# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_Ni1
_database_code_depnum_ccdc_archive 'CCDC 1947420'
loop_
_audit_author_name
_audit_author_address
cqwang
;Changchun Institute of Applied Chemistry Chinese Academy of Sciences
China
;
_audit_update_record             
;
2020-02-11 deposited with the CCDC.	2020-03-17 downloaded from the CCDC.
;
_audit_creation_date             2020-02-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5335)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C78 H64 Br4 N4 Ni2 O2'
_chemical_formula_sum            'C78 H64 Br4 N4 Ni2 O2'
_chemical_formula_weight         1526.39
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
O O 0.0106 0.0060 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.5838(6)
_cell_length_b                   13.0175(9)
_cell_length_c                   13.8929(9)
_cell_angle_alpha                96.0490(10)
_cell_angle_beta                 91.8800(10)
_cell_angle_gamma                107.2170(10)
_cell_volume                     1642.61(19)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9965
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.479
_cell_measurement_theta_min      2.344
_shelx_estimated_absorpt_T_max   0.515
_shelx_estimated_absorpt_T_min   0.461
_exptl_absorpt_coefficient_mu    3.057
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.4995
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/3 (Bruker,2014/3) was used for absorption correction.
wR2(int) was 0.1408 before and 0.0830 after correction.
The Ratio of minimum to maximum transmission is 0.6699.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.543
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             772
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.25
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0593
_diffrn_reflns_av_unetI/netI     0.0367
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            47034
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.521
_diffrn_reflns_theta_min         2.344
_diffrn_ambient_temperature      173.01
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'bruker apex ccd'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6506
_reflns_number_total             7505
_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       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.556
_refine_diff_density_min         -0.635
_refine_diff_density_rms         0.070
_refine_ls_extinction_coef       0.0046(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     408
_refine_ls_number_reflns         7505
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0358
_refine_ls_R_factor_gt           0.0284
_refine_ls_restrained_S_all      1.020
_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)+(0.0319P)²+1.0684P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0711
_refine_ls_wR_factor_ref         0.0756
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C00D(H00D), C00F(H00F)
2.b Aromatic/amide H refined with riding coordinates:
 C00C(H00C), C00E(H00E), C00G(H00G), C00L(H00L), C00M(H00M), C00N(H00N),
 C00O(H00O), C00P(H00P), C00Q(H00Q), C00R(H00R), C00S(H00S), C00T(H00T),
 C00U(H00U), C00V(H00V), C00W(H00W), C00X(H00X), C00Y(H00Y), C00Z(H00Z),
 C010(H010), C012(H012), C013(H013), C014(H014), C015(H015), C016(H016),
 C017(H017), C018(H018), C019(H019)
2.c Idealised Me refined as rotating group:
 C011(H01A,H01B,H01C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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 0.68117(2) 0.54413(2) 0.54122(2) 0.02786(7) Uani 1 1 d . . . . .
Br2 Br 0.37156(3) 0.21880(2) 0.55301(2) 0.04069(8) Uani 1 1 d . . . . .
Ni1 Ni 0.51691(3) 0.36258(2) 0.47359(2) 0.02059(7) Uani 1 1 d . . . . .
O004 O 0.09320(14) 0.28693(11) 0.04073(10) 0.0260(3) Uani 1 1 d . . . . .
N2 N 0.53167(16) 0.32845(12) 0.32809(11) 0.0168(3) Uani 1 1 d . . . . .
N1 N 0.6972(2) 0.30706(14) 0.47366(13) 0.0284(4) Uani 1 1 d . . . . .
C007 C 0.42176(18) 0.31717(14) 0.25097(13) 0.0166(3) Uani 1 1 d . . . . .
C008 C 0.42142(18) 0.40503(14) 0.20086(13) 0.0162(3) Uani 1 1 d . . . . .
C009 C 0.5012(2) 0.60653(14) 0.18521(13) 0.0187(4) Uani 1 1 d . . . . .
C00A C 0.68939(19) 0.50516(14) 0.19759(13) 0.0184(4) Uani 1 1 d . . . . .
C00B C 0.31542(19) 0.21667(14) 0.23008(13) 0.0176(3) Uani 1 1 d . . . . .
C00C C 0.6511(2) 0.30954(15) 0.30683(14) 0.0211(4) Uani 1 1 d . . . . .
H00C H 0.674802 0.301033 0.241196 0.025 Uiso 1 1 calc R . . . .
C00D C 0.32879(19) 0.12102(14) 0.28051(14) 0.0187(4) Uani 1 1 d . . . . .
H00D H 0.356510 0.149400 0.350431 0.022 Uiso 1 1 calc R . . . .
C00E C 0.2022(2) 0.20514(15) 0.16004(14) 0.0203(4) Uani 1 1 d . . . . .
H00E H 0.126754 0.138122 0.146447 0.024 Uiso 1 1 calc R . . . .
C00F C 0.54063(19) 0.51323(14) 0.22611(13) 0.0172(3) Uani 1 1 d . . . . .
H00F H 0.547872 0.529733 0.298375 0.021 Uiso 1 1 calc R . . . .
C00G C 0.31021(19) 0.38957(15) 0.12907(13) 0.0186(4) Uani 1 1 d . . . . .
H00G H 0.309497 0.446895 0.092211 0.022 Uiso 1 1 calc R . . . .
C00H C 0.20013(19) 0.29133(15) 0.11058(13) 0.0190(4) Uani 1 1 d . . . . .
C00I C 0.18699(19) 0.02884(15) 0.27806(14) 0.0193(4) Uani 1 1 d . . . . .
C00J C 0.7505(2) 0.30129(15) 0.38566(16) 0.0246(4) Uani 1 1 d . . . . .
C00K C 0.4538(2) 0.08104(15) 0.24316(14) 0.0207(4) Uani 1 1 d . . . . .
C00L C 0.5837(2) 0.66732(16) 0.11957(15) 0.0245(4) Uani 1 1 d . . . . .
H00L H 0.669427 0.651958 0.098343 0.029 Uiso 1 1 calc R . . . .
C00M C 0.7058(2) 0.45406(16) 0.10724(14) 0.0240(4) Uani 1 1 d . . . . .
H00M H 0.623712 0.425303 0.061707 0.029 Uiso 1 1 calc R . . . .
C00N C 0.4999(2) 0.09044(16) 0.14984(15) 0.0250(4) Uani 1 1 d . . . . .
H00N H 0.449689 0.119920 0.105241 0.030 Uiso 1 1 calc R . . . .
C00O C 0.8110(2) 0.54719(17) 0.26294(15) 0.0264(4) Uani 1 1 d . . . . .
H00O H 0.801718 0.583561 0.324252 0.032 Uiso 1 1 calc R . . . .
C00P C -0.0315(2) -0.05483(18) 0.35719(16) 0.0284(4) Uani 1 1 d . . . . .
H00P H -0.090439 -0.054558 0.410844 0.034 Uiso 1 1 calc R . . . .
C00Q C -0.0760(2) -0.13757(16) 0.28154(16) 0.0272(4) Uani 1 1 d . . . . .
H00Q H -0.165538 -0.193766 0.282564 0.033 Uiso 1 1 calc R . . . .
C00R C 0.3769(2) 0.63161(16) 0.21643(15) 0.0256(4) Uani 1 1 d . . . . .
H00R H 0.320091 0.591223 0.262290 0.031 Uiso 1 1 calc R . . . .
C00S C 0.0983(2) 0.02782(16) 0.35553(15) 0.0244(4) Uani 1 1 d . . . . .
H00S H 0.127117 0.084459 0.407908 0.029 Uiso 1 1 calc R . . . .
C00T C 0.3354(2) 0.71464(17) 0.18134(17) 0.0320(5) Uani 1 1 d . . . . .
H00T H 0.249899 0.730429 0.202553 0.038 Uiso 1 1 calc R . . . .
C00U C 0.6188(2) 0.05708(17) 0.12116(17) 0.0314(5) Uani 1 1 d . . . . .
H00U H 0.649481 0.064106 0.057220 0.038 Uiso 1 1 calc R . . . .
C00V C 0.0109(2) -0.13761(17) 0.20458(17) 0.0309(5) Uani 1 1 d . . . . .
H00V H -0.018778 -0.194156 0.152169 0.037 Uiso 1 1 calc R . . . .
C00W C 0.5421(3) 0.75065(17) 0.08445(17) 0.0328(5) Uani 1 1 d . . . . .
H00W H 0.599049 0.791484 0.038900 0.039 Uiso 1 1 calc R . . . .
C00X C 0.1422(2) -0.05526(17) 0.20310(16) 0.0282(4) Uani 1 1 d . . . . .
H00X H 0.201791 -0.056788 0.149989 0.034 Uiso 1 1 calc R . . . .
C00Y C 0.4184(3) 0.77456(17) 0.11539(17) 0.0334(5) Uani 1 1 d . . . . .
H00Y H 0.390575 0.831876 0.091467 0.040 Uiso 1 1 calc R . . . .
C00Z C 0.9458(2) 0.5364(2) 0.23928(18) 0.0361(5) Uani 1 1 d . . . . .
H00Z H 1.027932 0.564178 0.284901 0.043 Uiso 1 1 calc R . . . .
C010 C 0.5269(2) 0.03478(17) 0.30593(17) 0.0299(5) Uani 1 1 d . . . . .
H010 H 0.495261 0.025811 0.369431 0.036 Uiso 1 1 calc R . . . .
C011 C -0.0418(2) 0.20381(19) 0.04227(17) 0.0333(5) Uani 1 1 d . . . . .
H01A H -0.116029 0.217180 -0.000733 0.050 Uiso 1 1 calc GR . . . .
H01B H -0.073736 0.203498 0.108564 0.050 Uiso 1 1 calc GR . . . .
H01C H -0.028709 0.133477 0.020038 0.050 Uiso 1 1 calc GR . . . .
C012 C 0.6925(2) 0.01373(18) 0.18525(19) 0.0358(5) Uani 1 1 d . . . . .
H012 H 0.775105 -0.007571 0.166112 0.043 Uiso 1 1 calc R . . . .
C013 C 0.8821(2) 0.27996(18) 0.3712(2) 0.0364(5) Uani 1 1 d . . . . .
H013 H 0.918481 0.277618 0.308444 0.044 Uiso 1 1 calc R . . . .
C014 C 0.8415(2) 0.44497(18) 0.08347(17) 0.0322(5) Uani 1 1 d . . . . .
H014 H 0.852076 0.410807 0.021438 0.039 Uiso 1 1 calc R . . . .
C015 C 0.6451(2) 0.00171(19) 0.2771(2) 0.0379(5) Uani 1 1 d . . . . .
H015 H 0.693990 -0.029540 0.320985 0.045 Uiso 1 1 calc R . . . .
C016 C 0.9612(2) 0.4853(2) 0.14951(19) 0.0375(5) Uani 1 1 d . . . . .
H016 H 1.053671 0.478091 0.133389 0.045 Uiso 1 1 calc R . . . .
C017 C 0.9593(3) 0.2621(2) 0.4506(2) 0.0474(7) Uani 1 1 d . . . . .
H017 H 1.051090 0.249213 0.443451 0.057 Uiso 1 1 calc R . . . .
