A 0.9800 . ?
C89 H89B 0.9800 . ?
C89 H89C 0.9800 . ?
Br31 Ni31 2.3441(5) . ?
Ni31 C31 2.056(4) . ?
Ni31 C32 2.147(3) . ?
Ni31 C33 2.153(3) . ?
Ni31 C34 2.184(3) . ?
Ni31 C35 2.173(3) . ?
Ni31 C36 1.904(3) . ?
N31 C36 1.347(4) . ?
N31 C37 1.471(4) . ?
N31 C42 1.451(4) . ?
N32 C36 1.344(4) . ?
N32 C39 1.477(4) . ?
N32 C51 1.450(3) . ?
C31 H31 0.9500 . ?
C31 C32 1.418(6) . ?
C31 C35 1.434(5) . ?
C32 H32 0.9500 . ?
C32 C33 1.383(5) . ?
C33 H33 0.9500 . ?
C33 C34 1.434(5) . ?
C34 H34 0.9500 . ?
C34 C35 1.382(5) . ?
C35 H35 0.9500 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.503(4) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C39 1.505(4) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C42 C43 1.398(4) . ?
C42 C47 1.395(4) . ?
C43 C44 1.391(4) . ?
C43 C48 1.515(4) . ?
C44 H44 0.9500 . ?
C44 C45 1.383(4) . ?
C45 C46 1.396(5) . ?
C45 C49 1.511(4) . ?
C46 H46 0.9500 . ?
C46 C47 1.397(4) . ?
C47 C50 1.502(4) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 C52 1.392(4) . ?
C51 C56 1.400(4) . ?
C52 C53 1.395(4) . ?
C52 C57 1.506(4) . ?
C53 H53 0.9500 . ?
C53 C54 1.386(4) . ?
C54 C55 1.389(4) . ?
C54 C58 1.509(4) . ?
C55 H55 0.9500 . ?
C55 C56 1.393(4) . ?
C56 C59 1.516(4) . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
Br91 Ni91 2.3365(5) . ?
Ni91 C91 2.054(3) . ?
Ni91 C92 2.157(3) . ?
Ni91 C93 2.169(3) . ?
Ni91 C94 2.180(3) . ?
Ni91 C95 2.178(3) . ?
Ni91 C96 1.906(3) . ?
N91 C96 1.340(4) . ?
N91 C97 1.479(4) . ?
N91 C102 1.450(4) . ?
N92 C96 1.350(4) . ?
N92 C99 1.476(4) . ?
N92 C111 1.446(3) . ?
C91 H91 0.9500 . ?
C91 C92 1.428(5) . ?
C91 C95 1.426(5) . ?
C92 H92 0.9500 . ?
C92 C93 1.384(5) . ?
C93 H93 0.9500 . ?
C93 C94 1.439(5) . ?
C94 H94 0.9500 . ?
C94 C95 1.383(5) . ?
C95 H95 0.9500 . ?
C97 H97A 0.9900 . ?
C97 H97B 0.9900 . ?
C97 C98 1.500(4) . ?
C98 H98A 0.9900 . ?
C98 H98B 0.9900 . ?
C98 C99 1.511(4) . ?
C99 H99A 0.9900 . ?
C99 H99B 0.9900 . ?
C102 C103 1.394(4) . ?
C102 C107 1.399(4) . ?
C103 C104 1.398(4) . ?
C103 C108 1.509(4) . ?
C104 H104 0.9500 . ?
C104 C105 1.393(4) . ?
C105 C106 1.388(4) . ?
C105 C109 1.512(4) . ?
C106 H106 0.9500 . ?
C106 C107 1.390(4) . ?
C107 C110 1.501(4) . ?
C108 H10A 0.9800 . ?
C108 H10B 0.9800 . ?
C108 H10C 0.9800 . ?
C109 H10D 0.9800 . ?
C109 H10E 0.9800 . ?
C109 H10F 0.9800 . ?
C110 H11A 0.9800 . ?
C110 H11B 0.9800 . ?
C110 H11C 0.9800 . ?
C111 C112 1.400(4) . ?
C111 C116 1.400(4) . ?
C112 C113 1.400(4) . ?
C112 C117 1.505(4) . ?
C113 H113 0.9500 . ?
C113 C114 1.386(5) . ?
C114 C115 1.389(4) . ?
C114 C118 1.511(4) . ?
C115 H115 0.9500 . ?
C115 C116 1.396(4) . ?
C116 C119 1.512(4) . ?
C117 H11D 0.9800 . ?
C117 H11E 0.9800 . ?
C117 H11F 0.9800 . ?
C118 H11G 0.9800 . ?
C118 H11H 0.9800 . ?
C118 H11I 0.9800 . ?
C119 H11J 0.9800 . ?
C119 H11K 0.9800 . ?
C119 H11L 0.9800 . ?
C120 C121 1.375(5) . ?
C120 C125 1.372(5) . ?
C120 C126 1.514(5) . ?
C121 H121 0.9500 . ?
C121 C122 1.388(5) . ?
C122 H122 0.9500 . ?
C122 C123 1.373(6) . ?
C123 H123 0.9500 . ?
C123 C124 1.370(6) . ?
C124 H124 0.9500 . ?
C124 C125 1.377(6) . ?
C125 H125 0.9500 . ?
C126 H12A 0.9800 . ?
C126 H12B 0.9800 . ?
C126 H12C 0.9800 . ?
C130 C131 1.361(6) . ?
C130 C135 1.358(6) . ?
C130 C136 1.519(6) . ?
C131 H131 0.9500 . ?
C131 C132 1.384(6) . ?
C132 H132 0.9500 . ?
C132 C133 1.368(6) . ?
C133 H133 0.9500 . ?
C133 C134 1.353(6) . ?
C134 H134 0.9500 . ?
C134 C135 1.363(6) . ?
C135 H135 0.9500 . ?
C136 H13A 0.9800 . ?
C136 H13B 0.9800 . ?
C136 H13C 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
C1 Ni1 Br1 161.38(10) . . ?
C1 Ni1 C2 39.16(13) . . ?
C1 Ni1 C3 64.02(13) . . ?
C1 Ni1 C4 64.83(14) . . ?
C1 Ni1 C5 39.78(13) . . ?
C2 Ni1 Br1 127.59(9) . . ?
C2 Ni1 C3 36.61(12) . . ?
C3 Ni1 Br1 98.04(9) . . ?
C4 Ni1 Br1 98.30(10) . . ?
C4 Ni1 C2 63.50(12) . . ?
C4 Ni1 C3 38.54(12) . . ?
C5 Ni1 Br1 129.41(10) . . ?
C5 Ni1 C2 64.65(12) . . ?
C5 Ni1 C3 63.62(13) . . ?
C5 Ni1 C4 37.49(13) . . ?
C6 Ni1 Br1 95.50(9) . . ?
C6 Ni1 C1 102.98(13) . . ?
C6 Ni1 C2 119.28(12) . . ?
C6 Ni1 C3 154.08(12) . . ?
C6 Ni1 C4 158.31(13) . . ?
C6 Ni1 C5 121.81(13) . . ?
C6 N1 C7 122.9(3) . . ?
C6 N1 C12 122.9(2) . . ?
C12 N1 C7 114.0(2) . . ?
C6 N2 C9 125.5(2) . . ?
C6 N2 C21 120.4(2) . . ?
C21 N2 C9 113.9(2) . . ?
Ni1 C1 H1 116.8 . . ?
C2 C1 Ni1 75.69(19) . . ?
C2 C1 H1 125.7 . . ?
C2 C1 C5 108.5(3) . . ?
C5 C1 Ni1 73.76(19) . . ?
C5 C1 H1 125.7 . . ?
Ni1 C2 H2 127.9 . . ?
C1 C2 Ni1 65.15(17) . . ?
C1 C2 H2 126.5 . . ?
C3 C2 Ni1 71.86(18) . . ?
C3 C2 C1 106.9(3) . . ?
C3 C2 H2 126.5 . . ?
Ni1 C3 H3 125.0 . . ?
C2 C3 Ni1 71.54(18) . . ?
C2 C3 H3 125.5 . . ?
C2 C3 C4 108.9(3) . . ?
C4 C3 Ni1 69.54(17) . . ?
C4 C3 H3 125.5 . . ?
Ni1 C4 H4 123.2 . . ?
C3 C4 Ni1 71.92(18) . . ?
C3 C4 H4 125.8 . . ?
C5 C4 Ni1 70.69(18) . . ?
C5 C4 C3 108.3(3) . . ?
C5 C4 H4 125.8 . . ?
Ni1 C5 H5 126.6 . . ?
C1 C5 Ni1 66.46(18) . . ?
C1 C5 H5 126.6 . . ?
C4 C5 Ni1 71.83(19) . . ?
C4 C5 C1 106.8(3) . . ?
C4 C5 H5 126.6 . . ?
N1 C6 Ni1 122.1(2) . . ?
N2 C6 Ni1 121.0(2) . . ?
N2 C6 N1 116.7(3) . . ?
N1 C7 H7A 109.8 . . ?
N1 C7 H7B 109.8 . . ?
N1 C7 C8 109.5(2) . . ?
H7A C7 H7B 108.2 . . ?
C8 C7 H7A 109.8 . . ?
C8 C7 H7B 109.8 . . ?
C7 C8 H8A 110.2 . . ?
C7 C8 H8B 110.2 . . ?
C7 C8 C9 107.7(3) . . ?
H8A C8 H8B 108.5 . . ?
C9 C8 H8A 110.2 . . ?
C9 C8 H8B 110.2 . . ?
N2 C9 C8 110.3(3) . . ?
N2 C9 H9A 109.6 . . ?
N2 C9 H9B 109.6 . . ?
C8 C9 H9A 109.6 . . ?
C8 C9 H9B 109.6 . . ?
H9A C9 H9B 108.1 . . ?
C13 C12 N1 119.5(3) . . ?
C17 C12 N1 119.2(3) . . ?
C17 C12 C13 120.7(3) . . ?
C12 C13 C18 122.3(3) . . ?
C14 C13 C12 118.1(3) . . ?
C14 C13 C18 119.5(3) . . ?
C13 C14 H14 118.9 . . ?
C15 C14 C13 122.2(3) . . ?
C15 C14 H14 118.9 . . ?
C14 C15 C19 121.1(3) . . ?
C16 C15 C14 118.1(3) . . ?
C16 C15 C19 120.8(3) . . ?
C15 C16 H16 119.0 . . ?
C17 C16 C15 122.1(3) . . ?
C17 C16 H16 119.0 . . ?
C12 C17 C20 121.4(3) . . ?
C16 C17 C12 118.7(3) . . ?
C16 C17 C20 119.8(3) . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C15 C19 H19A 109.5 . . ?
C15 C19 H19B 109.5 . . ?
C15 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 N2 120.3(3) . . ?
C22 C21 C26 121.2(3) . . ?
C26 C21 N2 118.4(3) . . ?
C21 C22 C27 121.9(3) . . ?
C23 C22 C21 118.1(3) . . ?
C23 C22 C27 120.1(3) . . ?
C22 C23 H23 118.9 . . ?
C24 C23 C22 122.1(3) . . ?
C24 C23 H23 118.9 . . ?
C23 C24 C28 120.7(3) . . ?
C25 C24 C23 118.4(3) . . ?
C25 C24 C28 120.9(3) . . ?
C24 C25 H25 119.2 . . ?
C24 C25 C26 121.7(3) . . ?
C26 C25 H25 119.2 . . ?
C21 C26 C25 118.3(3) . . ?
C21 C26 C29 122.2(3) . . ?
C25 C26 C29 119.6(3) . . ?
C22 C27 H27A 109.5 . . ?
C22 C27 H27B 109.5 . . ?
C22 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C24 C28 H28A 109.5 . . ?
C24 C28 H28B 109.5 . . ?
C24 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C61 Ni61 Br61 160.41(10) . . ?
C61 Ni61 C62 39.29(13) . . ?
C61 Ni61 C63 64.29(14) . . ?
C61 Ni61 C64 64.88(13) . . ?
C61 Ni61 C65 39.72(13) . . ?
C62 Ni61 Br61 128.64(10) . . ?
C62 Ni61 C63 36.69(12) . . ?
C63 Ni61 Br61 97.78(10) . . ?
C64 Ni61 Br61 96.37(10) . . ?
C64 Ni61 C62 63.61(12) . . ?
C64 Ni61 C63 38.77(12) . . ?
C64 Ni61 C65 37.50(13) . . ?
C65 Ni61 Br61 126.80(10) . . ?
C65 Ni61 C62 64.71(13) . . ?
C65 Ni61 C63 63.87(13) . . ?
C66 Ni61 Br61 96.88(9) . . ?
C66 Ni61 C61 102.71(13) . . ?
C66 Ni61 C62 117.54(12) . . ?
C66 Ni61 C63 151.84(12) . . ?
C66 Ni61 C64 160.06(13) . . ?
C66 Ni61 C65 123.13(13) . . ?
C66 N61 C67 123.3(2) . . ?
C66 N61 C72 121.5(2) . . ?
C72 N61 C67 114.8(2) . . ?
C66 N62 C69 125.0(2) . . ?
C66 N62 C81 121.5(2) . . ?
C81 N62 C69 113.5(2) . . ?
Ni61 C61 H61 117.2 . . ?
C62 C61 Ni61 75.25(19) . . ?
C62 C61 H61 125.8 . . ?
C62 C61 C65 108.3(3) . . ?
C65 C61 Ni61 73.70(19) . . ?
C65 C61 H61 125.8 . . ?
Ni61 C62 H62 127.9 . . ?
C61 C62 Ni61 65.46(17) . . ?
C61 C62 H62 126.4 . . ?
C63 C62 Ni61 71.69(18) . . ?
