# Electronic Supplementary Material (ESI) for Organic & Biomolecular 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. 
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data_a
_database_code_depnum_ccdc_archive 'CCDC 2278822'
loop_
_audit_author_name
_audit_author_address
"Alexander Smol'yakov"
;Nesmeyanov Institute of Organoelement Compounds of Russian Academy of Sciences
Russia
;
_audit_update_record             
;
2023-07-03 deposited with the CCDC.	2023-11-08 downloaded from the CCDC.
;
_audit_creation_date             2023-07-03
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C12 H13 Cl N2 O3'
_chemical_formula_sum            'C12 H13 Cl N2 O3'
_chemical_formula_weight         268.69
_chemical_absolute_configuration ad
_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'
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   21.160(8)
_cell_length_b                   5.022(2)
_cell_length_c                   21.185(8)
_cell_angle_alpha                90
_cell_angle_beta                 119.93(2)
_cell_angle_gamma                90
_cell_volume                     1951.0(14)
_cell_formula_units_Z            6
_cell_measurement_reflns_used    1560
_cell_measurement_temperature    120
_cell_measurement_theta_max      22.26
_cell_measurement_theta_min      2.22
_shelx_estimated_absorpt_T_max   0.994
_shelx_estimated_absorpt_T_min   0.922
_exptl_absorpt_coefficient_mu    0.295
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_correction_T_min  0.5217
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1501 before and 0.0870 after correction.
The Ratio of minimum to maximum transmission is 0.6994.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.372
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             840
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1521
_diffrn_reflns_av_unetI/netI     0.3531
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            14255
_diffrn_reflns_point_group_measured_fraction_full 0.953
_diffrn_reflns_point_group_measured_fraction_max 0.943
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         1.923
_diffrn_ambient_temperature      120
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.976
_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                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.723
_reflns_Friedel_fraction_full    0.917
_reflns_Friedel_fraction_max     0.901
_reflns_number_gt                3302
_reflns_number_total             7223
_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 V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.738
_refine_diff_density_min         -0.659
_refine_diff_density_rms         0.135
_refine_ls_abs_structure_details 
;
 Flack x determined using 613 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.31(17)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     490
_refine_ls_number_reflns         7223
_refine_ls_number_restraints     175
_refine_ls_R_factor_all          0.2453
_refine_ls_R_factor_gt           0.1480
_refine_ls_restrained_S_all      1.027
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0362P)²+11.6301P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2933
_refine_ls_wR_factor_ref         0.3466
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups, All N(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C8B) \\sim Ueq, Uanis(C4B) \\sim Ueq, Uanis(N2B) \\sim Ueq, Uanis(C5A)
\\sim Ueq, Uanis(C6A) \\sim Ueq, Uanis(C11A) \\sim Ueq, Uanis(C12A) \\sim Ueq,
Uanis(C8A) \\sim Ueq, Uanis(C9A) \\sim Ueq, Uanis(C7C) \\sim Ueq, Uanis(C6C)
\\sim Ueq, Uanis(N1C) \\sim Ueq, Uanis(C10C) \\sim Ueq: with sigma of 0.001 and
sigma for terminal atoms of 0.002
Uanis(C11C) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C3B) \\sim Ueq, Uanis(C2B) \\sim Ueq, Uanis(C1A) \\sim Ueq, Uanis(N2C)
\\sim Ueq, Uanis(C4C) \\sim Ueq: with sigma of 0.001 and sigma for terminal
atoms of 0.002
Uanis(C9B) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C12B) \\sim Ueq, Uanis(C6B) \\sim Ueq, Uanis(C1C) \\sim Ueq, Uanis(C2C)
\\sim Ueq, Uanis(C8C) \\sim Ueq, Uanis(C9C) \\sim Ueq: with sigma of 0.001 and
sigma for terminal atoms of 0.002
Uanis(O1B) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C7B) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(O2C) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
3.a Ternary CH refined with riding coordinates:
 C2A(H2AA), C4A(H4A), C2B(H2BA), C4B(H4B), C2C(H2CA), C4C(H4C)
3.b Secondary CH2 refined with riding coordinates:
 C3A(H3AA,H3AB), C5A(H5AA,H5AB), C3B(H3BA,H3BB), C5B(H5BA,H5BB), C3C(H3CA,
 H3CB), C5C(H5CA,H5CB)
3.c Aromatic/amide H refined with riding coordinates:
 N2A(H2A), C7A(H7A), C9A(H9A), C10A(H10A), N2B(H2B), C7B(H7B), C9B(H9B),
 C10B(H10B), N2C(H2C), C7C(H7C), C9C(H9C), C10C(H10C)
3.d Idealised Me refined as rotating group:
 N1A(H1AA,H1AB,H1AC), N1B(H1BA,H1BB,H1BC), N1C(H1CA,H1CB,H1CC)
;
_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
Cl1A Cl 0.7185(3) 1.6781(10) -0.1244(3) 0.0449(15) Uani 1 1 d . . . . .