C018 C 0.7705(3) 0.2867(2) 0.54878(19) 0.0455(6) Uani 1 1 d . . . . .
H018 H 0.731636 0.288209 0.610778 0.055 Uiso 1 1 calc R . . . .
C019 C 0.9017(3) 0.2634(2) 0.5392(2) 0.0535(8) Uani 1 1 d . . . . .
H019 H 0.951280 0.248330 0.593807 0.064 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 Ni1 2.4858(3) . ?
Br1 Ni1 2.5519(3) 2_666 ?
Br2 Ni1 2.3777(3) . ?
Ni1 N2 2.0422(15) . ?
Ni1 N1 2.0606(18) . ?
O004 C00H 1.372(2) . ?
O004 C011 1.423(2) . ?
N2 C007 1.442(2) . ?
N2 C00C 1.277(2) . ?
N1 C00J 1.344(3) . ?
N1 C018 1.332(3) . ?
C007 C008 1.401(2) . ?
C007 C00B 1.395(2) . ?
C008 C00F 1.526(2) . ?
C008 C00G 1.390(3) . ?
C009 C00F 1.531(2) . ?
C009 C00L 1.383(3) . ?
C009 C00R 1.396(3) . ?
C00A C00F 1.522(2) . ?
C00A C00M 1.393(3) . ?
C00A C00O 1.389(3) . ?
C00B C00D 1.526(2) . ?
C00B C00E 1.397(3) . ?
C00C C00J 1.461(3) . ?
C00D C00I 1.520(2) . ?
C00D C00K 1.526(3) . ?
C00E C00H 1.381(3) . ?
C00G C00H 1.389(3) . ?
C00I C00S 1.392(3) . ?
C00I C00X 1.385(3) . ?
C00J C013 1.386(3) . ?
C00K C00N 1.389(3) . ?
C00K C010 1.391(3) . ?
C00L C00W 1.389(3) . ?
C00M C014 1.387(3) . ?
C00N C00U 1.390(3) . ?
C00O C00Z 1.386(3) . ?
C00P C00Q 1.381(3) . ?
C00P C00S 1.386(3) . ?
C00Q C00V 1.377(3) . ?
C00R C00T 1.385(3) . ?
C00T C00Y 1.383(3) . ?
C00U C012 1.383(3) . ?
C00V C00X 1.393(3) . ?
C00W C00Y 1.383(3) . ?
C00Z C016 1.384(3) . ?
C010 C015 1.382(3) . ?
C012 C015 1.378(4) . ?
C013 C017 1.385(4) . ?
C014 C016 1.381(3) . ?
C017 C019 1.366(4) . ?
C018 C019 1.386(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
Ni1 Br1 Ni1 94.073(11) . 2_666 ?
Br1 Ni1 Br1 85.927(11) . 2_666 ?
Br2 Ni1 Br1 130.477(13) . . ?
Br2 Ni1 Br1 95.001(13) . 2_666 ?
N2 Ni1 Br1 112.85(4) . . ?
N2 Ni1 Br1 96.26(4) . 2_666 ?
N2 Ni1 Br2 116.22(4) . . ?
N2 Ni1 N1 79.29(7) . . ?
N1 Ni1 Br1 88.22(5) . . ?
N1 Ni1 Br1 170.64(5) . 2_666 ?
N1 Ni1 Br2 94.35(5) . . ?
C00H O004 C011 116.34(15) . . ?
C007 N2 Ni1 127.75(11) . . ?
C00C N2 Ni1 113.50(13) . . ?
C00C N2 C007 118.62(16) . . ?
C00J N1 Ni1 112.51(13) . . ?
C018 N1 Ni1 128.61(18) . . ?
C018 N1 C00J 118.6(2) . . ?
C008 C007 N2 120.71(15) . . ?
C00B C007 N2 117.42(16) . . ?
C00B C007 C008 121.86(16) . . ?
C007 C008 C00F 119.87(16) . . ?
C00G C008 C007 117.83(16) . . ?
C00G C008 C00F 122.30(16) . . ?
C00L C009 C00F 122.98(17) . . ?
C00L C009 C00R 118.74(18) . . ?
C00R C009 C00F 118.27(16) . . ?
C00M C00A C00F 121.12(17) . . ?
C00O C00A C00F 119.92(17) . . ?
C00O C00A C00M 118.94(17) . . ?
C007 C00B C00D 119.61(16) . . ?
C007 C00B C00E 118.77(16) . . ?
C00E C00B C00D 121.56(16) . . ?
N2 C00C C00J 118.56(18) . . ?
C00I C00D C00B 114.34(15) . . ?
C00I C00D C00K 111.74(15) . . ?
C00K C00D C00B 111.25(15) . . ?
C00H C00E C00B 119.87(17) . . ?
C008 C00F C009 112.43(15) . . ?
C00A C00F C008 111.31(14) . . ?
C00A C00F C009 112.70(14) . . ?
C00H C00G C008 120.80(17) . . ?
O004 C00H C00E 123.64(17) . . ?
O004 C00H C00G 115.60(16) . . ?
C00E C00H C00G 120.76(17) . . ?
C00S C00I C00D 118.52(17) . . ?
C00X C00I C00D 123.33(17) . . ?
C00X C00I C00S 118.14(17) . . ?
N1 C00J C00C 113.77(17) . . ?
N1 C00J C013 122.4(2) . . ?
C013 C00J C00C 123.6(2) . . ?
C00N C00K C00D 123.08(17) . . ?
C00N C00K C010 118.35(18) . . ?
C010 C00K C00D 118.56(18) . . ?
C009 C00L C00W 120.46(19) . . ?
C014 C00M C00A 120.32(19) . . ?
C00K C00N C00U 120.6(2) . . ?
C00Z C00O C00A 120.4(2) . . ?
C00Q C00P C00S 120.58(19) . . ?
C00V C00Q C00P 119.17(18) . . ?
C00T C00R C009 120.79(19) . . ?
C00P C00S C00I 120.80(19) . . ?
C00Y C00T C00R 119.9(2) . . ?
C012 C00U C00N 120.3(2) . . ?
C00Q C00V C00X 120.4(2) . . ?
C00Y C00W C00L 120.4(2) . . ?
C00I C00X C00V 120.88(19) . . ?
C00W C00Y C00T 119.7(2) . . ?
C016 C00Z C00O 120.3(2) . . ?
C015 C010 C00K 120.9(2) . . ?
C015 C012 C00U 119.4(2) . . ?
C017 C013 C00J 118.3(3) . . ?
C016 C014 C00M 120.3(2) . . ?
C012 C015 C010 120.5(2) . . ?
C014 C016 C00Z 119.66(19) . . ?
C019 C017 C013 119.2(2) . . ?
N1 C018 C019 121.9(3) . . ?
C017 C019 C018 119.5(2) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_Ni4
_database_code_depnum_ccdc_archive 'CCDC 1947428'
loop_
_audit_author_name
_audit_author_address
cqwang
;Changchun Institute of Applied Chemistry Chinese Academy of Sciences
China
;
_audit_update_record             
;
2020-02-11 deposited with the CCDC.	2020-03-17 downloaded from the CCDC.
;
_audit_creation_date             2020-02-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5335)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C84 H60 Br4 N4 Ni2 O2'
_chemical_formula_sum            'C84 H60 Br4 N4 Ni2 O2'
_chemical_formula_weight         1594.42
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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                   10.9201(2)
_cell_length_b                   22.8955(5)
_cell_length_c                   14.1583(3)
_cell_angle_alpha                90
_cell_angle_beta                 109.8600(10)
_cell_angle_gamma                90
_cell_volume                     3329.34(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8519
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      59.053
_cell_measurement_theta_min      4.719
_shelx_estimated_absorpt_T_max   0.827
_shelx_estimated_absorpt_T_min   0.384
_exptl_absorpt_coefficient_mu    3.941
_exptl_absorpt_correction_T_max  0.7516
_exptl_absorpt_correction_T_min  0.4366
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.590
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1608
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0667
_diffrn_reflns_av_unetI/netI     0.0678
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            14606
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        59.053
_diffrn_reflns_theta_max         59.053
_diffrn_reflns_theta_min         4.719
_diffrn_ambient_temperature      173.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'bruker apex ccd'
_diffrn_measurement_method       ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3982
_reflns_number_total             4747
_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       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.842
_refine_diff_density_min         -1.583
_refine_diff_density_rms         0.127
_refine_ls_extinction_coef       0.00020(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     436
_refine_ls_number_reflns         4747
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0596
_refine_ls_R_factor_gt           0.0485
_refine_ls_restrained_S_all      1.075
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0676P)²+5.4143P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1231
_refine_ls_wR_factor_ref         0.1371
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C16(H16), C14(H14), C15(H15), C17(H17)
2.b Aromatic/amide H refined with riding coordinates:
 C41(H41), C4(H4), C26(H26), C38(H38), C31(H31), C3(H3), C27(H27), C34(H34),
 C19(H19), C39(H39), C29(H29), C2(H2), C1(H1), C22(H22), C28(H28), C32(H32),
 C20(H20), C21(H21), C33(H33), C40(H40)
2.c Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C42(H42A,H42B,H42C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
Br2 Br 0.49160(4) 0.45605(2) 0.59224(3) 0.0266(2) Uani 1 1 d . . . . .
Br1 Br 0.45165(5) 0.39693(2) 0.29664(4) 0.0286(2) Uani 1 1 d . . . . .
Ni1 Ni 0.37577(7) 0.45337(3) 0.41102(5) 0.0188(2) Uani 1 1 d . . . . .
O1 O 0.2770(3) 0.22753(14) 0.7299(2) 0.0273(8) Uani 1 1 d . . . . .
N2 N 0.2428(3) 0.39337(15) 0.4288(3) 0.0164(8) Uani 1 1 d . . . . .
N1 N 0.2123(3) 0.47907(16) 0.3008(3) 0.0209(9) Uani 1 1 d . . . . .
C8 C 0.2633(4) 0.35171(19) 0.5091(3) 0.0181(10) Uani 1 1 d . . . . .
C13 C 0.3117(4) 0.29598(19) 0.5049(3) 0.0189(10) Uani 1 1 d . . . . .
C9 C 0.2267(4) 0.36579(19) 0.5916(3) 0.0180(10) Uani 1 1 d . . . . .
C37 C 0.0289(4) 0.3651(2) 0.6743(3) 0.0214(10) Uani 1 1 d . . . . .
C30 C 0.2371(4) 0.4441(2) 0.7139(3) 0.0198(10) Uani 1 1 d . . . . .
C5 C 0.1084(4) 0.4439(2) 0.2873(3) 0.0207(10) Uani 1 1 d . . . . .
C25 C 0.4916(4) 0.2030(2) 0.5406(3) 0.0231(10) Uani 1 1 d . . . . .
C16 C 0.1652(4) 0.4238(2) 0.6064(3) 0.0215(10) Uani 1 1 d . . . . .
H16 H 0.165130 0.453852 0.555099 0.026 Uiso 1 1 calc R . . . .
C11 C 0.2759(4) 0.2688(2) 0.6591(3) 0.0194(10) Uani 1 1 d . . . . .