C63 C62 C61 107.2(3) . . ?
C63 C62 H62 126.4 . . ?
Ni61 C63 H63 125.0 . . ?
C62 C63 Ni61 71.62(18) . . ?
C62 C63 H63 125.8 . . ?
C62 C63 C64 108.4(3) . . ?
C64 C63 Ni61 69.14(17) . . ?
C64 C63 H63 125.8 . . ?
Ni61 C64 H64 122.6 . . ?
C63 C64 Ni61 72.09(18) . . ?
C63 C64 H64 125.6 . . ?
C65 C64 Ni61 71.38(19) . . ?
C65 C64 C63 108.9(3) . . ?
C65 C64 H64 125.6 . . ?
Ni61 C65 H65 127.1 . . ?
C61 C65 Ni61 66.58(18) . . ?
C61 C65 H65 126.7 . . ?
C64 C65 Ni61 71.1(2) . . ?
C64 C65 C61 106.6(3) . . ?
C64 C65 H65 126.7 . . ?
N61 C66 Ni61 121.4(2) . . ?
N62 C66 Ni61 121.6(2) . . ?
N62 C66 N61 117.0(3) . . ?
N61 C67 H67A 109.7 . . ?
N61 C67 H67B 109.7 . . ?
N61 C67 C68 109.9(2) . . ?
H67A C67 H67B 108.2 . . ?
C68 C67 H67A 109.7 . . ?
C68 C67 H67B 109.7 . . ?
C67 C68 H68A 110.1 . . ?
C67 C68 H68B 110.1 . . ?
H68A C68 H68B 108.4 . . ?
C69 C68 C67 108.2(3) . . ?
C69 C68 H68A 110.1 . . ?
C69 C68 H68B 110.1 . . ?
N62 C69 C68 109.8(2) . . ?
N62 C69 H69A 109.7 . . ?
N62 C69 H69B 109.7 . . ?
C68 C69 H69A 109.7 . . ?
C68 C69 H69B 109.7 . . ?
H69A C69 H69B 108.2 . . ?
C73 C72 N61 119.7(3) . . ?
C73 C72 C77 121.4(3) . . ?
C77 C72 N61 118.7(3) . . ?
C72 C73 C74 118.4(3) . . ?
C72 C73 C78 122.8(3) . . ?
C74 C73 C78 118.8(3) . . ?
C73 C74 H74 119.1 . . ?
C75 C74 C73 121.8(3) . . ?
C75 C74 H74 119.1 . . ?
C74 C75 C76 118.3(3) . . ?
C74 C75 C79 121.1(3) . . ?
C76 C75 C79 120.6(3) . . ?
C75 C76 H76 118.8 . . ?
C75 C76 C77 122.4(3) . . ?
C77 C76 H76 118.8 . . ?
C72 C77 C80 122.6(3) . . ?
C76 C77 C72 117.5(3) . . ?
C76 C77 C80 119.8(3) . . ?
C73 C78 H78A 109.5 . . ?
C73 C78 H78B 109.5 . . ?
C73 C78 H78C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C75 C79 H79A 109.5 . . ?
C75 C79 H79B 109.5 . . ?
C75 C79 H79C 109.5 . . ?
H79A C79 H79B 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C77 C80 H80A 109.5 . . ?
C77 C80 H80B 109.5 . . ?
C77 C80 H80C 109.5 . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C82 C81 N62 119.9(3) . . ?
C82 C81 C86 121.5(3) . . ?
C86 C81 N62 118.3(3) . . ?
C81 C82 C87 121.4(3) . . ?
C83 C82 C81 117.7(3) . . ?
C83 C82 C87 120.8(3) . . ?
C82 C83 H83 118.9 . . ?
C84 C83 C82 122.3(3) . . ?
C84 C83 H83 118.9 . . ?
C83 C84 C88 120.8(3) . . ?
C85 C84 C83 118.3(3) . . ?
C85 C84 C88 120.9(3) . . ?
C84 C85 H85 119.1 . . ?
C84 C85 C86 121.7(3) . . ?
C86 C85 H85 119.1 . . ?
C81 C86 C89 122.4(3) . . ?
C85 C86 C81 118.4(3) . . ?
C85 C86 C89 119.2(3) . . ?
C82 C87 H87A 109.5 . . ?
C82 C87 H87B 109.5 . . ?
C82 C87 H87C 109.5 . . ?
H87A C87 H87B 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C84 C88 H88A 109.5 . . ?
C84 C88 H88B 109.5 . . ?
C84 C88 H88C 109.5 . . ?
H88A C88 H88B 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
C86 C89 H89A 109.5 . . ?
C86 C89 H89B 109.5 . . ?
C86 C89 H89C 109.5 . . ?
H89A C89 H89B 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
C31 Ni31 Br31 160.31(10) . . ?
C31 Ni31 C32 39.35(16) . . ?
C31 Ni31 C33 64.63(14) . . ?
C31 Ni31 C34 64.50(14) . . ?
C31 Ni31 C35 39.52(15) . . ?
C32 Ni31 Br31 125.48(12) . . ?
C32 Ni31 C33 37.53(13) . . ?
C32 Ni31 C34 63.92(13) . . ?
C32 Ni31 C35 64.74(15) . . ?
C33 Ni31 Br31 95.95(10) . . ?
C33 Ni31 C34 38.61(12) . . ?
C33 Ni31 C35 63.63(13) . . ?
C34 Ni31 Br31 98.63(9) . . ?
C35 Ni31 Br31 130.40(10) . . ?
C35 Ni31 C34 36.99(12) . . ?
C36 Ni31 Br31 96.53(9) . . ?
C36 Ni31 C31 102.98(13) . . ?
C36 Ni31 C32 122.31(13) . . ?
C36 Ni31 C33 159.03(13) . . ?
C36 Ni31 C34 153.37(12) . . ?
C36 Ni31 C35 118.51(13) . . ?
C36 N31 C37 123.8(2) . . ?
C36 N31 C42 121.1(2) . . ?
C42 N31 C37 114.6(2) . . ?
C36 N32 C39 124.6(2) . . ?
C36 N32 C51 121.3(2) . . ?
C51 N32 C39 113.9(2) . . ?
Ni31 C31 H31 117.7 . . ?
C32 C31 Ni31 73.8(2) . . ?
C32 C31 H31 125.8 . . ?
C32 C31 C35 108.4(3) . . ?
C35 C31 Ni31 74.6(2) . . ?
C35 C31 H31 125.8 . . ?
Ni31 C32 H32 126.7 . . ?
C31 C32 Ni31 66.86(19) . . ?
C31 C32 H32 126.5 . . ?
C33 C32 Ni31 71.45(19) . . ?
C33 C32 C31 107.0(3) . . ?
C33 C32 H32 126.5 . . ?
Ni31 C33 H33 123.2 . . ?
C32 C33 Ni31 71.02(19) . . ?
C32 C33 H33 125.5 . . ?
C32 C33 C34 108.9(3) . . ?
C34 C33 Ni31 71.86(18) . . ?
C34 C33 H33 125.5 . . ?
Ni31 C34 H34 125.1 . . ?
C33 C34 Ni31 69.53(18) . . ?
C33 C34 H34 125.9 . . ?
C35 C34 Ni31 71.07(19) . . ?
C35 C34 C33 108.1(3) . . ?
C35 C34 H34 125.9 . . ?
Ni31 C35 H35 127.2 . . ?
C31 C35 Ni31 65.9(2) . . ?
C31 C35 H35 126.5 . . ?
C34 C35 Ni31 71.94(19) . . ?
C34 C35 C31 107.1(3) . . ?
C34 C35 H35 126.5 . . ?
N31 C36 Ni31 121.5(2) . . ?
N32 C36 Ni31 121.5(2) . . ?
N32 C36 N31 116.8(3) . . ?
N31 C37 H37A 109.7 . . ?
N31 C37 H37B 109.7 . . ?
N31 C37 C38 110.0(2) . . ?
H37A C37 H37B 108.2 . . ?
C38 C37 H37A 109.7 . . ?
C38 C37 H37B 109.7 . . ?
C37 C38 H38A 110.2 . . ?
C37 C38 H38B 110.2 . . ?
C37 C38 C39 107.8(3) . . ?
H38A C38 H38B 108.5 . . ?
C39 C38 H38A 110.2 . . ?
C39 C38 H38B 110.2 . . ?
N32 C39 C38 109.9(2) . . ?
N32 C39 H39A 109.7 . . ?
N32 C39 H39B 109.7 . . ?
C38 C39 H39A 109.7 . . ?
C38 C39 H39B 109.7 . . ?
H39A C39 H39B 108.2 . . ?
C43 C42 N31 118.7(3) . . ?
C47 C42 N31 119.7(3) . . ?
C47 C42 C43 121.4(3) . . ?
C42 C43 C48 122.2(3) . . ?
C44 C43 C42 118.4(3) . . ?
C44 C43 C48 119.4(3) . . ?
C43 C44 H44 119.0 . . ?
C45 C44 C43 121.9(3) . . ?
C45 C44 H44 119.0 . . ?
C44 C45 C46 118.4(3) . . ?
C44 C45 C49 120.7(3) . . ?
C46 C45 C49 120.9(3) . . ?
C45 C46 H46 119.2 . . ?
C45 C46 C47 121.7(3) . . ?
C47 C46 H46 119.2 . . ?
C42 C47 C46 118.1(3) . . ?
C42 C47 C50 122.5(3) . . ?
C46 C47 C50 119.4(3) . . ?
C43 C48 H48A 109.5 . . ?
C43 C48 H48B 109.5 . . ?
C43 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C45 C49 H49A 109.5 . . ?
C45 C49 H49B 109.5 . . ?
C45 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C47 C50 H50A 109.5 . . ?
C47 C50 H50B 109.5 . . ?
C47 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C52 C51 N32 119.8(3) . . ?
C52 C51 C56 121.5(3) . . ?
C56 C51 N32 118.4(3) . . ?
C51 C52 C53 118.1(3) . . ?
C51 C52 C57 122.5(3) . . ?
C53 C52 C57 119.4(3) . . ?
C52 C53 H53 118.9 . . ?
C54 C53 C52 122.1(3) . . ?
C54 C53 H53 118.9 . . ?
C53 C54 C55 118.1(3) . . ?
C53 C54 C58 121.2(3) . . ?
C55 C54 C58 120.6(3) . . ?
C54 C55 H55 119.0 . . ?
C54 C55 C56 122.0(3) . . ?
C56 C55 H55 119.0 . . ?
C51 C56 C59 123.7(3) . . ?
C55 C56 C51 118.0(3) . . ?
C55 C56 C59 118.3(3) . . ?
C52 C57 H57A 109.5 . . ?
C52 C57 H57B 109.5 . . ?
C52 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C54 C58 H58A 109.5 . . ?
C54 C58 H58B 109.5 . . ?
C54 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C56 C59 H59A 109.5 . . ?
C56 C59 H59B 109.5 . . ?
C56 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C91 Ni91 Br91 160.34(9) . . ?
C91 Ni91 C92 39.54(13) . . ?
C91 Ni91 C93 64.65(13) . . ?
C91 Ni91 C94 64.31(13) . . ?
C91 Ni91 C95 39.23(12) . . ?
C92 Ni91 Br91 130.01(9) . . ?
C92 Ni91 C93 37.33(13) . . ?
C92 Ni91 C94 63.72(13) . . ?
C92 Ni91 C95 64.62(13) . . ?
C93 Ni91 Br91 98.20(10) . . ?
C93 Ni91 C94 38.65(13) . . ?
C93 Ni91 C95 63.67(13) . . ?
C94 Ni91 Br91 96.41(9) . . ?
C95 Ni91 Br91 125.89(9) . . ?
C95 Ni91 C94 37.00(12) . . ?
C96 Ni91 Br91 96.22(9) . . ?
C96 Ni91 C91 103.19(12) . . ?
C96 Ni91 C92 120.41(13) . . ?
C96 Ni91 C93 156.21(13) . . ?
C96 Ni91 C94 156.41(13) . . ?
C96 Ni91 C95 120.82(12) . . ?
C96 N91 C97 123.9(2) . . ?
C96 N91 C102 121.3(2) . . ?
C102 N91 C97 114.5(2) . . ?
C96 N92 C99 125.2(2) . . ?
C96 N92 C111 121.0(2) . . ?
C111 N92 C99 113.3(2) . . ?
Ni91 C91 H91 117.1 . . ?
C92 C91 Ni91 74.09(19) . . ?
C92 C91 H91 125.7 . . ?
C95 C91 Ni91 75.08(19) . . ?
C95 C91 H91 125.7 . . ?
C95 C91 C92 108.6(3) . . ?
Ni91 C92 H92 126.8 . . ?
C91 C92 Ni91 66.37(17) . . ?
C91 C92 H92 126.5 . . ?
C93 C92 Ni91 71.80(19) . . ?
C93 C92 C91 107.0(3) . . ?
C93 C92 H92 126.5 . . ?
Ni91 C93 H93 123.8 . . ?
C92 C93 Ni91 70.86(18) . . ?
C92 C93 H93 125.8 . . ?
C92 C93 C94 108.3(3) . . ?
C94 C93 Ni91 71.10(18) . . ?
C94 C93 H93 125.8 . . ?
Ni91 C94 H94 124.3 . . ?
C93 C94 Ni91 70.25(18) . . ?
C93 C94 H94 125.7 . . ?
C95 C94 Ni91 71.44(18) . . ?
C95 C94 C93 108.7(3) . . ?
C95 C94 H94 125.7 . . ?
Ni91 C95 H95 127.7 . . ?
C91 C95 Ni91 65.69(18) . . ?
C91 C95 H95 126.6 . . ?
