# Electronic Supplementary Material (ESI) for Green Chemistry.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_Ligand_L
_database_code_depnum_ccdc_archive 'CCDC 2209272'
loop_
_audit_author_name
_audit_author_address
'Jitendra Bera'
;Indian Institute of Technology Kanpur
India
;
_audit_update_record             
;
2022-09-24 deposited with the CCDC.	2023-07-19 downloaded from the CCDC.
;
_audit_creation_date             2022-05-25
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C16 H17 N3 O3 S'
_chemical_formula_sum            'C16 H17 N3 O3 S'
_chemical_formula_weight         331.38
_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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   16.3160(12)
_cell_length_b                   5.3605(4)
_cell_length_c                   17.8044(15)
_cell_angle_alpha                90
_cell_angle_beta                 102.726(3)
_cell_angle_gamma                90
_cell_volume                     1519.0(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4751
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      27.94
_cell_measurement_theta_min      2.91
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.233
_exptl_absorpt_correction_T_max  0.9460
_exptl_absorpt_correction_T_min  0.8753
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.449
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             696
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0739
_diffrn_reflns_av_unetI/netI     0.0510
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            23280
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.304
_diffrn_reflns_theta_min         2.909
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_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                2816
_reflns_number_total             3762
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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         0.306
_refine_diff_density_min         -0.532
_refine_diff_density_rms         0.069
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         3762
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0687
_refine_ls_R_factor_gt           0.0410
_refine_ls_restrained_S_all      1.069
_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)+(0.0325P)²+1.0839P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0868
_refine_ls_wR_factor_ref         0.1020
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C10(H10A,H10B), C8(H8A,H8B), C11(H11A,H11B)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C6(H6), C7(H7), C4(H4), C13(H13), C14(H14), C15(H15), C5(H5), C16(H16)
;
_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
S1 S 0.39259(3) 0.06308(8) 0.37872(3) 0.01298(12) Uani 1 1 d . . . . .
O1 O 0.42235(9) -0.1595(2) 0.34662(8) 0.0195(3) Uani 1 1 d . . . . .
O2 O 0.32751(8) 0.1936(3) 0.32329(8) 0.0197(3) Uani 1 1 d . . . . .
O3 O 0.36795(9) 0.0182(3) 0.45178(8) 0.0196(3) Uani 1 1 d . . . . .
N2 N 0.74720(10) 0.3781(3) 0.51281(9) 0.0126(3) Uani 1 1 d . . . . .
N1 N 0.65787(10) 0.4310(3) 0.40299(9) 0.0134(3) Uani 1 1 d . . . . .
N3 N 0.92188(10) 0.5073(3) 0.57452(10) 0.0166(3) Uani 1 1 d . . . . .
C9 C 0.51370(12) 0.3330(4) 0.33085(11) 0.0145(4) Uani 1 1 d . . . . .
H9A H 0.468279 0.397107 0.290908 0.017 Uiso 1 1 calc R . . . .
H9B H 0.533680 0.180307 0.311722 0.017 Uiso 1 1 calc R . . . .
C3 C 0.76627(12) 0.1988(3) 0.46283(11) 0.0130(4) Uani 1 1 d . . . . .
C12 C 0.86208(12) 0.5553(3) 0.61384(11) 0.0137(4) Uani 1 1 d . . . . .
C2 C 0.70937(11) 0.2322(3) 0.39262(11) 0.0140(4) Uani 1 1 d . . . . .
C10 C 0.47934(12) 0.2717(3) 0.40150(11) 0.0141(4) Uani 1 1 d . . . . .
H10A H 0.461773 0.424480 0.422536 0.017 Uiso 1 1 calc R . . . .
H10B H 0.523450 0.196836 0.440503 0.017 Uiso 1 1 calc R . . . .
C8 C 0.58506(11) 0.5229(4) 0.34576(11) 0.0154(4) Uani 1 1 d . . . . .
H8A H 0.601985 0.558084 0.297921 0.018 Uiso 1 1 calc R . . . .
H8B H 0.565321 0.677341 0.364036 0.018 Uiso 1 1 calc R . . . .
C1 C 0.68220(11) 0.5114(3) 0.47514(11) 0.0136(4) Uani 1 1 d . . . . .
H1 H 0.657319 0.642127 0.496281 0.016 Uiso 1 1 calc R . . . .
C11 C 0.78350(12) 0.3980(4) 0.59555(11) 0.0148(4) Uani 1 1 d . . . . .
H11A H 0.796638 0.231938 0.616414 0.018 Uiso 1 1 calc R . . . .
H11B H 0.742020 0.469777 0.620726 0.018 Uiso 1 1 calc R . . . .
C6 C 0.76733(12) -0.1123(4) 0.34125(12) 0.0177(4) Uani 1 1 d . . . . .
H6 H 0.768426 -0.222816 0.301225 0.021 Uiso 1 1 calc R . . . .
C7 C 0.70944(12) 0.0793(4) 0.32925(11) 0.0156(4) Uani 1 1 d . . . . .
H7 H 0.672796 0.104942 0.281900 0.019 Uiso 1 1 calc R . . . .
C4 C 0.82623(12) 0.0110(3) 0.47371(11) 0.0146(4) Uani 1 1 d . . . . .
H4 H 0.865319 -0.008293 0.519988 0.017 Uiso 1 1 calc R . . . .
C13 C 0.86968(12) 0.7410(4) 0.66925(11) 0.0178(4) Uani 1 1 d . . . . .
H13 H 0.826544 0.770381 0.694654 0.021 Uiso 1 1 calc R . . . .
C14 C 0.94243(13) 0.8815(4) 0.68603(12) 0.0205(4) Uani 1 1 d . . . . .
H14 H 0.949527 1.005047 0.723588 0.025 Uiso 1 1 calc R . . . .
C15 C 1.00443(13) 0.8354(4) 0.64609(12) 0.0208(4) Uani 1 1 d . . . . .
H15 H 1.053968 0.927354 0.656038 0.025 Uiso 1 1 calc R . . . .
C5 C 0.82447(12) -0.1457(4) 0.41173(12) 0.0176(4) Uani 1 1 d . . . . .
H5 H 0.862404 -0.277471 0.417005 0.021 Uiso 1 1 calc R . . . .
C16 C 0.99115(12) 0.6491(4) 0.59093(12) 0.0188(4) Uani 1 1 d . . . . .
H16 H 1.032739 0.620750 0.563650 0.023 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
S1 O1 1.4518(14) . ?
S1 O2 1.4592(14) . ?
S1 O3 1.4637(14) . ?
S1 C10 1.7790(19) . ?
N2 C3 1.391(2) . ?
N2 C1 1.331(2) . ?
N2 C11 1.466(2) . ?
N1 C2 1.394(2) . ?
N1 C8 1.469(2) . ?
N1 C1 1.330(2) . ?
N3 C12 1.345(2) . ?
N3 C16 1.340(3) . ?
C9 C10 1.521(3) . ?
C9 C8 1.525(3) . ?
C3 C2 1.395(3) . ?
C3 C4 1.387(3) . ?
C12 C11 1.509(3) . ?
C12 C13 1.388(3) . ?
C2 C7 1.395(3) . ?
C6 C7 1.380(3) . ?
C6 C5 1.400(3) . ?
C4 C5 1.382(3) . ?
C13 C14 1.382(3) . ?
C14 C15 1.381(3) . ?
C15 C16 1.383(3) . ?

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
O1 S1 O2 112.60(9) . . ?
O1 S1 O3 113.32(8) . . ?
O1 S1 C10 106.73(9) . . ?
O2 S1 O3 112.24(8) . . ?
O2 S1 C10 106.07(9) . . ?
O3 S1 C10 105.15(8) . . ?
C3 N2 C11 126.54(15) . . ?
C1 N2 C3 108.32(16) . . ?
C1 N2 C11 124.63(16) . . ?
C2 N1 C8 125.67(16) . . ?
C1 N1 C2 108.37(16) . . ?
C1 N1 C8 125.80(16) . . ?
C16 N3 C12 116.86(17) . . ?
C10 C9 C8 113.98(15) . . ?
N2 C3 C2 106.62(16) . . ?
C4 C3 N2 131.49(18) . . ?
C4 C3 C2 121.87(17) . . ?
N3 C12 C11 117.39(16) . . ?
N3 C12 C13 123.08(18) . . ?
C13 C12 C11 119.53(17) . . ?
N1 C2 C3 106.32(16) . . ?
N1 C2 C7 131.62(18) . . ?
C7 C2 C3 122.05(18) . . ?
C9 C10 S1 111.52(13) . . ?
N1 C8 C9 111.50(15) . . ?
N1 C1 N2 110.36(16) . . ?
N2 C11 C12 113.17(15) . . ?
C7 C6 C5 122.15(18) . . ?
C6 C7 C2 115.76(18) . . ?
C5 C4 C3 116.08(18) . . ?
C14 C13 C12 118.86(18) . . ?
C15 C14 C13 118.87(19) . . ?
C14 C15 C16 118.48(19) . . ?
C4 C5 C6 122.02(18) . . ?
N3 C16 C15 123.84(18) . . ?

_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_Nickel_1
_database_code_depnum_ccdc_archive 'CCDC 2209273'
loop_
_audit_author_name
_audit_author_address
'Jitendra Bera'
;Indian Institute of Technology Kanpur
India
;
_audit_update_record             
;
2022-09-24 deposited with the CCDC.	2023-07-19 downloaded from the CCDC.
;
_audit_creation_date             2021-06-02
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C16 H16 N3 Ni0.5 O3 S, C H4 O'
_chemical_formula_sum            'C18 H20 N3 Ni O4 S'
_chemical_formula_weight         433.14
_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'
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'
S S 0.1246 0.1234 '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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   10.6620(4)
_cell_length_b                   22.8698(9)
_cell_length_c                   14.5817(5)
_cell_angle_alpha                90
_cell_angle_beta                 95.6180(10)
_cell_angle_gamma                90
_cell_volume                     3538.5(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9883
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      28.30
_cell_measurement_theta_min      2.43
_shelx_estimated_absorpt_T_max   0.961
_shelx_estimated_absorpt_T_min   0.369
_exptl_absorpt_coefficient_mu    1.246
_exptl_absorpt_correction_T_max  0.9460
_exptl_absorpt_correction_T_min  0.8753
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1778 before and 0.0457 after correction.
The Ratio of minimum to maximum transmission is 0.9253.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.626
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1800
_exptl_crystal_size_max          0.999
_exptl_crystal_size_mid          0.048
_exptl_crystal_size_min          0.032
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0320
_diffrn_reflns_av_unetI/netI     0.0215
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            26661
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.313
_diffrn_reflns_theta_min         2.641
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_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                3915
_reflns_number_total             4399
_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 V8.38A (?, 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    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.393
_refine_diff_density_min         -0.411
_refine_diff_density_rms         0.071
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     233
_refine_ls_number_reflns         4399
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0374
_refine_ls_R_factor_gt           0.0318
_refine_ls_restrained_S_all      1.068
_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)+(0.0411P)²+6.8573P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0871
_refine_ls_wR_factor_ref         0.0914
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Secondary CH2 refined with riding coordinates:
 C16(H16A,H16B), C15(H15A,H15B), C14(H14A,H14B), C8(H8A,H8B)
2.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C3(H3), C5(H5), C4(H4), C10(H10), C11(H11), C13(H13), C12(H12)
2.c Idealised Me refined as rotating group:
 C1S(H1SA,H1SB,H1SC)
2.d Idealised tetrahedral OH refined as rotating group:
 O1S(H1S)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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
Ni1 Ni 0.500000 0.14556(2) 0.250000 0.01088(8) Uani 1 2 d S T P . .
S1 S 0.31013(4) 0.35751(2) 0.52275(3) 0.01311(10) Uani 1 1 d . . . . .
O2 O 0.33934(12) 0.30456(5) 0.57635(8) 0.0196(3) Uani 1 1 d . . . . .
O3 O 0.41767(12) 0.39674(6) 0.52141(9) 0.0198(3) Uani 1 1 d . . . . .
O1 O 0.19766(12) 0.38720(6) 0.55036(9) 0.0194(3) Uani 1 1 d . . . . .
O1S O 0.22824(14) 0.49647(6) 0.63821(11) 0.0295(3) Uani 1 1 d . . . . .
H1S H 0.231265 0.466053 0.608744 0.044 Uiso 1 1 calc GR . . . .
N2 N 0.72330(12) 0.20258(6) 0.31401(9) 0.0117(3) Uani 1 1 d . . . . .
N1 N 0.56575(12) 0.25064(6) 0.36134(9) 0.0117(3) Uani 1 1 d . . . . .
N3 N 0.61152(13) 0.08838(6) 0.31313(9) 0.0136(3) Uani 1 1 d . . . . .
C2 C 0.67486(14) 0.28145(7) 0.39265(10) 0.0121(3) Uani 1 1 d . . . . .
C16 C 0.26872(15) 0.33580(7) 0.40552(11) 0.0142(3) Uani 1 1 d . . . . .
H16A H 0.211617 0.302744 0.404772 0.017 Uiso 1 1 calc R . . . .
H16B H 0.224094 0.367707 0.372902 0.017 Uiso 1 1 calc R . . . .
C6 C 0.89980(15) 0.27047(7) 0.37906(11) 0.0156(3) Uani 1 1 d . . . . .
H6 H 0.967260 0.249998 0.358852 0.019 Uiso 1 1 calc R . . . .
C3 C 0.69187(15) 0.33286(7) 0.44342(11) 0.0145(3) Uani 1 1 d . . . . .
H3 H 0.624685 0.352667 0.465298 0.017 Uiso 1 1 calc R . . . .
C15 C 0.38167(15) 0.31896(7) 0.35426(11) 0.0145(3) Uani 1 1 d . . . . .
H15A H 0.354494 0.313961 0.289291 0.017 Uiso 1 1 calc R . . . .
H15B H 0.443596 0.350146 0.360224 0.017 Uiso 1 1 calc R . . . .
C14 C 0.44170(14) 0.26242(7) 0.39265(11) 0.0129(3) Uani 1 1 d . . . . .
H14A H 0.450185 0.264425 0.459414 0.016 Uiso 1 1 calc R . . . .
H14B H 0.385904 0.230055 0.374520 0.016 Uiso 1 1 calc R . . . .
