#------------------------------------------------------------------------------
#$Date: 2020-03-27 01:47:23 +0200 (Fri, 27 Mar 2020) $
#$Revision: 249739 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/45/4134543.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4134543
loop_
_publ_author_name
'Stevens, Hendrik'
'Duan, Peng-Cheng'
'Dechert, Sebastian'
'Meyer, Franc'
_publ_section_title
;
 Competing H2 versus Intramolecular C-H Activation at a Dinuclear Nickel
 Complex via Metal-Metal Cooperative Oxidative Addition.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.0c00758
_journal_year                    2020
_chemical_formula_moiety         'C51 H45 Br N6 Ni2, 4(C H2 Cl2)'
_chemical_formula_sum            'C55 H53 Br Cl8 N6 Ni2'
_chemical_formula_weight         1278.96
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 102.685(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.2136(6)
_cell_length_b                   17.6293(5)
_cell_length_c                   24.0942(11)
_cell_measurement_reflns_used    38697
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      25.718
_cell_measurement_theta_min      1.444
_cell_volume                     5475.7(4)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2002)'
_computing_data_collection       'X-AREA (Stoe & Cie, 2002)'
_computing_data_reduction        'X-AREA (Stoe & Cie, 2002)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2012)'
_computing_publication_material  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      133(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Stoe IPDS II'
_diffrn_measurement_method       ω
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0567
_diffrn_reflns_av_unetI/netI     0.0412
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            38697
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.718
_diffrn_reflns_theta_min         1.444
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.852
_exptl_absorpt_correction_T_max  0.7380
_exptl_absorpt_correction_T_min  0.3418
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'X-RED (Stoe & Cie, 2002)'
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.551
_exptl_crystal_description       block
_exptl_crystal_F_000             2608
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.500
_exptl_crystal_size_min          0.260
_refine_diff_density_max         0.668
_refine_diff_density_min         -0.492
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     681
_refine_ls_number_reflns         10327
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0539
_refine_ls_R_factor_gt           0.0393
_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)+(0.0516P)²+0.3104P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0863
_refine_ls_wR_factor_ref         0.0913
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8494
_reflns_number_total             10327
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja0c00758_si_002.cif
_cod_data_source_block           1-pd72
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4134543
_shelx_shelxl_version_number     2014/7
_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.
;
_shelx_estimated_absorpt_t_min   0.458
_shelx_estimated_absorpt_t_max   0.645
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'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.44200(3) 0.82727(2) 0.55659(2) 0.01913(9) Uani 1 1 d . . . . .
Ni2 Ni 0.56399(3) 0.83568(2) 0.42869(2) 0.01867(9) Uani 1 1 d . . . . .
Br1 Br 0.44161(2) 0.76794(2) 0.46853(2) 0.02245(8) Uani 1 1 d . . . . .
N1 N 0.53793(17) 0.89272(13) 0.53801(9) 0.0218(5) Uani 1 1 d . . . . .
N2 N 0.58272(17) 0.89531(13) 0.49261(9) 0.0219(5) Uani 1 1 d . . . . .
N3 N 0.45797(17) 0.88982(13) 0.62110(9) 0.0224(5) Uani 1 1 d . . . . .
N4 N 0.34336(17) 0.76126(13) 0.57713(9) 0.0209(5) Uani 1 1 d . . . . .
N5 N 0.66518(17) 0.89997(13) 0.41048(9) 0.0216(5) Uani 1 1 d . . . . .
N6 N 0.55004(17) 0.77457(12) 0.36327(9) 0.0202(5) Uani 1 1 d . . . . .
C1 C 0.6465(2) 0.99165(16) 0.54969(12) 0.0265(6) Uani 1 1 d . . . . .
H1 H 0.6849 1.0353 0.5650 0.032 Uiso 1 1 calc R U . . .
C2 C 0.5755(2) 0.95046(16) 0.57269(11) 0.0234(6) Uani 1 1 d . . . . .