C94 C95 Ni91 71.56(19) . . ?
C94 C95 C91 106.9(3) . . ?
C94 C95 H95 126.6 . . ?
N91 C96 Ni91 121.9(2) . . ?
N91 C96 N92 116.6(3) . . ?
N92 C96 Ni91 121.3(2) . . ?
N91 C97 H97A 109.7 . . ?
N91 C97 H97B 109.7 . . ?
N91 C97 C98 109.9(2) . . ?
H97A C97 H97B 108.2 . . ?
C98 C97 H97A 109.7 . . ?
C98 C97 H97B 109.7 . . ?
C97 C98 H98A 110.1 . . ?
C97 C98 H98B 110.1 . . ?
C97 C98 C99 108.2(3) . . ?
H98A C98 H98B 108.4 . . ?
C99 C98 H98A 110.1 . . ?
C99 C98 H98B 110.1 . . ?
N92 C99 C98 109.8(2) . . ?
N92 C99 H99A 109.7 . . ?
N92 C99 H99B 109.7 . . ?
C98 C99 H99A 109.7 . . ?
C98 C99 H99B 109.7 . . ?
H99A C99 H99B 108.2 . . ?
C103 C102 N91 118.8(3) . . ?
C103 C102 C107 121.7(3) . . ?
C107 C102 N91 119.3(3) . . ?
C102 C103 C104 118.3(3) . . ?
C102 C103 C108 122.4(3) . . ?
C104 C103 C108 119.3(3) . . ?
C103 C104 H104 119.4 . . ?
C105 C104 C103 121.3(3) . . ?
C105 C104 H104 119.4 . . ?
C104 C105 C109 120.7(3) . . ?
C106 C105 C104 118.7(3) . . ?
C106 C105 C109 120.5(3) . . ?
C105 C106 H106 119.0 . . ?
C105 C106 C107 121.9(3) . . ?
C107 C106 H106 119.0 . . ?
C102 C107 C110 121.9(3) . . ?
C106 C107 C102 118.0(3) . . ?
C106 C107 C110 120.1(3) . . ?
C103 C108 H10A 109.5 . . ?
C103 C108 H10B 109.5 . . ?
C103 C108 H10C 109.5 . . ?
H10A C108 H10B 109.5 . . ?
H10A C108 H10C 109.5 . . ?
H10B C108 H10C 109.5 . . ?
C105 C109 H10D 109.5 . . ?
C105 C109 H10E 109.5 . . ?
C105 C109 H10F 109.5 . . ?
H10D C109 H10E 109.5 . . ?
H10D C109 H10F 109.5 . . ?
H10E C109 H10F 109.5 . . ?
C107 C110 H11A 109.5 . . ?
C107 C110 H11B 109.5 . . ?
C107 C110 H11C 109.5 . . ?
H11A C110 H11B 109.5 . . ?
H11A C110 H11C 109.5 . . ?
H11B C110 H11C 109.5 . . ?
C112 C111 N92 119.8(3) . . ?
C116 C111 N92 118.7(3) . . ?
C116 C111 C112 121.2(3) . . ?
C111 C112 C117 121.9(3) . . ?
C113 C112 C111 117.9(3) . . ?
C113 C112 C117 120.1(3) . . ?
C112 C113 H113 118.9 . . ?
C114 C113 C112 122.1(3) . . ?
C114 C113 H113 118.9 . . ?
C113 C114 C115 118.4(3) . . ?
C113 C114 C118 120.8(3) . . ?
C115 C114 C118 120.8(3) . . ?
C114 C115 H115 119.1 . . ?
C114 C115 C116 121.7(3) . . ?
C116 C115 H115 119.1 . . ?
C111 C116 C119 122.3(3) . . ?
C115 C116 C111 118.4(3) . . ?
C115 C116 C119 119.2(3) . . ?
C112 C117 H11D 109.5 . . ?
C112 C117 H11E 109.5 . . ?
C112 C117 H11F 109.5 . . ?
H11D C117 H11E 109.5 . . ?
H11D C117 H11F 109.5 . . ?
H11E C117 H11F 109.5 . . ?
C114 C118 H11G 109.5 . . ?
C114 C118 H11H 109.5 . . ?
C114 C118 H11I 109.5 . . ?
H11G C118 H11H 109.5 . . ?
H11G C118 H11I 109.5 . . ?
H11H C118 H11I 109.5 . . ?
C116 C119 H11J 109.5 . . ?
C116 C119 H11K 109.5 . . ?
C116 C119 H11L 109.5 . . ?
H11J C119 H11K 109.5 . . ?
H11J C119 H11L 109.5 . . ?
H11K C119 H11L 109.5 . . ?
C121 C120 C126 120.5(3) . . ?
C125 C120 C121 118.0(3) . . ?
C125 C120 C126 121.6(4) . . ?
C120 C121 H121 119.4 . . ?
C120 C121 C122 121.1(4) . . ?
C122 C121 H121 119.4 . . ?
C121 C122 H122 120.0 . . ?
C123 C122 C121 120.0(4) . . ?
C123 C122 H122 120.0 . . ?
C122 C123 H123 120.4 . . ?
C124 C123 C122 119.2(4) . . ?
C124 C123 H123 120.4 . . ?
C123 C124 H124 119.8 . . ?
C123 C124 C125 120.4(4) . . ?
C125 C124 H124 119.8 . . ?
C120 C125 C124 121.4(4) . . ?
C120 C125 H125 119.3 . . ?
C124 C125 H125 119.3 . . ?
C120 C126 H12A 109.5 . . ?
C120 C126 H12B 109.5 . . ?
C120 C126 H12C 109.5 . . ?
H12A C126 H12B 109.5 . . ?
H12A C126 H12C 109.5 . . ?
H12B C126 H12C 109.5 . . ?
C131 C130 C136 120.6(4) . . ?
C135 C130 C131 117.9(4) . . ?
C135 C130 C136 121.5(4) . . ?
C130 C131 H131 119.6 . . ?
C130 C131 C132 120.9(4) . . ?
C132 C131 H131 119.6 . . ?
C131 C132 H132 120.0 . . ?
C133 C132 C131 119.9(4) . . ?
C133 C132 H132 120.0 . . ?
C132 C133 H133 120.6 . . ?
C134 C133 C132 118.9(4) . . ?
C134 C133 H133 120.6 . . ?
C133 C134 H134 119.7 . . ?
C133 C134 C135 120.6(4) . . ?
C135 C134 H134 119.7 . . ?
C130 C135 C134 121.7(4) . . ?
C130 C135 H135 119.1 . . ?
C134 C135 H135 119.1 . . ?
C130 C136 H13A 109.5 . . ?
C130 C136 H13B 109.5 . . ?
C130 C136 H13C 109.5 . . ?
H13A C136 H13B 109.5 . . ?
H13A C136 H13C 109.5 . . ?
H13B C136 H13C 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
Ni1 C1 C2 C3 60.0(2) . . . . ?
Ni1 C1 C5 C4 -60.9(2) . . . . ?
Ni1 C2 C3 C4 59.7(2) . . . . ?
Ni1 C3 C4 C5 61.7(2) . . . . ?
Ni1 C4 C5 C1 57.5(2) . . . . ?
N1 C7 C8 C9 57.7(3) . . . . ?
N1 C12 C13 C14 -175.0(3) . . . . ?
N1 C12 C13 C18 2.2(4) . . . . ?
N1 C12 C17 C16 174.9(3) . . . . ?
N1 C12 C17 C20 -1.6(4) . . . . ?
N2 C21 C22 C23 179.2(3) . . . . ?
N2 C21 C22 C27 -2.0(4) . . . . ?
N2 C21 C26 C25 -179.1(3) . . . . ?
N2 C21 C26 C29 1.6(4) . . . . ?
C1 C2 C3 Ni1 -55.8(2) . . . . ?
C1 C2 C3 C4 3.9(4) . . . . ?
C2 C1 C5 Ni1 68.4(2) . . . . ?
C2 C1 C5 C4 7.5(4) . . . . ?
C2 C3 C4 Ni1 -61.0(2) . . . . ?
C2 C3 C4 C5 0.7(4) . . . . ?
C3 C4 C5 Ni1 -62.4(2) . . . . ?
C3 C4 C5 C1 -5.0(4) . . . . ?
C5 C1 C2 Ni1 -67.1(2) . . . . ?
C5 C1 C2 C3 -7.1(4) . . . . ?
C6 N1 C7 C8 -34.4(4) . . . . ?
C6 N1 C12 C13 -81.4(4) . . . . ?
C6 N1 C12 C17 107.0(3) . . . . ?
C6 N2 C9 C8 17.8(4) . . . . ?
C6 N2 C21 C22 -96.7(3) . . . . ?
C6 N2 C21 C26 87.2(4) . . . . ?
C7 N1 C6 Ni1 174.8(2) . . . . ?
C7 N1 C6 N2 0.1(4) . . . . ?
C7 N1 C12 C13 94.1(3) . . . . ?
C7 N1 C12 C17 -77.5(3) . . . . ?
C7 C8 C9 N2 -49.9(3) . . . . ?
C9 N2 C6 Ni1 -165.9(2) . . . . ?
C9 N2 C6 N1 8.8(4) . . . . ?
C9 N2 C21 C22 87.9(3) . . . . ?
C9 N2 C21 C26 -88.2(3) . . . . ?
C12 N1 C6 Ni1 -10.1(4) . . . . ?
C12 N1 C6 N2 175.2(3) . . . . ?
C12 N1 C7 C8 150.1(3) . . . . ?
C12 C13 C14 C15 1.4(5) . . . . ?
C13 C12 C17 C16 3.5(4) . . . . ?
C13 C12 C17 C20 -173.1(3) . . . . ?
C13 C14 C15 C16 0.9(5) . . . . ?
C13 C14 C15 C19 179.4(3) . . . . ?
C14 C15 C16 C17 -1.0(5) . . . . ?
C15 C16 C17 C12 -1.1(5) . . . . ?
C15 C16 C17 C20 175.5(3) . . . . ?
C17 C12 C13 C14 -3.6(4) . . . . ?
C17 C12 C13 C18 173.7(3) . . . . ?
C18 C13 C14 C15 -176.0(3) . . . . ?
C19 C15 C16 C17 -179.6(3) . . . . ?
C21 N2 C6 Ni1 19.3(4) . . . . ?
C21 N2 C6 N1 -166.0(3) . . . . ?
C21 N2 C9 C8 -167.1(3) . . . . ?
C21 C22 C23 C24 0.9(5) . . . . ?
C22 C21 C26 C25 4.8(5) . . . . ?
C22 C21 C26 C29 -174.6(3) . . . . ?
C22 C23 C24 C25 2.9(5) . . . . ?
C22 C23 C24 C28 -176.3(3) . . . . ?
C23 C24 C25 C26 -2.9(5) . . . . ?
C24 C25 C26 C21 -0.8(5) . . . . ?
C24 C25 C26 C29 178.5(3) . . . . ?
C26 C21 C22 C23 -4.8(4) . . . . ?
C26 C21 C22 C27 174.0(3) . . . . ?
C27 C22 C23 C24 -178.0(3) . . . . ?
C28 C24 C25 C26 176.3(3) . . . . ?
Ni61 C61 C62 C63 59.8(2) . . . . ?
Ni61 C61 C65 C64 -60.2(2) . . . . ?
Ni61 C62 C63 C64 59.6(2) . . . . ?
Ni61 C63 C64 C65 62.3(2) . . . . ?
Ni61 C64 C65 C61 57.3(2) . . . . ?
N61 C67 C68 C69 55.7(3) . . . . ?
N61 C72 C73 C74 -178.5(3) . . . . ?
N61 C72 C73 C78 -1.0(4) . . . . ?
N61 C72 C77 C76 177.8(3) . . . . ?
N61 C72 C77 C80 -0.6(4) . . . . ?
N62 C81 C82 C83 -177.6(3) . . . . ?
N62 C81 C82 C87 -0.3(4) . . . . ?
N62 C81 C86 C85 177.1(3) . . . . ?
N62 C81 C86 C89 -1.7(4) . . . . ?
C61 C62 C63 Ni61 -55.9(2) . . . . ?
C61 C62 C63 C64 3.7(4) . . . . ?
C62 C61 C65 Ni61 67.9(2) . . . . ?
C62 C61 C65 C64 7.7(4) . . . . ?
C62 C63 C64 Ni61 -61.1(2) . . . . ?
C62 C63 C64 C65 1.1(4) . . . . ?
C63 C64 C65 Ni61 -62.7(2) . . . . ?
C63 C64 C65 C61 -5.5(4) . . . . ?
C65 C61 C62 Ni61 -66.9(2) . . . . ?
C65 C61 C62 C63 -7.1(4) . . . . ?
C66 N61 C67 C68 -29.4(4) . . . . ?
C66 N61 C72 C73 -76.2(4) . . . . ?
C66 N61 C72 C77 109.8(3) . . . . ?
C66 N62 C69 C68 23.8(4) . . . . ?
C66 N62 C81 C82 -90.7(4) . . . . ?
C66 N62 C81 C86 95.6(3) . . . . ?
C67 N61 C66 Ni61 174.4(2) . . . . ?
C67 N61 C66 N62 -2.1(4) . . . . ?
C67 N61 C72 C73 96.9(3) . . . . ?
C67 N61 C72 C77 -77.2(3) . . . . ?
C67 C68 C69 N62 -52.8(3) . . . . ?
C69 N62 C66 Ni61 -171.4(2) . . . . ?
C69 N62 C66 N61 5.1(4) . . . . ?
C69 N62 C81 C82 92.2(3) . . . . ?
C69 N62 C81 C86 -81.5(3) . . . . ?
C72 N61 C66 Ni61 -13.1(4) . . . . ?