C6 C 0.1283(4) 0.39631(19) 0.3618(3) 0.0192(10) Uani 1 1 d . . . . .
C35 C 0.2358(4) 0.4024(2) 0.7846(3) 0.0217(10) Uani 1 1 d . . . . .
C36 C 0.0286(4) 0.4070(2) 0.6024(3) 0.0205(10) Uani 1 1 d . . . . .
C24 C 0.4842(4) 0.2440(2) 0.4664(3) 0.0215(10) Uani 1 1 d . . . . .
C41 C -0.0878(4) 0.4265(2) 0.5349(4) 0.0252(11) Uani 1 1 d . . . . .
H41 H -0.088169 0.454738 0.485632 0.030 Uiso 1 1 calc R . . . .
C18 C 0.2554(4) 0.2182(2) 0.3819(3) 0.0220(10) Uani 1 1 d . . . . .
C12 C 0.3186(4) 0.25482(19) 0.5797(3) 0.0194(10) Uani 1 1 d . . . . .
C23 C 0.2628(4) 0.1774(2) 0.4567(3) 0.0226(10) Uani 1 1 d . . . . .
C4 C -0.0086(4) 0.4536(2) 0.2091(4) 0.0275(12) Uani 1 1 d . . . . .
H4 H -0.081909 0.429341 0.201479 0.033 Uiso 1 1 calc R . . . .
C14 C 0.3477(4) 0.2701(2) 0.4186(3) 0.0217(10) Uani 1 1 d . . . . .
H14 H 0.342244 0.299024 0.364368 0.026 Uiso 1 1 calc R . . . .
C26 C 0.6092(5) 0.1752(2) 0.5909(4) 0.0292(11) Uani 1 1 d . . . . .
H26 H 0.614562 0.146744 0.640997 0.035 Uiso 1 1 calc R . . . .
C38 C -0.0880(4) 0.3434(2) 0.6789(4) 0.0267(11) Uani 1 1 d . . . . .
H38 H -0.088321 0.315020 0.727795 0.032 Uiso 1 1 calc R . . . .
C15 C 0.3623(4) 0.1943(2) 0.5585(3) 0.0221(10) Uani 1 1 d . . . . .
H15 H 0.367987 0.165343 0.612686 0.027 Uiso 1 1 calc R . . . .
C17 C 0.1665(4) 0.3461(2) 0.7391(3) 0.0206(10) Uani 1 1 d . . . . .
H17 H 0.167087 0.316139 0.790596 0.025 Uiso 1 1 calc R . . . .
C31 C 0.2975(4) 0.4975(2) 0.7427(4) 0.0244(11) Uani 1 1 d . . . . .
H31 H 0.300030 0.525458 0.693843 0.029 Uiso 1 1 calc R . . . .
C7 C 0.0185(4) 0.3558(2) 0.3540(4) 0.0296(12) Uani 1 1 d . . . . .
H7A H 0.001943 0.330985 0.294585 0.044 Uiso 1 1 calc GR . . . .
H7B H -0.059889 0.378511 0.348081 0.044 Uiso 1 1 calc GR . . . .
H7C H 0.041083 0.331277 0.414247 0.044 Uiso 1 1 calc GR . . . .
C3 C -0.0166(4) 0.4991(2) 0.1429(4) 0.0294(12) Uani 1 1 d . . . . .
H3 H -0.094970 0.505924 0.088471 0.035 Uiso 1 1 calc R . . . .
C10 C 0.2292(4) 0.3248(2) 0.6645(3) 0.0188(10) Uani 1 1 d . . . . .
C27 C 0.7177(5) 0.1895(2) 0.5668(4) 0.0320(12) Uani 1 1 d . . . . .
H27 H 0.798378 0.170922 0.600899 0.038 Uiso 1 1 calc R . . . .
C34 C 0.2932(4) 0.4143(2) 0.8871(4) 0.0271(11) Uani 1 1 d . . . . .
H34 H 0.292247 0.385883 0.935781 0.033 Uiso 1 1 calc R . . . .
C19 C 0.1651(4) 0.2105(2) 0.2866(3) 0.0247(11) Uani 1 1 d . . . . .
H19 H 0.159440 0.238152 0.235291 0.030 Uiso 1 1 calc R . . . .
C39 C -0.2040(4) 0.3639(2) 0.6108(4) 0.0307(12) Uani 1 1 d . . . . .
H39 H -0.284420 0.349585 0.613551 0.037 Uiso 1 1 calc R . . . .
C29 C 0.5931(4) 0.2583(2) 0.4425(4) 0.0261(11) Uani 1 1 d . . . . .
H29 H 0.588280 0.286438 0.392064 0.031 Uiso 1 1 calc R . . . .
C2 C 0.0882(5) 0.5337(2) 0.1565(4) 0.0349(13) Uani 1 1 d . . . . .
H2 H 0.084071 0.565004 0.111378 0.042 Uiso 1 1 calc R . . . .
C1 C 0.2025(5) 0.5234(2) 0.2370(4) 0.0294(12) Uani 1 1 d . . . . .
H1 H 0.275151 0.548379 0.246690 0.035 Uiso 1 1 calc R . . . .
C22 C 0.1821(4) 0.1287(2) 0.4360(4) 0.0278(11) Uani 1 1 d . . . . .
H22 H 0.188286 0.100382 0.486534 0.033 Uiso 1 1 calc R . . . .
C28 C 0.7105(5) 0.2303(2) 0.4943(4) 0.0331(12) Uani 1 1 d . . . . .
H28 H 0.786455 0.239631 0.479077 0.040 Uiso 1 1 calc R . . . .
C32 C 0.3551(4) 0.5094(2) 0.8454(4) 0.0287(11) Uani 1 1 d . . . . .
H32 H 0.396809 0.545829 0.866717 0.034 Uiso 1 1 calc R . . . .
C20 C 0.0841(4) 0.1631(2) 0.2665(4) 0.0321(12) Uani 1 1 d . . . . .
H20 H 0.021787 0.158203 0.201254 0.039 Uiso 1 1 calc R . . . .
C21 C 0.0919(5) 0.1222(2) 0.3399(4) 0.0325(12) Uani 1 1 d . . . . .
H21 H 0.035306 0.089438 0.324598 0.039 Uiso 1 1 calc R . . . .
C33 C 0.3514(5) 0.4680(2) 0.9163(4) 0.0313(12) Uani 1 1 d . . . . .
H33 H 0.389381 0.476792 0.985744 0.038 Uiso 1 1 calc R . . . .
C42 C 0.1600(5) 0.1928(2) 0.7033(4) 0.0393(13) Uani 1 1 d . . . . .
H42A H 0.147268 0.172857 0.639336 0.059 Uiso 1 1 calc GR . . . .
H42B H 0.085163 0.218110 0.696488 0.059 Uiso 1 1 calc GR . . . .
H42C H 0.167998 0.163669 0.755804 0.059 Uiso 1 1 calc GR . . . .
C40 C -0.2043(5) 0.4047(2) 0.5391(4) 0.0331(13) Uani 1 1 d . . . . .
H40 H -0.284561 0.417884 0.492494 0.040 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br2 Ni1 2.4457(8) . ?
Br2 Ni1 2.5390(8) 3_666 ?
Br1 Ni1 2.4272(9) . ?
Ni1 N2 2.075(4) . ?
Ni1 N1 2.019(4) . ?
O1 C11 1.374(5) . ?
O1 C42 1.443(6) . ?
N2 C8 1.443(6) . ?
N2 C6 1.289(5) . ?
N1 C5 1.350(6) . ?
N1 C1 1.339(6) . ?
C8 C13 1.391(6) . ?
C8 C9 1.394(6) . ?
C13 C12 1.401(6) . ?
C13 C14 1.525(6) . ?
C9 C16 1.535(6) . ?
C9 C10 1.388(6) . ?
C37 C36 1.399(7) . ?
C37 C38 1.392(6) . ?
C37 C17 1.533(6) . ?
C30 C16 1.528(6) . ?
C30 C35 1.387(7) . ?
C30 C31 1.383(7) . ?
C5 C6 1.481(6) . ?
C5 C4 1.395(6) . ?
C25 C24 1.390(7) . ?
C25 C26 1.393(7) . ?
C25 C15 1.530(6) . ?
C16 H16 1.0000 . ?
C16 C36 1.522(6) . ?
C11 C12 1.392(6) . ?
C11 C10 1.392(6) . ?
C6 C7 1.490(6) . ?
C35 C17 1.522(6) . ?
C35 C34 1.398(7) . ?
C36 C41 1.379(6) . ?
C24 C14 1.534(6) . ?
C24 C29 1.382(6) . ?
C41 H41 0.9500 . ?
C41 C40 1.387(7) . ?
C18 C23 1.394(7) . ?
C18 C14 1.530(6) . ?
C18 C19 1.385(6) . ?
C12 C15 1.528(6) . ?
C23 C15 1.532(6) . ?
C23 C22 1.390(7) . ?
C4 H4 0.9500 . ?
C4 C3 1.384(7) . ?
C14 H14 1.0000 . ?
C26 H26 0.9500 . ?
C26 C27 1.379(7) . ?
C38 H38 0.9500 . ?
C38 C39 1.388(7) . ?
C15 H15 1.0000 . ?
C17 H17 1.0000 . ?
C17 C10 1.522(6) . ?
C31 H31 0.9500 . ?
C31 C32 1.402(7) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C3 H3 0.9500 . ?
C3 C2 1.351(7) . ?
C27 H27 0.9500 . ?
C27 C28 1.368(8) . ?
C34 H34 0.9500 . ?
C34 C33 1.382(7) . ?
C19 H19 0.9500 . ?
C19 C20 1.368(7) . ?
C39 H39 0.9500 . ?
C39 C40 1.378(8) . ?
C29 H29 0.9500 . ?
C29 C28 1.398(7) . ?
C2 H2 0.9500 . ?
C2 C1 1.395(7) . ?
C1 H1 0.9500 . ?
C22 H22 0.9500 . ?
C22 C21 1.391(7) . ?
C28 H28 0.9500 . ?
C32 H32 0.9500 . ?
C32 C33 1.390(7) . ?
C20 H20 0.9500 . ?
C20 C21 1.378(8) . ?
C21 H21 0.9500 . ?
C33 H33 0.9500 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C40 H40 0.9500 . ?

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
Ni1 Br2 Ni1 95.53(3) . 3_666 ?
Br2 Ni1 Br2 84.47(3) . 3_666 ?
Br1 Ni1 Br2 122.76(3) . . ?
Br1 Ni1 Br2 95.54(3) . 3_666 ?
N2 Ni1 Br2 165.90(10) . 3_666 ?
N2 Ni1 Br2 91.34(10) . . ?
N2 Ni1 Br1 98.03(10) . . ?
N1 Ni1 Br2 144.08(12) . . ?
N1 Ni1 Br2 96.21(11) . 3_666 ?
N1 Ni1 Br1 93.00(11) . . ?
N1 Ni1 N2 79.34(14) . . ?
C11 O1 C42 113.6(4) . . ?
C8 N2 Ni1 127.3(3) . . ?
C6 N2 Ni1 114.9(3) . . ?
C6 N2 C8 117.7(3) . . ?