O1A O 0.7262(6) 0.664(2) 0.2568(7) 0.029(3) Uani 1 1 d . . . . .
O2A O 0.7371(7) 1.058(2) 0.3140(9) 0.036(4) Uani 1 1 d . . . . .
O3A O 0.4922(6) 0.920(2) -0.0629(7) 0.023(3) Uani 1 1 d . . . . .
N1A N 0.6153(8) 1.262(3) 0.2064(8) 0.025(4) Uani 1 1 d . . . . .
H1AA H 0.581623 1.339501 0.163935 0.030 Uiso 1 1 calc R U . . .
H1AB H 0.650372 1.383149 0.233853 0.030 Uiso 1 1 calc R U . . .
H1AC H 0.593149 1.204523 0.231298 0.030 Uiso 1 1 calc R U . . .
N2A N 0.5998(8) 0.808(3) 0.0360(9) 0.032(4) Uani 1 1 d . . . . .
H2A H 0.580309 0.667645 0.044438 0.038 Uiso 1 1 calc R U . . .
C1A C 0.7091(11) 0.900(4) 0.2611(12) 0.034(5) Uani 1 1 d . U . . .
C2A C 0.6489(9) 1.033(4) 0.1903(10) 0.026(5) Uani 1 1 d . . . . .
H2AA H 0.609639 0.897592 0.164782 0.032 Uiso 1 1 calc R U . . .
C3A C 0.6782(9) 1.101(4) 0.1388(12) 0.032(5) Uani 1 1 d . . . . .
H3AA H 0.651109 1.257864 0.109185 0.038 Uiso 1 1 calc R U . . .
H3AB H 0.730003 1.154223 0.168693 0.038 Uiso 1 1 calc R U . . .
C4A C 0.6731(8) 0.880(4) 0.0874(10) 0.025(5) Uani 1 1 d . . . . .
H4A H 0.695693 0.719027 0.118418 0.030 Uiso 1 1 calc R U . . .
C5A C 0.7167(10) 0.937(4) 0.0496(10) 0.028(5) Uani 1 1 d . U . . .
H5AA H 0.764978 1.011317 0.084806 0.034 Uiso 1 1 calc R U . . .
H5AB H 0.724415 0.769878 0.029387 0.034 Uiso 1 1 calc R U . . .
C6A C 0.6748(8) 1.132(3) -0.0102(9) 0.015(4) Uani 1 1 d . U . . .
C7A C 0.7123(10) 1.300(4) -0.0351(13) 0.037(6) Uani 1 1 d . . . . .
H7A H 0.764045 1.298075 -0.011372 0.044 Uiso 1 1 calc R U . . .
C8A C 0.6716(9) 1.471(4) -0.0955(10) 0.021(4) Uani 1 1 d . U . . .
C9A C 0.5967(9) 1.486(4) -0.1305(10) 0.022(4) Uani 1 1 d . U . . .
H9A H 0.570628 1.607284 -0.169507 0.026 Uiso 1 1 calc R U . . .
C10A C 0.5601(10) 1.316(4) -0.1067(12) 0.033(5) Uani 1 1 d . . . . .
H10A H 0.508347 1.319385 -0.130614 0.039 Uiso 1 1 calc R U . . .
C11A C 0.6001(8) 1.138(4) -0.0464(9) 0.016(4) Uani 1 1 d . U . . .
C12A C 0.5607(9) 0.947(4) -0.0235(9) 0.019(4) Uani 1 1 d . U . . .
Cl1B Cl 1.1247(3) 1.0118(11) 0.8424(3) 0.0474(15) Uani 1 1 d . . . . .
O1B O 0.7445(6) -0.001(3) 0.4700(7) 0.027(3) Uani 1 1 d . U . . .
O2B O 0.6860(7) 0.392(3) 0.4234(8) 0.036(4) Uani 1 1 d . . . . .
O3B O 1.0631(6) 0.252(2) 0.5558(8) 0.030(3) Uani 1 1 d . . . . .
N1B N 0.7953(8) 0.597(3) 0.4106(9) 0.031(4) Uani 1 1 d . . . . .
H1BA H 0.760236 0.551969 0.364666 0.037 Uiso 1 1 calc R U . . .
H1BB H 0.836411 0.647650 0.410230 0.037 Uiso 1 1 calc R U . . .
H1BC H 0.779159 0.733899 0.426936 0.037 Uiso 1 1 calc R U . . .
N2B N 0.9633(8) 0.147(3) 0.5626(9) 0.032(4) Uani 1 1 d . U . . .
H2B H 0.953875 0.012043 0.532748 0.038 Uiso 1 1 calc R U . . .