C72 N61 C66 N62 170.4(3) . . . . ?
C72 N61 C67 C68 157.7(3) . . . . ?
C72 C73 C74 C75 2.3(4) . . . . ?
C73 C72 C77 C76 3.9(4) . . . . ?
C73 C72 C77 C80 -174.5(3) . . . . ?
C73 C74 C75 C76 0.5(5) . . . . ?
C73 C74 C75 C79 180.0(3) . . . . ?
C74 C75 C76 C77 -1.2(5) . . . . ?
C75 C76 C77 C72 -0.9(4) . . . . ?
C75 C76 C77 C80 177.5(3) . . . . ?
C77 C72 C73 C74 -4.6(4) . . . . ?
C77 C72 C73 C78 172.9(3) . . . . ?
C78 C73 C74 C75 -175.3(3) . . . . ?
C79 C75 C76 C77 179.3(3) . . . . ?
C81 N62 C66 Ni61 11.9(4) . . . . ?
C81 N62 C66 N61 -171.6(3) . . . . ?
C81 N62 C69 C68 -159.3(3) . . . . ?
C81 C82 C83 C84 1.7(5) . . . . ?
C82 C81 C86 C85 3.6(5) . . . . ?
C82 C81 C86 C89 -175.3(3) . . . . ?
C82 C83 C84 C85 1.1(5) . . . . ?
C82 C83 C84 C88 -179.5(3) . . . . ?
C83 C84 C85 C86 -1.7(5) . . . . ?
C84 C85 C86 C81 -0.6(5) . . . . ?
C84 C85 C86 C89 178.3(3) . . . . ?
C86 C81 C82 C83 -4.1(4) . . . . ?
C86 C81 C82 C87 173.2(3) . . . . ?
C87 C82 C83 C84 -175.6(3) . . . . ?
C88 C84 C85 C86 179.0(3) . . . . ?
Ni31 C31 C32 C33 60.5(3) . . . . ?
Ni31 C31 C35 C34 -60.4(2) . . . . ?
Ni31 C32 C33 C34 62.2(2) . . . . ?
Ni31 C33 C34 C35 60.9(2) . . . . ?
Ni31 C34 C35 C31 56.6(2) . . . . ?
N31 C37 C38 C39 55.4(3) . . . . ?
N31 C42 C43 C44 -178.4(3) . . . . ?
N31 C42 C43 C48 0.5(4) . . . . ?
N31 C42 C47 C46 178.7(3) . . . . ?
N31 C42 C47 C50 -1.0(4) . . . . ?
N32 C51 C52 C53 -177.8(3) . . . . ?
N32 C51 C52 C57 0.0(4) . . . . ?
N32 C51 C56 C55 177.5(3) . . . . ?
N32 C51 C56 C59 -1.5(4) . . . . ?
C31 C32 C33 Ni31 -57.6(2) . . . . ?
C31 C32 C33 C34 4.6(4) . . . . ?
C32 C31 C35 Ni31 66.6(3) . . . . ?
C32 C31 C35 C34 6.2(4) . . . . ?
C32 C33 C34 Ni31 -61.7(2) . . . . ?
C32 C33 C34 C35 -0.8(4) . . . . ?
C33 C34 C35 Ni31 -59.9(2) . . . . ?
C33 C34 C35 C31 -3.3(4) . . . . ?
C35 C31 C32 Ni31 -67.2(2) . . . . ?
C35 C31 C32 C33 -6.7(4) . . . . ?
C36 N31 C37 C38 -28.3(4) . . . . ?
C36 N31 C42 C43 -85.1(4) . . . . ?
C36 N31 C42 C47 100.9(3) . . . . ?
C36 N32 C39 C38 24.3(4) . . . . ?
C36 N32 C51 C52 -104.3(3) . . . . ?
C36 N32 C51 C56 82.2(4) . . . . ?
C37 N31 C36 Ni31 170.4(2) . . . . ?
C37 N31 C36 N32 -3.4(4) . . . . ?
C37 N31 C42 C43 87.5(3) . . . . ?
C37 N31 C42 C47 -86.5(3) . . . . ?
C37 C38 C39 N32 -53.3(3) . . . . ?
C39 N32 C36 Ni31 -168.3(2) . . . . ?
C39 N32 C36 N31 5.5(4) . . . . ?
C39 N32 C51 C52 81.2(3) . . . . ?
C39 N32 C51 C56 -92.2(3) . . . . ?
C42 N31 C36 Ni31 -17.8(4) . . . . ?
C42 N31 C36 N32 168.4(3) . . . . ?
C42 N31 C37 C38 159.4(3) . . . . ?
C42 C43 C44 C45 0.7(5) . . . . ?
C43 C42 C47 C46 4.9(4) . . . . ?
C43 C42 C47 C50 -174.8(3) . . . . ?
C43 C44 C45 C46 2.5(5) . . . . ?
C43 C44 C45 C49 -179.7(3) . . . . ?
C44 C45 C46 C47 -2.1(5) . . . . ?
C45 C46 C47 C42 -1.5(4) . . . . ?
C45 C46 C47 C50 178.2(3) . . . . ?
C47 C42 C43 C44 -4.5(4) . . . . ?
C47 C42 C43 C48 174.4(3) . . . . ?
C48 C43 C44 C45 -178.2(3) . . . . ?
C49 C45 C46 C47 -179.9(3) . . . . ?
C51 N32 C36 Ni31 17.9(4) . . . . ?
C51 N32 C36 N31 -168.3(3) . . . . ?
C51 N32 C39 C38 -161.4(3) . . . . ?
C51 C52 C53 C54 2.2(5) . . . . ?
C52 C51 C56 C55 4.2(4) . . . . ?
C52 C51 C56 C59 -174.8(3) . . . . ?
C52 C53 C54 C55 0.5(5) . . . . ?
C52 C53 C54 C58 179.7(3) . . . . ?
C53 C54 C55 C56 -0.9(5) . . . . ?
C54 C55 C56 C51 -1.4(5) . . . . ?
C54 C55 C56 C59 177.7(3) . . . . ?
C56 C51 C52 C53 -4.6(4) . . . . ?
C56 C51 C52 C57 173.2(3) . . . . ?
C57 C52 C53 C54 -175.7(3) . . . . ?
C58 C54 C55 C56 179.9(3) . . . . ?
Ni91 C91 C92 C93 60.7(2) . . . . ?
Ni91 C91 C95 C94 -60.0(2) . . . . ?
Ni91 C92 C93 C94 61.6(2) . . . . ?
Ni91 C93 C94 C95 61.4(2) . . . . ?
Ni91 C94 C95 C91 56.3(2) . . . . ?
N91 C97 C98 C99 55.3(3) . . . . ?
N91 C102 C103 C104 -179.3(3) . . . . ?
N91 C102 C103 C108 -1.3(4) . . . . ?
N91 C102 C107 C106 179.5(2) . . . . ?
N91 C102 C107 C110 1.9(4) . . . . ?
N92 C111 C112 C113 -178.3(3) . . . . ?
N92 C111 C112 C117 -0.9(4) . . . . ?
N92 C111 C116 C115 177.1(3) . . . . ?
N92 C111 C116 C119 -2.5(4) . . . . ?
C91 C92 C93 Ni91 -57.2(2) . . . . ?
C91 C92 C93 C94 4.4(4) . . . . ?
C92 C91 C95 Ni91 67.1(2) . . . . ?
C92 C91 C95 C94 7.1(4) . . . . ?
C92 C93 C94 Ni91 -61.4(2) . . . . ?
C92 C93 C94 C95 0.0(4) . . . . ?
C93 C94 C95 Ni91 -60.7(2) . . . . ?
C93 C94 C95 C91 -4.4(4) . . . . ?
C95 C91 C92 Ni91 -67.8(2) . . . . ?
C95 C91 C92 C93 -7.1(4) . . . . ?
C96 N91 C97 C98 -29.8(4) . . . . ?
C96 N91 C102 C103 -89.0(4) . . . . ?
C96 N91 C102 C107 96.0(3) . . . . ?
C96 N92 C99 C98 23.0(4) . . . . ?
C96 N92 C111 C112 -108.4(3) . . . . ?
C96 N92 C111 C116 78.4(4) . . . . ?
C97 N91 C96 Ni91 172.2(2) . . . . ?
C97 N91 C96 N92 -1.7(4) . . . . ?
C97 N91 C102 C103 86.3(3) . . . . ?
C97 N91 C102 C107 -88.7(3) . . . . ?
C97 C98 C99 N92 -52.0(3) . . . . ?
C99 N92 C96 Ni91 -168.7(2) . . . . ?
C99 N92 C96 N91 5.3(4) . . . . ?
C99 N92 C111 C112 79.2(3) . . . . ?
C99 N92 C111 C116 -94.0(3) . . . . ?
C102 N91 C96 Ni91 -13.0(4) . . . . ?
C102 N91 C96 N92 173.1(3) . . . . ?
C102 N91 C97 C98 155.1(3) . . . . ?
C102 C103 C104 C105 1.4(5) . . . . ?
C103 C102 C107 C106 4.6(4) . . . . ?
C103 C102 C107 C110 -172.9(3) . . . . ?
C103 C104 C105 C106 1.4(5) . . . . ?
C103 C104 C105 C109 179.8(3) . . . . ?
C104 C105 C106 C107 -1.1(5) . . . . ?
C105 C106 C107 C102 -1.8(4) . . . . ?
C105 C106 C107 C110 175.8(3) . . . . ?
C107 C102 C103 C104 -4.4(4) . . . . ?
C107 C102 C103 C108 173.6(3) . . . . ?
C108 C103 C104 C105 -176.8(3) . . . . ?
C109 C105 C106 C107 -179.6(3) . . . . ?
C111 N92 C96 Ni91 19.8(4) . . . . ?
C111 N92 C96 N91 -166.2(3) . . . . ?
C111 N92 C99 C98 -165.0(3) . . . . ?
C111 C112 C113 C114 2.8(5) . . . . ?
C112 C111 C116 C115 4.0(4) . . . . ?
C112 C111 C116 C119 -175.6(3) . . . . ?
C112 C113 C114 C115 0.9(5) . . . . ?
C112 C113 C114 C118 -179.9(3) . . . . ?
C113 C114 C115 C116 -2.2(5) . . . . ?
C114 C115 C116 C111 -0.2(5) . . . . ?
C114 C115 C116 C119 179.5(3) . . . . ?
C116 C111 C112 C113 -5.3(4) . . . . ?
C116 C111 C112 C117 172.2(3) . . . . ?
C117 C112 C113 C114 -174.7(3) . . . . ?
C118 C114 C115 C116 178.6(3) . . . . ?
C120 C121 C122 C123 0.4(6) . . . . ?
C121 C120 C125 C124 -0.6(6) . . . . ?
C121 C122 C123 C124 0.3(6) . . . . ?
C122 C123 C124 C125 -1.2(6) . . . . ?
C123 C124 C125 C120 1.4(6) . . . . ?
C125 C120 C121 C122 -0.3(6) . . . . ?
C126 C120 C121 C122 178.9(4) . . . . ?
C126 C120 C125 C124 -179.8(4) . . . . ?
C130 C131 C132 C133 0.7(7) . . . . ?
C131 C130 C135 C134 1.4(7) . . . . ?
C131 C132 C133 C134 0.5(7) . . . . ?
C132 C133 C134 C135 -0.7(7) . . . . ?
C133 C134 C135 C130 -0.2(7) . . . . ?
C135 C130 C131 C132 -1.6(6) . . . . ?
C136 C130 C131 C132 177.2(4) . . . . ?
C136 C130 C135 C134 -177.4(4) . . . . ?

_shelx_SHELXL_version_number     2014/7
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-5 -1 4 0.2451 -5.0007 -1.0012 4.0002 0.0559 -0.1804 0.1019
5 1 -4 0.3011 5.0007 1.0012 -4.0002 -0.0559 0.1804 -0.1019
0 0 -1 0.0956 0.0001 0.0001 -1.0001 -0.0019 -0.0064 -0.0170
0 0 1 0.0686 -0.0001 -0.0001 1.0001 0.0019 0.0064 0.0170
-1 5 -1 0.0141 -1.0036 4.9987 -1.0023 -0.2190 -0.0480 0.0151
1 -5 1 0.0124 1.0036 -4.9987 1.0023 0.2190 0.0480 -0.0151

_olex2_date_sample_data_collection 2014-09-02
_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: toluene/diethyl ether'
####################################################################### 
# 
# 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_1c
_database_code_depnum_ccdc_archive 'CCDC 1429975'
_audit_update_record             
;
2015-10-07 deposited with the CCDC.
2016-01-26 downloaded from the CCDC.