C5 N1 Ni1 114.6(3) . . ?
C1 N1 Ni1 126.1(3) . . ?
C1 N1 C5 119.0(4) . . ?
C13 C8 N2 122.1(4) . . ?
C13 C8 C9 118.0(4) . . ?
C9 C8 N2 119.7(4) . . ?
C8 C13 C12 120.5(4) . . ?
C8 C13 C14 126.6(4) . . ?
C12 C13 C14 112.5(4) . . ?
C8 C9 C16 125.3(4) . . ?
C10 C9 C8 121.8(4) . . ?
C10 C9 C16 112.5(4) . . ?
C36 C37 C17 112.9(4) . . ?
C38 C37 C36 120.3(4) . . ?
C38 C37 C17 126.8(4) . . ?
C35 C30 C16 112.5(4) . . ?
C31 C30 C16 126.5(4) . . ?
C31 C30 C35 121.1(4) . . ?
N1 C5 C6 115.1(4) . . ?
N1 C5 C4 121.1(4) . . ?
C4 C5 C6 123.7(4) . . ?
C24 C25 C26 120.1(4) . . ?
C24 C25 C15 113.1(4) . . ?
C26 C25 C15 126.7(4) . . ?
C9 C16 H16 112.8 . . ?
C30 C16 C9 107.4(4) . . ?
C30 C16 H16 112.8 . . ?
C36 C16 C9 104.2(4) . . ?
C36 C16 C30 106.2(4) . . ?
C36 C16 H16 112.8 . . ?
O1 C11 C12 120.6(4) . . ?
O1 C11 C10 120.4(4) . . ?
C10 C11 C12 119.0(4) . . ?
N2 C6 C5 115.6(4) . . ?
N2 C6 C7 125.3(4) . . ?
C5 C6 C7 119.1(4) . . ?
C30 C35 C17 113.7(4) . . ?
C30 C35 C34 120.3(4) . . ?
C34 C35 C17 125.9(4) . . ?
C37 C36 C16 112.7(4) . . ?
C41 C36 C37 120.0(4) . . ?
C41 C36 C16 127.2(4) . . ?
C25 C24 C14 113.3(4) . . ?
C29 C24 C25 120.8(4) . . ?
C29 C24 C14 125.9(4) . . ?
C36 C41 H41 120.1 . . ?
C36 C41 C40 119.8(5) . . ?
C40 C41 H41 120.1 . . ?
C23 C18 C14 113.7(4) . . ?
C19 C18 C23 119.5(4) . . ?
C19 C18 C14 126.8(4) . . ?
C13 C12 C15 113.6(4) . . ?
C11 C12 C13 120.7(4) . . ?
C11 C12 C15 125.4(4) . . ?
C18 C23 C15 112.6(4) . . ?
C22 C23 C18 120.6(4) . . ?
C22 C23 C15 126.7(4) . . ?
C5 C4 H4 120.4 . . ?
C3 C4 C5 119.1(4) . . ?
C3 C4 H4 120.4 . . ?
C13 C14 C24 105.9(4) . . ?
C13 C14 C18 104.8(3) . . ?
C13 C14 H14 113.1 . . ?
C24 C14 H14 113.1 . . ?
C18 C14 C24 106.0(4) . . ?
C18 C14 H14 113.1 . . ?
C25 C26 H26 120.5 . . ?
C27 C26 C25 119.0(5) . . ?
C27 C26 H26 120.5 . . ?
C37 C38 H38 120.6 . . ?
C39 C38 C37 118.8(5) . . ?
C39 C38 H38 120.6 . . ?
C25 C15 C23 106.0(4) . . ?
C25 C15 H15 113.1 . . ?
C12 C15 C25 106.4(4) . . ?
C12 C15 C23 104.2(3) . . ?
C12 C15 H15 113.1 . . ?
C23 C15 H15 113.1 . . ?
C37 C17 H17 113.1 . . ?
C35 C17 C37 105.0(4) . . ?
C35 C17 H17 113.1 . . ?
C10 C17 C37 104.8(3) . . ?
C10 C17 C35 106.8(4) . . ?
C10 C17 H17 113.1 . . ?
C30 C31 H31 120.7 . . ?
C30 C31 C32 118.6(5) . . ?
C32 C31 H31 120.7 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C4 C3 H3 120.3 . . ?
C2 C3 C4 119.3(4) . . ?
C2 C3 H3 120.3 . . ?
C9 C10 C11 119.9(4) . . ?
C9 C10 C17 113.5(4) . . ?
C11 C10 C17 126.4(4) . . ?
C26 C27 H27 119.6 . . ?
C28 C27 C26 120.8(5) . . ?
C28 C27 H27 119.6 . . ?
C35 C34 H34 120.6 . . ?
C33 C34 C35 118.8(5) . . ?
C33 C34 H34 120.6 . . ?
C18 C19 H19 120.0 . . ?
C20 C19 C18 120.0(5) . . ?
C20 C19 H19 120.0 . . ?
C38 C39 H39 119.5 . . ?
C40 C39 C38 120.9(4) . . ?
C40 C39 H39 119.5 . . ?
C24 C29 H29 120.8 . . ?
C24 C29 C28 118.3(5) . . ?
C28 C29 H29 120.8 . . ?
C3 C2 H2 120.1 . . ?
C3 C2 C1 119.7(5) . . ?
C1 C2 H2 120.1 . . ?
N1 C1 C2 121.7(4) . . ?
N1 C1 H1 119.2 . . ?
C2 C1 H1 119.2 . . ?
C23 C22 H22 120.7 . . ?
C23 C22 C21 118.6(5) . . ?
C21 C22 H22 120.7 . . ?
C27 C28 C29 121.0(5) . . ?
C27 C28 H28 119.5 . . ?
C29 C28 H28 119.5 . . ?
C31 C32 H32 119.9 . . ?
C33 C32 C31 120.3(5) . . ?
C33 C32 H32 119.9 . . ?
C19 C20 H20 119.6 . . ?
C19 C20 C21 120.8(5) . . ?
C21 C20 H20 119.6 . . ?
C22 C21 H21 119.7 . . ?
C20 C21 C22 120.5(5) . . ?
C20 C21 H21 119.7 . . ?
C34 C33 C32 120.9(5) . . ?
C34 C33 H33 119.5 . . ?
C32 C33 H33 119.5 . . ?
O1 C42 H42A 109.5 . . ?
O1 C42 H42B 109.5 . . ?
O1 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C40 H40 119.9 . . ?
C39 C40 C41 120.2(5) . . ?
C39 C40 H40 119.9 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_Ni2
_database_code_depnum_ccdc_archive 'CCDC 1947422'
loop_
_audit_author_name
_audit_author_address
cqwang
;Changchun Institute of Applied Chemistry Chinese Academy of Sciences
China
;
_audit_update_record             
;
2020-02-11 deposited with the CCDC.	2020-03-17 downloaded from the CCDC.
;
_audit_creation_date             2020-02-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5335)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C82 H56 Br4 N4 Ni2 O2'
_chemical_formula_sum            'C82 H56 Br4 N4 Ni2 O2'
_chemical_formula_weight         1566.36
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
O O 0.0106 0.0060 '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                   11.6818(17)
_cell_length_b                   16.776(2)
_cell_length_c                   22.885(3)
_cell_angle_alpha                90
_cell_angle_beta                 104.612(3)
_cell_angle_gamma                90
_cell_volume                     4339.9(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9903
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.492
_cell_measurement_theta_min      2.428
_shelx_estimated_absorpt_T_max   0.618
_shelx_estimated_absorpt_T_min   0.543
_exptl_absorpt_coefficient_mu    2.316
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.199
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1576
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.23
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.2275
_diffrn_reflns_av_unetI/netI     0.1255
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            26588
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.428
_diffrn_ambient_temperature      173.01
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'bruker apex ccd'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5737
_reflns_number_total             7623
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.380
_refine_diff_density_min         -2.160
_refine_diff_density_rms         0.176
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     425
_refine_ls_number_reflns         7623
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.1013
_refine_ls_R_factor_gt           0.0806
_refine_ls_restrained_S_all      1.017
_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)+(0.1082P)²+26.1756P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2202
_refine_ls_wR_factor_ref         0.2325
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
C7: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
C23: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C23) \\sim Ueq: with sigma of 0.007 and sigma for terminal atoms of 0.014
Uanis(C20) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C7) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(N1) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(Ni1) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
3.a Ternary CH refined with riding coordinates:
 C13(H13), C14(H14), C39(H39), C40(H40)
3.b Aromatic/amide H refined with riding coordinates:
 C35(H35), C24(H24), C19(H19), C20(H20), C6(H6), C1(H1), C18(H18), C4(H4),
 C21(H21), C30(H30), C38(H38), C25(H25), C33(H33), C27(H27), C3(H3), C26(H26),
 C2(H2), C31(H31), C36(H36), C32(H32), C37(H37)
3.c Idealised Me refined as rotating group:
 C01G(H01A,H01B,H01C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
Br2 Br 0.97566(6) 0.46353(5) 0.34142(3) 0.0272(2) Uani 1 1 d . . . . .
Br1 Br 0.94092(6) 0.59358(5) 0.49696(4) 0.0345(2) Uani 1 1 d . . . . .
Ni1 Ni 0.89176(6) 0.48249(6) 0.42604(4) 0.0171(2) Uani 1 1 d . U . . .
N2 N 0.7293(4) 0.5398(3) 0.3835(2) 0.0154(12) Uani 1 1 d . . . . .
O00A O 0.5541(4) 0.8511(3) 0.3330(2) 0.0275(12) Uani 1 1 d . . . . .
N1 N 0.7796(4) 0.3878(4) 0.4157(2) 0.0182(12) Uani 1 1 d . U . . .
C23 C 0.6429(5) 0.6817(5) 0.5186(3) 0.0209(15) Uani 1 1 d . U . . .
C8 C 0.7153(5) 0.6648(4) 0.3244(3) 0.0175(15) Uani 1 1 d . . . . .
C9 C 0.6656(5) 0.7408(5) 0.3109(3) 0.0208(15) Uani 1 1 d . . . . .
C7 C 0.6947(5) 0.6222(4) 0.3735(3) 0.0163(14) Uani 1 1 d . U . . .
C10 C 0.6024(5) 0.7760(4) 0.3472(3) 0.0204(15) Uani 1 1 d . . . . .
C11 C 0.5877(5) 0.7362(4) 0.3977(3) 0.0169(14) Uani 1 1 d . . . . .
C28 C 0.6005(5) 0.7594(5) 0.5043(3) 0.0222(16) Uani 1 1 d . . . . .
C35 C 0.5440(6) 0.7242(6) 0.1518(3) 0.035(2) Uani 1 1 d . . . . .
H35 H 0.507508 0.774934 0.143225 0.042 Uiso 1 1 calc R . . . .
C24 C 0.7151(6) 0.6647(5) 0.5743(3) 0.0284(18) Uani 1 1 d . . . . .
H24 H 0.745521 0.612330 0.583179 0.034 Uiso 1 1 calc R . . . .
C19 C 0.2652(5) 0.5785(5) 0.4361(3) 0.0239(17) Uani 1 1 d . . . . .