C3 C 0.6483(2) 0.95408(16) 0.49897(12) 0.0227(6) Uani 1 1 d . . . . .
C4 C 0.5336(2) 0.95314(17) 0.62508(12) 0.0255(6) Uani 1 1 d . . . . .
H4A H 0.4988 1.0023 0.6277 0.031 Uiso 1 1 calc R U . . .
H4B H 0.5903 0.9470 0.6592 0.031 Uiso 1 1 calc R U . . .
C5 C 0.4090(2) 0.88225(16) 0.66350(11) 0.0249(6) Uani 1 1 d . . . . .
C6 C 0.3358(2) 0.82558(16) 0.66446(11) 0.0252(6) Uani 1 1 d . . . . .
H6 H 0.3036 0.8256 0.6960 0.030 Uiso 1 1 calc R U . . .
C7 C 0.3049(2) 0.76864(16) 0.62371(12) 0.0232(6) Uani 1 1 d . . . . .
C8 C 0.4331(2) 0.93623(17) 0.71316(12) 0.0294(6) Uani 1 1 d . . . . .
H8A H 0.5060 0.9308 0.7327 0.044 Uiso 1 1 calc R U . . .
H8B H 0.3887 0.9246 0.7397 0.044 Uiso 1 1 calc R U . . .
H8C H 0.4203 0.9884 0.6994 0.044 Uiso 1 1 calc R U . . .
C9 C 0.2252(2) 0.71296(17) 0.63532(12) 0.0274(6) Uani 1 1 d . . . . .
H9A H 0.1592 0.7214 0.6082 0.041 Uiso 1 1 calc R U . . .
H9B H 0.2157 0.7202 0.6742 0.041 Uiso 1 1 calc R U . . .
H9C H 0.2492 0.6611 0.6311 0.041 Uiso 1 1 calc R U . . .
C10 C 0.3046(2) 0.69789(16) 0.54068(11) 0.0212(5) Uani 1 1 d . . . . .
C11 C 0.2075(2) 0.70164(16) 0.50232(11) 0.0237(6) Uani 1 1 d . . . . .
C12 C 0.1730(2) 0.63896(17) 0.46811(12) 0.0292(6) Uani 1 1 d . . . . .
H12 H 0.1070 0.6408 0.4427 0.035 Uiso 1 1 calc R U . . .
C13 C 0.2325(3) 0.57437(17) 0.47040(13) 0.0320(7) Uani 1 1 d . . . . .
H13 H 0.2076 0.5322 0.4468 0.038 Uiso 1 1 calc R U . . .
C14 C 0.3291(2) 0.57129(16) 0.50737(12) 0.0277(6) Uani 1 1 d . . . . .
H14 H 0.3707 0.5271 0.5084 0.033 Uiso 1 1 calc R U . . .
C15 C 0.3658(2) 0.63214(16) 0.54303(11) 0.0235(6) Uani 1 1 d . . . . .
C16 C 0.1404(2) 0.77009(17) 0.49611(11) 0.0256(6) Uani 1 1 d . . . . .
C17 C 0.0351(2) 0.76253(19) 0.49731(13) 0.0328(7) Uani 1 1 d . . . . .
H17 H 0.0085 0.7142 0.5041 0.039 Uiso 1 1 calc R U . . .
C18 C -0.0309(2) 0.8252(2) 0.48859(14) 0.0368(8) Uani 1 1 d . . . . .
H18 H -0.1021 0.8192 0.4893 0.044 Uiso 1 1 calc R U . . .
C19 C 0.0067(2) 0.89611(19) 0.47892(13) 0.0343(7) Uani 1 1 d . . . . .
H19 H -0.0380 0.9390 0.4735 0.041 Uiso 1 1 calc R U . . .
C20 C 0.1110(2) 0.90384(18) 0.47723(13) 0.0319(7) Uani 1 1 d . . . . .