C5 C 0.91660(16) 0.32226(8) 0.42833(12) 0.0179(3) Uani 1 1 d . . . . .
H5 H 0.997628 0.337123 0.441031 0.021 Uiso 1 1 calc R . . . .
C7 C 0.77592(15) 0.25091(7) 0.36163(10) 0.0123(3) Uani 1 1 d . . . . .
C4 C 0.81502(16) 0.35283(7) 0.45950(12) 0.0166(3) Uani 1 1 d . . . . .
H4 H 0.830581 0.387518 0.491913 0.020 Uiso 1 1 calc R . . . .
C1 C 0.59648(15) 0.20320(7) 0.31321(11) 0.0124(3) Uani 1 1 d . . . . .
C10 C 0.81839(16) 0.05682(7) 0.37022(11) 0.0162(3) Uani 1 1 d . . . . .
H10 H 0.904992 0.063068 0.375942 0.019 Uiso 1 1 calc R . . . .
C11 C 0.76841(17) 0.00754(8) 0.40889(12) 0.0194(3) Uani 1 1 d . . . . .
H11 H 0.821113 -0.019809 0.440169 0.023 Uiso 1 1 calc R . . . .
C9 C 0.73795(15) 0.09652(7) 0.32310(11) 0.0135(3) Uani 1 1 d . . . . .
C13 C 0.56354(16) 0.04068(7) 0.35207(12) 0.0167(3) Uani 1 1 d . . . . .
H13 H 0.476680 0.035262 0.346250 0.020 Uiso 1 1 calc R . . . .
C8 C 0.78885(15) 0.15118(7) 0.28221(11) 0.0143(3) Uani 1 1 d . . . . .
H8A H 0.878471 0.154465 0.300667 0.017 Uiso 1 1 calc R . . . .
H8B H 0.776806 0.149040 0.215490 0.017 Uiso 1 1 calc R . . . .
C12 C 0.63926(18) -0.00023(8) 0.40019(12) 0.0197(3) Uani 1 1 d . . . . .
H12 H 0.603773 -0.032591 0.426380 0.024 Uiso 1 1 calc R . . . .
C1S C 0.3509(2) 0.51886(9) 0.65816(15) 0.0295(4) Uani 1 1 d . . . . .
H1SA H 0.384546 0.529597 0.601810 0.044 Uiso 1 1 calc GR . . . .
H1SB H 0.403666 0.489574 0.689345 0.044 Uiso 1 1 calc GR . . . .
H1SC H 0.348184 0.552677 0.696920 0.044 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 N3 1.9382(14) . ?
Ni1 N3 1.9382(14) 2_655 ?
Ni1 C1 1.8600(16) . ?
Ni1 C1 1.8600(16) 2_655 ?
S1 O2 1.4583(12) . ?
S1 O3 1.4576(13) . ?
S1 O1 1.4682(12) . ?
S1 C16 1.7933(16) . ?
O1S H1S 0.8200 . ?
O1S C1S 1.408(2) . ?
N2 C7 1.394(2) . ?
N2 C1 1.351(2) . ?
N2 C8 1.466(2) . ?
N1 C2 1.3978(19) . ?
N1 C14 1.466(2) . ?
N1 C1 1.350(2) . ?
N3 C9 1.354(2) . ?
N3 C13 1.353(2) . ?
C2 C3 1.392(2) . ?
C2 C7 1.396(2) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 C15 1.528(2) . ?
C6 H6 0.9300 . ?
C6 C5 1.388(2) . ?
C6 C7 1.394(2) . ?
C3 H3 0.9300 . ?
C3 C4 1.388(2) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C14 1.525(2) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C5 H5 0.9300 . ?
C5 C4 1.402(2) . ?
C4 H4 0.9300 . ?
C10 H10 0.9300 . ?
C10 C11 1.389(2) . ?
C10 C9 1.385(2) . ?
C11 H11 0.9300 . ?
C11 C12 1.382(3) . ?
C9 C8 1.508(2) . ?
C13 H13 0.9300 . ?
C13 C12 1.382(2) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C12 H12 0.9300 . ?
C1S H1SA 0.9600 . ?
C1S H1SB 0.9600 . ?
C1S H1SC 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 Ni1 N3 95.14(8) . 2_655 ?
C1 Ni1 N3 175.76(6) . 2_655 ?
C1 Ni1 N3 87.65(6) . . ?
C1 Ni1 N3 175.76(6) 2_655 . ?
C1 Ni1 N3 87.65(6) 2_655 2_655 ?
C1 Ni1 C1 89.74(10) . 2_655 ?
O2 S1 O1 111.99(8) . . ?
O2 S1 C16 107.50(8) . . ?
O3 S1 O2 113.03(8) . . ?
O3 S1 O1 112.57(8) . . ?
O3 S1 C16 106.16(8) . . ?
O1 S1 C16 104.95(7) . . ?
C1S O1S H1S 109.5 . . ?
C7 N2 C8 127.77(13) . . ?
C1 N2 C7 110.47(13) . . ?
C1 N2 C8 120.89(13) . . ?
C2 N1 C14 123.58(13) . . ?
C1 N1 C2 109.78(13) . . ?
C1 N1 C14 125.59(13) . . ?
C9 N3 Ni1 121.07(11) . . ?
C13 N3 Ni1 120.24(11) . . ?
C13 N3 C9 118.61(14) . . ?
C3 C2 N1 131.33(15) . . ?
C3 C2 C7 122.03(14) . . ?
C7 C2 N1 106.63(13) . . ?
S1 C16 H16A 108.8 . . ?
S1 C16 H16B 108.8 . . ?
H16A C16 H16B 107.7 . . ?
C15 C16 S1 113.82(11) . . ?
C15 C16 H16A 108.8 . . ?
C15 C16 H16B 108.8 . . ?
C5 C6 H6 121.9 . . ?
C5 C6 C7 116.12(15) . . ?
C7 C6 H6 121.9 . . ?
C2 C3 H3 122.0 . . ?
C4 C3 C2 116.08(15) . . ?
C4 C3 H3 122.0 . . ?
C16 C15 H15A 109.5 . . ?
C16 C15 H15B 109.5 . . ?
H15A C15 H15B 108.0 . . ?
C14 C15 C16 110.91(13) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
N1 C14 C15 113.62(13) . . ?
N1 C14 H14A 108.8 . . ?
N1 C14 H14B 108.8 . . ?
C15 C14 H14A 108.8 . . ?
C15 C14 H14B 108.8 . . ?
H14A C14 H14B 107.7 . . ?
C6 C5 H5 119.0 . . ?
C6 C5 C4 121.93(15) . . ?
C4 C5 H5 119.0 . . ?
N2 C7 C2 105.80(13) . . ?
N2 C7 C6 132.33(15) . . ?
C6 C7 C2 121.87(15) . . ?
C3 C4 C5 121.95(15) . . ?
C3 C4 H4 119.0 . . ?
C5 C4 H4 119.0 . . ?
N2 C1 Ni1 120.08(12) . . ?
N1 C1 Ni1 132.59(12) . . ?
N1 C1 N2 107.31(13) . . ?
C11 C10 H10 120.3 . . ?
C9 C10 H10 120.3 . . ?
C9 C10 C11 119.33(16) . . ?
C10 C11 H11 120.5 . . ?
C12 C11 C10 119.04(16) . . ?
C12 C11 H11 120.5 . . ?
N3 C9 C10 121.65(15) . . ?
N3 C9 C8 117.66(14) . . ?
C10 C9 C8 120.68(15) . . ?
N3 C13 H13 118.9 . . ?
N3 C13 C12 122.21(16) . . ?
C12 C13 H13 118.9 . . ?
N2 C8 C9 109.78(13) . . ?
N2 C8 H8A 109.7 . . ?
N2 C8 H8B 109.7 . . ?
C9 C8 H8A 109.7 . . ?
C9 C8 H8B 109.7 . . ?
H8A C8 H8B 108.2 . . ?
C11 C12 H12 120.4 . . ?
C13 C12 C11 119.14(16) . . ?
C13 C12 H12 120.4 . . ?
O1S C1S H1SA 109.5 . . ?
O1S C1S H1SB 109.5 . . ?
O1S C1S H1SC 109.5 . . ?
H1SA C1S H1SB 109.5 . . ?
H1SA C1S H1SC 109.5 . . ?
H1SB C1S H1SC 109.5 . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.399 0.250 42.5 16.1 ?
2 0.000 0.601 0.750 42.5 15.6 ?
3 0.500 0.101 0.750 42.5 15.6 ?
4 0.500 0.899 0.250 42.5 16.1 ?

_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_Nickel_2
_database_code_depnum_ccdc_archive 'CCDC 2209274'
loop_
_audit_author_name
_audit_author_address
'Jitendra Bera'
;Indian Institute of Technology Kanpur
India
;
_audit_update_record             
;
2022-09-24 deposited with the CCDC.	2023-07-19 downloaded from the CCDC.
;
_audit_creation_date             2022-02-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Br, C20 H18 N3 Ni, C H2 Cl2'
_chemical_formula_sum            'C21 H20 Br Cl2 N3 Ni'
_chemical_formula_weight         523.92
_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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.0731(2)
_cell_length_b                   20.1087(5)
_cell_length_c                   10.8313(3)
_cell_angle_alpha                90
_cell_angle_beta                 105.3900(10)
_cell_angle_gamma                90
_cell_volume                     2115.28(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9954
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      28.29
_cell_measurement_theta_min      2.92
_shelx_estimated_absorpt_T_max   0.656
_shelx_estimated_absorpt_T_min   0.565
_exptl_absorpt_coefficient_mu    3.071
_exptl_absorpt_correction_T_max  0.636
_exptl_absorpt_correction_T_min  0.545
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.645
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1056
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0541
_diffrn_reflns_av_unetI/netI     0.0358
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            33907
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.314
_diffrn_reflns_theta_min         2.657
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_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                4112
_reflns_number_total             5250
_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       'APEX2 v2010.7-0 (Bruker AXS)'
_computing_data_collection       'Bruker Instrument Service v2010.7.0.0'
_computing_data_reduction        'SAINT V7.68A (Bruker AXS, 2009)'
_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    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         0.512
_refine_diff_density_min         -0.945
_refine_diff_density_rms         0.085
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     426
_refine_ls_number_reflns         5250
_refine_ls_number_restraints     682
_refine_ls_R_factor_all          0.0558
_refine_ls_R_factor_gt           0.0360
_refine_ls_restrained_S_all      0.991
_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)+(0.0227P)²+3.6219P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0719
_refine_ls_wR_factor_ref         0.0832
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 C2-C3 \\sim C2-C3A
 with sigma of 0.02
 C3-C4 \\sim C3A-C4A
 with sigma of 0.02
 C4-C5 \\sim C4A-C5A
 with sigma of 0.02
 C5-C7 \\sim C5A-C7
 with sigma of 0.04
 C2-C4 \\sim C2-C4A
 with sigma of 0.04
 C3-C5 \\sim C3A-C5A
 with sigma of 0.04
 C14-C17 \\sim C15A-C13A
 with sigma of 0.04
 C16-C15 \\sim C17A-C16A
 with sigma of 0.02
 C15-C17 \\sim C16A-C13A
 with sigma of 0.04
 C15-C14 \\sim C16A-C15A
 with sigma of 0.02
 C16-C13 \\sim C17A-C14A
 with sigma of 0.04
 C16-C17 \\sim C17A-C13A
 with sigma of 0.02
 C15-C13 \\sim C16A-C14A
 with sigma of 0.04
 C13-C17 \\sim C14A-C13A
 with sigma of 0.02
 Ni1-C16 \\sim Ni1-C17A
 with sigma of 0.04
 Ni1-C15 \\sim Ni1-C16A
 with sigma of 0.04
 Ni1-C14 \\sim Ni1-C15A
 with sigma of 0.04
 Ni1-C13 \\sim Ni1-C14A
 with sigma of 0.04
 Ni1-C17 \\sim Ni1-C13A
 with sigma of 0.04
 C14-C13 \\sim C15A-C14A
 with sigma of 0.02
 C16-C14 \\sim C17A-C15A
 with sigma of 0.04
 C11-C12A \\sim C11A-C12
 with sigma of 0.02
 C10-C12A \\sim C10-C12
 with sigma of 0.04
 C10-C11 \\sim C10-C11A
 with sigma of 0.02
 N3-C11 \\sim N3-C11A
 with sigma of 0.04
 N3-C12A \\sim N3-C12
 with sigma of 0.02
3. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08
5. Others
 Sof(C3)=Sof(H3)=Sof(C4)=Sof(H4)=Sof(C5)=Sof(H5)=Sof(C6)=Sof(H6)=1-FVAR(1)
 Sof(C3A)=Sof(H3A)=Sof(C4A)=Sof(H4A)=Sof(C5A)=Sof(H5A)=Sof(C6A)=Sof(H6A)=FVAR(1)
 Sof(C13A)=Sof(H13A)=Sof(C14A)=Sof(H14A)=Sof(C15A)=Sof(H15A)=Sof(C16A)=
 Sof(H16A)=Sof(C17A)=Sof(H17A)=1-FVAR(2)
 Sof(C13)=Sof(H13)=Sof(C14)=Sof(H14)=Sof(C15)=Sof(H15)=Sof(C16)=Sof(H16)=
 Sof(C17)=Sof(H17)=FVAR(2)
 Sof(C11A)=Sof(H11A)=Sof(C12A)=Sof(H12A)=1-FVAR(3)
 Sof(C11)=Sof(H11)=Sof(C12)=Sof(H12)=FVAR(3)
 Sof(Cl1A)=Sof(Cl2A)=Sof(C21A)=Sof(H21C)=Sof(H21D)=1-FVAR(4)
 Sof(Cl1)=Sof(Cl2)=Sof(C21)=Sof(H21A)=Sof(H21B)=FVAR(4)
 Sof(C19)=Sof(H19)=Sof(C20)=Sof(H20A)=Sof(H20B)=1-FVAR(5)
 Sof(C19A)=Sof(H19A)=Sof(C20A)=Sof(H20C)=Sof(H20D)=FVAR(5)
6.a Secondary CH2 refined with riding coordinates:
 C18(H18A,H18B), C21(H21A,H21B), C21A(H21C,H21D)
6.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C3A(H3A), C4(H4), C4A(H4A), C5(H5), C5A(H5A), C6(H6), C6A(H6A),
 C9(H9), C10(H10), C11(H11), C11A(H11A), C12(H12), C12A(H12A), C13(H13),
 C13A(H13A), C14(H14), C14A(H14A), C15(H15), C15A(H15A), C16(H16), C16A(H16A),
 C17(H17), C17A(H17A)
;
_atom_sites_solution_hydrogens   mixed
_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
Br1 Br 0.05040(3) 0.37174(2) 0.94263(3) 0.02667(8) Uani 1 1 d . U . . .