C1B C 0.7386(10) 0.245(4) 0.4467(13) 0.038(6) Uani 1 1 d . . . . .
C2B C 0.8117(9) 0.365(4) 0.4592(10) 0.027(4) Uani 1 1 d . U . . .
H2BA H 0.836960 0.228098 0.445389 0.032 Uiso 1 1 calc R U . . .
C3B C 0.8617(9) 0.441(4) 0.5376(10) 0.025(4) Uani 1 1 d . U . . .
H3BA H 0.831985 0.511209 0.558061 0.030 Uiso 1 1 calc R U . . .
H3BB H 0.894327 0.586297 0.539474 0.030 Uiso 1 1 calc R U . . .
C4B C 0.9082(8) 0.212(4) 0.5850(9) 0.017(4) Uani 1 1 d . U . . .
H4B H 0.876159 0.052871 0.575427 0.020 Uiso 1 1 calc R U . . .
C5B C 0.9488(9) 0.271(4) 0.6676(11) 0.029(5) Uani 1 1 d . . . . .
H5BA H 0.914487 0.350817 0.681348 0.035 Uiso 1 1 calc R U . . .
H5BB H 0.967795 0.103382 0.695255 0.035 Uiso 1 1 calc R U . . .
C6B C 1.0117(9) 0.463(4) 0.6868(9) 0.020(4) Uani 1 1 d . U . . .
C7B C 1.0348(9) 0.630(4) 0.7487(10) 0.023(4) Uani 1 1 d . U . . .
H7B H 1.011015 0.627751 0.776661 0.028 Uiso 1 1 calc R U . . .
C8B C 1.0967(9) 0.803(4) 0.7671(10) 0.026(4) Uani 1 1 d . U . . .
C9B C 1.1308(10) 0.817(4) 0.7262(10) 0.027(4) Uani 1 1 d . U . . .
H9B H 1.170095 0.936338 0.738825 0.033 Uiso 1 1 calc R U . . .
C10B C 1.1060(10) 0.650(4) 0.6657(14) 0.045(6) Uani 1 1 d . . . . .
H10B H 1.129172 0.654018 0.637198 0.054 Uiso 1 1 calc R U . . .
C11B C 1.0465(9) 0.473(4) 0.6462(10) 0.022(4) Uani 1 1 d . . . . .
C12B C 1.0255(9) 0.279(4) 0.5843(10) 0.023(4) Uani 1 1 d . U . . .
Cl03 Cl 0.1567(3) 0.3451(10) 0.2815(4) 0.0490(17) Uani 1 1 d . . . . .
O1C O 0.5783(7) -0.276(2) 0.2628(8) 0.033(3) Uani 1 1 d . . . . .
O2C O 0.5302(6) -0.665(3) 0.2748(7) 0.025(3) Uani 1 1 d . U . . .
O3C O 0.4453(6) -0.414(2) 0.5094(7) 0.024(3) Uani 1 1 d . . . . .
N1C N 0.5911(8) -0.067(3) 0.3861(9) 0.031(4) Uani 1 1 d . U . . .
H1CA H 0.578670 0.062456 0.351908 0.037 Uiso 1 1 calc R U . . .
H1CB H 0.638242 -0.116405 0.403124 0.037 Uiso 1 1 calc R U . . .
H1CC H 0.585937 -0.004269 0.423577 0.037 Uiso 1 1 calc R U . . .
N2C N 0.4366(7) -0.518(3) 0.4017(8) 0.027(4) Uani 1 1 d . U . . .
H2C H 0.465803 -0.654628 0.422557 0.032 Uiso 1 1 calc R U . . .
C1C C 0.5526(9) -0.422(4) 0.2927(10) 0.026(4) Uani 1 1 d . U . . .
C2C C 0.5420(9) -0.305(4) 0.3525(11) 0.030(5) Uani 1 1 d . U . . .
H2CA H 0.554606 -0.442663 0.391012 0.036 Uiso 1 1 calc R U . . .
C3C C 0.4618(9) -0.226(4) 0.3205(12) 0.030(5) Uani 1 1 d . . . . .
H3CA H 0.442077 -0.169987 0.269302 0.036 Uiso 1 1 calc R U . . .
H3CB H 0.458585 -0.072350 0.347965 0.036 Uiso 1 1 calc R U . . .
C4C C 0.4142(9) -0.456(4) 0.3230(10) 0.024(4) Uani 1 1 d . U . . .
H4C H 0.423042 -0.617987 0.301127 0.029 Uiso 1 1 calc R U . . .
C5C C 0.3325(9) -0.397(3) 0.2818(9) 0.019(4) Uani 1 1 d . . . . .
H5CA H 0.304801 -0.564609 0.273674 0.022 Uiso 1 1 calc R U . . .
H5CB H 0.318509 -0.318147 0.233800 0.022 Uiso 1 1 calc R U . . .