H20 H 0.1373 0.9521 0.4699 0.038 Uiso 1 1 calc R U . . .
C21 C 0.1762(2) 0.84201(17) 0.48606(12) 0.0274(6) Uani 1 1 d . . . . .
H21 H 0.2472 0.8485 0.4853 0.033 Uiso 1 1 calc R U . . .
C22 C 0.4697(2) 0.62524(15) 0.58200(12) 0.0241(6) Uani 1 1 d . . . . .
C23 C 0.5566(2) 0.61138(17) 0.55947(14) 0.0303(7) Uani 1 1 d . . . . .
H23 H 0.5492 0.6083 0.5194 0.036 Uiso 1 1 calc R U . . .
C24 C 0.6542(2) 0.60207(17) 0.59537(16) 0.0378(8) Uani 1 1 d . . . . .
H24 H 0.7131 0.5935 0.5796 0.045 Uiso 1 1 calc R U . . .
C25 C 0.6656(3) 0.60521(18) 0.65326(16) 0.0401(8) Uani 1 1 d . . . . .
H25 H 0.7320 0.5985 0.6776 0.048 Uiso 1 1 calc R U . . .
C26 C 0.5794(3) 0.61820(18) 0.67616(14) 0.0364(7) Uani 1 1 d . . . . .
H26 H 0.5868 0.6199 0.7163 0.044 Uiso 1 1 calc R U . . .
C27 C 0.4824(2) 0.62871(17) 0.64061(12) 0.0286(6) Uani 1 1 d . . . . .
H27 H 0.4241 0.6384 0.6566 0.034 Uiso 1 1 calc R U . . .
C28 C 0.7025(2) 0.96218(16) 0.45156(12) 0.0249(6) Uani 1 1 d . . . . .
H28A H 0.7785 0.9583 0.4660 0.030 Uiso 1 1 calc R U . . .
H28B H 0.6867 1.0121 0.4329 0.030 Uiso 1 1 calc R U . . .
C29 C 0.7082(2) 0.89437(16) 0.36568(11) 0.0233(6) Uani 1 1 d . . . . .
C30 C 0.6820(2) 0.83697(16) 0.32533(12) 0.0240(6) Uani 1 1 d . . . . .
H30 H 0.7183 0.8364 0.2954 0.029 Uiso 1 1 calc R U . . .
C31 C 0.6075(2) 0.77994(16) 0.32432(11) 0.0221(6) Uani 1 1 d . . . . .
C32 C 0.5919(2) 0.72510(17) 0.27534(12) 0.0271(6) Uani 1 1 d . . . . .
H32A H 0.6183 0.6751 0.2892 0.041 Uiso 1 1 calc R U . . .
H32B H 0.6295 0.7432 0.2471 0.041 Uiso 1 1 calc R U . . .
H32C H 0.5178 0.7213 0.2578 0.041 Uiso 1 1 calc R U . . .
C33 C 0.7886(2) 0.95123(18) 0.35640(13) 0.0295(7) Uani 1 1 d . . . . .
H33A H 0.7618 1.0027 0.3583 0.044 Uiso 1 1 calc R U . . .
H33B H 0.8041 0.9429 0.3189 0.044 Uiso 1 1 calc R U . . .
H33C H 0.8521 0.9448 0.3859 0.044 Uiso 1 1 calc R U . . .
C34 C 0.4750(2) 0.71371(15) 0.35602(10) 0.0197(5) Uani 1 1 d . . . . .
C35 C 0.3691(2) 0.73019(16) 0.33485(11) 0.0224(6) Uani 1 1 d . . . . .
C36 C 0.2970(2) 0.67128(16) 0.33124(12) 0.0243(6) Uani 1 1 d . . . . .
H36 H 0.2254 0.6817 0.3173 0.029 Uiso 1 1 calc R U . . .
C37 C 0.3283(2) 0.59802(17) 0.34763(12) 0.0266(6) Uani 1 1 d . . . . .