H19 H 0.212051 0.535515 0.435616 0.029 Uiso 1 1 calc R . . . .
C16 C 0.6356(5) 0.7130(5) 0.2043(3) 0.0238(17) Uani 1 1 d . . . . .
C13 C 0.6015(5) 0.6240(4) 0.4653(3) 0.0169(14) Uani 1 1 d . . . . .
H13 H 0.633499 0.568836 0.474580 0.020 Uiso 1 1 calc R . . . .
C20 C 0.2235(6) 0.6534(5) 0.4257(3) 0.0264(16) Uani 1 1 d . U . . .
H20 H 0.140838 0.662427 0.418238 0.032 Uiso 1 1 calc R . . . .
C15 C 0.6874(5) 0.6374(5) 0.2170(3) 0.0241(17) Uani 1 1 d . . . . .
C6 C 0.6422(5) 0.4912(5) 0.3767(3) 0.0223(16) Uani 1 1 d . . . . .
H6 H 0.563443 0.510001 0.362057 0.027 Uiso 1 1 calc R . . . .
C5 C 0.6637(5) 0.4069(4) 0.3914(3) 0.0192(15) Uani 1 1 d . . . . .
C1 C 0.8067(6) 0.3118(5) 0.4275(3) 0.0251(16) Uani 1 1 d . . . . .
H1 H 0.887324 0.297478 0.443198 0.030 Uiso 1 1 calc R . . . .
C18 C 0.3885(6) 0.5641(5) 0.4480(3) 0.0227(16) Uani 1 1 d . . . . .
H18 H 0.418204 0.511202 0.454236 0.027 Uiso 1 1 calc R . . . .
C14 C 0.5175(5) 0.7667(4) 0.4410(3) 0.0198(15) Uani 1 1 d . . . . .
H14 H 0.485774 0.821828 0.431291 0.024 Uiso 1 1 calc R . . . .
C12 C 0.6327(5) 0.6603(4) 0.4100(3) 0.0183(15) Uani 1 1 d . . . . .
C4 C 0.5748(6) 0.3507(5) 0.3812(3) 0.0283(18) Uani 1 1 d . . . . .
H4 H 0.494678 0.365853 0.365050 0.034 Uiso 1 1 calc R . . . .
C39 C 0.7801(5) 0.6347(5) 0.2782(3) 0.0217(16) Uani 1 1 d . . . . .
H39 H 0.816749 0.580916 0.288182 0.026 Uiso 1 1 calc R . . . .
C17 C 0.4648(5) 0.6272(4) 0.4503(3) 0.0163(14) Uani 1 1 d . . . . .
C29 C 0.8695(6) 0.6997(5) 0.2751(3) 0.0231(16) Uani 1 1 d . . . . .
C21 C 0.2985(6) 0.7179(5) 0.4254(3) 0.0285(18) Uani 1 1 d . . . . .
H21 H 0.267451 0.770087 0.416686 0.034 Uiso 1 1 calc R . . . .
C30 C 0.9928(6) 0.6889(6) 0.2867(3) 0.0305(19) Uani 1 1 d . . . . .
H30 H 1.027263 0.637642 0.295614 0.037 Uiso 1 1 calc R . . . .
C40 C 0.6854(6) 0.7752(5) 0.2526(3) 0.0255(17) Uani 1 1 d . . . . .
H40 H 0.649740 0.829226 0.242727 0.031 Uiso 1 1 calc R . . . .
C34 C 0.8212(6) 0.7744(5) 0.2627(3) 0.0268(17) Uani 1 1 d . . . . .
C22 C 0.4205(5) 0.7041(5) 0.4383(3) 0.0199(15) Uani 1 1 d . . . . .
C38 C 0.6519(6) 0.5743(6) 0.1777(3) 0.0304(18) Uani 1 1 d . . . . .
H38 H 0.687455 0.523211 0.186044 0.036 Uiso 1 1 calc R . . . .
C25 C 0.7435(6) 0.7241(6) 0.6175(4) 0.034(2) Uani 1 1 d . . . . .
H25 H 0.792365 0.712113 0.656443 0.041 Uiso 1 1 calc R . . . .
C33 C 0.8910(7) 0.8397(5) 0.2613(4) 0.0323(19) Uani 1 1 d . . . . .
H33 H 0.857269 0.891302 0.252876 0.039 Uiso 1 1 calc R . . . .
C27 C 0.6300(6) 0.8178(6) 0.5471(4) 0.0334(19) Uani 1 1 d . . . . .
H27 H 0.601850 0.870578 0.537852 0.040 Uiso 1 1 calc R . . . .
C3 C 0.6041(6) 0.2724(5) 0.3948(4) 0.0315(18) Uani 1 1 d . . . . .
H3 H 0.544375 0.232598 0.388288 0.038 Uiso 1 1 calc R . . . .
C26 C 0.7015(6) 0.7999(6) 0.6046(4) 0.036(2) Uani 1 1 d . . . . .
H26 H 0.720850 0.840357 0.634528 0.044 Uiso 1 1 calc R . . . .
C2 C 0.7210(7) 0.2522(5) 0.4179(4) 0.0330(18) Uani 1 1 d . . . . .
H2 H 0.742914 0.198242 0.427078 0.040 Uiso 1 1 calc R . . . .
C31 C 1.0628(7) 0.7557(7) 0.2847(4) 0.043(2) Uani 1 1 d . . . . .
H31 H 1.146009 0.749361 0.291892 0.051 Uiso 1 1 calc R . . . .
C36 C 0.5076(6) 0.6615(6) 0.1130(4) 0.037(2) Uani 1 1 d . . . . .
H36 H 0.445003 0.669007 0.077746 0.044 Uiso 1 1 calc R . . . .
C32 C 1.0158(7) 0.8280(7) 0.2728(4) 0.045(2) Uani 1 1 d . . . . .
H32 H 1.065896 0.872413 0.272089 0.054 Uiso 1 1 calc R . . . .
C01G C 0.4421(7) 0.8500(6) 0.2908(4) 0.046(2) Uani 1 1 d . . . . .
H01A H 0.448978 0.823313 0.253734 0.068 Uiso 1 1 calc GR . . . .
H01B H 0.414560 0.904843 0.281379 0.068 Uiso 1 1 calc GR . . . .
H01C H 0.385425 0.821203 0.308017 0.068 Uiso 1 1 calc GR . . . .
C37 C 0.5607(7) 0.5881(7) 0.1245(4) 0.042(2) Uani 1 1 d . . . . .
H37 H 0.535919 0.545871 0.096506 0.050 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br2 Ni1 2.4019(11) . ?
Br1 Ni1 2.6110(10) 3_766 ?
Br1 Ni1 2.4428(12) . ?
Ni1 N2 2.131(5) . ?
Ni1 N1 2.035(6) . ?
N2 C7 1.442(9) . ?
N2 C6 1.283(9) . ?
O00A C10 1.385(9) . ?
O00A C01G 1.416(9) . ?
N1 C5 1.365(8) . ?
N1 C1 1.325(10) . ?
C23 C28 1.403(11) . ?
C23 C24 1.370(10) . ?
C23 C13 1.536(10) . ?
C8 C9 1.402(10) . ?
C8 C7 1.404(10) . ?
C8 C39 1.533(9) . ?
C9 C10 1.376(10) . ?
C9 C40 1.524(10) . ?
C7 C12 1.390(10) . ?
C10 C11 1.382(10) . ?
C11 C14 1.525(9) . ?
C11 C12 1.380(10) . ?
C28 C14 1.531(9) . ?
C28 C27 1.367(11) . ?
C35 H35 0.9500 . ?
C35 C16 1.405(10) . ?
C35 C36 1.373(13) . ?
C24 H24 0.9500 . ?
C24 C25 1.385(12) . ?
C19 H19 0.9500 . ?
C19 C20 1.345(12) . ?
C19 C18 1.418(9) . ?
C16 C15 1.404(12) . ?
C16 C40 1.525(11) . ?
C13 H13 1.0000 . ?
C13 C12 1.530(9) . ?
C13 C17 1.547(8) . ?
C20 H20 0.9500 . ?
C20 C21 1.393(11) . ?
C15 C39 1.539(9) . ?
C15 C38 1.384(11) . ?
C6 H6 0.9500 . ?
C6 C5 1.461(11) . ?
C5 C4 1.378(10) . ?
C1 H1 0.9500 . ?
C1 C2 1.393(11) . ?
C18 H18 0.9500 . ?
C18 C17 1.377(10) . ?
C14 H14 1.0000 . ?
C14 C22 1.534(10) . ?
C4 H4 0.9500 . ?
C4 C3 1.373(12) . ?
C39 H39 1.0000 . ?
C39 C29 1.524(10) . ?
C17 C22 1.392(11) . ?
C29 C30 1.408(9) . ?
C29 C34 1.375(11) . ?
C21 H21 0.9500 . ?
C21 C22 1.400(9) . ?
C30 H30 0.9500 . ?
C30 C31 1.394(13) . ?
C40 H40 1.0000 . ?
C40 C34 1.544(9) . ?
C34 C33 1.371(11) . ?
C38 H38 0.9500 . ?
C38 C37 1.420(11) . ?
C25 H25 0.9500 . ?
C25 C26 1.368(13) . ?
C33 H33 0.9500 . ?
C33 C32 1.428(12) . ?
C27 H27 0.9500 . ?
C27 C26 1.402(11) . ?
C3 H3 0.9500 . ?
C3 C2 1.376(11) . ?
C26 H26 0.9500 . ?
C2 H2 0.9500 . ?
C31 H31 0.9500 . ?
C31 C32 1.332(14) . ?
C36 H36 0.9500 . ?
C36 C37 1.375(14) . ?
C32 H32 0.9500 . ?
C01G H01A 0.9800 . ?
C01G H01B 0.9800 . ?
C01G H01C 0.9800 . ?
C37 H37 0.9500 . ?

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
Ni1 Br1 Ni1 94.94(4) . 3_766 ?
Br2 Ni1 Br1 124.15(5) . . ?
Br2 Ni1 Br1 95.23(4) . 3_766 ?
Br1 Ni1 Br1 85.06(4) . 3_766 ?
N2 Ni1 Br2 100.88(15) . . ?
N2 Ni1 Br1 89.58(16) . . ?
N2 Ni1 Br1 163.26(15) . 3_766 ?
N1 Ni1 Br2 100.62(16) . . ?
N1 Ni1 Br1 135.22(17) . . ?
N1 Ni1 Br1 92.70(15) . 3_766 ?
N1 Ni1 N2 80.0(2) . . ?
C7 N2 Ni1 133.3(4) . . ?
C6 N2 Ni1 110.9(5) . . ?
C6 N2 C7 114.1(5) . . ?
C10 O00A C01G 113.5(6) . . ?
C5 N1 Ni1 114.0(5) . . ?
C1 N1 Ni1 127.9(4) . . ?
C1 N1 C5 118.0(6) . . ?
C28 C23 C13 112.3(6) . . ?
C24 C23 C28 120.6(7) . . ?
C24 C23 C13 127.1(7) . . ?
C9 C8 C7 119.6(6) . . ?
C9 C8 C39 113.5(6) . . ?