;
_audit_creation_date             2015-05-25
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2014.11.28 svn.r3107 for OlexSys, GUI svn.r4998)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H35 Br N2 Ni, C7 H8'
_chemical_formula_sum            'C35 H43 Br N2 Ni'
_chemical_formula_weight         630.33
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C28 H35 N2 Ni Br'
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'
Br Br -0.2901 2.4595 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   9.2271(2)
_cell_length_b                   8.59490(14)
_cell_length_c                   37.9495(6)
_cell_angle_alpha                90
_cell_angle_beta                 93.5925(18)
_cell_angle_gamma                90
_cell_volume                     3003.71(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    11742
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      32.8040
_cell_measurement_theta_min      3.9400
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.003
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.75293
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            violet
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.394
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1320
_exptl_crystal_size_max          0.451
_exptl_crystal_size_mid          0.086
_exptl_crystal_size_min          0.033
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0349
_diffrn_reflns_av_unetI/netI     0.0364
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.920
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       56
_diffrn_reflns_limit_l_min       -57
_diffrn_reflns_number            36380
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.920
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         32.909
_diffrn_reflns_theta_min         3.242
_diffrn_ambient_temperature      120
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3347
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.920
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   -4.00   62.00   0.5000  105.0000
omega____ theta____ kappa____ phi______ frames
    -       20.1196  -99.0000  120.0000 132

#__ type_ start__ end____ width___ exp.time_
  2 omega   -6.00   96.00   0.5000  105.0000
omega____ theta____ kappa____ phi______ frames
    -       20.1196   38.0000  150.0000 204

#__ type_ start__ end____ width___ exp.time_
  3 omega  -54.00   50.00   0.5000  105.0000
omega____ theta____ kappa____ phi______ frames
    -       20.1196  -57.0000 -180.0000 208

#__ type_ start__ end____ width___ exp.time_
  4 omega   -4.00   62.00   0.5000  105.0000
omega____ theta____ kappa____ phi______ frames
    -       20.1196  -99.0000   30.0000 132

#__ type_ start__ end____ width___ exp.time_
  5 omega  -56.00   19.00   0.5000  105.0000
omega____ theta____ kappa____ phi______ frames
    -       20.1196  -38.0000 -150.0000 150
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0021627000
_diffrn_orient_matrix_UB_12      -0.0395721000
_diffrn_orient_matrix_UB_13      0.0164248000
_diffrn_orient_matrix_UB_21      -0.0697584000
_diffrn_orient_matrix_UB_22      -0.0317031000
_diffrn_orient_matrix_UB_23      -0.0044455000
_diffrn_orient_matrix_UB_31      0.0326191000
_diffrn_orient_matrix_UB_32      -0.0650964000
_diffrn_orient_matrix_UB_33      -0.0078193000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8628
_reflns_number_total             10327
_reflns_odcompleteness_completeness 98.78
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     30.44
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.667
_refine_diff_density_min         -0.602
_refine_diff_density_rms         0.078
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     359
_refine_ls_number_reflns         10327
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0472
_refine_ls_R_factor_gt           0.0349
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0286P)²+2.4211P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0749
_refine_ls_wR_factor_ref         0.0795
_refine_special_details          
;
_olex2_refinement_description
:
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B), C10(H10A,H10B)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C5(H5), C14(H14), C16(H16), C23(H23),
 C25(H25), C31(H31), C32(H32), C33(H33), C34(H34), C35(H35)
2.c Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C27(H27A,H27B,
 H27C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C36(H36A,H36B,H36C)
:
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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 0.98116(2) 0.72844(2) 0.59125(2) 0.01893(5) Uani 1 1 d . . . . .
Ni1 Ni 0.91610(2) 0.47412(2) 0.60428(2) 0.01055(5) Uani 1 1 d . . . . .
N1 N 0.64392(14) 0.57681(15) 0.62739(3) 0.0101(2) Uani 1 1 d . . . . .
N2 N 0.63725(14) 0.49309(14) 0.56922(3) 0.0100(2) Uani 1 1 d . . . . .
C1 C 0.9265(2) 0.2383(2) 0.61268(5) 0.0210(3) Uani 1 1 d . . . . .
H1 H 0.8372 0.1835 0.6129 0.025 Uiso 1 1 calc R . . . .
C2 C 1.0085(2) 0.2629(2) 0.58237(5) 0.0206(3) Uani 1 1 d . . . . .
H2 H 0.9896 0.2192 0.5596 0.025 Uiso 1 1 calc R . . . .
C3 C 1.12076(19) 0.3629(2) 0.59282(5) 0.0215(4) Uani 1 1 d . . . . .
H3 H 1.1888 0.4057 0.5777 0.026 Uiso 1 1 calc R . . . .
C4 C 1.1182(2) 0.3917(2) 0.63025(5) 0.0220(4) Uani 1 1 d . . . . .
H4 H 1.1844 0.4552 0.6440 0.026 Uiso 1 1 calc R . . . .
C5 C 1.0018(2) 0.3103(2) 0.64269(5) 0.0225(4) Uani 1 1 d . . . . .
H5 H 0.9768 0.3034 0.6665 0.027 Uiso 1 1 calc R . . . .
C6 C 0.71354(16) 0.51432(16) 0.60055(4) 0.0094(3) Uani 1 1 d . . . . .
C7 C 0.48357(17) 0.5902(2) 0.62697(4) 0.0151(3) Uani 1 1 d . . . . .
H7A H 0.4544 0.5973 0.6516 0.018 Uiso 1 1 calc R . . . .
H7B H 0.4394 0.4947 0.6164 0.018 Uiso 1 1 calc R . . . .
C8 C 0.42462(19) 0.7302(2) 0.60647(5) 0.0190(3) Uani 1 1 d . . . . .
H8A H 0.4475 0.8263 0.6201 0.023 Uiso 1 1 calc R . . . .
H8B H 0.3177 0.7218 0.6028 0.023 Uiso 1 1 calc R . . . .
C9 C 0.49211(19) 0.73879(19) 0.57081(4) 0.0163(3) Uani 1 1 d . . . . .
H9A H 0.4305 0.8046 0.5545 0.020 Uiso 1 1 calc R . . . .
H9B H 0.5890 0.7883 0.5739 0.020 Uiso 1 1 calc R . . . .
C10 C 0.50766(17) 0.57918(19) 0.55461(4) 0.0134(3) Uani 1 1 d . . . . .
H10A H 0.4197 0.5174 0.5586 0.016 Uiso 1 1 calc R . . . .
H10B H 0.5139 0.5907 0.5288 0.016 Uiso 1 1 calc R . . . .
C12 C 0.71878(16) 0.60446(17) 0.66150(4) 0.0103(3) Uani 1 1 d . . . . .
C13 C 0.72450(17) 0.48365(18) 0.68638(4) 0.0127(3) Uani 1 1 d . . . . .
C14 C 0.78984(18) 0.51096(19) 0.71985(4) 0.0156(3) Uani 1 1 d . . . . .
H14 H 0.7953 0.4289 0.7366 0.019 Uiso 1 1 calc R . . . .
C15 C 0.84737(18) 0.6557(2) 0.72929(4) 0.0159(3) Uani 1 1 d . . . . .
C16 C 0.83354(18) 0.77507(19) 0.70466(4) 0.0156(3) Uani 1 1 d . . . . .
H16 H 0.8698 0.8753 0.7111 0.019 Uiso 1 1 calc R . . . .
C17 C 0.76838(17) 0.75316(17) 0.67086(4) 0.0122(3) Uani 1 1 d . . . . .
C18 C 0.6569(2) 0.32741(19) 0.67810(5) 0.0201(3) Uani 1 1 d . . . . .
H18A H 0.5511 0.3382 0.6755 0.030 Uiso 1 1 calc GR . . . .
H18B H 0.6832 0.2547 0.6973 0.030 Uiso 1 1 calc GR . . . .
H18C H 0.6925 0.2876 0.6560 0.030 Uiso 1 1 calc GR . . . .
C19 C 0.9217(2) 0.6828(3) 0.76526(5) 0.0265(4) Uani 1 1 d . . . . .
H19A H 0.8821 0.7767 0.7757 0.040 Uiso 1 1 calc GR . . . .
H19B H 1.0262 0.6960 0.7630 0.040 Uiso 1 1 calc GR . . . .
H19C H 0.9052 0.5932 0.7805 0.040 Uiso 1 1 calc GR . . . .
C20 C 0.7488(2) 0.89252(19) 0.64712(4) 0.0178(3) Uani 1 1 d . . . . .
H20A H 0.7407 0.8584 0.6224 0.027 Uiso 1 1 calc GR . . . .
H20B H 0.8326 0.9619 0.6509 0.027 Uiso 1 1 calc GR . . . .
H20C H 0.6602 0.9482 0.6526 0.027 Uiso 1 1 calc GR . . . .
C21 C 0.68402(16) 0.37458(17) 0.54539(4) 0.0104(3) Uani 1 1 d . . . . .
C22 C 0.76278(17) 0.41412(18) 0.51631(4) 0.0116(3) Uani 1 1 d . . . . .
C23 C 0.80502(18) 0.29448(19) 0.49423(4) 0.0140(3) Uani 1 1 d . . . . .
H23 H 0.8601 0.3193 0.4747 0.017 Uiso 1 1 calc R . . . .
C24 C 0.76856(19) 0.13969(19) 0.50013(4) 0.0155(3) Uani 1 1 d . . . . .
C25 C 0.68425(19) 0.10574(18) 0.52819(4) 0.0165(3) Uani 1 1 d . . . . .
H25 H 0.6562 0.0011 0.5320 0.020 Uiso 1 1 calc R . . . .
C26 C 0.63973(18) 0.22161(18) 0.55093(4) 0.0136(3) Uani 1 1 d . . . . .
C27 C 0.80058(19) 0.57990(19) 0.50810(4) 0.0163(3) Uani 1 1 d . . . . .
H27A H 0.7165 0.6308 0.4960 0.025 Uiso 1 1 calc GR . . . .
H27B H 0.8825 0.5816 0.4929 0.025 Uiso 1 1 calc GR . . . .
H27C H 0.8273 0.6353 0.5301 0.025 Uiso 1 1 calc GR . . . .
C28 C 0.8164(2) 0.0121(2) 0.47611(5) 0.0234(4) Uani 1 1 d . . . . .
H28A H 0.7311 -0.0333 0.4633 0.035 Uiso 1 1 calc GR . . . .
H28B H 0.8676 -0.0686 0.4902 0.035 Uiso 1 1 calc GR . . . .
H28C H 0.8816 0.0555 0.4592 0.035 Uiso 1 1 calc GR . . . .
C29 C 0.5430(2) 0.1806(2) 0.58019(5) 0.0187(3) Uani 1 1 d . . . . .
H29A H 0.5873 0.2180 0.6028 0.028 Uiso 1 1 calc GR . . . .
H29B H 0.5312 0.0674 0.5812 0.028 Uiso 1 1 calc GR . . . .
H29C H 0.4478 0.2296 0.5756 0.028 Uiso 1 1 calc GR . . . .
C30 C 0.6816(2) 0.1008(2) 0.31498(6) 0.0299(4) Uani 1 1 d . . . . .
C31 C 0.7971(2) 0.2051(2) 0.31740(5) 0.0252(4) Uani 1 1 d . . . . .
H31 H 0.8802 0.1828 0.3326 0.030 Uiso 1 1 calc R . . . .
C32 C 0.7921(2) 0.3410(3) 0.29788(6) 0.0311(4) Uani 1 1 d . . . . .
H32 H 0.8730 0.4095 0.2995 0.037 Uiso 1 1 calc R . . . .
C33 C 0.6732(3) 0.3787(3) 0.27628(6) 0.0371(5) Uani 1 1 d . . . . .
H33 H 0.6703 0.4731 0.2633 0.045 Uiso 1 1 calc R . . . .
C34 C 0.5559(3) 0.2756(3) 0.27375(6) 0.0396(6) Uani 1 1 d . . . . .
H34 H 0.4721 0.2997 0.2589 0.048 Uiso 1 1 calc R . . . .
C35 C 0.5620(2) 0.1400(3) 0.29259(6) 0.0355(5) Uani 1 1 d . . . . .
H35 H 0.4820 0.0703 0.2903 0.043 Uiso 1 1 calc R . . . .
C36 C 0.6842(3) -0.0473(3) 0.33533(8) 0.0509(7) Uani 1 1 d . . . . .
H36A H 0.5917 -0.0604 0.3463 0.076 Uiso 1 1 calc GR . . . .
H36B H 0.7638 -0.0443 0.3537 0.076 Uiso 1 1 calc GR . . . .
H36C H 0.6989 -0.1347 0.3194 0.076 Uiso 1 1 calc GR . . . .


_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 2.3281(3) . ?
Ni1 C1 2.0529(17) . ?
Ni1 C2 2.1914(17) . ?
Ni1 C3 2.1847(17) . ?
Ni1 C4 2.1722(18) . ?
Ni1 C5 2.1422(17) . ?
Ni1 C6 1.8972(15) . ?
N1 C6 1.3493(18) . ?
N1 C7 1.483(2) . ?
N1 C12 1.4479(19) . ?
N2 C6 1.3555(19) . ?
N2 C10 1.484(2) . ?
N2 C21 1.4459(18) . ?
C1 H1 0.9500 . ?
C1 C2 1.431(3) . ?
C1 C5 1.436(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.384(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.444(2) . ?
C4 H4 0.9500 . ?
C4 C5 1.389(3) . ?
C5 H5 0.9500 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.516(2) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.526(2) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.514(2) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C12 C13 1.402(2) . ?
C12 C17 1.396(2) . ?
C13 C14 1.391(2) . ?
C13 C18 1.505(2) . ?
C14 H14 0.9500 . ?
C14 C15 1.391(2) . ?
C15 C16 1.388(2) . ?
C15 C19 1.507(2) . ?
C16 H16 0.9500 . ?
C16 C17 1.395(2) . ?
C17 C20 1.503(2) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.401(2) . ?
C21 C26 1.397(2) . ?
C22 C23 1.397(2) . ?
C22 C27 1.504(2) . ?
C23 H23 0.9500 . ?
C23 C24 1.394(2) . ?
C24 C25 1.389(2) . ?
C24 C28 1.509(2) . ?
C25 H25 0.9500 . ?
C25 C26 1.396(2) . ?
C26 C29 1.509(2) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C31 1.391(3) . ?
C30 C35 1.392(3) . ?
C30 C36 1.488(3) . ?
C31 H31 0.9500 . ?
C31 C32 1.382(3) . ?
C32 H32 0.9500 . ?
C32 C33 1.367(3) . ?
C33 H33 0.9500 . ?
C33 C34 1.398(4) . ?