Ni1 Ni 0.23277(5) 0.61623(2) 0.47458(4) 0.03058(11) Uani 1 1 d D U . . .
N1 N 0.2020(2) 0.48379(11) 0.3397(2) 0.0217(5) Uani 1 1 d . U . . .
N2 N 0.1760(2) 0.49074(10) 0.5320(2) 0.0179(4) Uani 1 1 d . U . . .
N3 N 0.1921(3) 0.59134(11) 0.6293(2) 0.0286(6) Uani 1 1 d D U . . .
C1 C 0.2002(3) 0.52755(12) 0.4326(2) 0.0185(5) Uani 1 1 d . U . . .
C2 C 0.1828(4) 0.41896(13) 0.3790(3) 0.0312(7) Uani 1 1 d D U . . .
C3 C 0.2077(13) 0.3614(4) 0.3161(7) 0.0195(17) Uani 0.50(2) 1 d D U P A 1
H3 H 0.231656 0.361696 0.238896 0.023 Uiso 0.50(2) 1 calc R . P A 1
C3A C 0.1519(13) 0.3565(3) 0.3141(7) 0.0200(18) Uani 0.50(2) 1 d D U P A 2
H3A H 0.151578 0.352734 0.228435 0.024 Uiso 0.50(2) 1 calc R . P A 2
C4 C 0.1928(14) 0.3040(3) 0.3817(6) 0.024(2) Uani 0.50(2) 1 d D U P A 1
H4 H 0.195790 0.262994 0.342987 0.029 Uiso 0.50(2) 1 calc R . P A 1
C4A C 0.1225(15) 0.3015(3) 0.3798(6) 0.025(2) Uani 0.50(2) 1 d D U P A 2
H4A H 0.112537 0.260106 0.340040 0.031 Uiso 0.50(2) 1 calc R . P A 2
C5 C 0.1734(14) 0.3063(3) 0.5044(7) 0.0231(19) Uani 0.50(2) 1 d D U P A 1
H5 H 0.165599 0.266448 0.545545 0.028 Uiso 0.50(2) 1 calc R . P A 1
C5A C 0.1075(15) 0.3066(3) 0.5043(7) 0.025(2) Uani 0.50(2) 1 d D U P A 2
H5A H 0.088174 0.268542 0.545154 0.030 Uiso 0.50(2) 1 calc R . P A 2
C6 C 0.1654(14) 0.3644(7) 0.5665(12) 0.021(2) Uani 0.50(2) 1 d . U P A 1
H6 H 0.159820 0.364356 0.650812 0.026 Uiso 0.50(2) 1 calc R . P A 1
C6A C 0.1210(14) 0.3683(7) 0.5695(14) 0.023(2) Uani 0.50(2) 1 d . U P A 2
H6A H 0.102790 0.373446 0.648769 0.027 Uiso 0.50(2) 1 calc R . P A 2
C7 C 0.1658(3) 0.42293(13) 0.5024(3) 0.0276(6) Uani 1 1 d D U . . .
C8 C 0.1687(3) 0.52572(12) 0.6414(2) 0.0178(5) Uani 1 1 d . U . . .
C9 C 0.1418(3) 0.49864(12) 0.7495(2) 0.0193(5) Uani 1 1 d . U . . .
H9 H 0.126808 0.453236 0.755052 0.023 Uiso 1 1 calc R . . . .
C10 C 0.1377(3) 0.54075(14) 0.8486(3) 0.0289(6) Uani 1 1 d D U . . .
H10 H 0.104786 0.525688 0.916137 0.035 Uiso 1 1 calc R . . B 1
C11 C 0.1840(18) 0.6072(4) 0.8471(11) 0.026(2) Uani 0.57(3) 1 d D U P C 1
H11 H 0.195890 0.634479 0.918542 0.031 Uiso 0.57(3) 1 calc R . P C 1
C11A C 0.131(2) 0.6091(5) 0.8266(13) 0.022(2) Uani 0.43(3) 1 d D U P C 2
H11A H 0.109674 0.638041 0.885536 0.026 Uiso 0.43(3) 1 calc R . P C 2
C12 C 0.2108(18) 0.6302(4) 0.7362(9) 0.0236(19) Uani 0.57(3) 1 d D U P C 1
H12 H 0.242721 0.673439 0.734057 0.028 Uiso 0.57(3) 1 calc R . P C 1
C12A C 0.156(2) 0.6330(5) 0.7157(13) 0.020(2) Uani 0.43(3) 1 d D U P C 2
H12A H 0.149238 0.678436 0.699034 0.024 Uiso 0.43(3) 1 calc R . P C 2
C13 C 0.2708(15) 0.6673(6) 0.3208(10) 0.029(2) Uani 0.54(2) 1 d D U P D 1
H13 H 0.272270 0.644813 0.246120 0.035 Uiso 0.54(2) 1 calc R . P D 1
C13A C 0.3039(15) 0.6511(7) 0.3255(11) 0.022(2) Uani 0.46(2) 1 d D U P D 2
H13A H 0.291241 0.625313 0.251977 0.027 Uiso 0.46(2) 1 calc R . P D 2
C14 C 0.3846(13) 0.6736(6) 0.4317(10) 0.036(2) Uani 0.54(2) 1 d D U P D 1
H14 H 0.473753 0.658148 0.441212 0.043 Uiso 0.54(2) 1 calc R . P D 1
C14A C 0.4246(11) 0.6520(7) 0.4300(9) 0.027(2) Uani 0.46(2) 1 d D U P D 2
H14A H 0.507622 0.630865 0.433245 0.032 Uiso 0.46(2) 1 calc R . P D 2
C15 C 0.3354(16) 0.7078(5) 0.5230(8) 0.033(2) Uani 0.54(2) 1 d D U P D 1
H15 H 0.385832 0.717950 0.605921 0.039 Uiso 0.54(2) 1 calc R . P D 1
C15A C 0.3951(17) 0.6904(6) 0.5261(8) 0.028(3) Uani 0.46(2) 1 d D U P D 2
H15A H 0.453994 0.697742 0.606947 0.034 Uiso 0.46(2) 1 calc R . P D 2
C16 C 0.1947(16) 0.7243(4) 0.4671(8) 0.029(2) Uani 0.54(2) 1 d D U P D 1
H16 H 0.138282 0.747372 0.507786 0.034 Uiso 0.54(2) 1 calc R . P D 1
C16A C 0.2601(19) 0.7165(5) 0.4803(10) 0.028(3) Uani 0.46(2) 1 d D U P D 2
H16A H 0.214668 0.742897 0.526618 0.034 Uiso 0.46(2) 1 calc R . P D 2
C17 C 0.1553(14) 0.7007(5) 0.3428(10) 0.026(2) Uani 0.54(2) 1 d D U P D 1
H17 H 0.069431 0.705694 0.284788 0.032 Uiso 0.54(2) 1 calc R . P D 1
C17A C 0.2066(14) 0.6956(7) 0.3519(12) 0.025(2) Uani 0.46(2) 1 d D U P D 2
H17A H 0.123674 0.708612 0.295968 0.030 Uiso 0.46(2) 1 calc R . P D 2
C18 C 0.2135(3) 0.49965(15) 0.2113(3) 0.0255(6) Uani 1 1 d . U . . .
H18A H 0.186635 0.545483 0.190528 0.031 Uiso 1 1 calc R . . E 1
H18B H 0.152687 0.471166 0.148816 0.031 Uiso 1 1 calc R . . E 1
C19 C 0.3570(9) 0.4895(11) 0.2069(9) 0.033(3) Uani 0.53(4) 1 d . U P F 1
H19 H 0.368(9) 0.490(5) 0.115(9) 0.08(3) Uiso 0.53(4) 1 d . . P F 1
C19A C 0.3602(11) 0.5187(10) 0.1993(10) 0.026(2) Uani 0.47(4) 1 d . U P F 2
H19A H 0.363(5) 0.535(3) 0.121(6) 0.001(13) Uiso 0.47(4) 1 d . . P F 2
C20 C 0.4705(10) 0.5075(11) 0.2866(10) 0.041(3) Uani 0.53(4) 1 d . U P F 1
H20A H 0.477(11) 0.499(6) 0.391(11) 0.09(4) Uiso 0.53(4) 1 d . . P F 1
H20B H 0.561(8) 0.517(4) 0.280(6) 0.04(2) Uiso 0.53(4) 1 d . . P F 1
C20A C 0.4640(10) 0.4747(13) 0.3052(14) 0.041(4) Uani 0.47(4) 1 d . U P F 2
H20C H 0.556(8) 0.471(4) 0.294(7) 0.04(2) Uiso 0.47(4) 1 d . . P F 2
H20D H 0.460(7) 0.470(4) 0.381(8) 0.007(16) Uiso 0.47(4) 1 d . . P F 2
Cl1 Cl 0.54648(16) 0.68574(8) 0.88032(14) 0.0422(4) Uani 0.569(2) 1 d . U P G 1
Cl1A Cl 0.4625(3) 0.64089(13) 0.9355(3) 0.0686(9) Uani 0.431(2) 1 d . U P G 2
Cl2 Cl 0.5454(2) 0.64553(10) 1.13856(19) 0.0526(5) Uani 0.569(2) 1 d . U P G 1
Cl2A Cl 0.6098(3) 0.68245(18) 1.1904(3) 0.0644(9) Uani 0.431(2) 1 d . U P G 2
C21 C 0.5702(7) 0.6200(3) 0.9902(6) 0.0432(14) Uani 0.569(2) 1 d . U P G 1
H21A H 0.662730 0.602492 1.003783 0.052 Uiso 0.569(2) 1 calc R . P G 1
H21B H 0.505898 0.584625 0.954972 0.052 Uiso 0.569(2) 1 calc R . P G 1
C21A C 0.6117(7) 0.6827(4) 1.0268(8) 0.0358(17) Uani 0.431(2) 1 d . U P G 2
H21C H 0.612575 0.728090 0.996748 0.043 Uiso 0.431(2) 1 calc R . P G 2
H21D H 0.693714 0.660408 1.017146 0.043 Uiso 0.431(2) 1 calc R . P G 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 N3 1.896(2) . ?
Ni1 C1 1.848(3) . ?
Ni1 C13 2.077(12) . ?
Ni1 C13A 2.055(13) . ?
Ni1 C14 2.065(9) . ?
Ni1 C14A 2.232(9) . ?
Ni1 C15 2.108(7) . ?
Ni1 C15A 2.174(9) . ?
Ni1 C16 2.205(9) . ?
Ni1 C16A 2.034(9) . ?
Ni1 C17 2.222(11) . ?
Ni1 C17A 2.048(12) . ?
N1 C1 1.341(3) . ?
N1 C2 1.401(3) . ?
N1 C18 1.461(3) . ?
N2 C1 1.381(3) . ?
N2 C7 1.398(3) . ?
N2 C8 1.397(3) . ?
N3 C8 1.353(3) . ?
N3 C12 1.367(8) . ?
N3 C12A 1.373(9) . ?
C2 C3 1.398(7) . ?
C2 C3A 1.433(8) . ?
C2 C7 1.394(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.384(8) . ?
C3A H3A 0.9300 . ?
C3A C4A 1.389(8) . ?
C4 H4 0.9300 . ?
C4 C5 1.395(9) . ?
C4A H4A 0.9300 . ?
C4A C5A 1.400(9) . ?
C5 H5 0.9300 . ?
C5 C6 1.362(14) . ?
C5A H5A 0.9300 . ?
C5A C6A 1.417(15) . ?
C6 H6 0.9300 . ?
C6 C7 1.366(14) . ?
C6A H6A 0.9300 . ?
C6A C7 1.454(15) . ?
C8 C9 1.381(3) . ?
C9 H9 0.9300 . ?
C9 C10 1.377(4) . ?
C10 H10 0.9300 . ?
C10 C11 1.417(8) . ?
C10 C11A 1.393(10) . ?
C11 H11 0.9300 . ?
C11 C12 1.378(12) . ?
C11A H11A 0.9300 . ?
C11A C12A 1.380(16) . ?
C12 H12 0.9300 . ?
C12A H12A 0.9300 . ?
C13 H13 0.9300 . ?
C13 C14 1.429(13) . ?
C13 C17 1.417(10) . ?
C13A H13A 0.9300 . ?
C13A C14A 1.424(13) . ?
C13A C17A 1.412(11) . ?
C14 H14 0.9300 . ?
C14 C15 1.398(10) . ?
C14A H14A 0.9300 . ?
C14A C15A 1.391(11) . ?
C15 H15 0.9300 . ?
C15 C16 1.425(10) . ?
C15A H15A 0.9300 . ?
C15A C16A 1.418(10) . ?
C16 H16 0.9300 . ?
C16 C17 1.383(12) . ?
C16A H16A 0.9300 . ?
C16A C17A 1.415(14) . ?
C17 H17 0.9300 . ?
C17A H17A 0.9300 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 C19 1.473(9) . ?
C18 C19A 1.565(12) . ?
C19 H19 1.04(9) . ?
C19 C20 1.288(15) . ?
C19A H19A 0.92(6) . ?
C19A C20A 1.60(3) . ?
C20 H20A 1.13(12) . ?
C20 H20B 0.96(8) . ?
C20A H20C 0.97(8) . ?
C20A H20D 0.83(8) . ?
Cl1 C21 1.752(7) . ?
Cl1A C21A 1.776(8) . ?
Cl2 C21 1.767(7) . ?
Cl2A C21A 1.777(8) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21A H21C 0.9700 . ?
C21A H21D 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 Ni1 C13 165.7(3) . . ?
N3 Ni1 C13A 170.7(4) . . ?
N3 Ni1 C14 133.9(3) . . ?
N3 Ni1 C14A 132.8(3) . . ?
N3 Ni1 C15 102.6(3) . . ?
N3 Ni1 C15A 106.2(3) . . ?
N3 Ni1 C16 102.5(2) . . ?
N3 Ni1 C16A 107.1(3) . . ?