C6C C 0.3144(8) -0.204(4) 0.3261(10) 0.019(4) Uani 1 1 d . U . . .
C7C C 0.2511(10) -0.033(4) 0.2868(11) 0.034(5) Uani 1 1 d . U . . .
H7C H 0.222018 -0.035383 0.235160 0.040 Uiso 1 1 calc R U . . .
C8C C 0.2359(9) 0.135(4) 0.3294(10) 0.022(4) Uani 1 1 d . U . . .
C9C C 0.2744(10) 0.152(4) 0.4056(11) 0.033(5) Uani 1 1 d . U . . .
H9C H 0.260640 0.272132 0.431263 0.039 Uiso 1 1 calc R U . . .
C10C C 0.3336(9) -0.016(4) 0.4410(10) 0.023(4) Uani 1 1 d . U . . .
H10C H 0.362151 -0.011153 0.492598 0.027 Uiso 1 1 calc R U . . .
C11C C 0.3525(9) -0.196(4) 0.4011(11) 0.028(5) Uani 1 1 d . U . . .
C12C C 0.4152(8) -0.381(4) 0.4407(11) 0.021(4) Uani 1 1 d . . . . .


_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
Cl1A C8A 1.745(18) . ?
O1A C1A 1.26(2) . ?
O2A C1A 1.25(2) . ?
O3A C12A 1.268(19) . ?
N1A H1AA 0.9100 . ?
N1A H1AB 0.9100 . ?
N1A H1AC 0.9100 . ?
N1A C2A 1.48(2) . ?
N2A H2A 0.8800 . ?
N2A C4A 1.43(2) . ?
N2A C12A 1.31(2) . ?
C1A C2A 1.55(3) . ?
C2A H2AA 1.0000 . ?
C2A C3A 1.54(3) . ?
C3A H3AA 0.9900 . ?
C3A H3AB 0.9900 . ?
C3A C4A 1.52(3) . ?
C4A H4A 1.0000 . ?
C4A C5A 1.52(2) . ?
C5A H5AA 0.9900 . ?
C5A H5AB 0.9900 . ?
C5A C6A 1.49(2) . ?
C6A C7A 1.43(2) . ?
C6A C11A 1.37(2) . ?
C7A H7A 0.9500 . ?
C7A C8A 1.42(3) . ?
C8A C9A 1.38(2) . ?
C9A H9A 0.9500 . ?
C9A C10A 1.40(2) . ?
C10A H10A 0.9500 . ?
C10A C11A 1.44(3) . ?
C11A C12A 1.50(2) . ?
Cl1B C8B 1.75(2) . ?
O1B C1B 1.31(2) . ?
O2B C1B 1.21(2) . ?
O3B C12B 1.22(2) . ?
N1B H1BA 0.9100 . ?
N1B H1BB 0.9100 . ?
N1B H1BC 0.9100 . ?
N1B C2B 1.48(2) . ?
N2B H2B 0.8800 . ?
N2B C4B 1.50(2) . ?
N2B C12B 1.33(2) . ?
C1B C2B 1.56(2) . ?
C2B H2BA 1.0000 . ?
C2B C3B 1.51(3) . ?
C3B H3BA 0.9900 . ?
C3B H3BB 0.9900 . ?
C3B C4B 1.52(2) . ?
C4B H4B 1.0000 . ?
C4B C5B 1.55(3) . ?
C5B H5BA 0.9900 . ?
C5B H5BB 0.9900 . ?
C5B C6B 1.52(2) . ?
C6B C7B 1.42(2) . ?
C6B C11B 1.39(2) . ?
C7B H7B 0.9500 . ?
C7B C8B 1.45(2) . ?
C8B C9B 1.38(2) . ?
C9B H9B 0.9500 . ?
C9B C10B 1.40(3) . ?
C10B H10B 0.9500 . ?
C10B C11B 1.42(2) . ?
C11B C12B 1.51(3) . ?
Cl03 C8C 1.805(18) . ?
O1C C1C 1.26(2) . ?
O2C C1C 1.29(2) . ?
O3C C12C 1.28(2) . ?
N1C H1CA 0.9100 . ?
N1C H1CB 0.9100 . ?
N1C H1CC 0.9100 . ?
N1C C2C 1.51(2) . ?
N2C H2C 0.8800 . ?
N2C C4C 1.52(2) . ?
N2C C12C 1.32(2) . ?
C1C C2C 1.51(3) . ?
C2C H2CA 1.0000 . ?
C2C C3C 1.53(2) . ?
C3C H3CA 0.9900 . ?
C3C H3CB 0.9900 . ?
C3C C4C 1.55(2) . ?
C4C H4C 1.0000 . ?
C4C C5C 1.53(2) . ?
C5C H5CA 0.9900 . ?
C5C H5CB 0.9900 . ?