C34 H34 0.9500 . ?
C34 C35 1.366(4) . ?
C35 H35 0.9500 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 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
C1 Ni1 Br1 161.74(6) . . ?
C1 Ni1 C2 39.25(7) . . ?
C1 Ni1 C3 64.29(8) . . ?
C1 Ni1 C4 64.98(8) . . ?
C1 Ni1 C5 39.97(7) . . ?
C2 Ni1 Br1 125.84(5) . . ?
C3 Ni1 Br1 97.53(5) . . ?
C3 Ni1 C2 36.88(7) . . ?
C4 Ni1 Br1 100.20(6) . . ?
C4 Ni1 C2 63.81(7) . . ?
C4 Ni1 C3 38.70(7) . . ?
C5 Ni1 Br1 132.27(6) . . ?
C5 Ni1 C2 65.02(7) . . ?
C5 Ni1 C3 63.94(7) . . ?
C5 Ni1 C4 37.54(7) . . ?
C6 Ni1 Br1 94.54(4) . . ?
C6 Ni1 C1 103.17(7) . . ?
C6 Ni1 C2 121.83(7) . . ?
C6 Ni1 C3 157.61(7) . . ?
C6 Ni1 C4 155.07(7) . . ?
C6 Ni1 C5 119.38(7) . . ?
C6 N1 C7 122.99(13) . . ?
C6 N1 C12 121.14(13) . . ?
C12 N1 C7 114.62(11) . . ?
C6 N2 C10 128.51(12) . . ?
C6 N2 C21 118.98(12) . . ?
C21 N2 C10 112.50(12) . . ?
Ni1 C1 H1 117.3 . . ?
C2 C1 Ni1 75.60(10) . . ?
C2 C1 H1 125.7 . . ?
C2 C1 C5 108.65(17) . . ?
C5 C1 Ni1 73.36(10) . . ?
C5 C1 H1 125.7 . . ?
Ni1 C2 H2 128.3 . . ?
C1 C2 Ni1 65.15(9) . . ?
C1 C2 H2 126.7 . . ?
C3 C2 Ni1 71.30(10) . . ?
C3 C2 C1 106.57(16) . . ?
C3 C2 H2 126.7 . . ?
Ni1 C3 H3 124.2 . . ?
C2 C3 Ni1 71.82(10) . . ?
C2 C3 H3 125.4 . . ?
C2 C3 C4 109.27(16) . . ?
C4 C3 Ni1 70.18(10) . . ?
C4 C3 H3 125.4 . . ?
Ni1 C4 H4 124.4 . . ?
C3 C4 Ni1 71.12(10) . . ?
C3 C4 H4 126.0 . . ?
C5 C4 Ni1 70.05(10) . . ?
C5 C4 C3 107.99(17) . . ?
C5 C4 H4 126.0 . . ?
Ni1 C5 H5 126.0 . . ?
C1 C5 Ni1 66.67(9) . . ?
C1 C5 H5 126.5 . . ?
C4 C5 Ni1 72.40(11) . . ?
C4 C5 C1 107.06(16) . . ?
C4 C5 H5 126.5 . . ?
N1 C6 Ni1 121.97(11) . . ?
N1 C6 N2 118.04(13) . . ?
N2 C6 Ni1 119.74(10) . . ?
N1 C7 H7A 109.0 . . ?
N1 C7 H7B 109.0 . . ?
N1 C7 C8 113.12(13) . . ?
H7A C7 H7B 107.8 . . ?
C8 C7 H7A 109.0 . . ?
C8 C7 H7B 109.0 . . ?
C7 C8 H8A 109.7 . . ?
C7 C8 H8B 109.7 . . ?
C7 C8 C9 109.90(13) . . ?
H8A C8 H8B 108.2 . . ?
C9 C8 H8A 109.7 . . ?
C9 C8 H8B 109.7 . . ?
C8 C9 H9A 109.3 . . ?
C8 C9 H9B 109.3 . . ?
H9A C9 H9B 107.9 . . ?
C10 C9 C8 111.75(14) . . ?
C10 C9 H9A 109.3 . . ?
C10 C9 H9B 109.3 . . ?
N2 C10 C9 113.26(13) . . ?
N2 C10 H10A 108.9 . . ?
N2 C10 H10B 108.9 . . ?
C9 C10 H10A 108.9 . . ?
C9 C10 H10B 108.9 . . ?
H10A C10 H10B 107.7 . . ?
C13 C12 N1 118.44(13) . . ?
C17 C12 N1 120.54(13) . . ?
C17 C12 C13 120.57(14) . . ?
C12 C13 C18 121.47(14) . . ?
C14 C13 C12 119.06(14) . . ?
C14 C13 C18 119.43(14) . . ?
C13 C14 H14 119.3 . . ?
C15 C14 C13 121.50(15) . . ?
C15 C14 H14 119.3 . . ?
C14 C15 C19 121.06(16) . . ?
C16 C15 C14 118.05(15) . . ?
C16 C15 C19 120.89(16) . . ?
C15 C16 H16 118.8 . . ?
C15 C16 C17 122.39(15) . . ?
C17 C16 H16 118.8 . . ?
C12 C17 C20 123.50(14) . . ?
C16 C17 C12 118.24(14) . . ?
C16 C17 C20 118.19(14) . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C15 C19 H19A 109.5 . . ?
C15 C19 H19B 109.5 . . ?
C15 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 N2 120.79(13) . . ?
C26 C21 N2 117.87(13) . . ?
C26 C21 C22 121.20(13) . . ?
C21 C22 C27 122.11(13) . . ?
C23 C22 C21 118.16(14) . . ?
C23 C22 C27 119.73(13) . . ?
C22 C23 H23 119.1 . . ?
C24 C23 C22 121.79(14) . . ?
C24 C23 H23 119.1 . . ?
C23 C24 C28 120.91(15) . . ?
C25 C24 C23 118.44(14) . . ?
C25 C24 C28 120.63(16) . . ?
C24 C25 H25 119.2 . . ?
C24 C25 C26 121.65(15) . . ?
C26 C25 H25 119.2 . . ?
C21 C26 C29 121.52(14) . . ?
C25 C26 C21 118.58(14) . . ?
C25 C26 C29 119.89(14) . . ?
C22 C27 H27A 109.5 . . ?
C22 C27 H27B 109.5 . . ?
C22 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C24 C28 H28A 109.5 . . ?
C24 C28 H28B 109.5 . . ?
C24 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C31 C30 C35 117.3(2) . . ?
C31 C30 C36 122.0(2) . . ?
C35 C30 C36 120.7(2) . . ?
C30 C31 H31 119.7 . . ?
C32 C31 C30 120.6(2) . . ?
C32 C31 H31 119.7 . . ?
C31 C32 H32 119.3 . . ?
C33 C32 C31 121.4(2) . . ?
C33 C32 H32 119.3 . . ?
C32 C33 H33 120.7 . . ?
C32 C33 C34 118.7(2) . . ?
C34 C33 H33 120.7 . . ?
C33 C34 H34 120.0 . . ?
C35 C34 C33 119.9(2) . . ?
C35 C34 H34 120.0 . . ?
C30 C35 H35 119.0 . . ?
C34 C35 C30 122.1(2) . . ?
C34 C35 H35 119.0 . . ?
C30 C36 H36A 109.5 . . ?
C30 C36 H36B 109.5 . . ?
C30 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Br1 Ni1 C6 N1 -82.26(12) . . . . ?
Br1 Ni1 C6 N2 91.82(11) . . . . ?
Ni1 C1 C2 C3 59.57(13) . . . . ?
Ni1 C1 C5 C4 -61.53(13) . . . . ?
Ni1 C2 C3 C4 60.48(13) . . . . ?
Ni1 C3 C4 C5 60.65(13) . . . . ?
Ni1 C4 C5 C1 57.86(12) . . . . ?
N1 C7 C8 C9 47.65(18) . . . . ?
N1 C12 C13 C14 -176.88(14) . . . . ?
N1 C12 C13 C18 0.9(2) . . . . ?
N1 C12 C17 C16 176.94(14) . . . . ?
N1 C12 C17 C20 0.1(2) . . . . ?
N2 C21 C22 C23 179.98(14) . . . . ?
N2 C21 C22 C27 -0.9(2) . . . . ?
N2 C21 C26 C25 -179.85(14) . . . . ?
N2 C21 C26 C29 1.5(2) . . . . ?
C1 Ni1 C6 N1 102.24(13) . . . . ?
C1 Ni1 C6 N2 -83.68(12) . . . . ?
C1 C2 C3 Ni1 -55.69(12) . . . . ?
C1 C2 C3 C4 4.8(2) . . . . ?
C2 Ni1 C6 N1 139.97(12) . . . . ?
C2 Ni1 C6 N2 -45.95(14) . . . . ?
C2 C1 C5 Ni1 68.00(12) . . . . ?
C2 C1 C5 C4 6.5(2) . . . . ?
C2 C3 C4 Ni1 -61.49(13) . . . . ?
C2 C3 C4 C5 -0.8(2) . . . . ?
C3 Ni1 C6 N1 155.22(15) . . . . ?
C3 Ni1 C6 N2 -30.7(2) . . . . ?
C3 C4 C5 Ni1 -61.33(13) . . . . ?
C3 C4 C5 C1 -3.5(2) . . . . ?
C4 Ni1 C6 N1 44.0(2) . . . . ?
C4 Ni1 C6 N2 -141.87(15) . . . . ?
C5 Ni1 C6 N1 62.73(14) . . . . ?
C5 Ni1 C6 N2 -123.19(12) . . . . ?
C5 C1 C2 Ni1 -66.51(12) . . . . ?
C5 C1 C2 C3 -6.9(2) . . . . ?
C6 N1 C7 C8 -81.59(18) . . . . ?
C6 N1 C12 C13 -87.55(17) . . . . ?
C6 N1 C12 C17 100.14(17) . . . . ?
C6 N2 C10 C9 21.9(2) . . . . ?
C6 N2 C21 C22 -101.03(17) . . . . ?
C6 N2 C21 C26 83.25(18) . . . . ?
C7 N1 C6 Ni1 -171.67(11) . . . . ?
C7 N1 C6 N2 14.2(2) . . . . ?
C7 N1 C12 C13 80.03(17) . . . . ?
C7 N1 C12 C17 -92.28(17) . . . . ?
C7 C8 C9 C10 39.14(19) . . . . ?
C8 C9 C10 N2 -80.71(17) . . . . ?
C10 N2 C6 Ni1 -148.11(13) . . . . ?
C10 N2 C6 N1 26.2(2) . . . . ?
C10 N2 C21 C22 77.96(18) . . . . ?
C10 N2 C21 C26 -97.75(16) . . . . ?
C12 N1 C6 Ni1 -5.15(19) . . . . ?
C12 N1 C6 N2 -179.33(13) . . . . ?
C12 N1 C7 C8 111.08(15) . . . . ?
C12 C13 C14 C15 1.0(2) . . . . ?
C13 C12 C17 C16 4.8(2) . . . . ?
C13 C12 C17 C20 -172.08(15) . . . . ?
C13 C14 C15 C16 2.2(2) . . . . ?
C13 C14 C15 C19 -178.23(16) . . . . ?
C14 C15 C16 C17 -1.9(2) . . . . ?
C15 C16 C17 C12 -1.5(2) . . . . ?
C15 C16 C17 C20 175.52(15) . . . . ?
C17 C12 C13 C14 -4.6(2) . . . . ?
C17 C12 C13 C18 173.21(15) . . . . ?
C18 C13 C14 C15 -176.81(16) . . . . ?
C19 C15 C16 C17 178.49(16) . . . . ?
C21 N2 C6 Ni1 30.70(17) . . . . ?
C21 N2 C6 N1 -154.99(13) . . . . ?
C21 N2 C10 C9 -156.93(13) . . . . ?
C21 C22 C23 C24 1.2(2) . . . . ?
C22 C21 C26 C25 4.5(2) . . . . ?
C22 C21 C26 C29 -174.18(15) . . . . ?
C22 C23 C24 C25 1.9(3) . . . . ?
C22 C23 C24 C28 -179.49(16) . . . . ?
C23 C24 C25 C26 -2.0(3) . . . . ?
C24 C25 C26 C21 -1.2(3) . . . . ?
C24 C25 C26 C29 177.48(16) . . . . ?
C26 C21 C22 C23 -4.5(2) . . . . ?
C26 C21 C22 C27 174.67(15) . . . . ?
C27 C22 C23 C24 -177.94(15) . . . . ?
C28 C24 C25 C26 179.46(16) . . . . ?
C30 C31 C32 C33 1.4(3) . . . . ?
C31 C30 C35 C34 -0.5(3) . . . . ?
C31 C32 C33 C34 -1.0(3) . . . . ?
C32 C33 C34 C35 -0.2(3) . . . . ?
C33 C34 C35 C30 0.9(3) . . . . ?
C35 C30 C31 C32 -0.7(3) . . . . ?
C36 C30 C31 C32 179.30(19) . . . . ?
C36 C30 C35 C34 179.5(2) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_date_sample_data_collection 2014-11-12
_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: toluene/diethyl ether'
####################################################################### 
# 
# 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_1d
_database_code_depnum_ccdc_archive 'CCDC 1429976'
_audit_update_record             
;
2015-10-07 deposited with the CCDC.
2016-01-26 downloaded from the CCDC.