N3 Ni1 C17 130.4(3) . . ?
N3 Ni1 C17A 139.3(4) . . ?
C1 Ni1 N3 84.09(10) . . ?
C1 Ni1 C13 109.8(3) . . ?
C1 Ni1 C13A 102.2(4) . . ?
C1 Ni1 C14 125.3(4) . . ?
C1 Ni1 C14A 111.4(4) . . ?
C1 Ni1 C15 161.3(5) . . ?
C1 Ni1 C15A 142.9(5) . . ?
C1 Ni1 C16 157.6(4) . . ?
C1 Ni1 C16A 167.9(3) . . ?
C1 Ni1 C17 124.8(3) . . ?
C1 Ni1 C17A 127.5(4) . . ?
C13 Ni1 C15 65.5(4) . . ?
C13 Ni1 C16 63.3(3) . . ?
C13 Ni1 C17 38.3(3) . . ?
C13A Ni1 C14A 38.5(4) . . ?
C13A Ni1 C15A 64.7(4) . . ?
C14 Ni1 C13 40.4(4) . . ?
C14 Ni1 C15 39.1(3) . . ?
C14 Ni1 C16 64.7(3) . . ?
C14 Ni1 C17 65.4(3) . . ?
C15 Ni1 C16 38.5(3) . . ?
C15 Ni1 C17 63.8(3) . . ?
C15A Ni1 C14A 36.8(3) . . ?
C16 Ni1 C17 36.4(3) . . ?
C16A Ni1 C13A 67.3(4) . . ?
C16A Ni1 C14A 64.5(3) . . ?
C16A Ni1 C15A 39.2(3) . . ?
C16A Ni1 C17A 40.6(4) . . ?
C17A Ni1 C13A 40.2(3) . . ?
C17A Ni1 C14A 65.1(3) . . ?
C17A Ni1 C15A 65.8(4) . . ?
C1 N1 C2 110.6(2) . . ?
C1 N1 C18 126.3(2) . . ?
C2 N1 C18 123.0(2) . . ?
C1 N2 C7 111.1(2) . . ?
C1 N2 C8 116.9(2) . . ?
C8 N2 C7 132.0(2) . . ?
C8 N3 Ni1 115.29(18) . . ?
C8 N3 C12 117.6(4) . . ?
C8 N3 C12A 116.5(5) . . ?
C12 N3 Ni1 125.8(4) . . ?
C12A N3 Ni1 126.8(5) . . ?
N1 C1 Ni1 141.4(2) . . ?
N1 C1 N2 105.9(2) . . ?
N2 C1 Ni1 112.43(17) . . ?
N1 C2 C3A 134.2(4) . . ?
C3 C2 N1 124.4(5) . . ?
C7 C2 N1 107.5(2) . . ?
C7 C2 C3 126.7(4) . . ?
C7 C2 C3A 117.0(5) . . ?
C2 C3 H3 123.8 . . ?
C4 C3 C2 112.5(6) . . ?
C4 C3 H3 123.8 . . ?
C2 C3A H3A 120.2 . . ?
C4A C3A C2 119.7(7) . . ?
C4A C3A H3A 120.2 . . ?
C3 C4 H4 119.2 . . ?
C3 C4 C5 121.6(6) . . ?
C5 C4 H4 119.2 . . ?
C3A C4A H4A 119.1 . . ?
C3A C4A C5A 121.8(6) . . ?
C5A C4A H4A 119.1 . . ?
C4 C5 H5 118.7 . . ?
C6 C5 C4 122.7(8) . . ?
C6 C5 H5 118.7 . . ?
C4A C5A H5A 119.2 . . ?
C4A C5A C6A 121.6(8) . . ?
C6A C5A H5A 119.2 . . ?
C5 C6 H6 120.7 . . ?
C5 C6 C7 118.7(9) . . ?
C7 C6 H6 120.7 . . ?
C5A C6A H6A 122.8 . . ?
C5A C6A C7 114.5(10) . . ?
C7 C6A H6A 122.8 . . ?
N2 C7 C6A 129.5(6) . . ?
C2 C7 N2 104.8(2) . . ?
C2 C7 C6A 124.7(6) . . ?
C6 C7 N2 137.1(6) . . ?
C6 C7 C2 117.1(6) . . ?
N3 C8 N2 111.1(2) . . ?
N3 C8 C9 123.0(2) . . ?
C9 C8 N2 125.9(2) . . ?
C8 C9 H9 120.9 . . ?
C10 C9 C8 118.1(2) . . ?
C10 C9 H9 120.9 . . ?
C9 C10 H10 120.2 . . ?
C9 C10 C11 119.5(4) . . ?
C9 C10 C11A 118.9(6) . . ?
C11 C10 H10 120.2 . . ?
C10 C11 H11 121.1 . . ?
C12 C11 C10 117.9(7) . . ?
C12 C11 H11 121.1 . . ?
C10 C11A H11A 120.6 . . ?
C12A C11A C10 118.8(9) . . ?
C12A C11A H11A 120.6 . . ?
N3 C12 C11 122.1(7) . . ?
N3 C12 H12 118.9 . . ?
C11 C12 H12 118.9 . . ?
N3 C12A C11A 121.5(9) . . ?
N3 C12A H12A 119.2 . . ?
C11A C12A H12A 119.2 . . ?
Ni1 C13 H13 120.4 . . ?
C14 C13 Ni1 69.4(6) . . ?
C14 C13 H13 125.4 . . ?
C17 C13 Ni1 76.4(7) . . ?
C17 C13 H13 125.4 . . ?
C17 C13 C14 109.1(8) . . ?
Ni1 C13A H13A 119.1 . . ?
C14A C13A Ni1 77.5(6) . . ?
C14A C13A H13A 125.6 . . ?
C17A C13A Ni1 69.6(7) . . ?
C17A C13A H13A 125.6 . . ?
C17A C13A C14A 108.9(9) . . ?
Ni1 C14 H14 122.6 . . ?
C13 C14 Ni1 70.3(6) . . ?
C13 C14 H14 126.8 . . ?
C15 C14 Ni1 72.1(5) . . ?
C15 C14 C13 106.4(7) . . ?
C15 C14 H14 126.8 . . ?
Ni1 C14A H14A 131.8 . . ?
C13A C14A Ni1 64.0(6) . . ?
C13A C14A H14A 126.4 . . ?
C15A C14A Ni1 69.3(5) . . ?
C15A C14A C13A 107.1(7) . . ?
C15A C14A H14A 126.4 . . ?
Ni1 C15 H15 122.6 . . ?
C14 C15 Ni1 68.8(5) . . ?
C14 C15 H15 125.9 . . ?
C14 C15 C16 108.3(7) . . ?
C16 C15 Ni1 74.4(5) . . ?
C16 C15 H15 125.9 . . ?
Ni1 C15A H15A 126.8 . . ?
C14A C15A Ni1 73.9(5) . . ?
C14A C15A H15A 125.7 . . ?
C14A C15A C16A 108.6(7) . . ?
C16A C15A Ni1 65.1(5) . . ?
C16A C15A H15A 125.7 . . ?
Ni1 C16 H16 126.6 . . ?
C15 C16 Ni1 67.1(5) . . ?
C15 C16 H16 125.4 . . ?
C17 C16 Ni1 72.5(5) . . ?
C17 C16 C15 109.2(6) . . ?
C17 C16 H16 125.4 . . ?
Ni1 C16A H16A 120.0 . . ?
C15A C16A Ni1 75.7(6) . . ?
C15A C16A H16A 125.9 . . ?
C17A C16A Ni1 70.2(6) . . ?
C17A C16A C15A 108.3(8) . . ?
C17A C16A H16A 125.9 . . ?
Ni1 C17 H17 128.5 . . ?
C13 C17 Ni1 65.3(6) . . ?
C13 C17 H17 126.6 . . ?
C16 C17 Ni1 71.1(5) . . ?
C16 C17 C13 106.9(8) . . ?
C16 C17 H17 126.6 . . ?
Ni1 C17A H17A 125.5 . . ?
C13A C17A Ni1 70.1(7) . . ?
C13A C17A C16A 106.5(8) . . ?
C13A C17A H17A 126.8 . . ?
C16A C17A Ni1 69.2(6) . . ?
C16A C17A H17A 126.8 . . ?
N1 C18 H18A 109.9 . . ?
N1 C18 H18B 109.9 . . ?
N1 C18 C19 109.1(6) . . ?
N1 C18 C19A 116.6(4) . . ?
H18A C18 H18B 108.3 . . ?
C19 C18 H18A 109.9 . . ?
C19 C18 H18B 109.9 . . ?
C18 C19 H19 113(5) . . ?
C20 C19 C18 130.1(10) . . ?
C20 C19 H19 110(5) . . ?
C18 C19A H19A 115(3) . . ?
C18 C19A C20A 104.9(15) . . ?
C20A C19A H19A 134(3) . . ?
C19 C20 H20A 116(6) . . ?
C19 C20 H20B 134(4) . . ?
H20A C20 H20B 108(7) . . ?
C19A C20A H20C 115(5) . . ?
C19A C20A H20D 126(5) . . ?
H20C C20A H20D 114(6) . . ?
Cl1 C21 Cl2 111.8(3) . . ?
Cl1 C21 H21A 109.2 . . ?
Cl1 C21 H21B 109.2 . . ?
Cl2 C21 H21A 109.2 . . ?
Cl2 C21 H21B 109.2 . . ?
H21A C21 H21B 107.9 . . ?
Cl1A C21A Cl2A 108.8(4) . . ?
Cl1A C21A H21C 109.9 . . ?
Cl1A C21A H21D 109.9 . . ?
Cl2A C21A H21C 109.9 . . ?
Cl2A C21A H21D 109.9 . . ?
H21C C21A H21D 108.3 . . ?

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 N3 C8 N2 -1.9(3) . . . . ?
Ni1 N3 C8 C9 178.0(2) . . . . ?
Ni1 N3 C12 C11 -177.2(5) . . . . ?
Ni1 N3 C12A C11A -179.0(6) . . . . ?
Ni1 C13 C14 C15 -63.5(6) . . . . ?
Ni1 C13 C17 C16 59.2(7) . . . . ?
Ni1 C13A C14A C15A -55.9(6) . . . . ?
Ni1 C13A C17A C16A 60.0(8) . . . . ?
Ni1 C14 C15 C16 -64.4(6) . . . . ?
Ni1 C14A C15A C16A -55.9(7) . . . . ?
Ni1 C15 C16 C17 -60.4(7) . . . . ?
Ni1 C15A C16A C17A -63.2(7) . . . . ?
Ni1 C16 C17 C13 -55.6(8) . . . . ?
Ni1 C16A C17A C13A -60.6(9) . . . . ?
N1 C2 C3 C4 174.3(5) . . . . ?
N1 C2 C3A C4A -172.1(6) . . . . ?
N1 C2 C7 N2 -0.1(3) . . . . ?
N1 C2 C7 C6 -170.7(7) . . . . ?
N1 C2 C7 C6A 169.4(7) . . . . ?
N1 C18 C19 C20 -45(3) . . . . ?
N1 C18 C19A C20A 34.0(15) . . . . ?
N2 C8 C9 C10 -179.6(3) . . . . ?
N3 Ni1 C1 N1 -177.4(3) . . . . ?
N3 Ni1 C1 N2 -4.60(19) . . . . ?
N3 C8 C9 C10 0.5(4) . . . . ?
C1 Ni1 N3 C8 3.7(2) . . . . ?
C1 Ni1 N3 C12 170.1(9) . . . . ?
C1 Ni1 N3 C12A -161.8(11) . . . . ?
C1 N1 C2 C3 -166.0(6) . . . . ?
C1 N1 C2 C3A 166.9(8) . . . . ?
C1 N1 C2 C7 1.0(3) . . . . ?
C1 N1 C18 C19 99.9(9) . . . . ?
C1 N1 C18 C19A 77.0(8) . . . . ?
C1 N2 C7 C2 -0.8(3) . . . . ?
C1 N2 C7 C6 166.9(9) . . . . ?
C1 N2 C7 C6A -169.7(7) . . . . ?
C1 N2 C8 N3 -2.0(3) . . . . ?
C1 N2 C8 C9 178.1(3) . . . . ?
C2 N1 C1 Ni1 171.6(3) . . . . ?
C2 N1 C1 N2 -1.5(3) . . . . ?
C2 N1 C18 C19 -84.2(9) . . . . ?
C2 N1 C18 C19A -107.0(8) . . . . ?
C2 C3 C4 C5 -8.0(10) . . . . ?
C2 C3A C4A C5A 7.0(11) . . . . ?
C3 C2 C7 N2 166.6(7) . . . . ?
C3 C2 C7 C6 -4.1(8) . . . . ?
C3 C4 C5 C6 1.2(12) . . . . ?
C3A C2 C7 N2 -168.7(6) . . . . ?
C3A C2 C7 C6A 0.8(7) . . . . ?
C3A C4A C5A C6A 0.2(12) . . . . ?
C4 C5 C6 C7 5.2(13) . . . . ?
C4A C5A C6A C7 -6.3(12) . . . . ?
C5 C6 C7 N2 -170.4(6) . . . . ?
C5 C6 C7 C2 -3.7(11) . . . . ?
C5A C6A C7 N2 172.7(6) . . . . ?
C5A C6A C7 C2 5.9(10) . . . . ?
C7 N2 C1 Ni1 -173.87(19) . . . . ?
C7 N2 C1 N1 1.5(3) . . . . ?
C7 N2 C8 N3 176.6(3) . . . . ?
C7 N2 C8 C9 -3.3(5) . . . . ?
C7 C2 C3 C4 9.8(9) . . . . ?
C7 C2 C3A C4A -7.3(9) . . . . ?
C8 N2 C1 Ni1 5.0(3) . . . . ?
C8 N2 C1 N1 -179.7(2) . . . . ?
C8 N2 C7 C2 -179.5(3) . . . . ?
C8 N2 C7 C6 -11.7(10) . . . . ?
C8 N2 C7 C6A 11.7(8) . . . . ?
C8 N3 C12 C11 -11.1(11) . . . . ?
C8 N3 C12A C11A 15.6(13) . . . . ?
C8 C9 C10 C11 -10.9(9) . . . . ?
C8 C9 C10 C11A 13.7(10) . . . . ?
C9 C10 C11 C12 10.2(11) . . . . ?