H37 H 0.2783 0.5586 0.3449 0.032 Uiso 1 1 calc R U . . .
C38 C 0.4326(2) 0.58239(16) 0.36807(11) 0.0248(6) Uani 1 1 d . . . . .
H38 H 0.4537 0.5321 0.3790 0.030 Uiso 1 1 calc R U . . .
C39 C 0.5072(2) 0.63951(16) 0.37281(11) 0.0225(6) Uani 1 1 d . . . . .
C40 C 0.3292(2) 0.80772(16) 0.31797(11) 0.0241(6) Uani 1 1 d . . . . .
C41 C 0.2453(2) 0.83511(18) 0.33871(13) 0.0287(6) Uani 1 1 d . . . . .
H41 H 0.2185 0.8055 0.3652 0.034 Uiso 1 1 calc R U . . .
C42 C 0.2002(2) 0.90490(19) 0.32134(14) 0.0368(7) Uani 1 1 d . . . . .
H42 H 0.1427 0.9223 0.3356 0.044 Uiso 1 1 calc R U . . .
C43 C 0.2391(3) 0.94916(19) 0.28328(15) 0.0384(8) Uani 1 1 d . . . . .
H43 H 0.2086 0.9969 0.2713 0.046 Uiso 1 1 calc R U . . .
C44 C 0.3230(2) 0.92288(18) 0.26279(13) 0.0346(7) Uani 1 1 d . . . . .
H44 H 0.3499 0.9528 0.2365 0.042 Uiso 1 1 calc R U . . .
C45 C 0.3679(2) 0.85348(17) 0.28025(12) 0.0287(6) Uani 1 1 d . . . . .
H45 H 0.4260 0.8368 0.2663 0.034 Uiso 1 1 calc R U . . .
C46 C 0.6184(2) 0.61813(16) 0.39485(11) 0.0234(6) Uani 1 1 d . . . . .
C47 C 0.6834(2) 0.65408(17) 0.44062(12) 0.0272(6) Uani 1 1 d . . . . .
H47 H 0.6582 0.6959 0.4584 0.033 Uiso 1 1 calc R U . . .
C48 C 0.7846(2) 0.62932(19) 0.46044(14) 0.0325(7) Uani 1 1 d . . . . .
H48 H 0.8275 0.6537 0.4922 0.039 Uiso 1 1 calc R U . . .
C49 C 0.8236(2) 0.56927(19) 0.43427(14) 0.0361(7) Uani 1 1 d . . . . .
H49 H 0.8933 0.5532 0.4476 0.043 Uiso 1 1 calc R U . . .
C50 C 0.7608(3) 0.53314(19) 0.38889(14) 0.0360(7) Uani 1 1 d . . . . .
H50 H 0.7869 0.4918 0.3709 0.043 Uiso 1 1 calc R U . . .
C51 C 0.6591(2) 0.55717(17) 0.36935(13) 0.0301(7) Uani 1 1 d . . . . .
H51 H 0.6162 0.5318 0.3381 0.036 Uiso 1 1 calc R U . . .
C61A C 0.732(2) 0.7983(14) 0.6274(10) 0.039(4) Uani 0.540(10) 1 d . . P A 1
H61A H 0.6673 0.7693 0.6265 0.047 Uiso 0.540(10) 1 calc R U P A 1
H61B H 0.7126 0.8525 0.6221 0.047 Uiso 0.540(10) 1 calc R U P A 1
Cl1A Cl 0.8133(2) 0.7870(4) 0.69351(9) 0.0572(12) Uani 0.540(10) 1 d . . P A 1
Cl2A Cl 0.7831(4) 0.7696(3) 0.57180(14) 0.0578(12) Uani 0.540(10) 1 d . . P A 1
C61B C 0.733(3) 0.8049(18) 0.6124(12) 0.055(7) Uani 0.460(10) 1 d . . P A 2
H61C H 0.7237 0.8527 0.5903 0.066 Uiso 0.460(10) 1 calc R U P A 2
H61D H 0.6661 0.7777 0.6054 0.066 Uiso 0.460(10) 1 calc R U P A 2
Cl1B Cl 0.7764(6) 0.8248(3) 0.6862(2) 0.0722(15) Uani 0.460(10) 1 d . . P A 2
Cl2B Cl 0.8311(4) 0.74682(18) 0.5914(2) 0.0481(11) Uani 0.460(10) 1 d . . P A 2
C62 C 0.0433(3) 0.8685(2) 0.63553(15) 0.0428(8) Uani 1 1 d . . . . .