C7 C8 C39 126.8(6) . . ?
C8 C9 C40 112.9(6) . . ?
C10 C9 C8 120.9(6) . . ?
C10 C9 C40 126.1(7) . . ?
C8 C7 N2 121.1(6) . . ?
C12 C7 N2 120.9(6) . . ?
C12 C7 C8 117.8(6) . . ?
C9 C10 O00A 119.9(6) . . ?
C9 C10 C11 119.7(7) . . ?
C11 C10 O00A 120.4(6) . . ?
C10 C11 C14 125.6(6) . . ?
C12 C11 C10 119.7(6) . . ?
C12 C11 C14 114.6(6) . . ?
C23 C28 C14 113.4(6) . . ?
C27 C28 C23 119.2(7) . . ?
C27 C28 C14 127.2(7) . . ?
C16 C35 H35 120.1 . . ?
C36 C35 H35 120.1 . . ?
C36 C35 C16 119.7(9) . . ?
C23 C24 H24 120.1 . . ?
C23 C24 C25 119.7(8) . . ?
C25 C24 H24 120.1 . . ?
C20 C19 H19 120.1 . . ?
C20 C19 C18 119.9(7) . . ?
C18 C19 H19 120.1 . . ?
C35 C16 C40 126.7(8) . . ?
C15 C16 C35 119.6(8) . . ?
C15 C16 C40 113.7(6) . . ?
C23 C13 H13 112.9 . . ?
C23 C13 C17 104.7(5) . . ?
C12 C13 C23 108.2(6) . . ?
C12 C13 H13 112.9 . . ?
C12 C13 C17 104.5(5) . . ?
C17 C13 H13 112.9 . . ?
C19 C20 H20 119.1 . . ?
C19 C20 C21 121.7(6) . . ?
C21 C20 H20 119.1 . . ?
C16 C15 C39 112.5(7) . . ?
C38 C15 C16 120.9(7) . . ?
C38 C15 C39 126.6(7) . . ?
N2 C6 H6 119.9 . . ?
N2 C6 C5 120.1(6) . . ?
C5 C6 H6 119.9 . . ?
N1 C5 C6 114.6(6) . . ?
N1 C5 C4 122.4(7) . . ?
C4 C5 C6 122.9(6) . . ?
N1 C1 H1 118.9 . . ?
N1 C1 C2 122.2(6) . . ?
C2 C1 H1 118.9 . . ?
C19 C18 H18 120.2 . . ?
C17 C18 C19 119.5(7) . . ?
C17 C18 H18 120.2 . . ?
C11 C14 C28 105.8(5) . . ?
C11 C14 H14 113.3 . . ?
C11 C14 C22 104.9(6) . . ?
C28 C14 H14 113.3 . . ?
C28 C14 C22 105.6(6) . . ?
C22 C14 H14 113.3 . . ?
C7 C12 C13 125.6(6) . . ?
C11 C12 C7 122.1(6) . . ?
C11 C12 C13 112.2(6) . . ?
C5 C4 H4 120.6 . . ?
C3 C4 C5 118.8(7) . . ?
C3 C4 H4 120.6 . . ?
C8 C39 C15 105.1(5) . . ?
C8 C39 H39 113.4 . . ?
C15 C39 H39 113.4 . . ?
C29 C39 C8 105.0(6) . . ?
C29 C39 C15 105.7(6) . . ?
C29 C39 H39 113.4 . . ?
C18 C17 C13 127.1(6) . . ?
C18 C17 C22 120.0(6) . . ?
C22 C17 C13 112.8(6) . . ?
C30 C29 C39 125.4(7) . . ?
C34 C29 C39 114.3(6) . . ?
C34 C29 C30 120.2(7) . . ?
C20 C21 H21 120.7 . . ?
C20 C21 C22 118.6(7) . . ?
C22 C21 H21 120.7 . . ?
C29 C30 H30 120.9 . . ?
C31 C30 C29 118.1(8) . . ?
C31 C30 H30 120.9 . . ?
C9 C40 C16 105.2(6) . . ?
C9 C40 H40 113.3 . . ?
C9 C40 C34 104.1(5) . . ?
C16 C40 H40 113.3 . . ?
C16 C40 C34 107.0(6) . . ?
C34 C40 H40 113.3 . . ?
C29 C34 C40 113.0(7) . . ?
C33 C34 C29 121.2(7) . . ?
C33 C34 C40 125.8(8) . . ?
C17 C22 C14 113.1(5) . . ?
C17 C22 C21 120.1(7) . . ?
C21 C22 C14 126.7(7) . . ?
C15 C38 H38 121.0 . . ?
C15 C38 C37 118.0(8) . . ?
C37 C38 H38 121.0 . . ?
C24 C25 H25 119.8 . . ?
C26 C25 C24 120.4(7) . . ?
C26 C25 H25 119.8 . . ?
C34 C33 H33 120.9 . . ?
C34 C33 C32 118.1(8) . . ?
C32 C33 H33 120.9 . . ?
C28 C27 H27 119.9 . . ?
C28 C27 C26 120.2(9) . . ?
C26 C27 H27 119.9 . . ?
C4 C3 H3 120.4 . . ?
C4 C3 C2 119.3(7) . . ?
C2 C3 H3 120.4 . . ?
C25 C26 C27 119.9(8) . . ?
C25 C26 H26 120.1 . . ?
C27 C26 H26 120.1 . . ?
C1 C2 H2 120.4 . . ?
C3 C2 C1 119.2(8) . . ?
C3 C2 H2 120.4 . . ?
C30 C31 H31 119.2 . . ?
C32 C31 C30 121.6(7) . . ?
C32 C31 H31 119.2 . . ?
C35 C36 H36 119.7 . . ?
C35 C36 C37 120.7(7) . . ?
C37 C36 H36 119.7 . . ?
C33 C32 H32 119.6 . . ?
C31 C32 C33 120.8(8) . . ?
C31 C32 H32 119.6 . . ?
O00A C01G H01A 109.5 . . ?
O00A C01G H01B 109.5 . . ?
O00A C01G H01C 109.5 . . ?
H01A C01G H01B 109.5 . . ?
H01A C01G H01C 109.5 . . ?
H01B C01G H01C 109.5 . . ?
C38 C37 H37 119.5 . . ?
C36 C37 C38 121.0(9) . . ?
C36 C37 H37 119.5 . . ?

_platon_squeeze_details          ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.011 0.000 0.500 786 249 ' '
2 0.063 0.500 1.000 786 250 ' '

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_Ni3
_database_code_depnum_ccdc_archive 'CCDC 1947423'
loop_
_audit_author_name
_audit_author_address
cqwang
;Changchun Institute of Applied Chemistry Chinese Academy of Sciences
China
;
_audit_update_record             
;
2020-02-11 deposited with the CCDC.	2020-03-17 downloaded from the CCDC.
;
_audit_creation_date             2020-02-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5335)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H34 Br2 N2 Ni O'
_chemical_formula_sum            'C40 H34 Br2 N2 Ni O'
_chemical_formula_weight         777.22
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
O O 0.0106 0.0060 '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                   10.7994(7)
_cell_length_b                   20.1287(14)
_cell_length_c                   16.4169(11)
_cell_angle_alpha                90
_cell_angle_beta                 105.2580(10)
_cell_angle_gamma                90
_cell_volume                     3442.9(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9812
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.399
_cell_measurement_theta_min      2.397
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.919
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.3010
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/3 (Bruker,2014/3) was used for absorption correction.
wR2(int) was 0.1226 before and 0.0608 after correction.
The Ratio of minimum to maximum transmission is 0.4037.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.499
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1576
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.22
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0527
_diffrn_reflns_av_unetI/netI     0.0337
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            56091
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.513
_diffrn_reflns_theta_min         2.398
_diffrn_ambient_temperature      173.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'bruker apex ccd'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6291
_reflns_number_total             7885
_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       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.554
_refine_diff_density_min         -0.881
_refine_diff_density_rms         0.072
_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     417
_refine_ls_number_reflns         7885
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0504
_refine_ls_R_factor_gt           0.0330
_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)+(0.0313P)²+2.8052P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0703
_refine_ls_wR_factor_ref         0.0775
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C12(H12), C41(H41)
2.b Aromatic/amide H refined with riding coordinates:
 C9(H9), C13(H13), C25(H25), C29(H29), C35(H35), C37(H37), C42(H42), C43(H43),
 C45(H45), C46(H46), C50(H50), C53(H53), C55(H55), C56(H56), C59(H59), C63(H63),
  C65(H65), C68(H68), C69(H69), C70(H70), C72(H72), C73(H73), C81(H81),
 C83(H83), C85(H85), C86(H86)
2.c Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C75(H75A,H75B,H75C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
Br2 Br 0.52031(2) 0.29248(2) 0.46208(2) 0.03361(8) Uani 1 1 d . . . . .
Br1 Br 0.31400(2) 0.12841(2) 0.47913(2) 0.03471(8) Uani 1 1 d . . . . .
Ni1 Ni 0.36795(3) 0.23751(2) 0.51724(2) 0.02187(8) Uani 1 1 d . . . . .
N2 N 0.43884(17) 0.26462(10) 0.63577(11) 0.0210(4) Uani 1 1 d . . . . .
N1 N 0.22877(16) 0.30101(9) 0.52659(11) 0.0145(4) Uani 1 1 d . . . . .
O1 O -0.20286(15) 0.34786(8) 0.25960(10) 0.0256(4) Uani 1 1 d . . . . .
C9 C -0.1270(2) 0.30055(11) 0.58724(14) 0.0206(5) Uani 1 1 d . . . . .
H9 H -0.177508 0.314402 0.533409 0.025 Uiso 1 1 calc R . . . .
C12 C -0.0017(2) 0.22301(10) 0.51501(13) 0.0169(4) Uani 1 1 d . . . . .
H12 H 0.086204 0.203292 0.534096 0.020 Uiso 1 1 calc R . . . .
C13 C 0.0170(2) 0.37519(11) 0.33179(13) 0.0172(4) Uani 1 1 d . . . . .
H13 H 0.020288 0.408598 0.291537 0.021 Uiso 1 1 calc R . . . .
C14 C 0.12381(19) 0.36319(10) 0.39892(13) 0.0148(4) Uani 1 1 d . . . . .
C15 C 0.2595(2) 0.42823(11) 0.32228(14) 0.0197(4) Uani 1 1 d . . . . .
C16 C 0.1642(2) 0.38181(11) 0.62224(14) 0.0208(5) Uani 1 1 d . . . . .
H16A H 0.209532 0.424389 0.633344 0.031 Uiso 1 1 calc GR . . . .
H16B H 0.140854 0.367115 0.673141 0.031 Uiso 1 1 calc GR . . . .
H16C H 0.086318 0.387134 0.575938 0.031 Uiso 1 1 calc GR . . . .
C17 C 0.2495(2) 0.33118(11) 0.59830(13) 0.0169(4) Uani 1 1 d . . . . .
C18 C 0.11615(19) 0.31462(10) 0.45826(13) 0.0145(4) Uani 1 1 d . . . . .
C21 C 0.2642(2) 0.45708(11) 0.47433(13) 0.0176(4) Uani 1 1 d . . . . .