C9 C10 C11A C12A -12.9(12) . . . . ?
C10 C11 C12 N3 1.0(10) . . . . ?
C10 C11A C12A N3 -2.0(12) . . . . ?
C12 N3 C8 N2 -169.4(8) . . . . ?
C12 N3 C8 C9 10.4(9) . . . . ?
C12A N3 C8 N2 165.2(9) . . . . ?
C12A N3 C8 C9 -15.0(10) . . . . ?
C13 Ni1 N3 C8 169.2(16) . . . . ?
C13 Ni1 N3 C12 -24.5(19) . . . . ?
C13 Ni1 C1 N1 6.4(5) . . . . ?
C13 Ni1 C1 N2 179.2(5) . . . . ?
C13 C14 C15 Ni1 62.3(7) . . . . ?
C13 C14 C15 C16 -2.1(10) . . . . ?
C13A Ni1 C1 N1 -4.3(5) . . . . ?
C13A Ni1 C1 N2 168.5(4) . . . . ?
C13A C14A C15A Ni1 52.7(7) . . . . ?
C13A C14A C15A C16A -3.3(11) . . . . ?
C14 Ni1 N3 C8 -131.2(6) . . . . ?
C14 Ni1 N3 C12 35.2(11) . . . . ?
C14 Ni1 C1 N1 -36.1(5) . . . . ?
C14 Ni1 C1 N2 136.7(4) . . . . ?
C14 C13 C17 Ni1 -62.1(7) . . . . ?
C14 C13 C17 C16 -2.9(12) . . . . ?
C14 C15 C16 Ni1 60.8(6) . . . . ?
C14 C15 C16 C17 0.4(10) . . . . ?
C14A Ni1 N3 C8 -110.1(6) . . . . ?
C14A Ni1 N3 C12A 84.4(12) . . . . ?
C14A Ni1 C1 N1 -43.5(4) . . . . ?
C14A Ni1 C1 N2 129.3(3) . . . . ?
C14A C13A C17A Ni1 -68.2(8) . . . . ?
C14A C13A C17A C16A -8.2(14) . . . . ?
C14A C15A C16A Ni1 61.3(7) . . . . ?
C14A C15A C16A C17A -1.8(12) . . . . ?
C15 Ni1 N3 C8 -158.5(5) . . . . ?
C15 Ni1 N3 C12 7.9(10) . . . . ?
C15 Ni1 C1 N1 -65.3(9) . . . . ?
C15 Ni1 C1 N2 107.5(8) . . . . ?
C15 C16 C17 Ni1 57.1(6) . . . . ?
C15 C16 C17 C13 1.6(12) . . . . ?
C15A Ni1 N3 C8 -139.9(5) . . . . ?
C15A Ni1 N3 C12A 54.6(12) . . . . ?
C15A Ni1 C1 N1 -68.3(5) . . . . ?
C15A Ni1 C1 N2 104.5(4) . . . . ?
C15A C16A C17A Ni1 66.7(7) . . . . ?
C15A C16A C17A C13A 6.2(13) . . . . ?
C16 Ni1 N3 C8 162.0(4) . . . . ?
C16 Ni1 N3 C12 -31.6(10) . . . . ?
C16 Ni1 C1 N1 74.0(8) . . . . ?
C16 Ni1 C1 N2 -113.2(8) . . . . ?
C16A Ni1 N3 C8 179.1(6) . . . . ?
C16A Ni1 N3 C12A 13.6(12) . . . . ?
C16A Ni1 C1 N1 24(3) . . . . ?
C16A Ni1 C1 N2 -163(2) . . . . ?
C17 Ni1 N3 C8 135.4(4) . . . . ?
C17 Ni1 N3 C12 -58.2(10) . . . . ?
C17 Ni1 C1 N1 46.4(6) . . . . ?
C17 Ni1 C1 N2 -140.8(5) . . . . ?
C17 C13 C14 Ni1 66.6(8) . . . . ?
C17 C13 C14 C15 3.1(11) . . . . ?
C17A Ni1 N3 C8 148.6(6) . . . . ?
C17A Ni1 N3 C12A -16.9(12) . . . . ?
C17A Ni1 C1 N1 30.8(6) . . . . ?
C17A Ni1 C1 N2 -156.4(5) . . . . ?
C17A C13A C14A Ni1 63.1(9) . . . . ?
C17A C13A C14A C15A 7.2(13) . . . . ?
C18 N1 C1 Ni1 -12.0(5) . . . . ?
C18 N1 C1 N2 174.9(2) . . . . ?
C18 N1 C2 C3 17.5(7) . . . . ?
C18 N1 C2 C3A -9.6(9) . . . . ?
C18 N1 C2 C7 -175.5(3) . . . . ?

_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_Nickel_3
_database_code_depnum_ccdc_archive 'CCDC 2209275'
loop_
_audit_author_name
_audit_author_address
'Jitendra Bera'
;Indian Institute of Technology Kanpur
India
;
_audit_update_record             
;
2022-09-24 deposited with the CCDC.	2023-07-19 downloaded from the CCDC.
;
_audit_creation_date             2022-04-06
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H26 Br N6 Ni, Br, C H2 Cl2'
_chemical_formula_sum            'C31 H28 Br2 Cl2 N6 Ni'
_chemical_formula_weight         774.02
_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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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                   13.746(3)
_cell_length_b                   16.148(4)
_cell_length_c                   16.995(4)
_cell_angle_alpha                65.764(7)
_cell_angle_beta                 69.468(6)
_cell_angle_gamma                74.898(5)
_cell_volume                     3191.2(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    10394
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      28.463
_cell_measurement_theta_min      2.273
_shelx_estimated_absorpt_T_max   0.636
_shelx_estimated_absorpt_T_min   0.504
_exptl_absorpt_coefficient_mu    3.311
_exptl_absorpt_correction_T_max  0.616
_exptl_absorpt_correction_T_min  0.484
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.611
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1552
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0859
_diffrn_reflns_av_unetI/netI     0.0954
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            47313
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.463
_diffrn_reflns_theta_min         2.273
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_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                10394
_reflns_number_total             15929
_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       'APEX2 v2010.7-0 (Bruker AXS)'
_computing_data_collection       'Bruker Instrument Service v2010.7.0.0'
_computing_data_reduction        'SAINT V7.68A (Bruker AXS, 2009)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         3.040
_refine_diff_density_min         -1.372
_refine_diff_density_rms         0.160
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     796
_refine_ls_number_reflns         15929
_refine_ls_number_restraints     814
_refine_ls_R_factor_all          0.1094
_refine_ls_R_factor_gt           0.0655
_refine_ls_restrained_S_all      1.011
_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)+(0.1041P)²+3.8948P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1726
_refine_ls_wR_factor_ref         0.2051
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 C31-Cl2B
 1.7 with sigma of 0.001
3. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08 within 2A
5. Rigid body (RIGU) restrains
 Cl1B, C31
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 Cl2B, C31
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
6. Others
 Sof(Cl1B)=Sof(Cl2B)=1-FVAR(1)
 Sof(Cl1)=Sof(Cl2)=FVAR(1)
 Sof(Br3B)=1-FVAR(2)
 Sof(Br3)=FVAR(2)
 Sof(Br2)=1-FVAR(3)
 Sof(Br2B)=FVAR(3)
7.a Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C23(H23A,H23B), C8A(H8AA,H8AB), C23A(H23C,H23D), C31(H31A,H31B),
 C32(H32A,H32B)
7.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C9(H9), C12(H12), C13(H13), C14(H14),
 C15(H15), C18(H18), C19(H19), C20(H20), C21(H21), C24(H24), C27(H27), C28(H28),
  C29(H29), C30(H30), C3A(H3A), C4A(H4A), C5A(H5A), C6A(H6A), C9A(H9A),
 C12A(H12A), C13A(H13A), C14A(H14A), C15A(H15A), C18A(H18A), C19A(H19A),
 C20A(H20A), C21A(H21A), C24A(H24A), C27A(H27A), C28A(H28A), C29A(H29A),
 C30A(H30A)
7.c X=CH2 refined with riding coordinates:
 C10(H10A,H10B), C25(H25A,H25B), C10A(H10C,H10D), C25A(H25C,H25D)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?

# start Validation Reply Form
_vrf_PLAT971_22febd_0m_a         
;
PROBLEM: Check Calcd Resid. Dens.  1.12Ang From Br3             2.97 eA-3  
RESPONSE: The crystals all showed strong diffuse scattering in the
form of diffuse Bragg peaks and scattering between them. As the model
does not account for this type of disorder this is believed to be the source of
the high electron density on the Br.
;
# end Validation Reply Form


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 0.61318(4) -0.19040(4) 0.88906(4) 0.03183(15) Uani 1 1 d . U . . .
Ni1 Ni 0.73265(5) -0.08230(4) 0.80336(4) 0.02038(15) Uani 1 1 d . U . . .
N1 N 0.5468(3) 0.0291(3) 0.7457(3) 0.0240(9) Uani 1 1 d . U . . .
N2 N 0.5779(3) 0.0516(3) 0.8521(3) 0.0204(8) Uani 1 1 d . U . . .
N3 N 0.7164(3) -0.0311(3) 0.9103(3) 0.0231(8) Uani 1 1 d . U . . .
N4 N 0.8315(3) 0.0719(3) 0.6410(3) 0.0204(8) Uani 1 1 d . U . . .
N5 N 0.9260(3) -0.0599(3) 0.6829(3) 0.0202(8) Uani 1 1 d . U . . .
N6 N 0.8562(3) -0.1732(3) 0.8113(3) 0.0217(8) Uani 1 1 d . U . . .
C1 C 0.6154(4) 0.0023(3) 0.7951(3) 0.0209(9) Uani 1 1 d . U . . .
C2 C 0.4681(4) 0.0964(4) 0.7677(4) 0.0247(10) Uani 1 1 d . U . . .
C3 C 0.3843(4) 0.1443(4) 0.7317(4) 0.0285(11) Uani 1 1 d . U . . .
H3 H 0.3731 0.1332 0.6863 0.034 Uiso 1 1 calc R U . . .
C4 C 0.3183(4) 0.2094(4) 0.7670(4) 0.0302(12) Uani 1 1 d . U . . .
H4 H 0.2614 0.2430 0.7450 0.036 Uiso 1 1 calc R U . . .
C5 C 0.3363(4) 0.2249(4) 0.8347(4) 0.0313(12) Uani 1 1 d . U . . .
H5 H 0.2906 0.2689 0.8570 0.038 Uiso 1 1 calc R U . . .
C6 C 0.4193(4) 0.1779(3) 0.8705(4) 0.0258(11) Uani 1 1 d . U . . .
H6 H 0.4308 0.1897 0.9154 0.031 Uiso 1 1 calc R U . . .
C7 C 0.4853(4) 0.1117(3) 0.8358(3) 0.0224(10) Uani 1 1 d . U . . .
C8 C 0.5570(5) -0.0097(4) 0.6773(4) 0.0338(12) Uani 1 1 d . U . . .
H8A H 0.6269 -0.0427 0.6634 0.041 Uiso 1 1 calc R U . . .
H8B H 0.5476 0.0398 0.6225 0.041 Uiso 1 1 calc R U . . .
C9 C 0.4771(5) -0.0740(5) 0.7096(5) 0.0422(15) Uani 1 1 d . U . . .
H9 H 0.4691 -0.1181 0.7670 0.051 Uiso 1 1 calc R U . . .
C10 C 0.4190(6) -0.0715(6) 0.6627(6) 0.061(2) Uani 1 1 d . U . . .
H10A H 0.4250 -0.0282 0.6051 0.074 Uiso 1 1 calc R U . . .
H10B H 0.3712 -0.1130 0.6865 0.074 Uiso 1 1 calc R U . . .
C11 C 0.6330(4) 0.0340(3) 0.9155(3) 0.0205(9) Uani 1 1 d . U . . .
C12 C 0.6041(4) 0.0788(3) 0.9764(3) 0.0255(10) Uani 1 1 d . U . . .
H12 H 0.5444 0.1219 0.9799 0.031 Uiso 1 1 calc R U . . .
C13 C 0.6676(4) 0.0568(4) 1.0314(4) 0.0292(11) Uani 1 1 d . U . . .
H13 H 0.6508 0.0858 1.0727 0.035 Uiso 1 1 calc R U . . .
C14 C 0.7568(4) -0.0086(4) 1.0258(4) 0.0299(11) Uani 1 1 d . U . . .
H14 H 0.8009 -0.0232 1.0619 0.036 Uiso 1 1 calc R U . . .
C15 C 0.7765(4) -0.0504(4) 0.9645(4) 0.0277(11) Uani 1 1 d . U . . .
H15 H 0.8351 -0.0947 0.9605 0.033 Uiso 1 1 calc R U . . .
C16 C 0.8263(4) -0.0129(3) 0.7013(3) 0.0203(9) Uani 1 1 d . U . . .
C17 C 0.9330(4) 0.0814(3) 0.5845(3) 0.0239(10) Uani 1 1 d . U . . .
C18 C 0.9745(4) 0.1556(4) 0.5131(3) 0.0263(11) Uani 1 1 d . U . . .
H18 H 0.9328 0.2115 0.4948 0.032 Uiso 1 1 calc R U . . .
C19 C 1.0796(5) 0.1437(4) 0.4700(4) 0.0322(12) Uani 1 1 d . U . . .
H19 H 1.1101 0.1928 0.4227 0.039 Uiso 1 1 calc R U . . .
C20 C 1.1416(4) 0.0586(4) 0.4963(4) 0.0309(12) Uani 1 1 d . U . . .
H20 H 1.2123 0.0524 0.4652 0.037 Uiso 1 1 calc R U . . .
C21 C 1.1002(4) -0.0169(4) 0.5676(4) 0.0269(11) Uani 1 1 d . U . . .
H21 H 1.1413 -0.0733 0.5853 0.032 Uiso 1 1 calc R U . . .
C22 C 0.9946(4) -0.0032(3) 0.6104(3) 0.0216(10) Uani 1 1 d . U . . .
C23 C 0.7494(4) 0.1515(3) 0.6388(4) 0.0271(11) Uani 1 1 d . U . . .
H23A H 0.6818 0.1323 0.6541 0.033 Uiso 1 1 calc R U . . .
H23B H 0.7623 0.1967 0.5785 0.033 Uiso 1 1 calc R U . . .