C5C C6C 1.53(2) . ?
C6C C7C 1.45(3) . ?
C6C C11C 1.38(3) . ?
C7C H7C 0.9500 . ?
C7C C8C 1.38(3) . ?
C8C C9C 1.40(3) . ?
C9C H9C 0.9500 . ?
C9C C10C 1.38(3) . ?
C10C H10C 0.9500 . ?
C10C C11C 1.42(3) . ?
C11C C12C 1.49(2) . ?

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
H1AA N1A H1AB 109.5 . . ?
H1AA N1A H1AC 109.5 . . ?
H1AB N1A H1AC 109.5 . . ?
C2A N1A H1AA 109.5 . . ?
C2A N1A H1AB 109.5 . . ?
C2A N1A H1AC 109.5 . . ?
C4A N2A H2A 119.2 . . ?
C12A N2A H2A 119.2 . . ?
C12A N2A C4A 121.6(16) . . ?
O1A C1A C2A 117.6(19) . . ?
O2A C1A O1A 130(2) . . ?
O2A C1A C2A 112.7(18) . . ?
N1A C2A C1A 111.6(16) . . ?
N1A C2A H2AA 106.8 . . ?
N1A C2A C3A 113.7(16) . . ?
C1A C2A H2AA 106.8 . . ?
C3A C2A C1A 110.7(15) . . ?
C3A C2A H2AA 106.8 . . ?
C2A C3A H3AA 108.3 . . ?
C2A C3A H3AB 108.3 . . ?
H3AA C3A H3AB 107.4 . . ?
C4A C3A C2A 115.8(16) . . ?
C4A C3A H3AA 108.3 . . ?
C4A C3A H3AB 108.3 . . ?
N2A C4A C3A 113.1(14) . . ?
N2A C4A H4A 106.3 . . ?
N2A C4A C5A 111.1(16) . . ?
C3A C4A H4A 106.3 . . ?
C5A C4A C3A 113.2(15) . . ?
C5A C4A H4A 106.3 . . ?
C4A C5A H5AA 110.1 . . ?
C4A C5A H5AB 110.1 . . ?
H5AA C5A H5AB 108.4 . . ?
C6A C5A C4A 108.1(14) . . ?
C6A C5A H5AA 110.1 . . ?
C6A C5A H5AB 110.1 . . ?
C7A C6A C5A 119.8(15) . . ?
C11A C6A C5A 121.3(15) . . ?
C11A C6A C7A 118.6(16) . . ?
C6A C7A H7A 120.3 . . ?
C8A C7A C6A 119.5(16) . . ?
C8A C7A H7A 120.3 . . ?
C7A C8A Cl1A 118.8(12) . . ?
C9A C8A Cl1A 118.8(14) . . ?
C9A C8A C7A 122.4(16) . . ?
C8A C9A H9A 121.1 . . ?
C8A C9A C10A 117.8(17) . . ?
C10A C9A H9A 121.1 . . ?
C9A C10A H10A 119.6 . . ?
C9A C10A C11A 120.8(16) . . ?
C11A C10A H10A 119.6 . . ?
C6A C11A C10A 120.9(15) . . ?
C6A C11A C12A 118.5(15) . . ?
C10A C11A C12A 120.6(14) . . ?
O3A C12A N2A 122.9(16) . . ?
O3A C12A C11A 119.4(15) . . ?
N2A C12A C11A 117.7(14) . . ?
H1BA N1B H1BB 109.5 . . ?
H1BA N1B H1BC 109.5 . . ?
H1BB N1B H1BC 109.5 . . ?
C2B N1B H1BA 109.5 . . ?
C2B N1B H1BB 109.5 . . ?
C2B N1B H1BC 109.5 . . ?
C4B N2B H2B 117.5 . . ?
C12B N2B H2B 117.5 . . ?
C12B N2B C4B 125.0(16) . . ?
O1B C1B C2B 113.7(16) . . ?
O2B C1B O1B 128.2(18) . . ?
O2B C1B C2B 117.7(19) . . ?
N1B C2B C1B 108.6(15) . . ?
N1B C2B H2BA 108.3 . . ?
N1B C2B C3B 111.1(16) . . ?
C1B C2B H2BA 108.3 . . ?
C3B C2B C1B 112.2(16) . . ?
C3B C2B H2BA 108.3 . . ?
C2B C3B H3BA 108.8 . . ?
C2B C3B H3BB 108.8 . . ?
C2B C3B C4B 113.7(16) . . ?
H3BA C3B H3BB 107.7 . . ?
C4B C3B H3BA 108.8 . . ?
C4B C3B H3BB 108.8 . . ?
N2B C4B C3B 107.7(14) . . ?
N2B C4B H4B 108.7 . . ?
N2B C4B C5B 108.7(13) . . ?
C3B C4B H4B 108.7 . . ?