C25 C 0.1652(2) 0.50039(11) 0.47813(14) 0.0211(5) Uani 1 1 d . . . . .
H25 H 0.083656 0.496126 0.438612 0.025 Uiso 1 1 calc R . . . .
C29 C -0.09964(19) 0.28897(10) 0.38090(13) 0.0170(4) Uani 1 1 d . . . . .
H29 H -0.175950 0.263569 0.373453 0.020 Uiso 1 1 calc R . . . .
C31 C -0.0297(2) 0.25411(11) 0.59281(13) 0.0171(4) Uani 1 1 d . . . . .
C33 C -0.0932(2) 0.16542(11) 0.48088(14) 0.0183(4) Uani 1 1 d . . . . .
C34 C -0.0938(2) 0.33858(11) 0.32358(13) 0.0181(4) Uani 1 1 d . . . . .
C35 C 0.3818(2) 0.46339(12) 0.53391(14) 0.0239(5) Uani 1 1 d . . . . .
H35 H 0.449815 0.433841 0.532599 0.029 Uiso 1 1 calc R . . . .
C37 C 0.0439(2) 0.23551(13) 0.67254(15) 0.0263(5) Uani 1 1 d . . . . .
H37 H 0.110881 0.203981 0.677426 0.032 Uiso 1 1 calc R . . . .
C38 C 0.3721(2) 0.31358(11) 0.66052(13) 0.0187(4) Uani 1 1 d . . . . .
C41 C 0.24703(19) 0.40317(11) 0.40740(13) 0.0166(4) Uani 1 1 d . . . . .
H41 H 0.319415 0.371247 0.428207 0.020 Uiso 1 1 calc R . . . .
C42 C -0.0437(2) 0.10550(12) 0.46145(15) 0.0260(5) Uani 1 1 d . . . . .
H42 H 0.046151 0.100945 0.469009 0.031 Uiso 1 1 calc R . . . .
C43 C 0.4195(2) 0.34668(13) 0.73621(14) 0.0278(5) Uani 1 1 d . . . . .
H43 H 0.371113 0.380910 0.753188 0.033 Uiso 1 1 calc R . . . .
C45 C 0.3031(3) 0.55589(13) 0.59755(16) 0.0321(6) Uani 1 1 d . . . . .
H45 H 0.316687 0.589995 0.638965 0.039 Uiso 1 1 calc R . . . .
C46 C 0.4006(2) 0.51254(14) 0.59535(16) 0.0324(6) Uani 1 1 d . . . . .
H46 H 0.481188 0.516231 0.636009 0.039 Uiso 1 1 calc R . . . .
C50 C -0.3046(2) 0.11666(13) 0.43976(17) 0.0316(6) Uani 1 1 d . . . . .
H50 H -0.394541 0.120911 0.432243 0.038 Uiso 1 1 calc R . . . .
C53 C -0.2550(3) 0.05778(13) 0.42011(18) 0.0362(6) Uani 1 1 d . . . . .
H53 H -0.310088 0.021339 0.399184 0.043 Uiso 1 1 calc R . . . .
C55 C -0.2246(2) 0.16992(12) 0.47047(16) 0.0256(5) Uani 1 1 d . . . . .
H55 H -0.260219 0.210088 0.484589 0.031 Uiso 1 1 calc R . . . .
C56 C 0.5534(2) 0.24713(13) 0.68549(15) 0.0286(5) Uani 1 1 d . . . . .
H56 H 0.599472 0.212024 0.668165 0.034 Uiso 1 1 calc R . . . .
C57 C 0.00463(19) 0.27590(10) 0.44913(13) 0.0150(4) Uani 1 1 d . . . . .
C59 C 0.6066(2) 0.27876(14) 0.76144(15) 0.0308(6) Uani 1 1 d . . . . .
H59 H 0.688513 0.265930 0.795513 0.037 Uiso 1 1 calc R . . . .
C63 C 0.1849(2) 0.54965(12) 0.53920(16) 0.0274(5) Uani 1 1 d . . . . .
H63 H 0.117143 0.579233 0.541045 0.033 Uiso 1 1 calc R . . . .
C65 C 0.0208(3) 0.26226(14) 0.74469(16) 0.0355(6) Uani 1 1 d . . . . .
H65 H 0.072087 0.249208 0.798669 0.043 Uiso 1 1 calc R . . . .
C68 C -0.1507(2) 0.32677(13) 0.65990(16) 0.0299(6) Uani 1 1 d . . . . .
H68 H -0.218233 0.357880 0.655547 0.036 Uiso 1 1 calc R . . . .
C69 C 0.3098(2) 0.38621(13) 0.27248(15) 0.0276(5) Uani 1 1 d . . . . .
H69 H 0.338022 0.343147 0.292837 0.033 Uiso 1 1 calc R . . . .
C70 C -0.1246(3) 0.05210(13) 0.43103(18) 0.0358(6) Uani 1 1 d . . . . .
H70 H -0.089538 0.011483 0.417730 0.043 Uiso 1 1 calc R . . . .
C72 C 0.2217(3) 0.49101(13) 0.29160(16) 0.0319(6) Uani 1 1 d . . . . .
H72 H 0.188206 0.521030 0.325070 0.038 Uiso 1 1 calc R . . . .
C73 C -0.0765(3) 0.30787(14) 0.73842(17) 0.0364(6) Uani 1 1 d . . . . .
H73 H -0.092516 0.326216 0.787994 0.044 Uiso 1 1 calc R . . . .
C75 C -0.2055(3) 0.40416(14) 0.20620(17) 0.0372(7) Uani 1 1 d . . . . .
H75A H -0.290905 0.408150 0.166834 0.056 Uiso 1 1 calc GR . . . .
H75B H -0.141216 0.398543 0.174329 0.056 Uiso 1 1 calc GR . . . .
H75C H -0.186340 0.444422 0.240801 0.056 Uiso 1 1 calc GR . . . .
C81 C 0.2318(3) 0.51096(15) 0.21262(18) 0.0448(7) Uani 1 1 d . . . . .
H81 H 0.204804 0.554212 0.192396 0.054 Uiso 1 1 calc R . . . .
C83 C 0.5394(2) 0.32884(14) 0.78683(15) 0.0328(6) Uani 1 1 d . . . . .
H83 H 0.574533 0.351216 0.838716 0.039 Uiso 1 1 calc R . . . .
C85 C 0.3197(3) 0.40558(15) 0.19368(17) 0.0410(7) Uani 1 1 d . . . . .
H85 H 0.353390 0.375704 0.160127 0.049 Uiso 1 1 calc R . . . .
C86 C 0.2808(3) 0.46834(16) 0.16373(18) 0.0459(7) Uani 1 1 d . . . . .
H86 H 0.287881 0.481922 0.109713 0.055 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br2 Ni1 2.3528(4) . ?
Br1 Ni1 2.3156(4) . ?
Ni1 N2 1.9714(19) . ?
Ni1 N1 2.0094(17) . ?
N2 C38 1.345(3) . ?
N2 C56 1.338(3) . ?
N1 C17 1.291(3) . ?
N1 C18 1.447(2) . ?
O1 C34 1.369(2) . ?
O1 C75 1.428(3) . ?
C9 H9 0.9500 . ?
C9 C31 1.391(3) . ?
C9 C68 1.388(3) . ?
C12 H12 1.0000 . ?
C12 C31 1.523(3) . ?
C12 C33 1.531(3) . ?
C12 C57 1.532(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.391(3) . ?
C13 C34 1.382(3) . ?
C14 C18 1.398(3) . ?
C14 C41 1.530(3) . ?
C15 C41 1.524(3) . ?
C15 C69 1.383(3) . ?
C15 C72 1.382(3) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C16 C17 1.494(3) . ?
C17 C38 1.487(3) . ?
C18 C57 1.409(3) . ?
C21 C25 1.393(3) . ?
C21 C35 1.390(3) . ?
C21 C41 1.521(3) . ?
C25 H25 0.9500 . ?
C25 C63 1.386(3) . ?
C29 H29 0.9500 . ?
C29 C34 1.385(3) . ?
C29 C57 1.389(3) . ?
C31 C37 1.392(3) . ?
C33 C42 1.390(3) . ?
C33 C55 1.386(3) . ?
C35 H35 0.9500 . ?
C35 C46 1.389(3) . ?
C37 H37 0.9500 . ?
C37 C65 1.382(4) . ?
C38 C43 1.384(3) . ?
C41 H41 1.0000 . ?
C42 H42 0.9500 . ?
C42 C70 1.392(3) . ?
C43 H43 0.9500 . ?
C43 C83 1.389(3) . ?
C45 H45 0.9500 . ?
C45 C46 1.376(4) . ?
C45 C63 1.385(4) . ?
C46 H46 0.9500 . ?
C50 H50 0.9500 . ?
C50 C53 1.374(4) . ?
C50 C55 1.386(3) . ?
C53 H53 0.9500 . ?
C53 C70 1.377(4) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
C56 C59 1.383(4) . ?
C59 H59 0.9500 . ?
C59 C83 1.369(4) . ?
C63 H63 0.9500 . ?
C65 H65 0.9500 . ?
C65 C73 1.379(4) . ?
C68 H68 0.9500 . ?
C68 C73 1.380(4) . ?
C69 H69 0.9500 . ?
C69 C85 1.382(4) . ?
C70 H70 0.9500 . ?
C72 H72 0.9500 . ?
C72 C81 1.389(4) . ?
C73 H73 0.9500 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C81 H81 0.9500 . ?
C81 C86 1.372(4) . ?
C83 H83 0.9500 . ?
C85 H85 0.9500 . ?
C85 C86 1.380(4) . ?
C86 H86 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Br1 Ni1 Br2 119.590(16) . . ?
N2 Ni1 Br2 96.92(6) . . ?
N2 Ni1 Br1 122.27(6) . . ?
N2 Ni1 N1 81.52(7) . . ?
N1 Ni1 Br2 110.07(5) . . ?
N1 Ni1 Br1 118.93(5) . . ?
C38 N2 Ni1 113.66(14) . . ?
C56 N2 Ni1 125.88(17) . . ?
C56 N2 C38 119.4(2) . . ?
C17 N1 Ni1 114.55(14) . . ?
C17 N1 C18 121.76(18) . . ?
C18 N1 Ni1 123.65(13) . . ?
C34 O1 C75 116.97(18) . . ?
C31 C9 H9 119.8 . . ?
C68 C9 H9 119.8 . . ?
C68 C9 C31 120.4(2) . . ?
C31 C12 H12 106.4 . . ?
C31 C12 C33 111.50(18) . . ?
C31 C12 C57 111.23(17) . . ?
C33 C12 H12 106.4 . . ?
C33 C12 C57 114.35(17) . . ?
C57 C12 H12 106.4 . . ?
C14 C13 H13 120.0 . . ?
C34 C13 H13 120.0 . . ?
C34 C13 C14 120.1(2) . . ?
C13 C14 C18 119.01(19) . . ?
C13 C14 C41 120.05(19) . . ?
C18 C14 C41 120.93(18) . . ?
C69 C15 C41 118.9(2) . . ?
C72 C15 C41 123.2(2) . . ?