C24 C 0.7464(4) 0.1948(3) 0.7038(4) 0.0310(12) Uani 1 1 d . U . . .
H24 H 0.6951 0.2448 0.7070 0.037 Uiso 1 1 calc R U . . .
C25 C 0.8073(5) 0.1699(4) 0.7553(4) 0.0370(14) Uani 1 1 d . U . . .
H25A H 0.8599 0.1202 0.7548 0.044 Uiso 1 1 calc R U . . .
H25B H 0.7984 0.2016 0.7928 0.044 Uiso 1 1 calc R U . . .
C26 C 0.9429(4) -0.1503(3) 0.7427(3) 0.0202(9) Uani 1 1 d . U . . .
C27 C 1.0357(4) -0.2080(4) 0.7338(3) 0.0258(11) Uani 1 1 d . U . . .
H27 H 1.0937 -0.1904 0.6850 0.031 Uiso 1 1 calc R U . . .
C28 C 1.0397(4) -0.2941(4) 0.8008(4) 0.0300(11) Uani 1 1 d . U . . .
H28 H 1.1004 -0.3361 0.7964 0.036 Uiso 1 1 calc R U . . .
C29 C 0.9537(4) -0.3168(4) 0.8733(4) 0.0298(12) Uani 1 1 d . U . . .
H29 H 0.9567 -0.3731 0.9197 0.036 Uiso 1 1 calc R U . . .
C30 C 0.8631(4) -0.2557(3) 0.8766(3) 0.0260(11) Uani 1 1 d . U . . .
H30 H 0.8047 -0.2718 0.9254 0.031 Uiso 1 1 calc R U . . .
Br1A Br 0.59712(5) 0.31292(4) 0.88462(4) 0.03390(16) Uani 1 1 d . U . . .
Ni1A Ni 0.66397(5) 0.44675(4) 0.76547(4) 0.02392(16) Uani 1 1 d . U . . .
N1A N 0.8497(3) 0.5476(3) 0.6392(3) 0.0229(9) Uani 1 1 d . U . . .
N2A N 0.7649(3) 0.4952(3) 0.5869(3) 0.0231(9) Uani 1 1 d . U . . .
N3A N 0.6171(4) 0.4320(3) 0.6778(3) 0.0251(9) Uani 1 1 d . U . . .
N4A N 0.7882(4) 0.4198(3) 0.8859(3) 0.0262(9) Uani 1 1 d . U . . .
N5A N 0.6452(3) 0.5187(3) 0.8933(3) 0.0228(8) Uani 1 1 d . U . . .
N6A N 0.5388(3) 0.5472(3) 0.8047(3) 0.0239(9) Uani 1 1 d . U . . .
C1A C 0.7715(4) 0.4984(3) 0.6646(3) 0.0241(10) Uani 1 1 d . U . . .
C2A C 0.8905(4) 0.5790(3) 0.5458(3) 0.0216(10) Uani 1 1 d . U . . .
C3A C 0.9696(4) 0.6333(4) 0.4914(4) 0.0274(11) Uani 1 1 d . U . . .
H3A H 1.0074 0.6528 0.5151 0.033 Uiso 1 1 calc R U . . .
C4A C 0.9887(4) 0.6566(4) 0.3994(4) 0.0319(12) Uani 1 1 d . U . . .
H4A H 1.0405 0.6933 0.3602 0.038 Uiso 1 1 calc R U . . .
C5A C 0.9327(4) 0.6270(4) 0.3639(4) 0.0296(11) Uani 1 1 d . U . . .
H5A H 0.9472 0.6452 0.3019 0.036 Uiso 1 1 calc R U . . .
C6A C 0.8550(4) 0.5702(4) 0.4193(3) 0.0270(11) Uani 1 1 d . U . . .
H6A H 0.8179 0.5497 0.3960 0.032 Uiso 1 1 calc R U . . .
C7A C 0.8366(4) 0.5465(3) 0.5108(3) 0.0244(10) Uani 1 1 d . U . . .
C8A C 0.8852(5) 0.5747(4) 0.6963(4) 0.0321(12) Uani 1 1 d . U . . .
H8AA H 0.9532 0.5953 0.6632 0.039 Uiso 1 1 calc R U . . .
H8AB H 0.8940 0.5213 0.7486 0.039 Uiso 1 1 calc R U . . .
C9A C 0.8128(5) 0.6482(4) 0.7268(4) 0.0366(13) Uani 1 1 d . U . . .
H9A H 0.8305 0.6638 0.7665 0.044 Uiso 1 1 calc R U . . .
C10A C 0.7266(5) 0.6940(4) 0.7042(4) 0.0401(14) Uani 1 1 d . U . . .
H10C H 0.7050 0.6813 0.6647 0.048 Uiso 1 1 calc R U . . .
H10D H 0.6871 0.7390 0.7278 0.048 Uiso 1 1 calc R U . . .
C11A C 0.6813(4) 0.4540(3) 0.5942(4) 0.0261(11) Uani 1 1 d . U . . .
C12A C 0.6691(5) 0.4364(4) 0.5267(4) 0.0333(13) Uani 1 1 d . U . . .
H12A H 0.7184 0.4492 0.4707 0.040 Uiso 1 1 calc R U . . .
C13A C 0.5800(6) 0.3985(5) 0.5444(4) 0.0456(17) Uani 1 1 d . U . . .
H13A H 0.5682 0.3861 0.5000 0.055 Uiso 1 1 calc R U . . .
C14A C 0.5099(5) 0.3797(4) 0.6283(4) 0.0382(14) Uani 1 1 d . U . . .
H14A H 0.4490 0.3561 0.6408 0.046 Uiso 1 1 calc R U . . .
C15A C 0.5308(4) 0.3960(4) 0.6935(4) 0.0291(11) Uani 1 1 d . U . . .
H15A H 0.4839 0.3818 0.7506 0.035 Uiso 1 1 calc R U . . .
C16A C 0.7076(4) 0.4593(3) 0.8501(3) 0.0235(10) Uani 1 1 d . U . . .
C17A C 0.7832(4) 0.4559(3) 0.9501(3) 0.0257(10) Uani 1 1 d . U . . .
C18A C 0.8533(5) 0.4404(4) 0.9975(4) 0.0294(11) Uani 1 1 d . U . . .
H18A H 0.9148 0.3994 0.9916 0.035 Uiso 1 1 calc R U . . .
C19A C 0.8274(5) 0.4893(3) 1.0549(3) 0.0277(11) Uani 1 1 d . U . . .
H19A H 0.8729 0.4819 1.0876 0.033 Uiso 1 1 calc R U . . .
C20A C 0.7348(4) 0.5487(3) 1.0639(3) 0.0264(11) Uani 1 1 d . U . . .
H20A H 0.7187 0.5788 1.1042 0.032 Uiso 1 1 calc R U . . .
C21A C 0.6649(4) 0.5652(3) 1.0152(3) 0.0262(11) Uani 1 1 d . U . . .
H21A H 0.6030 0.6056 1.0215 0.031 Uiso 1 1 calc R U . . .
C22A C 0.6926(4) 0.5179(3) 0.9561(3) 0.0235(10) Uani 1 1 d . U . . .
C23A C 0.8686(5) 0.3479(4) 0.8630(4) 0.0313(12) Uani 1 1 d . U . . .
H23C H 0.9371 0.3655 0.8478 0.038 Uiso 1 1 calc R U . . .
H23D H 0.8621 0.3425 0.8104 0.038 Uiso 1 1 calc R U . . .
C24A C 0.8618(6) 0.2565(4) 0.9376(4) 0.0431(15) Uani 1 1 d . U . . .
H24A H 0.7998 0.2314 0.9592 0.052 Uiso 1 1 calc R U . . .
C25A C 0.9381(8) 0.2101(5) 0.9741(6) 0.067(2) Uani 1 1 d . U . . .
H25C H 1.0010 0.2335 0.9538 0.080 Uiso 1 1 calc R U . . .
H25D H 0.9294 0.1536 1.0202 0.080 Uiso 1 1 calc R U . . .
C26A C 0.5545(4) 0.5678(3) 0.8687(3) 0.0230(10) Uani 1 1 d . U . . .
C27A C 0.4860(4) 0.6323(3) 0.9045(3) 0.0232(10) Uani 1 1 d . U . . .
H27A H 0.4970 0.6444 0.9495 0.028 Uiso 1 1 calc R U . . .
C28A C 0.4014(4) 0.6774(4) 0.8705(4) 0.0309(12) Uani 1 1 d . U . . .
H28A H 0.3546 0.7213 0.8924 0.037 Uiso 1 1 calc R U . . .
C29A C 0.3855(5) 0.6582(4) 0.8046(4) 0.0308(12) Uani 1 1 d . U . . .
H29A H 0.3286 0.6888 0.7815 0.037 Uiso 1 1 calc R U . . .
C30A C 0.4557(4) 0.5926(4) 0.7733(3) 0.0270(11) Uani 1 1 d . U . . .
H30A H 0.4450 0.5794 0.7289 0.032 Uiso 1 1 calc R U . . .
Br2 Br 0.29873(5) 0.77230(5) 0.58396(4) 0.0374(2) Uani 0.9434(19) 1 d . . P A 1
Br2B Br 0.3375(8) 0.5345(8) 0.6779(7) 0.038(3) Uani 0.0566(19) 1 d . . P A 2
Br3 Br 1.12108(7) 0.43972(6) 0.79559(6) 0.0441(3) Uani 0.765(2) 1 d . . P B 1
Br3B Br 1.1259(3) 0.6382(3) 0.6161(3) 0.0773(14) Uani 0.235(2) 1 d . . P B 2
Cl1 Cl 1.0632(10) 0.1318(6) 0.8032(7) 0.0546(16) Uani 0.64(4) 1 d . U P C 1
Cl1B Cl 1.050(2) 0.1232(16) 0.8087(14) 0.080(5) Uani 0.36(4) 1 d . U P C 2
Cl2 Cl 1.1140(7) -0.0502(4) 0.7847(6) 0.065(2) Uani 0.64(4) 1 d . U P C 1
Cl2B Cl 1.149(3) -0.0404(8) 0.7713(13) 0.118(6) Uani 0.36(4) 1 d D U P C 2
C31 C 1.1263(7) 0.0758(7) 0.7268(6) 0.087(3) Uani 1 1 d D U . . .
H31A H 1.1998 0.0841 0.7029 0.105 Uiso 1 1 calc R U . C 1
H31B H 1.0950 0.1015 0.6773 0.105 Uiso 1 1 calc R U . C 1
Cl3 Cl 0.59946(14) 0.67922(12) 0.51987(14) 0.0543(5) Uani 1 1 d . U . . .
Cl4 Cl 0.66395(18) 0.84598(16) 0.49802(14) 0.0725(7) Uani 1 1 d . U . . .
C32 C 0.5610(5) 0.7792(4) 0.5459(5) 0.0435(15) Uani 1 1 d . U . . .
H32A H 0.5396 0.7630 0.6106 0.052 Uiso 1 1 calc R U . . .
H32B H 0.5013 0.8147 0.5236 0.052 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 Ni1 2.3652(9) . ?
Ni1 N3 2.211(4) . ?
Ni1 N6 1.938(4) . ?
Ni1 C1 1.827(5) . ?
Ni1 C16 1.874(5) . ?
N1 C1 1.351(6) . ?
N1 C2 1.388(7) . ?
N1 C8 1.486(7) . ?
N2 C1 1.381(6) . ?
N2 C7 1.422(6) . ?
N2 C11 1.423(6) . ?
N3 C11 1.343(6) . ?
N3 C15 1.339(7) . ?
N4 C16 1.333(6) . ?
N4 C17 1.394(6) . ?
N4 C23 1.471(6) . ?
N5 C16 1.380(6) . ?
N5 C22 1.398(6) . ?
N5 C26 1.409(6) . ?
N6 C26 1.347(6) . ?
N6 C30 1.345(6) . ?
C2 C3 1.392(7) . ?
C2 C7 1.385(7) . ?
C3 H3 0.9300 . ?
C3 C4 1.388(8) . ?
C4 H4 0.9300 . ?
C4 C5 1.385(8) . ?
C5 H5 0.9300 . ?
C5 C6 1.380(8) . ?
C6 H6 0.9300 . ?
C6 C7 1.395(7) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C9 1.512(8) . ?
C9 H9 0.9300 . ?
C9 C10 1.297(9) . ?
C10 H10A 0.9300 . ?
C10 H10B 0.9300 . ?
C11 C12 1.388(7) . ?
C12 H12 0.9300 . ?
C12 C13 1.378(8) . ?
C13 H13 0.9300 . ?
C13 C14 1.398(8) . ?
C14 H14 0.9300 . ?
C14 C15 1.378(8) . ?
C15 H15 0.9300 . ?
C17 C18 1.382(7) . ?
C17 C22 1.393(7) . ?
C18 H18 0.9300 . ?
C18 C19 1.374(8) . ?
C19 H19 0.9300 . ?
C19 C20 1.402(9) . ?
C20 H20 0.9300 . ?
C20 C21 1.394(7) . ?
C21 H21 0.9300 . ?
C21 C22 1.382(7) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 C24 1.515(8) . ?
C24 H24 0.9300 . ?
C24 C25 1.296(9) . ?
C25 H25A 0.9300 . ?
C25 H25B 0.9300 . ?
C26 C27 1.371(7) . ?
C27 H27 0.9300 . ?
C27 C28 1.391(7) . ?
C28 H28 0.9300 . ?
C28 C29 1.373(7) . ?
C29 H29 0.9300 . ?
C29 C30 1.372(8) . ?
C30 H30 0.9300 . ?
Br1A Ni1A 2.3983(9) . ?
Ni1A N3A 1.934(4) . ?
Ni1A N6A 2.160(4) . ?
Ni1A C1A 1.874(5) . ?
Ni1A C16A 1.838(5) . ?
N1A C1A 1.346(6) . ?
N1A C2A 1.398(6) . ?
N1A C8A 1.470(7) . ?
N2A C1A 1.377(6) . ?
N2A C7A 1.407(6) . ?
N2A C11A 1.417(6) . ?
N3A C11A 1.339(6) . ?
N3A C15A 1.351(6) . ?
N4A C16A 1.340(7) . ?
N4A C17A 1.408(6) . ?
N4A C23A 1.456(7) . ?
N5A C16A 1.379(6) . ?
N5A C22A 1.427(6) . ?