C3B C4B C5B 114.2(15) . . ?
C5B C4B H4B 108.7 . . ?
C4B C5B H5BA 109.7 . . ?
C4B C5B H5BB 109.7 . . ?
H5BA C5B H5BB 108.2 . . ?
C6B C5B C4B 110.0(15) . . ?
C6B C5B H5BA 109.7 . . ?
C6B C5B H5BB 109.7 . . ?
C7B C6B C5B 118.1(15) . . ?
C11B C6B C5B 121.4(16) . . ?
C11B C6B C7B 120.5(16) . . ?
C6B C7B H7B 121.6 . . ?
C6B C7B C8B 116.8(16) . . ?
C8B C7B H7B 121.6 . . ?
C7B C8B Cl1B 117.1(13) . . ?
C9B C8B Cl1B 119.9(14) . . ?
C9B C8B C7B 123.0(17) . . ?
C8B C9B H9B 120.9 . . ?
C8B C9B C10B 118.2(18) . . ?
C10B C9B H9B 120.9 . . ?
C9B C10B H10B 119.5 . . ?
C9B C10B C11B 121(2) . . ?
C11B C10B H10B 119.5 . . ?
C6B C11B C10B 120.6(18) . . ?
C6B C11B C12B 119.8(15) . . ?
C10B C11B C12B 119.4(16) . . ?
O3B C12B N2B 123.2(17) . . ?
O3B C12B C11B 121.1(15) . . ?
N2B C12B C11B 115.7(15) . . ?
H1CA N1C H1CB 109.5 . . ?
H1CA N1C H1CC 109.5 . . ?
H1CB N1C H1CC 109.5 . . ?
C2C N1C H1CA 109.5 . . ?
C2C N1C H1CB 109.5 . . ?
C2C N1C H1CC 109.5 . . ?
C4C N2C H2C 117.8 . . ?
C12C N2C H2C 117.8 . . ?
C12C N2C C4C 124.3(16) . . ?
O1C C1C O2C 126.3(18) . . ?
O1C C1C C2C 118.4(17) . . ?
O2C C1C C2C 115.1(16) . . ?
N1C C2C C1C 110.4(15) . . ?
N1C C2C H2CA 108.9 . . ?
N1C C2C C3C 110.9(15) . . ?
C1C C2C H2CA 108.9 . . ?
C1C C2C C3C 108.9(16) . . ?
C3C C2C H2CA 108.9 . . ?
C2C C3C H3CA 109.0 . . ?
C2C C3C H3CB 109.0 . . ?
C2C C3C C4C 113.0(15) . . ?
H3CA C3C H3CB 107.8 . . ?
C4C C3C H3CA 109.0 . . ?
C4C C3C H3CB 109.0 . . ?
N2C C4C C3C 109.8(15) . . ?
N2C C4C H4C 108.3 . . ?
N2C C4C C5C 108.2(13) . . ?
C3C C4C H4C 108.3 . . ?
C5C C4C C3C 114.0(15) . . ?
C5C C4C H4C 108.3 . . ?
C4C C5C H5CA 109.8 . . ?
C4C C5C H5CB 109.8 . . ?
C4C C5C C6C 109.4(14) . . ?
H5CA C5C H5CB 108.2 . . ?
C6C C5C H5CA 109.8 . . ?
C6C C5C H5CB 109.8 . . ?
C7C C6C C5C 117.8(16) . . ?
C11C C6C C5C 123.0(16) . . ?
C11C C6C C7C 119.1(16) . . ?
C6C C7C H7C 122.2 . . ?
C8C C7C C6C 115.6(18) . . ?
C8C C7C H7C 122.2 . . ?
C7C C8C Cl03 116.1(14) . . ?
C7C C8C C9C 126.8(18) . . ?
C9C C8C Cl03 117.1(14) . . ?
C8C C9C H9C 122.1 . . ?
C10C C9C C8C 115.9(18) . . ?
C10C C9C H9C 122.1 . . ?
C9C C10C H10C 119.6 . . ?
C9C C10C C11C 120.9(18) . . ?
C11C C10C H10C 119.6 . . ?
C6C C11C C10C 121.8(17) . . ?
C6C C11C C12C 118.4(17) . . ?
C10C C11C C12C 119.8(17) . . ?
O3C C12C N2C 121.1(16) . . ?
O3C C12C C11C 121.4(16) . . ?
N2C C12C C11C 117.5(17) . . ?

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
Cl1A C8A C9A C10A 179.5(15) . . . . ?
O1A C1A C2A N1A 158.9(16) . . . . ?
O1A C1A C2A C3A -73(2) . . . . ?
O2A C1A C2A N1A -26(2) . . . . ?
O2A C1A C2A C3A 102(2) . . . . ?
N1A C2A C3A C4A -146.5(15) . . . . ?