H62A H 0.0108 0.8216 0.6173 0.051 Uiso 1 1 calc R U . . .
H62B H 0.1046 0.8799 0.6195 0.051 Uiso 1 1 calc R U . . .
Cl3 Cl 0.08303(10) 0.85398(10) 0.70806(4) 0.0898(5) Uani 1 1 d . . . . .
Cl4 Cl -0.04586(8) 0.94377(5) 0.61994(4) 0.0535(2) Uani 1 1 d . . . . .
C63 C 0.9051(3) 0.7117(2) 0.34537(17) 0.0510(9) Uani 1 1 d . . . . .
H63A H 0.8305 0.7128 0.3268 0.061 Uiso 1 1 calc R U . . .
H63B H 0.9109 0.7128 0.3870 0.061 Uiso 1 1 calc R U . . .
Cl5 Cl 0.96018(8) 0.62716(6) 0.32694(4) 0.0536(2) Uani 1 1 d . . . . .
Cl6 Cl 0.96525(9) 0.79219(7) 0.32521(5) 0.0656(3) Uani 1 1 d . . . . .
C64 C 0.0065(4) 0.3864(3) 0.31562(19) 0.0625(11) Uani 1 1 d . . . . .
H64A H 0.0475 0.3398 0.3141 0.075 Uiso 1 1 calc R U . . .
H64B H -0.0667 0.3751 0.2975 0.075 Uiso 1 1 calc R U . . .
Cl7 Cl 0.05197(7) 0.45852(6) 0.27743(5) 0.0552(2) Uani 1 1 d . . . . .
Cl8 Cl 0.01500(9) 0.41162(7) 0.38766(5) 0.0698(3) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ni1 N3 82.82(10) . . ?
N1 Ni1 N4 178.75(10) . . ?
N3 Ni1 N4 95.93(10) . . ?
N1 Ni1 Br1 85.70(7) . . ?
N3 Ni1 Br1 168.33(7) . . ?
N4 Ni1 Br1 95.55(7) . . ?
N2 Ni2 N5 83.03(10) . . ?
N2 Ni2 N6 177.90(10) . . ?
N5 Ni2 N6 95.36(10) . . ?
N2 Ni2 Br1 85.83(7) . . ?
N5 Ni2 Br1 168.84(7) . . ?
N6 Ni2 Br1 95.76(7) . . ?
Ni1 Br1 Ni2 105.821(15) . . ?
C2 N1 N2 108.1(2) . . ?
C2 N1 Ni1 120.30(18) . . ?
N2 N1 Ni1 131.62(18) . . ?
C3 N2 N1 108.7(2) . . ?
C3 N2 Ni2 120.29(19) . . ?
N1 N2 Ni2 131.00(18) . . ?
C5 N3 C4 117.3(2) . . ?
C5 N3 Ni1 126.2(2) . . ?
C4 N3 Ni1 116.46(17) . . ?
C7 N4 C10 115.9(2) . . ?
C7 N4 Ni1 124.8(2) . . ?
C10 N4 Ni1 119.30(17) . . ?
C29 N5 C28 117.2(2) . . ?
C29 N5 Ni2 126.76(19) . . ?
C28 N5 Ni2 116.05(17) . . ?