N5A C26A 1.393(7) . ?
N6A C26A 1.355(6) . ?
N6A C30A 1.340(7) . ?
C2A C3A 1.390(7) . ?
C2A C7A 1.395(7) . ?
C3A H3A 0.9300 . ?
C3A C4A 1.393(8) . ?
C4A H4A 0.9300 . ?
C4A C5A 1.393(8) . ?
C5A H5A 0.9300 . ?
C5A C6A 1.401(7) . ?
C6A H6A 0.9300 . ?
C6A C7A 1.384(7) . ?
C8A H8AA 0.9700 . ?
C8A H8AB 0.9700 . ?
C8A C9A 1.482(9) . ?
C9A H9A 0.9300 . ?
C9A C10A 1.315(9) . ?
C10A H10C 0.9300 . ?
C10A H10D 0.9300 . ?
C11A C12A 1.362(8) . ?
C12A H12A 0.9300 . ?
C12A C13A 1.395(8) . ?
C13A H13A 0.9300 . ?
C13A C14A 1.374(8) . ?
C14A H14A 0.9300 . ?
C14A C15A 1.371(8) . ?
C15A H15A 0.9300 . ?
C17A C18A 1.376(8) . ?
C17A C22A 1.382(8) . ?
C18A H18A 0.9300 . ?
C18A C19A 1.396(7) . ?
C19A H19A 0.9300 . ?
C19A C20A 1.382(8) . ?
C20A H20A 0.9300 . ?
C20A C21A 1.386(8) . ?
C21A H21A 0.9300 . ?
C21A C22A 1.395(7) . ?
C23A H23C 0.9700 . ?
C23A H23D 0.9700 . ?
C23A C24A 1.499(8) . ?
C24A H24A 0.9300 . ?
C24A C25A 1.308(11) . ?
C25A H25C 0.9300 . ?
C25A H25D 0.9300 . ?
C26A C27A 1.397(7) . ?
C27A H27A 0.9300 . ?
C27A C28A 1.378(8) . ?
C28A H28A 0.9300 . ?
C28A C29A 1.376(8) . ?
C29A H29A 0.9300 . ?
C29A C30A 1.381(8) . ?
C30A H30A 0.9300 . ?
Cl1 C31 1.738(14) . ?
Cl1B C31 1.75(2) . ?
Cl2 C31 1.886(12) . ?
Cl2B C31 1.6995(11) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
Cl3 C32 1.748(7) . ?
Cl4 C32 1.760(6) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 Ni1 Br1 97.14(10) . . ?
N6 Ni1 Br1 94.52(12) . . ?
N6 Ni1 N3 101.78(17) . . ?
C1 Ni1 Br1 84.95(14) . . ?
C1 Ni1 N3 79.10(19) . . ?
C1 Ni1 N6 179.02(19) . . ?
C1 Ni1 C16 97.3(2) . . ?
C16 Ni1 Br1 157.40(15) . . ?
C16 Ni1 N3 105.37(18) . . ?
C16 Ni1 N6 82.93(19) . . ?
C1 N1 C2 111.2(4) . . ?
C1 N1 C8 123.1(4) . . ?
C2 N1 C8 125.7(4) . . ?
C1 N2 C7 110.2(4) . . ?
C1 N2 C11 118.1(4) . . ?
C7 N2 C11 131.7(4) . . ?
C11 N3 Ni1 110.8(3) . . ?
C15 N3 Ni1 131.5(4) . . ?
C15 N3 C11 117.6(5) . . ?
C16 N4 C17 110.9(4) . . ?
C16 N4 C23 127.1(4) . . ?
C17 N4 C23 121.4(4) . . ?
C16 N5 C22 111.0(4) . . ?
C16 N5 C26 116.8(4) . . ?
C22 N5 C26 131.9(4) . . ?
C26 N6 Ni1 115.3(3) . . ?
C30 N6 Ni1 126.8(3) . . ?
C30 N6 C26 117.8(4) . . ?
N1 C1 Ni1 134.8(4) . . ?
N1 C1 N2 105.8(4) . . ?
N2 C1 Ni1 119.4(4) . . ?
N1 C2 C3 130.0(5) . . ?
C7 C2 N1 107.8(5) . . ?
C7 C2 C3 122.2(5) . . ?
C2 C3 H3 121.6 . . ?
C4 C3 C2 116.8(5) . . ?
C4 C3 H3 121.6 . . ?
C3 C4 H4 119.7 . . ?
C5 C4 C3 120.7(5) . . ?
C5 C4 H4 119.7 . . ?
C4 C5 H5 118.6 . . ?
C6 C5 C4 122.8(5) . . ?
C6 C5 H5 118.6 . . ?
C5 C6 H6 121.6 . . ?
C5 C6 C7 116.7(5) . . ?
C7 C6 H6 121.6 . . ?
C2 C7 N2 105.0(4) . . ?
C2 C7 C6 120.7(5) . . ?
C6 C7 N2 134.2(5) . . ?
N1 C8 H8A 109.3 . . ?
N1 C8 H8B 109.3 . . ?
N1 C8 C9 111.6(5) . . ?
H8A C8 H8B 108.0 . . ?
C9 C8 H8A 109.3 . . ?
C9 C8 H8B 109.3 . . ?
C8 C9 H9 117.9 . . ?
C10 C9 C8 124.2(7) . . ?
C10 C9 H9 117.9 . . ?
C9 C10 H10A 120.0 . . ?
C9 C10 H10B 120.0 . . ?
H10A C10 H10B 120.0 . . ?
N3 C11 N2 112.6(4) . . ?
N3 C11 C12 123.4(5) . . ?
C12 C11 N2 124.0(5) . . ?
C11 C12 H12 121.3 . . ?
C13 C12 C11 117.4(5) . . ?
C13 C12 H12 121.3 . . ?
C12 C13 H13 119.6 . . ?
C12 C13 C14 120.7(5) . . ?
C14 C13 H13 119.6 . . ?
C13 C14 H14 121.5 . . ?
C15 C14 C13 117.0(5) . . ?
C15 C14 H14 121.5 . . ?
N3 C15 C14 123.9(5) . . ?
N3 C15 H15 118.1 . . ?
C14 C15 H15 118.1 . . ?
N4 C16 Ni1 140.6(4) . . ?
N4 C16 N5 105.9(4) . . ?
N5 C16 Ni1 113.3(3) . . ?
C18 C17 N4 131.2(5) . . ?
C18 C17 C22 121.4(5) . . ?
C22 C17 N4 107.5(4) . . ?
C17 C18 H18 121.2 . . ?
C19 C18 C17 117.5(5) . . ?
C19 C18 H18 121.2 . . ?
C18 C19 H19 119.5 . . ?
C18 C19 C20 121.1(5) . . ?
C20 C19 H19 119.5 . . ?
C19 C20 H20 119.1 . . ?
C21 C20 C19 121.8(5) . . ?
C21 C20 H20 119.1 . . ?
C20 C21 H21 121.9 . . ?
C22 C21 C20 116.2(5) . . ?
C22 C21 H21 121.9 . . ?
C17 C22 N5 104.7(4) . . ?
C21 C22 N5 133.3(5) . . ?
C21 C22 C17 122.0(5) . . ?
N4 C23 H23A 109.3 . . ?
N4 C23 H23B 109.3 . . ?
N4 C23 C24 111.6(5) . . ?
H23A C23 H23B 108.0 . . ?
C24 C23 H23A 109.3 . . ?
C24 C23 H23B 109.3 . . ?
C23 C24 H24 116.4 . . ?
C25 C24 C23 127.2(5) . . ?
C25 C24 H24 116.4 . . ?
C24 C25 H25A 120.0 . . ?
C24 C25 H25B 120.0 . . ?
H25A C25 H25B 120.0 . . ?
N6 C26 N5 111.5(4) . . ?
N6 C26 C27 123.6(4) . . ?
C27 C26 N5 124.9(4) . . ?
C26 C27 H27 121.3 . . ?
C26 C27 C28 117.3(5) . . ?
C28 C27 H27 121.3 . . ?
C27 C28 H28 120.1 . . ?
C29 C28 C27 119.7(5) . . ?
C29 C28 H28 120.1 . . ?
C28 C29 H29 120.3 . . ?
C30 C29 C28 119.4(5) . . ?
C30 C29 H29 120.3 . . ?
N6 C30 C29 122.0(5) . . ?
N6 C30 H30 119.0 . . ?
C29 C30 H30 119.0 . . ?
N3A Ni1A Br1A 94.27(12) . . ?
N3A Ni1A N6A 100.28(18) . . ?
N6A Ni1A Br1A 97.49(11) . . ?
C1A Ni1A Br1A 148.89(16) . . ?
C1A Ni1A N3A 82.9(2) . . ?
C1A Ni1A N6A 113.53(19) . . ?
C16A Ni1A Br1A 84.91(14) . . ?
C16A Ni1A N3A 179.18(19) . . ?
C16A Ni1A N6A 79.8(2) . . ?
C16A Ni1A C1A 97.8(2) . . ?
C1A N1A C2A 110.4(4) . . ?
C1A N1A C8A 127.6(4) . . ?
C2A N1A C8A 121.7(4) . . ?
C1A N2A C7A 111.4(4) . . ?
C1A N2A C11A 117.2(4) . . ?
C7A N2A C11A 130.8(4) . . ?
C11A N3A Ni1A 115.9(4) . . ?
C11A N3A C15A 117.1(5) . . ?
C15A N3A Ni1A 126.8(4) . . ?
C16A N4A C17A 110.6(4) . . ?
C16A N4A C23A 124.6(5) . . ?
C17A N4A C23A 124.8(5) . . ?
C16A N5A C22A 109.1(4) . . ?
C16A N5A C26A 118.3(4) . . ?
C26A N5A C22A 132.6(4) . . ?
C26A N6A Ni1A 110.9(4) . . ?
C30A N6A Ni1A 130.7(4) . . ?
C30A N6A C26A 118.3(5) . . ?
N1A C1A Ni1A 140.8(4) . . ?
N1A C1A N2A 105.9(4) . . ?
N2A C1A Ni1A 112.9(3) . . ?
C3A C2A N1A 129.7(5) . . ?
C3A C2A C7A 122.4(5) . . ?
C7A C2A N1A 108.0(4) . . ?
C2A C3A H3A 122.2 . . ?
C2A C3A C4A 115.7(5) . . ?
C4A C3A H3A 122.2 . . ?
C3A C4A H4A 118.9 . . ?
C3A C4A C5A 122.2(5) . . ?
C5A C4A H4A 118.9 . . ?
C4A C5A H5A 119.2 . . ?
C4A C5A C6A 121.6(5) . . ?
C6A C5A H5A 119.2 . . ?
C5A C6A H6A 121.9 . . ?
C7A C6A C5A 116.2(5) . . ?
C7A C6A H6A 121.9 . . ?
C2A C7A N2A 104.3(4) . . ?
C6A C7A N2A 133.7(5) . . ?
C6A C7A C2A 121.9(5) . . ?
N1A C8A H8AA 108.7 . . ?
N1A C8A H8AB 108.7 . . ?
N1A C8A C9A 114.2(5) . . ?
H8AA C8A H8AB 107.6 . . ?
C9A C8A H8AA 108.7 . . ?
C9A C8A H8AB 108.7 . . ?
C8A C9A H9A 116.2 . . ?
C10A C9A C8A 127.6(5) . . ?
C10A C9A H9A 116.2 . . ?
C9A C10A H10C 120.0 . . ?
C9A C10A H10D 120.0 . . ?
H10C C10A H10D 120.0 . . ?
N3A C11A N2A 110.7(5) . . ?
N3A C11A C12A 124.3(5) . . ?
C12A C11A N2A 125.0(5) . . ?
C11A C12A H12A 121.2 . . ?
C11A C12A C13A 117.5(5) . . ?
C13A C12A H12A 121.2 . . ?
C12A C13A H13A 120.4 . . ?
C14A C13A C12A 119.3(6) . . ?
C14A C13A H13A 120.4 . . ?
C13A C14A H14A 120.4 . . ?
C15A C14A C13A 119.2(5) . . ?
C15A C14A H14A 120.4 . . ?
N3A C15A C14A 122.4(5) . . ?
N3A C15A H15A 118.8 . . ?
C14A C15A H15A 118.8 . . ?
N4A C16A Ni1A 134.7(4) . . ?
N4A C16A N5A 107.2(4) . . ?
N5A C16A Ni1A 118.1(4) . . ?
C18A C17A N4A 130.0(5) . . ?
C18A C17A C22A 122.9(5) . . ?
C22A C17A N4A 107.0(5) . . ?
C17A C18A H18A 121.8 . . ?
C17A C18A C19A 116.5(5) . . ?
C19A C18A H18A 121.8 . . ?
C18A C19A H19A 119.6 . . ?
C20A C19A C18A 120.8(5) . . ?
C20A C19A H19A 119.6 . . ?
C19A C20A H20A 118.7 . . ?
C19A C20A C21A 122.7(5) . . ?
C21A C20A H20A 118.7 . . ?
C20A C21A H21A 121.9 . . ?
C20A C21A C22A 116.2(5) . . ?
C22A C21A H21A 121.9 . . ?
C17A C22A N5A 106.1(4) . . ?
C17A C22A C21A 120.8(5) . . ?
C21A C22A N5A 133.1(5) . . ?
N4A C23A H23C 109.0 . . ?
N4A C23A H23D 109.0 . . ?
N4A C23A C24A 113.1(5) . . ?
H23C C23A H23D 107.8 . . ?
C24A C23A H23C 109.0 . . ?
C24A C23A H23D 109.0 . . ?
C23A C24A H24A 118.1 . . ?
C25A C24A C23A 123.8(7) . . ?
C25A C24A H24A 118.1 . . ?
C24A C25A H25C 120.0 . . ?
C24A C25A H25D 120.0 . . ?
H25C C25A H25D 120.0 . . ?
N5A C26A C27A 124.5(5) . . ?
N6A C26A N5A 112.9(4) . . ?
N6A C26A C27A 122.5(5) . . ?
C26A C27A H27A 121.3 . . ?
C28A C27A C26A 117.3(5) . . ?
C28A C27A H27A 121.3 . . ?
C27A C28A H28A 119.6 . . ?
C29A C28A C27A 120.7(5) . . ?
C29A C28A H28A 119.6 . . ?