N2A C4A C5A C6A 51(2) . . . . ?
C1A C2A C3A C4A 87(2) . . . . ?
C2A C3A C4A N2A 65(2) . . . . ?
C2A C3A C4A C5A -167.8(15) . . . . ?
C3A C4A C5A C6A -77.2(19) . . . . ?
C4A N2A C12A O3A -166.3(16) . . . . ?
C4A N2A C12A C11A 16(3) . . . . ?
C4A C5A C6A C7A 154.7(17) . . . . ?
C4A C5A C6A C11A -31(2) . . . . ?
C5A C6A C7A C8A 175.4(17) . . . . ?
C5A C6A C11A C10A -176.5(18) . . . . ?
C5A C6A C11A C12A 1(2) . . . . ?
C6A C7A C8A Cl1A 179.3(14) . . . . ?
C6A C7A C8A C9A 2(3) . . . . ?
C6A C11A C12A O3A -169.3(16) . . . . ?
C6A C11A C12A N2A 9(2) . . . . ?
C7A C6A C11A C10A -2(3) . . . . ?
C7A C6A C11A C12A 175.8(16) . . . . ?
C7A C8A C9A C10A -3(3) . . . . ?
C8A C9A C10A C11A 1(3) . . . . ?
C9A C10A C11A C6A 1(3) . . . . ?
C9A C10A C11A C12A -176.9(17) . . . . ?
C10A C11A C12A O3A 9(3) . . . . ?
C10A C11A C12A N2A -173.3(18) . . . . ?
C11A C6A C7A C8A 1(3) . . . . ?
C12A N2A C4A C3A 81(2) . . . . ?
C12A N2A C4A C5A -47(2) . . . . ?
Cl1B C8B C9B C10B -178.9(15) . . . . ?
O1B C1B C2B N1B 161.1(17) . . . . ?
O1B C1B C2B C3B -76(2) . . . . ?
O2B C1B C2B N1B -25(3) . . . . ?
O2B C1B C2B C3B 98(2) . . . . ?
N1B C2B C3B C4B -153.1(15) . . . . ?
N2B C4B C5B C6B 47(2) . . . . ?
C1B C2B C3B C4B 85(2) . . . . ?
C2B C3B C4B N2B 70.1(19) . . . . ?
C2B C3B C4B C5B -169.0(14) . . . . ?
C3B C4B C5B C6B -72.9(18) . . . . ?
C4B N2B C12B O3B -167.0(17) . . . . ?
C4B N2B C12B C11B 11(3) . . . . ?
C4B C5B C6B C7B 153.1(15) . . . . ?
C4B C5B C6B C11B -28(2) . . . . ?
C5B C6B C7B C8B 177.7(16) . . . . ?
C5B C6B C11B C10B -178.8(18) . . . . ?
C5B C6B C11B C12B -4(3) . . . . ?
C6B C7B C8B Cl1B 179.1(14) . . . . ?
C6B C7B C8B C9B 2(3) . . . . ?
C6B C11B C12B O3B -167.3(17) . . . . ?
C6B C11B C12B N2B 14(3) . . . . ?
C7B C6B C11B C10B 0(3) . . . . ?
C7B C6B C11B C12B 174.9(16) . . . . ?
C7B C8B C9B C10B -2(3) . . . . ?
C8B C9B C10B C11B 1(3) . . . . ?
C9B C10B C11B C6B 0(3) . . . . ?
C9B C10B C11B C12B -174.7(17) . . . . ?
C10B C11B C12B O3B 8(3) . . . . ?
C10B C11B C12B N2B -170.8(18) . . . . ?
C11B C6B C7B C8B -1(3) . . . . ?
C12B N2B C4B C3B 81(2) . . . . ?
C12B N2B C4B C5B -43(2) . . . . ?
Cl03 C8C C9C C10C 178.3(14) . . . . ?
O1C C1C C2C N1C -23(2) . . . . ?
O1C C1C C2C C3C 99(2) . . . . ?
O2C C1C C2C N1C 160.8(15) . . . . ?
O2C C1C C2C C3C -77(2) . . . . ?
N1C C2C C3C C4C -149.4(16) . . . . ?
N2C C4C C5C C6C 47.1(19) . . . . ?
C1C C2C C3C C4C 89(2) . . . . ?
C2C C3C C4C N2C 67(2) . . . . ?
C2C C3C C4C C5C -171.6(16) . . . . ?
C3C C4C C5C C6C -75.2(19) . . . . ?
C4C N2C C12C O3C -167.9(15) . . . . ?
C4C N2C C12C C11C 15(2) . . . . ?
C4C C5C C6C C7C 153.0(16) . . . . ?
C4C C5C C6C C11C -31(2) . . . . ?
C5C C6C C7C C8C 178.6(15) . . . . ?
C5C C6C C11C C10C -179.1(16) . . . . ?