C31 N6 C34 116.7(2) . . ?
C31 N6 Ni2 125.58(19) . . ?
C34 N6 Ni2 117.64(16) . . ?
C2 C1 C3 104.1(2) . . ?
N1 C2 C1 109.7(2) . . ?
N1 C2 C4 113.4(2) . . ?
C1 C2 C4 136.9(3) . . ?
N2 C3 C1 109.5(2) . . ?
N2 C3 C28 113.4(2) . . ?
C1 C3 C28 137.1(3) . . ?
C2 C4 N3 107.0(2) . . ?
N3 C5 C6 122.7(3) . . ?
N3 C5 C8 119.5(3) . . ?
C6 C5 C8 117.8(3) . . ?
C5 C6 C7 126.8(3) . . ?
N4 C7 C6 123.5(3) . . ?
N4 C7 C9 120.1(3) . . ?
C6 C7 C9 116.3(2) . . ?
C15 C10 C11 119.8(3) . . ?
C15 C10 N4 119.3(2) . . ?
C11 C10 N4 120.9(2) . . ?
C12 C11 C10 118.9(3) . . ?
C12 C11 C16 118.3(3) . . ?
C10 C11 C16 122.8(3) . . ?
C13 C12 C11 121.4(3) . . ?
C12 C13 C14 119.6(3) . . ?
C13 C14 C15 120.8(3) . . ?
C14 C15 C10 119.3(3) . . ?
C14 C15 C22 118.3(3) . . ?
C10 C15 C22 122.3(3) . . ?
C21 C16 C17 117.8(3) . . ?
C21 C16 C11 122.6(3) . . ?
C17 C16 C11 119.6(3) . . ?
C18 C17 C16 120.8(3) . . ?
C19 C18 C17 120.3(3) . . ?
C18 C19 C20 119.2(3) . . ?
C21 C20 C19 120.4(3) . . ?
C20 C21 C16 121.5(3) . . ?
C27 C22 C23 118.6(3) . . ?
C27 C22 C15 121.9(3) . . ?
C23 C22 C15 119.5(3) . . ?
C22 C23 C24 120.5(3) . . ?
C25 C24 C23 120.4(3) . . ?
C24 C25 C26 119.6(3) . . ?
C27 C26 C25 120.2(3) . . ?
C22 C27 C26 120.8(3) . . ?
C3 C28 N5 107.2(2) . . ?
N5 C29 C30 122.4(3) . . ?
N5 C29 C33 120.7(3) . . ?
C30 C29 C33 116.9(2) . . ?
C29 C30 C31 126.7(3) . . ?
N6 C31 C30 123.0(3) . . ?
N6 C31 C32 120.4(2) . . ?
C30 C31 C32 116.6(2) . . ?
C39 C34 C35 120.6(2) . . ?
C39 C34 N6 120.0(2) . . ?
C35 C34 N6 119.4(2) . . ?
C36 C35 C34 118.5(3) . . ?
C36 C35 C40 117.9(2) . . ?
C34 C35 C40 123.5(2) . . ?
C37 C36 C35 121.1(3) . . ?
C38 C37 C36 119.8(3) . . ?
C37 C38 C39 121.0(3) . . ?
C38 C39 C34 118.9(3) . . ?
C38 C39 C46 117.9(3) . . ?
C34 C39 C46 123.2(2) . . ?
C45 C40 C41 117.8(3) . . ?
C45 C40 C35 123.4(3) . . ?
C41 C40 C35 118.7(3) . . ?
C42 C41 C40 121.2(3) . . ?
C43 C42 C41 120.0(3) . . ?
C42 C43 C44 119.2(3) . . ?
C45 C44 C43 120.6(3) . . ?
C44 C45 C40 121.0(3) . . ?
C47 C46 C51 117.9(3) . . ?
C47 C46 C39 123.5(3) . . ?
C51 C46 C39 118.6(3) . . ?