C28A C29A H29A 120.7 . . ?
C28A C29A C30A 118.6(6) . . ?
C30A C29A H29A 120.7 . . ?
N6A C30A C29A 122.5(5) . . ?
N6A C30A H30A 118.8 . . ?
C29A C30A H30A 118.8 . . ?
Cl1 C31 Cl2 109.5(6) . . ?
Cl1 C31 H31A 109.8 . . ?
Cl1 C31 H31B 109.8 . . ?
Cl2 C31 H31A 109.8 . . ?
Cl2 C31 H31B 109.8 . . ?
Cl2B C31 Cl1B 111.7(10) . . ?
H31A C31 H31B 108.2 . . ?
Cl3 C32 Cl4 111.1(4) . . ?
Cl3 C32 H32A 109.4 . . ?
Cl3 C32 H32B 109.4 . . ?
Cl4 C32 H32A 109.4 . . ?
Cl4 C32 H32B 109.4 . . ?
H32A C32 H32B 108.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Br1 Ni1 C1 N1 -77.8(5) . . . . ?
Br1 Ni1 C1 N2 98.5(3) . . . . ?
Br1 Ni1 C16 N4 104.1(6) . . . . ?
Br1 Ni1 C16 N5 -81.9(5) . . . . ?
Ni1 N3 C11 N2 0.5(4) . . . . ?
Ni1 N3 C11 C12 -179.6(4) . . . . ?
Ni1 N3 C15 C14 177.1(4) . . . . ?
Ni1 N6 C26 N5 5.1(5) . . . . ?
Ni1 N6 C26 C27 -175.8(4) . . . . ?
Ni1 N6 C30 C29 176.8(4) . . . . ?
N1 C2 C3 C4 -179.1(5) . . . . ?
N1 C2 C7 N2 0.7(5) . . . . ?
N1 C2 C7 C6 178.5(4) . . . . ?
N1 C8 C9 C10 132.4(7) . . . . ?
N2 C11 C12 C13 -177.6(4) . . . . ?
N3 Ni1 C1 N1 -176.1(5) . . . . ?
N3 Ni1 C1 N2 0.2(3) . . . . ?
N3 Ni1 C16 N4 -70.8(6) . . . . ?
N3 Ni1 C16 N5 103.2(3) . . . . ?
N3 C11 C12 C13 2.5(7) . . . . ?
N4 C17 C18 C19 179.6(5) . . . . ?
N4 C17 C22 N5 -0.5(5) . . . . ?
N4 C17 C22 C21 -179.8(4) . . . . ?
N4 C23 C24 C25 1.4(7) . . . . ?
N5 C26 C27 C28 177.9(5) . . . . ?
N6 Ni1 C16 N4 -171.1(6) . . . . ?
N6 Ni1 C16 N5 2.9(3) . . . . ?
N6 C26 C27 C28 -1.2(8) . . . . ?
C1 Ni1 C16 N4 9.8(6) . . . . ?
C1 Ni1 C16 N5 -176.2(3) . . . . ?
C1 N1 C2 C3 177.9(5) . . . . ?
C1 N1 C2 C7 -1.6(6) . . . . ?
C1 N1 C8 C9 106.1(6) . . . . ?
C1 N2 C7 C2 0.4(5) . . . . ?
C1 N2 C7 C6 -177.0(5) . . . . ?
C1 N2 C11 N3 -0.3(6) . . . . ?
C1 N2 C11 C12 179.8(4) . . . . ?
C2 N1 C1 Ni1 178.5(4) . . . . ?
C2 N1 C1 N2 1.8(5) . . . . ?
C2 N1 C8 C9 -74.1(7) . . . . ?
C2 C3 C4 C5 0.0(7) . . . . ?
C3 C2 C7 N2 -178.9(4) . . . . ?
C3 C2 C7 C6 -1.1(7) . . . . ?
C3 C4 C5 C6 0.2(8) . . . . ?
C4 C5 C6 C7 -0.8(7) . . . . ?
C5 C6 C7 N2 178.3(5) . . . . ?
C5 C6 C7 C2 1.2(7) . . . . ?
C7 N2 C1 Ni1 -178.7(3) . . . . ?
C7 N2 C1 N1 -1.4(5) . . . . ?
C7 N2 C11 N3 177.9(4) . . . . ?
C7 N2 C11 C12 -2.0(7) . . . . ?
C7 C2 C3 C4 0.4(7) . . . . ?
C8 N1 C1 Ni1 -1.7(7) . . . . ?
C8 N1 C1 N2 -178.3(4) . . . . ?
C8 N1 C2 C3 -1.9(8) . . . . ?
C8 N1 C2 C7 178.5(4) . . . . ?
C11 N2 C1 Ni1 0.0(5) . . . . ?
C11 N2 C1 N1 177.2(4) . . . . ?
C11 N2 C7 C2 -177.9(4) . . . . ?
C11 N2 C7 C6 4.7(8) . . . . ?
C11 N3 C15 C14 1.1(7) . . . . ?
C11 C12 C13 C14 -0.4(7) . . . . ?
C12 C13 C14 C15 -1.1(7) . . . . ?
C13 C14 C15 N3 0.9(8) . . . . ?
C15 N3 C11 N2 177.3(4) . . . . ?
C15 N3 C11 C12 -2.8(7) . . . . ?
C16 Ni1 C1 N1 79.6(5) . . . . ?
C16 Ni1 C1 N2 -104.1(4) . . . . ?
C16 N4 C17 C18 179.7(5) . . . . ?
C16 N4 C17 C22 0.9(6) . . . . ?
C16 N4 C23 C24 80.0(6) . . . . ?
C16 N5 C22 C17 0.0(5) . . . . ?
C16 N5 C22 C21 179.2(5) . . . . ?
C16 N5 C26 N6 -2.7(6) . . . . ?
C16 N5 C26 C27 178.1(5) . . . . ?
C17 N4 C16 Ni1 173.5(5) . . . . ?
C17 N4 C16 N5 -0.8(5) . . . . ?
C17 N4 C23 C24 -90.2(5) . . . . ?
C17 C18 C19 C20 1.6(8) . . . . ?
C18 C17 C22 N5 -179.5(5) . . . . ?
C18 C17 C22 C21 1.3(8) . . . . ?
C18 C19 C20 C21 -1.0(8) . . . . ?
C19 C20 C21 C22 0.4(8) . . . . ?
C20 C21 C22 N5 -179.6(5) . . . . ?
C20 C21 C22 C17 -0.6(7) . . . . ?
C22 N5 C16 Ni1 -175.6(3) . . . . ?
C22 N5 C16 N4 0.5(5) . . . . ?
C22 N5 C26 N6 170.5(5) . . . . ?
C22 N5 C26 C27 -8.6(8) . . . . ?
C22 C17 C18 C19 -1.7(8) . . . . ?
C23 N4 C16 Ni1 2.4(9) . . . . ?
C23 N4 C16 N5 -171.9(4) . . . . ?
C23 N4 C17 C18 -8.7(8) . . . . ?
C23 N4 C17 C22 172.5(4) . . . . ?
C26 N5 C16 Ni1 -0.9(5) . . . . ?
C26 N5 C16 N4 175.1(4) . . . . ?
C26 N5 C22 C17 -173.5(5) . . . . ?
C26 N5 C22 C21 5.6(9) . . . . ?
C26 N6 C30 C29 -2.1(8) . . . . ?
C26 C27 C28 C29 -2.0(8) . . . . ?
C27 C28 C29 C30 3.1(8) . . . . ?
C28 C29 C30 N6 -1.0(8) . . . . ?
C30 N6 C26 N5 -175.9(4) . . . . ?
C30 N6 C26 C27 3.2(7) . . . . ?
Br1A Ni1A C1A N1A -105.8(6) . . . . ?
Br1A Ni1A C1A N2A 83.8(5) . . . . ?
Br1A Ni1A C16A N4A 78.8(5) . . . . ?
Br1A Ni1A C16A N5A -97.5(3) . . . . ?
Ni1A N3A C11A N2A -7.6(6) . . . . ?
Ni1A N3A C11A C12A 170.5(5) . . . . ?
Ni1A N3A C15A C14A -173.0(5) . . . . ?
Ni1A N6A C26A N5A -0.8(4) . . . . ?
Ni1A N6A C26A C27A 178.7(3) . . . . ?
Ni1A N6A C30A C29A -177.0(4) . . . . ?
N1A C2A C3A C4A -176.8(5) . . . . ?
N1A C2A C7A N2A -0.5(5) . . . . ?
N1A C2A C7A C6A 176.3(5) . . . . ?
N1A C8A C9A C10A -4.5(8) . . . . ?
N2A C11A C12A C13A -177.7(6) . . . . ?
N3A Ni1A C1A N1A 167.6(6) . . . . ?
N3A Ni1A C1A N2A -2.8(4) . . . . ?
N3A C11A C12A C13A 4.4(9) . . . . ?
N4A C17A C18A C19A 178.0(5) . . . . ?
N4A C17A C22A N5A -0.8(5) . . . . ?
N4A C17A C22A C21A 179.5(4) . . . . ?
N4A C23A C24A C25A -121.5(7) . . . . ?
N5A C26A C27A C28A 177.8(4) . . . . ?
N6A Ni1A C1A N1A 69.4(7) . . . . ?
N6A Ni1A C1A N2A -101.0(4) . . . . ?
N6A Ni1A C16A N4A 177.4(5) . . . . ?
N6A Ni1A C16A N5A 1.1(3) . . . . ?
N6A C26A C27A C28A -1.7(7) . . . . ?
C1A Ni1A C16A N4A -70.0(5) . . . . ?
C1A Ni1A C16A N5A 113.7(4) . . . . ?
C1A N1A C2A C3A 178.5(5) . . . . ?
C1A N1A C2A C7A -1.1(6) . . . . ?
C1A N1A C8A C9A -73.2(7) . . . . ?
C1A N2A C7A C2A 2.0(6) . . . . ?
C1A N2A C7A C6A -174.3(6) . . . . ?
C1A N2A C11A N3A 5.4(6) . . . . ?
C1A N2A C11A C12A -172.7(5) . . . . ?
C2A N1A C1A Ni1A -168.6(5) . . . . ?
C2A N1A C1A N2A 2.3(6) . . . . ?
C2A N1A C8A C9A 100.8(6) . . . . ?
C2A C3A C4A C5A -0.5(8) . . . . ?
C3A C2A C7A N2A 179.9(5) . . . . ?
C3A C2A C7A C6A -3.3(8) . . . . ?
C3A C4A C5A C6A -1.2(9) . . . . ?
C4A C5A C6A C7A 0.7(8) . . . . ?
C5A C6A C7A N2A 177.2(5) . . . . ?
C5A C6A C7A C2A 1.5(8) . . . . ?
C7A N2A C1A Ni1A 171.1(3) . . . . ?
C7A N2A C1A N1A -2.7(6) . . . . ?
C7A N2A C11A N3A -164.4(5) . . . . ?
C7A N2A C11A C12A 17.5(9) . . . . ?
C7A C2A C3A C4A 2.7(8) . . . . ?
C8A N1A C1A Ni1A 6.0(9) . . . . ?
C8A N1A C1A N2A 176.9(5) . . . . ?
C8A N1A C2A C3A 3.5(8) . . . . ?
C8A N1A C2A C7A -176.1(5) . . . . ?
C11A N2A C1A Ni1A -0.6(6) . . . . ?
C11A N2A C1A N1A -174.3(4) . . . . ?
C11A N2A C7A C2A 172.2(5) . . . . ?
C11A N2A C7A C6A -4.1(10) . . . . ?
C11A N3A C15A C14A 1.8(8) . . . . ?
C11A C12A C13A C14A -0.8(10) . . . . ?
C12A C13A C14A C15A -2.0(10) . . . . ?
C13A C14A C15A N3A 1.5(10) . . . . ?
C15A N3A C11A N2A 176.9(4) . . . . ?
C15A N3A C11A C12A -4.9(8) . . . . ?
C16A Ni1A C1A N1A -12.7(7) . . . . ?
C16A Ni1A C1A N2A 176.8(4) . . . . ?
C16A N4A C17A C18A -174.4(5) . . . . ?
C16A N4A C17A C22A 2.4(5) . . . . ?
C16A N4A C23A C24A -110.2(6) . . . . ?
C16A N5A C22A C17A -1.0(5) . . . . ?
C16A N5A C22A C21A 178.6(5) . . . . ?
C16A N5A C26A N6A 1.8(6) . . . . ?
C16A N5A C26A C27A -177.8(4) . . . . ?
C17A N4A C16A Ni1A -179.6(4) . . . . ?
C17A N4A C16A N5A -3.0(5) . . . . ?
C17A N4A C23A C24A 68.4(7) . . . . ?
C17A C18A C19A C20A 1.1(7) . . . . ?
C18A C17A C22A N5A 176.3(5) . . . . ?
C18A C17A C22A C21A -3.3(8) . . . . ?
C18A C19A C20A C21A -2.1(8) . . . . ?
C19A C20A C21A C22A 0.4(7) . . . . ?
C20A C21A C22A N5A -177.3(5) . . . . ?
C20A C21A C22A C17A 2.3(7) . . . . ?
C22A N5A C16A Ni1A 179.7(3) . . . . ?
C22A N5A C16A N4A 2.5(5) . . . . ?
C22A N5A C26A N6A 179.6(4) . . . . ?
C22A N5A C26A C27A 0.1(8) . . . . ?
C22A C17A C18A C19A 1.5(8) . . . . ?
C23A N4A C16A Ni1A -0.9(8) . . . . ?
C23A N4A C16A N5A 175.7(4) . . . . ?
C23A N4A C17A C18A 6.9(8) . . . . ?
C23A N4A C17A C22A -176.3(4) . . . . ?
C26A N5A C16A Ni1A -1.9(5) . . . . ?
C26A N5A C16A N4A -179.2(4) . . . . ?
C26A N5A C22A C17A -179.0(5) . . . . ?
C26A N5A C22A C21A 0.6(9) . . . . ?
C26A N6A C30A C29A -0.8(7) . . . . ?
C26A C27A C28A C29A 0.7(7) . . . . ?
C27A C28A C29A C30A 0.2(8) . . . . ?
C28A C29A C30A N6A -0.2(8) . . . . ?
C30A N6A C26A N5A -177.7(4) . . . . ?
C30A N6A C26A C27A 1.8(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'