;
_audit_creation_date             2015-05-25
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2014.11.28 svn.r3107 for OlexSys, GUI svn.r4998)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C29 H37 Br N2 Ni, C7 H8'
_chemical_formula_sum            'C36 H45 Br N2 Ni'
_chemical_formula_weight         644.36
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C29 H37 N2 Ni Br'
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'
Br Br -0.2901 2.4595 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_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                   12.6839(5)
_cell_length_b                   18.2498(4)
_cell_length_c                   14.5659(4)
_cell_angle_alpha                90
_cell_angle_beta                 112.894(4)
_cell_angle_gamma                90
_cell_volume                     3106.11(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    13333
_cell_measurement_temperature    120.02(10)
_cell_measurement_theta_max      32.5640
_cell_measurement_theta_min      3.6460
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.938
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.59968
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            violet
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.378
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1352
_exptl_crystal_size_max          0.63
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0536
_diffrn_reflns_av_unetI/netI     0.0356
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            42358
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         28.498
_diffrn_reflns_theta_min         3.235
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3347
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -49.00   54.00   1.0000  185.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.4946   57.0000  -60.0000 103

#__ type_ start__ end____ width___ exp.time_
  2 omega  -93.00   10.00   1.0000  185.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.4946  -57.0000  150.0000 103

#__ type_ start__ end____ width___ exp.time_
  3 omega  -95.00    7.00   1.0000  185.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.4946  -38.0000  -60.0000 102

#__ type_ start__ end____ width___ exp.time_
  4 omega  -54.00   50.00   1.0000  185.0000
omega____ theta____ kappa____ phi______ frames
    -       20.1196  -57.0000   30.0000 104

#__ type_ start__ end____ width___ exp.time_
  5 omega   56.00  110.00   1.0000  185.0000
omega____ theta____ kappa____ phi______ frames
    -       20.1196  179.0000   90.0000 54

#__ type_ start__ end____ width___ exp.time_
  6 omega  -93.00  -56.00   1.0000  185.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.4946  -57.0000   30.0000 37

#__ type_ start__ end____ width___ exp.time_
  7 omega   56.00  110.00   1.0000  185.0000
omega____ theta____ kappa____ phi______ frames
    -       20.1196  179.0000  -90.0000 54
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0360188000
_diffrn_orient_matrix_UB_12      0.0121668000
_diffrn_orient_matrix_UB_13      -0.0238738000
_diffrn_orient_matrix_UB_21      -0.0469538000
_diffrn_orient_matrix_UB_22      -0.0012484000
_diffrn_orient_matrix_UB_23      -0.0467453000
_diffrn_orient_matrix_UB_31      -0.0135032000
_diffrn_orient_matrix_UB_32      0.0369015000
_diffrn_orient_matrix_UB_33      0.0062864000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6425
_reflns_number_total             7867
_reflns_odcompleteness_completeness 99.83
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     30.44
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.877
_refine_diff_density_min         -0.462
_refine_diff_density_rms         0.084
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     368
_refine_ls_number_reflns         7867
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0512
_refine_ls_R_factor_gt           0.0362
_refine_ls_restrained_S_all      1.048
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0390P)²+3.0340P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0839
_refine_ls_wR_factor_ref         0.0931
_refine_special_details          
;
_olex2_refinement_description
:
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B), C10(H10A,H10B), C11(H11A,H11B)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C5(H5), C14(H14), C16(H16), C23(H23),
 C25(H25), C31(H31), C32(H32), C33(H33), C34(H34), C35(H35)
2.c Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C27(H27A,H27B,
 H27C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C36(H36A,H36B,H36C)
:
;
# start Validation Reply Form
_vrf_PLAT410_1d                  
;
PROBLEM: Short Intra H...H Contact H7B .. H11A .. 1.77 Ang. 
RESPONSE: Such a short H...H contact results from the particular conformation of the 8-membered NHC ring
;
# end Validation Reply Form
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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 0.76683(2) 0.51559(2) 0.25429(2) 0.02289(7) Uani 1 1 d . . . . .
Ni1 Ni 0.61850(2) 0.54380(2) 0.30672(2) 0.01431(7) Uani 1 1 d . . . . .
N1 N 0.72466(15) 0.67797(9) 0.38752(13) 0.0149(3) Uani 1 1 d . . . . .
N2 N 0.57405(15) 0.68793(9) 0.22768(13) 0.0148(3) Uani 1 1 d . . . . .
C1 C 0.4816(2) 0.52665(12) 0.34840(19) 0.0255(5) Uani 1 1 d . . . . .
H1 H 0.4469 0.5684 0.3639 0.031 Uiso 1 1 calc R . . . .
C2 C 0.4478(2) 0.49366(12) 0.25147(18) 0.0224(5) Uani 1 1 d . . . . .
H2 H 0.3830 0.5061 0.1934 0.027 Uiso 1 1 calc R . . . .
C3 C 0.5280(2) 0.44033(12) 0.25950(18) 0.0234(5) Uani 1 1 d . . . . .
H3 H 0.5303 0.4112 0.2062 0.028 Uiso 1 1 calc R . . . .
C4 C 0.6077(2) 0.43587(12) 0.36161(18) 0.0261(5) Uani 1 1 d . . . . .
H4 H 0.6716 0.4038 0.3868 0.031 Uiso 1 1 calc R . . . .
C5 C 0.5754(2) 0.48656(13) 0.41733(18) 0.0271(5) Uani 1 1 d . . . . .
H5 H 0.6094 0.4931 0.4875 0.033 Uiso 1 1 calc R . . . .
C6 C 0.63813(18) 0.64809(11) 0.30865(15) 0.0142(4) Uani 1 1 d . . . . .
C7 C 0.7704(2) 0.75435(12) 0.40216(17) 0.0210(5) Uani 1 1 d . . . . .
H7A H 0.8201 0.7609 0.4734 0.025 Uiso 1 1 calc R . . . .
H7B H 0.7053 0.7887 0.3864 0.025 Uiso 1 1 calc R . . . .
C8 C 0.8388(2) 0.77575(13) 0.33981(18) 0.0262(5) Uani 1 1 d . . . . .
H8A H 0.8448 0.8298 0.3403 0.031 Uiso 1 1 calc R . . . .
H8B H 0.9173 0.7561 0.3732 0.031 Uiso 1 1 calc R . . . .
C9 C 0.7921(2) 0.75027(12) 0.23214(17) 0.0220(5) Uani 1 1 d . . . . .
H9A H 0.7847 0.6962 0.2308 0.026 Uiso 1 1 calc R . . . .
H9B H 0.8480 0.7630 0.2025 0.026 Uiso 1 1 calc R . . . .
C10 C 0.6766(2) 0.78322(13) 0.16796(18) 0.0258(5) Uani 1 1 d . . . . .
H10A H 0.6531 0.7641 0.0993 0.031 Uiso 1 1 calc R . . . .
H10B H 0.6853 0.8370 0.1652 0.031 Uiso 1 1 calc R . . . .
C11 C 0.5820(2) 0.76719(11) 0.20497(18) 0.0209(5) Uani 1 1 d . . . . .
H11A H 0.5960 0.7963 0.2659 0.025 Uiso 1 1 calc R . . . .
H11B H 0.5079 0.7831 0.1537 0.025 Uiso 1 1 calc R . . . .
C12 C 0.76711(19) 0.63592(11) 0.48025(15) 0.0157(4) Uani 1 1 d . . . . .
C13 C 0.70380(19) 0.63733(12) 0.54032(16) 0.0183(4) Uani 1 1 d . . . . .
C14 C 0.7431(2) 0.59705(12) 0.62898(16) 0.0220(5) Uani 1 1 d . . . . .
H14 H 0.6992 0.5965 0.6690 0.026 Uiso 1 1 calc R . . . .
C15 C 0.8450(2) 0.55785(12) 0.65983(17) 0.0248(5) Uani 1 1 d . . . . .
C16 C 0.9105(2) 0.56232(12) 0.60311(17) 0.0242(5) Uani 1 1 d . . . . .
H16 H 0.9819 0.5376 0.6254 0.029 Uiso 1 1 calc R . . . .
C17 C 0.87488(19) 0.60215(12) 0.51394(17) 0.0199(4) Uani 1 1 d . . . . .
C18 C 0.5961(2) 0.68174(13) 0.51420(17) 0.0246(5) Uani 1 1 d . . . . .
H18A H 0.6069 0.7299 0.4895 0.037 Uiso 1 1 calc GR . . . .
H18B H 0.5786 0.6879 0.5736 0.037 Uiso 1 1 calc GR . . . .
H18C H 0.5326 0.6563 0.4624 0.037 Uiso 1 1 calc GR . . . .
C19 C 0.8825(3) 0.51242(15) 0.75395(19) 0.0375(7) Uani 1 1 d . . . . .
H19A H 0.8874 0.5437 0.8102 0.056 Uiso 1 1 calc GR . . . .
H19B H 0.9577 0.4908 0.7668 0.056 Uiso 1 1 calc GR . . . .
H19C H 0.8267 0.4733 0.7459 0.056 Uiso 1 1 calc GR . . . .
C20 C 0.9554(2) 0.61095(14) 0.46133(19) 0.0261(5) Uani 1 1 d . . . . .
H20A H 0.9118 0.6101 0.3891 0.039 Uiso 1 1 calc GR . . . .
H20B H 1.0110 0.5707 0.4802 0.039 Uiso 1 1 calc GR . . . .
H20C H 0.9959 0.6578 0.4804 0.039 Uiso 1 1 calc GR . . . .
C21 C 0.46903(18) 0.65471(10) 0.15777(15) 0.0145(4) Uani 1 1 d . . . . .
C22 C 0.46589(19) 0.61626(11) 0.07339(15) 0.0165(4) Uani 1 1 d . . . . .
C23 C 0.3618(2) 0.58503(11) 0.01190(16) 0.0206(5) Uani 1 1 d . . . . .
H23 H 0.3588 0.5573 -0.0443 0.025 Uiso 1 1 calc R . . . .
C24 C 0.2628(2) 0.59296(12) 0.02971(17) 0.0220(5) Uani 1 1 d . . . . .
C25 C 0.2676(2) 0.63592(12) 0.10995(17) 0.0206(4) Uani 1 1 d . . . . .
H25 H 0.1996 0.6438 0.1213 0.025 Uiso 1 1 calc R . . . .
C26 C 0.36907(18) 0.66759(11) 0.17404(15) 0.0163(4) Uani 1 1 d . . . . .
C27 C 0.5671(2) 0.61130(13) 0.04438(16) 0.0221(5) Uani 1 1 d . . . . .
H27A H 0.5679 0.6539 0.0038 0.033 Uiso 1 1 calc GR . . . .
H27B H 0.5616 0.5664 0.0059 0.033 Uiso 1 1 calc GR . . . .
H27C H 0.6377 0.6103 0.1046 0.033 Uiso 1 1 calc GR . . . .
C28 C 0.1514(2) 0.55899(14) -0.0394(2) 0.0330(6) Uani 1 1 d . . . . .
H28A H 0.1017 0.5972 -0.0817 0.050 Uiso 1 1 calc GR . . . .
H28B H 0.1134 0.5357 0.0001 0.050 Uiso 1 1 calc GR . . . .
H28C H 0.1671 0.5221 -0.0814 0.050 Uiso 1 1 calc GR . . . .
C29 C 0.3675(2) 0.71709(13) 0.25675(17) 0.0228(5) Uani 1 1 d . . . . .
H29A H 0.4379 0.7100 0.3161 0.034 Uiso 1 1 calc GR . . . .
H29B H 0.3012 0.7051 0.2727 0.034 Uiso 1 1 calc GR . . . .
H29C H 0.3623 0.7683 0.2351 0.034 Uiso 1 1 calc GR . . . .
C30 C 0.2127(2) 0.28877(14) 0.04939(19) 0.0287(5) Uani 1 1 d . . . . .
C31 C 0.2115(2) 0.21444(14) 0.02987(19) 0.0288(5) Uani 1 1 d . . . . .
H31 H 0.1511 0.1946 -0.0265 0.035 Uiso 1 1 calc R . . . .
C32 C 0.2972(2) 0.16839(14) 0.0913(2) 0.0324(6) Uani 1 1 d . . . . .
H32 H 0.2954 0.1176 0.0765 0.039 Uiso 1 1 calc R . . . .
C33 C 0.3849(2) 0.19657(16) 0.1739(2) 0.0336(6) Uani 1 1 d . . . . .
H33 H 0.4440 0.1655 0.2161 0.040 Uiso 1 1 calc R . . . .
C34 C 0.3855(2) 0.27086(15) 0.1945(2) 0.0338(6) Uani 1 1 d . . . . .
H34 H 0.4449 0.2906 0.2517 0.041 Uiso 1 1 calc R . . . .
C35 C 0.3008(2) 0.31636(14) 0.1327(2) 0.0320(6) Uani 1 1 d . . . . .
H35 H 0.3029 0.3672 0.1475 0.038 Uiso 1 1 calc R . . . .
C36 C 0.1205(3) 0.33880(15) -0.0199(2) 0.0416(7) Uani 1 1 d . . . . .
H36A H 0.1477 0.3614 -0.0678 0.062 Uiso 1 1 calc GR . . . .
H36B H 0.1031 0.3772 0.0191 0.062 Uiso 1 1 calc GR . . . .
H36C H 0.0513 0.3102 -0.0559 0.062 Uiso 1 1 calc GR . . . .


_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 2.3466(4) . ?
Ni1 C1 2.074(2) . ?
Ni1 C2 2.195(2) . ?
Ni1 C3 2.178(2) . ?
Ni1 C4 2.150(2) . ?
Ni1 C5 2.161(2) . ?
Ni1 C6 1.918(2) . ?
N1 C6 1.357(3) . ?
N1 C7 1.493(3) . ?
N1 C12 1.462(3) . ?
N2 C6 1.354(3) . ?
N2 C11 1.496(3) . ?
N2 C21 1.457(3) . ?
C1 H1 0.9500 . ?
C1 C2 1.438(3) . ?
C1 C5 1.425(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.380(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.439(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.393(4) . ?