C48 C47 C46 120.6(3) . . ?
C47 C48 C49 120.6(3) . . ?
C50 C49 C48 119.7(3) . . ?
C49 C50 C51 119.9(3) . . ?
C50 C51 C46 121.4(3) . . ?
Cl2A C61A Cl1A 114.5(15) . . ?
Cl1B C61B Cl2B 107.4(18) . . ?
Cl3 C62 Cl4 111.6(2) . . ?
Cl6 C63 Cl5 112.3(2) . . ?
Cl7 C64 Cl8 112.2(2) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 N1 1.841(2) . ?
Ni1 N3 1.879(2) . ?
Ni1 N4 1.892(2) . ?
Ni1 Br1 2.3646(4) . ?
Ni2 N2 1.836(2) . ?
Ni2 N5 1.877(2) . ?
Ni2 N6 1.885(2) . ?
Ni2 Br1 2.3756(4) . ?
N1 C2 1.341(4) . ?
N1 N2 1.354(3) . ?
N2 C3 1.337(3) . ?
N3 C5 1.331(4) . ?
N3 C4 1.487(4) . ?
N4 C7 1.336(3) . ?
N4 C10 1.443(4) . ?
N5 C29 1.329(4) . ?
N5 C28 1.487(3) . ?
N6 C31 1.333(3) . ?
N6 C34 1.445(3) . ?
C1 C2 1.394(4) . ?
C1 C3 1.395(4) . ?
C2 C4 1.486(4) . ?
C3 C28 1.483(4) . ?
C5 C6 1.394(4) . ?
C5 C8 1.507(4) . ?
C6 C7 1.401(4) . ?
C7 C9 1.510(4) . ?
C10 C15 1.408(4) . ?
C10 C11 1.409(4) . ?
C11 C12 1.394(4) . ?
C11 C16 1.486(4) . ?
C12 C13 1.378(4) . ?
C13 C14 1.388(4) . ?
C14 C15 1.393(4) . ?
C15 C22 1.487(4) . ?
C16 C21 1.393(4) . ?
C16 C17 1.404(4) . ?
C17 C18 1.395(5) . ?
C18 C19 1.383(5) . ?
C19 C20 1.395(5) . ?
C20 C21 1.376(4) . ?
C22 C27 1.387(4) . ?
C22 C23 1.395(4) . ?
C23 C24 1.397(5) . ?
C24 C25 1.371(5) . ?
C25 C26 1.389(5) . ?
C26 C27 1.389(4) . ?
C29 C30 1.393(4) . ?
C29 C33 1.513(4) . ?
C30 C31 1.404(4) . ?
C31 C32 1.504(4) . ?
C34 C39 1.407(4) . ?
C34 C35 1.410(4) . ?
C35 C36 1.399(4) . ?
C35 C40 1.489(4) . ?
C36 C37 1.387(4) . ?
C37 C38 1.386(4) . ?
C38 C39 1.396(4) . ?
C39 C46 1.497(4) . ?
C40 C45 1.394(4) . ?
C40 C41 1.399(4) . ?
C41 C42 1.391(5) . ?
C42 C43 1.386(5) . ?
C43 C44 1.389(5) . ?
C44 C45 1.384(4) . ?
C46 C47 1.392(4) . ?
C46 C51 1.402(4) . ?
C47 C48 1.388(4) . ?
C48 C49 1.388(5) . ?
C49 C50 1.375(5) . ?
C50 C51 1.389(4) . ?
C61A Cl2A 1.70(2) . ?
C61A Cl1A 1.73(2) . ?
C61B Cl1B 1.78(3) . ?
C61B Cl2B 1.81(3) . ?
C62 Cl3 1.730(4) . ?
C62 Cl4 1.759(4) . ?
C63 Cl6 1.746(4) . ?
C63 Cl5 1.758(4) . ?
C64 Cl7 1.752(4) . ?
C64 Cl8 1.771(5) . ?