C72 C15 C69 117.9(2) . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C17 C16 H16A 109.5 . . ?
C17 C16 H16B 109.5 . . ?
C17 C16 H16C 109.5 . . ?
N1 C17 C16 126.17(19) . . ?
N1 C17 C38 115.06(19) . . ?
C38 C17 C16 118.76(19) . . ?
C14 C18 N1 118.73(18) . . ?
C14 C18 C57 121.22(18) . . ?
C57 C18 N1 119.88(18) . . ?
C25 C21 C41 122.00(19) . . ?
C35 C21 C25 118.8(2) . . ?
C35 C21 C41 119.24(19) . . ?
C21 C25 H25 119.8 . . ?
C63 C25 C21 120.4(2) . . ?
C63 C25 H25 119.8 . . ?
C34 C29 H29 119.6 . . ?
C34 C29 C57 120.83(19) . . ?
C57 C29 H29 119.6 . . ?
C9 C31 C12 122.31(19) . . ?
C9 C31 C37 118.5(2) . . ?
C37 C31 C12 119.2(2) . . ?
C42 C33 C12 119.4(2) . . ?
C55 C33 C12 122.5(2) . . ?
C55 C33 C42 118.1(2) . . ?
O1 C34 C13 123.4(2) . . ?
O1 C34 C29 115.84(19) . . ?
C13 C34 C29 120.76(19) . . ?
C21 C35 H35 119.7 . . ?
C46 C35 C21 120.5(2) . . ?
C46 C35 H35 119.7 . . ?
C31 C37 H37 119.5 . . ?
C65 C37 C31 120.9(2) . . ?
C65 C37 H37 119.5 . . ?
N2 C38 C17 114.71(19) . . ?
N2 C38 C43 121.5(2) . . ?
C43 C38 C17 123.7(2) . . ?
C14 C41 H41 106.0 . . ?
C15 C41 C14 112.03(17) . . ?
C15 C41 H41 106.0 . . ?
C21 C41 C14 112.24(17) . . ?
C21 C41 C15 113.75(18) . . ?
C21 C41 H41 106.0 . . ?
C33 C42 H42 119.7 . . ?
C33 C42 C70 120.7(2) . . ?
C70 C42 H42 119.7 . . ?
C38 C43 H43 120.7 . . ?
C38 C43 C83 118.6(2) . . ?
C83 C43 H43 120.7 . . ?
C46 C45 H45 120.1 . . ?
C46 C45 C63 119.8(2) . . ?
C63 C45 H45 120.1 . . ?
C35 C46 H46 119.9 . . ?
C45 C46 C35 120.3(2) . . ?
C45 C46 H46 119.9 . . ?
C53 C50 H50 119.7 . . ?
C53 C50 C55 120.5(2) . . ?
C55 C50 H50 119.7 . . ?
C50 C53 H53 120.3 . . ?
C50 C53 C70 119.3(2) . . ?
C70 C53 H53 120.3 . . ?
C33 C55 H55 119.5 . . ?
C50 C55 C33 120.9(2) . . ?
C50 C55 H55 119.5 . . ?
N2 C56 H56 119.1 . . ?
N2 C56 C59 121.8(2) . . ?
C59 C56 H56 119.1 . . ?
C18 C57 C12 120.33(18) . . ?
C29 C57 C12 121.60(18) . . ?
C29 C57 C18 118.03(19) . . ?
C56 C59 H59 120.5 . . ?
C83 C59 C56 119.1(2) . . ?
C83 C59 H59 120.5 . . ?
C25 C63 H63 119.9 . . ?
C45 C63 C25 120.2(2) . . ?
C45 C63 H63 119.9 . . ?
C37 C65 H65 120.0 . . ?
C73 C65 C37 120.1(2) . . ?
C73 C65 H65 120.0 . . ?
C9 C68 H68 119.8 . . ?
C73 C68 C9 120.3(2) . . ?
C73 C68 H68 119.8 . . ?
C15 C69 H69 119.3 . . ?
C85 C69 C15 121.3(2) . . ?
C85 C69 H69 119.3 . . ?
C42 C70 H70 119.8 . . ?
C53 C70 C42 120.4(2) . . ?
C53 C70 H70 119.8 . . ?
C15 C72 H72 119.5 . . ?
C15 C72 C81 121.1(2) . . ?
C81 C72 H72 119.5 . . ?
C65 C73 C68 119.8(2) . . ?
C65 C73 H73 120.1 . . ?
C68 C73 H73 120.1 . . ?
O1 C75 H75A 109.5 . . ?
O1 C75 H75B 109.5 . . ?
O1 C75 H75C 109.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C72 C81 H81 119.9 . . ?
C86 C81 C72 120.2(3) . . ?
C86 C81 H81 119.9 . . ?
C43 C83 H83 120.2 . . ?
C59 C83 C43 119.6(2) . . ?
C59 C83 H83 120.2 . . ?
C69 C85 H85 120.0 . . ?
C86 C85 C69 120.0(3) . . ?
C86 C85 H85 120.0 . . ?
C81 C86 C85 119.5(3) . . ?
C81 C86 H86 120.3 . . ?
C85 C86 H86 120.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ni1 N2 C38 C17 7.9(2) . . . . ?
Ni1 N2 C38 C43 -168.66(18) . . . . ?
Ni1 N2 C56 C59 166.53(18) . . . . ?
Ni1 N1 C17 C16 178.69(17) . . . . ?
Ni1 N1 C17 C38 0.1(2) . . . . ?
Ni1 N1 C18 C14 -85.5(2) . . . . ?
Ni1 N1 C18 C57 90.0(2) . . . . ?
N2 C38 C43 C83 0.6(4) . . . . ?
N2 C56 C59 C83 0.8(4) . . . . ?
N1 C17 C38 N2 -5.3(3) . . . . ?
N1 C17 C38 C43 171.1(2) . . . . ?
N1 C18 C57 C12 4.7(3) . . . . ?
N1 C18 C57 C29 -177.62(18) . . . . ?
C9 C31 C37 C65 0.3(3) . . . . ?
C9 C68 C73 C65 -0.6(4) . . . . ?
C12 C31 C37 C65 -179.6(2) . . . . ?
C12 C33 C42 C70 179.4(2) . . . . ?
C12 C33 C55 C50 -179.7(2) . . . . ?
C13 C14 C18 N1 178.21(18) . . . . ?
C13 C14 C18 C57 2.8(3) . . . . ?
C13 C14 C41 C15 -26.7(3) . . . . ?
C13 C14 C41 C21 102.8(2) . . . . ?
C14 C13 C34 O1 179.5(2) . . . . ?
C14 C13 C34 C29 -1.0(3) . . . . ?
C14 C18 C57 C12 -179.92(19) . . . . ?
C14 C18 C57 C29 -2.3(3) . . . . ?
C15 C69 C85 C86 0.9(4) . . . . ?
C15 C72 C81 C86 -0.4(5) . . . . ?
C16 C17 C38 N2 175.96(19) . . . . ?
C16 C17 C38 C43 -7.6(3) . . . . ?
C17 N1 C18 C14 92.0(2) . . . . ?
C17 N1 C18 C57 -92.6(2) . . . . ?
C17 C38 C43 C83 -175.7(2) . . . . ?
C18 N1 C17 C16 1.0(3) . . . . ?
C18 N1 C17 C38 -177.58(18) . . . . ?
C18 C14 C41 C15 153.74(19) . . . . ?
C18 C14 C41 C21 -76.8(2) . . . . ?
C21 C25 C63 C45 -0.6(4) . . . . ?
C21 C35 C46 C45 -0.4(4) . . . . ?
C25 C21 C35 C46 -0.8(3) . . . . ?
C25 C21 C41 C14 -47.9(3) . . . . ?
C25 C21 C41 C15 80.7(2) . . . . ?
C31 C9 C68 C73 1.1(4) . . . . ?
C31 C12 C33 C42 -132.0(2) . . . . ?
C31 C12 C33 C55 46.2(3) . . . . ?
C31 C12 C57 C18 79.5(2) . . . . ?
C31 C12 C57 C29 -98.0(2) . . . . ?
C31 C37 C65 C73 0.3(4) . . . . ?
C33 C12 C31 C9 -81.6(2) . . . . ?
C33 C12 C31 C37 98.2(2) . . . . ?
C33 C12 C57 C18 -153.08(19) . . . . ?
C33 C12 C57 C29 29.4(3) . . . . ?
C33 C42 C70 C53 -0.3(4) . . . . ?
C34 C13 C14 C18 -1.1(3) . . . . ?
C34 C13 C14 C41 179.26(19) . . . . ?
C34 C29 C57 C12 177.7(2) . . . . ?
C34 C29 C57 C18 0.1(3) . . . . ?
C35 C21 C25 C63 1.3(3) . . . . ?
C35 C21 C41 C14 131.9(2) . . . . ?
C35 C21 C41 C15 -99.6(2) . . . . ?
C37 C65 C73 C68 -0.1(4) . . . . ?
C38 N2 C56 C59 -1.0(3) . . . . ?
C38 C43 C83 C59 -0.8(4) . . . . ?
C41 C14 C18 N1 -2.2(3) . . . . ?
C41 C14 C18 C57 -177.59(18) . . . . ?
C41 C15 C69 C85 178.1(2) . . . . ?
C41 C15 C72 C81 -178.3(2) . . . . ?
C41 C21 C25 C63 -178.9(2) . . . . ?
C41 C21 C35 C46 179.4(2) . . . . ?
C42 C33 C55 C50 -1.4(4) . . . . ?
C46 C45 C63 C25 -0.7(4) . . . . ?
C50 C53 C70 C42 -0.2(4) . . . . ?
C53 C50 C55 C33 1.0(4) . . . . ?
C55 C33 C42 C70 1.1(4) . . . . ?
C55 C50 C53 C70 -0.1(4) . . . . ?
C56 N2 C38 C17 176.9(2) . . . . ?
C56 N2 C38 C43 0.4(3) . . . . ?
C56 C59 C83 C43 0.2(4) . . . . ?
C57 C12 C31 C9 47.3(3) . . . . ?
C57 C12 C31 C37 -132.9(2) . . . . ?
C57 C12 C33 C42 100.7(2) . . . . ?
C57 C12 C33 C55 -81.0(3) . . . . ?
C57 C29 C34 O1 -178.96(19) . . . . ?
C57 C29 C34 C13 1.6(3) . . . . ?
C63 C45 C46 C35 1.2(4) . . . . ?
C68 C9 C31 C12 178.9(2) . . . . ?
C68 C9 C31 C37 -0.9(3) . . . . ?
C69 C15 C41 C14 -83.7(2) . . . . ?
C69 C15 C41 C21 147.7(2) . . . . ?
C69 C15 C72 C81 1.1(4) . . . . ?
C69 C85 C86 C81 -0.3(5) . . . . ?
C72 C15 C41 C14 95.6(3) . . . . ?
C72 C15 C41 C21 -33.0(3) . . . . ?
C72 C15 C69 C85 -1.3(4) . . . . ?
C72 C81 C86 C85 0.0(5) . . . . ?
C75 O1 C34 C13 -8.6(3) . . . . ?
C75 O1 C34 C29 172.0(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