C5 H5 0.9500 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.530(3) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.518(3) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.522(3) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.522(3) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.399(3) . ?
C12 C17 1.403(3) . ?
C13 C14 1.399(3) . ?
C13 C18 1.505(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.390(3) . ?
C15 C16 1.383(4) . ?
C15 C19 1.512(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.401(3) . ?
C17 C20 1.505(3) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.402(3) . ?
C21 C26 1.397(3) . ?
C22 C23 1.396(3) . ?
C22 C27 1.502(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.386(3) . ?
C24 C25 1.389(3) . ?
C24 C28 1.512(3) . ?
C25 H25 0.9500 . ?
C25 C26 1.388(3) . ?
C26 C29 1.512(3) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C31 1.385(3) . ?
C30 C35 1.386(4) . ?
C30 C36 1.517(4) . ?
C31 H31 0.9500 . ?
C31 C32 1.390(4) . ?
C32 H32 0.9500 . ?
C32 C33 1.382(4) . ?
C33 H33 0.9500 . ?
C33 C34 1.388(4) . ?
C34 H34 0.9500 . ?
C34 C35 1.379(4) . ?
C35 H35 0.9500 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 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
C1 Ni1 Br1 158.54(6) . . ?
C1 Ni1 C2 39.25(9) . . ?
C1 Ni1 C3 64.10(9) . . ?
C1 Ni1 C4 64.62(10) . . ?
C1 Ni1 C5 39.26(10) . . ?
C2 Ni1 Br1 126.20(6) . . ?
C3 Ni1 Br1 95.60(7) . . ?
C3 Ni1 C2 36.79(9) . . ?
C4 Ni1 Br1 95.45(7) . . ?
C4 Ni1 C2 63.77(9) . . ?
C4 Ni1 C3 38.84(9) . . ?
C4 Ni1 C5 37.71(10) . . ?
C5 Ni1 Br1 127.14(8) . . ?
C5 Ni1 C2 64.69(9) . . ?
C5 Ni1 C3 63.98(9) . . ?
C6 Ni1 Br1 96.11(6) . . ?
C6 Ni1 C1 105.32(9) . . ?
C6 Ni1 C2 121.53(9) . . ?
C6 Ni1 C3 156.13(9) . . ?
C6 Ni1 C4 158.47(9) . . ?
C6 Ni1 C5 122.53(9) . . ?
C6 N1 C7 129.62(17) . . ?
C6 N1 C12 117.20(16) . . ?
C12 N1 C7 112.04(16) . . ?
C6 N2 C11 129.96(18) . . ?
C6 N2 C21 117.45(16) . . ?
C21 N2 C11 111.70(16) . . ?
Ni1 C1 H1 117.8 . . ?
C2 C1 Ni1 74.90(14) . . ?
C2 C1 H1 125.5 . . ?
C5 C1 Ni1 73.65(14) . . ?
C5 C1 H1 125.5 . . ?
C5 C1 C2 109.0(2) . . ?
Ni1 C2 H2 127.9 . . ?
C1 C2 Ni1 65.85(13) . . ?
C1 C2 H2 126.8 . . ?
C3 C2 Ni1 70.93(14) . . ?
C3 C2 C1 106.5(2) . . ?
C3 C2 H2 126.8 . . ?
Ni1 C3 H3 124.3 . . ?
C2 C3 Ni1 72.28(13) . . ?
C2 C3 H3 125.5 . . ?
C2 C3 C4 109.0(2) . . ?
C4 C3 Ni1 69.54(12) . . ?
C4 C3 H3 125.5 . . ?
Ni1 C4 H4 122.7 . . ?
C3 C4 Ni1 71.62(12) . . ?
C3 C4 H4 125.8 . . ?
C5 C4 Ni1 71.57(13) . . ?
C5 C4 C3 108.5(2) . . ?
C5 C4 H4 125.8 . . ?
Ni1 C5 H5 127.0 . . ?
C1 C5 Ni1 67.09(13) . . ?
C1 C5 H5 126.7 . . ?
C4 C5 Ni1 70.72(13) . . ?
C4 C5 C1 106.5(2) . . ?
C4 C5 H5 126.7 . . ?
N1 C6 Ni1 117.96(14) . . ?
N2 C6 Ni1 119.30(15) . . ?
N2 C6 N1 122.36(18) . . ?
N1 C7 H7A 108.4 . . ?
N1 C7 H7B 108.4 . . ?
N1 C7 C8 115.59(18) . . ?
H7A C7 H7B 107.4 . . ?
C8 C7 H7A 108.4 . . ?
C8 C7 H7B 108.4 . . ?
C7 C8 H8A 108.1 . . ?
C7 C8 H8B 108.1 . . ?
H8A C8 H8B 107.3 . . ?
C9 C8 C7 116.84(19) . . ?
C9 C8 H8A 108.1 . . ?
C9 C8 H8B 108.1 . . ?
C8 C9 H9A 108.7 . . ?
C8 C9 H9B 108.7 . . ?
C8 C9 C10 114.1(2) . . ?
H9A C9 H9B 107.6 . . ?
C10 C9 H9A 108.7 . . ?
C10 C9 H9B 108.7 . . ?
C9 C10 H10A 108.7 . . ?
C9 C10 H10B 108.7 . . ?
C9 C10 C11 114.15(19) . . ?
H10A C10 H10B 107.6 . . ?
C11 C10 H10A 108.7 . . ?
C11 C10 H10B 108.7 . . ?
N2 C11 C10 113.24(18) . . ?
N2 C11 H11A 108.9 . . ?
N2 C11 H11B 108.9 . . ?
C10 C11 H11A 108.9 . . ?
C10 C11 H11B 108.9 . . ?
H11A C11 H11B 107.7 . . ?
C13 C12 N1 118.25(19) . . ?
C13 C12 C17 120.5(2) . . ?
C17 C12 N1 120.82(19) . . ?
C12 C13 C18 122.5(2) . . ?
C14 C13 C12 118.9(2) . . ?
C14 C13 C18 118.6(2) . . ?
C13 C14 H14 119.3 . . ?
C15 C14 C13 121.4(2) . . ?
C15 C14 H14 119.3 . . ?
C14 C15 C19 120.0(2) . . ?
C16 C15 C14 118.4(2) . . ?
C16 C15 C19 121.6(2) . . ?
C15 C16 H16 118.9 . . ?
C15 C16 C17 122.2(2) . . ?
C17 C16 H16 118.9 . . ?
C12 C17 C20 122.5(2) . . ?
C16 C17 C12 118.1(2) . . ?
C16 C17 C20 119.3(2) . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C15 C19 H19A 109.5 . . ?
C15 C19 H19B 109.5 . . ?
C15 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 N2 121.81(19) . . ?
C26 C21 N2 117.04(18) . . ?
C26 C21 C22 120.97(19) . . ?
C21 C22 C27 122.7(2) . . ?
C23 C22 C21 117.6(2) . . ?
C23 C22 C27 119.53(19) . . ?
C22 C23 H23 118.8 . . ?
C24 C23 C22 122.5(2) . . ?
C24 C23 H23 118.8 . . ?
C23 C24 C25 118.0(2) . . ?
C23 C24 C28 120.8(2) . . ?
C25 C24 C28 121.0(2) . . ?
C24 C25 H25 119.1 . . ?
C26 C25 C24 121.8(2) . . ?
C26 C25 H25 119.1 . . ?
C21 C26 C29 121.99(19) . . ?
C25 C26 C21 118.7(2) . . ?
C25 C26 C29 119.2(2) . . ?
C22 C27 H27A 109.5 . . ?
C22 C27 H27B 109.5 . . ?
C22 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C24 C28 H28A 109.5 . . ?
C24 C28 H28B 109.5 . . ?
C24 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C31 C30 C35 118.4(3) . . ?
C31 C30 C36 120.6(2) . . ?
C35 C30 C36 121.0(2) . . ?
C30 C31 H31 119.4 . . ?
C30 C31 C32 121.1(2) . . ?
C32 C31 H31 119.4 . . ?
C31 C32 H32 120.0 . . ?
C33 C32 C31 119.9(2) . . ?
C33 C32 H32 120.0 . . ?
C32 C33 H33 120.4 . . ?
C32 C33 C34 119.1(3) . . ?
C34 C33 H33 120.4 . . ?
C33 C34 H34 119.7 . . ?
C35 C34 C33 120.7(2) . . ?
C35 C34 H34 119.7 . . ?
C30 C35 H35 119.6 . . ?
C34 C35 C30 120.7(2) . . ?
C34 C35 H35 119.6 . . ?
C30 C36 H36A 109.5 . . ?
C30 C36 H36B 109.5 . . ?
C30 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 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
Ni1 C1 C2 C3 59.59(16) . . . . ?
Ni1 C1 C5 C4 -60.04(17) . . . . ?
Ni1 C2 C3 C4 60.12(16) . . . . ?
Ni1 C3 C4 C5 62.46(16) . . . . ?
Ni1 C4 C5 C1 57.72(16) . . . . ?
N1 C7 C8 C9 41.5(3) . . . . ?
N1 C12 C13 C14 179.67(18) . . . . ?
N1 C12 C13 C18 -1.5(3) . . . . ?
N1 C12 C17 C16 -179.69(18) . . . . ?
N1 C12 C17 C20 4.0(3) . . . . ?
N2 C21 C22 C23 178.67(18) . . . . ?
N2 C21 C22 C27 -4.8(3) . . . . ?
N2 C21 C26 C25 -178.99(18) . . . . ?
N2 C21 C26 C29 3.3(3) . . . . ?
C1 C2 C3 Ni1 -56.38(15) . . . . ?
C1 C2 C3 C4 3.7(3) . . . . ?
C2 C1 C5 Ni1 67.18(16) . . . . ?
C2 C1 C5 C4 7.1(3) . . . . ?
C2 C3 C4 Ni1 -61.83(16) . . . . ?
C2 C3 C4 C5 0.6(3) . . . . ?
C3 C4 C5 Ni1 -62.49(16) . . . . ?
C3 C4 C5 C1 -4.8(3) . . . . ?
C5 C1 C2 Ni1 -66.36(17) . . . . ?
C5 C1 C2 C3 -6.8(3) . . . . ?
C6 N1 C7 C8 -71.8(3) . . . . ?
C6 N1 C12 C13 -78.9(2) . . . . ?
C6 N1 C12 C17 108.5(2) . . . . ?
C6 N2 C11 C10 79.3(3) . . . . ?
C6 N2 C21 C22 -94.1(2) . . . . ?
C6 N2 C21 C26 90.7(2) . . . . ?
C7 N1 C6 Ni1 170.23(17) . . . . ?
C7 N1 C6 N2 -2.7(3) . . . . ?
C7 N1 C12 C13 90.1(2) . . . . ?
C7 N1 C12 C17 -82.5(2) . . . . ?
C7 C8 C9 C10 64.4(3) . . . . ?
C8 C9 C10 C11 -58.9(3) . . . . ?
C9 C10 C11 N2 -49.2(3) . . . . ?
C11 N2 C6 Ni1 -171.66(17) . . . . ?
C11 N2 C6 N1 1.2(3) . . . . ?
C11 N2 C21 C22 95.6(2) . . . . ?
C11 N2 C21 C26 -79.6(2) . . . . ?
C12 N1 C6 Ni1 -23.1(2) . . . . ?
C12 N1 C6 N2 164.00(19) . . . . ?
C12 N1 C7 C8 121.0(2) . . . . ?
C12 C13 C14 C15 2.1(3) . . . . ?
C13 C12 C17 C16 7.9(3) . . . . ?
C13 C12 C17 C20 -168.4(2) . . . . ?
C13 C14 C15 C16 3.1(3) . . . . ?
C13 C14 C15 C19 -177.5(2) . . . . ?
C14 C15 C16 C17 -2.9(3) . . . . ?
C15 C16 C17 C12 -2.5(3) . . . . ?
C15 C16 C17 C20 173.9(2) . . . . ?
C17 C12 C13 C14 -7.7(3) . . . . ?
C17 C12 C13 C18 171.1(2) . . . . ?
C18 C13 C14 C15 -176.8(2) . . . . ?
C19 C15 C16 C17 177.8(2) . . . . ?
C21 N2 C6 Ni1 20.1(2) . . . . ?
C21 N2 C6 N1 -167.09(18) . . . . ?
C21 N2 C11 C10 -111.9(2) . . . . ?
C21 C22 C23 C24 2.2(3) . . . . ?
C22 C21 C26 C25 5.8(3) . . . . ?
C22 C21 C26 C29 -171.88(19) . . . . ?
C22 C23 C24 C25 2.4(3) . . . . ?
C22 C23 C24 C28 179.3(2) . . . . ?
C23 C24 C25 C26 -3.0(3) . . . . ?
C24 C25 C26 C21 -1.0(3) . . . . ?
C24 C25 C26 C29 176.7(2) . . . . ?
C26 C21 C22 C23 -6.4(3) . . . . ?
C26 C21 C22 C27 170.13(19) . . . . ?
C27 C22 C23 C24 -174.4(2) . . . . ?
C28 C24 C25 C26 -179.9(2) . . . . ?
C30 C31 C32 C33 0.6(4) . . . . ?
C31 C30 C35 C34 0.3(4) . . . . ?
C31 C32 C33 C34 0.3(4) . . . . ?
C32 C33 C34 C35 -0.9(4) . . . . ?
C33 C34 C35 C30 0.6(4) . . . . ?
C35 C30 C31 C32 -0.8(4) . . . . ?
C36 C30 C31 C32 178.2(3) . . . . ?
C36 C30 C35 C34 -178.8(3) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_date_sample_data_collection 2015-05-15
_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: toluene/diethyl ether'