C5C C6C C11C C12C 1(3) . . . . ?
C6C C7C C8C Cl03 -179.1(13) . . . . ?
C6C C7C C8C C9C -1(3) . . . . ?
C6C C11C C12C O3C -168.8(16) . . . . ?
C6C C11C C12C N2C 9(2) . . . . ?
C7C C6C C11C C10C -3(3) . . . . ?
C7C C6C C11C C12C 177.2(16) . . . . ?
C7C C8C C9C C10C 0(3) . . . . ?
C8C C9C C10C C11C -1(3) . . . . ?
C9C C10C C11C C6C 2(3) . . . . ?
C9C C10C C11C C12C -178.0(16) . . . . ?
C10C C11C C12C O3C 11(3) . . . . ?
C10C C11C C12C N2C -171.1(16) . . . . ?
C11C C6C C7C C8C 2(3) . . . . ?
C12C N2C C4C C3C 80.8(19) . . . . ?
C12C N2C C4C C5C -44(2) . . . . ?

_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 -0.497 0.000 285.7 119.1 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_a_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2303138'
loop_
_audit_author_name
_audit_author_address
"Alexander Smol'yakov"
;Nesmeyanov Institute of Organoelement Compounds of Russian Academy of Sciences
Russia
;
_audit_update_record             
;
2023-10-24 deposited with the CCDC.	2023-11-08 downloaded from the CCDC.
;
_audit_creation_date             2023-10-24
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C37 H33 Br N4 Ni O4'
_chemical_formula_sum            'C37 H33 Br N4 Ni O4'
_chemical_formula_weight         736.29
_chemical_absolute_configuration ad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   11.8370(18)
_cell_length_b                   22.263(4)
_cell_length_c                   14.667(2)
_cell_angle_alpha                90
_cell_angle_beta                 91.310(4)
_cell_angle_gamma                90
_cell_volume                     3864.2(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2217
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      26.01
_cell_measurement_theta_min      2.30
_shelx_estimated_absorpt_T_max   0.925
_shelx_estimated_absorpt_T_min   0.765
_exptl_absorpt_coefficient_mu    1.576
_exptl_absorpt_correction_T_max  0.2627
_exptl_absorpt_correction_T_min  0.1872
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0935 before and 0.0701 after correction.
The Ratio of minimum to maximum transmission is 0.7126.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.266
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1512
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1156
_diffrn_reflns_av_unetI/netI     0.3441
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            29687
_diffrn_reflns_point_group_measured_fraction_full 0.973
_diffrn_reflns_point_group_measured_fraction_max 0.938
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.400
_diffrn_reflns_theta_min         1.721
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.998
_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                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.851
_reflns_Friedel_fraction_full    0.947
_reflns_Friedel_fraction_max     0.884
_reflns_number_gt                5677
_reflns_number_total             18182
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         0.351
_refine_diff_density_min         -0.330
_refine_diff_density_rms         0.069
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.125(16)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.854
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     646
_refine_ls_number_reflns         18182
_refine_ls_number_restraints     93
_refine_ls_R_factor_all          0.2411
_refine_ls_R_factor_gt           0.0703
_refine_ls_restrained_S_all      0.854
_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)+(0.0252P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1422
_refine_ls_wR_factor_ref         0.1916
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.875(16)
 0.125(16)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
3. Restrained distances
 C29A-C28A
 1.55 with sigma of 0.01
 C11A-C12A
 1.43 with sigma of 0.01
4. Uiso/Uaniso restraints and constraints
Uanis(C36B) \\sim Ueq, Uanis(C35B) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
Uanis(C1A) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C28B) \\sim Ueq, Uanis(C18B) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
Uanis(C14B) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C28A) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C4A) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C30A) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(N3B) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C29A) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C5B) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C2B) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C29B) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C28A) \\sim Ueq, Uanis(C29A) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C31A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C25B) = Uanis(C24B) = Uanis(C23B) = Uanis(C22B) = Uanis(C21B) =
Uanis(C20B)
Uanis(C6B) = Uanis(C7B) = Uanis(C8B) = Uanis(C9B) = Uanis(C10B) = Uanis(C11B)
Uanis(C18A) = Uanis(C19A) = Uanis(C14A) = Uanis(C15A) = Uanis(C16A) =
Uanis(C17A)
Uanis(C32A) = Uanis(C37A) = Uanis(C36A) = Uanis(C35A) = Uanis(C34A) =
Uanis(C33A)
5.a Ternary CH refined with riding coordinates:
 C2A(H2AA), C4A(H4A), C27A(H27A), C2B(H2BA), C4B(H4B), C27B(H27B)
5.b Secondary CH2 refined with riding coordinates:
 C3A(H3AA,H3AB), C5A(H5AA,H5AB), C28A(H28A,H28B), C29A(H29A,H29B), C30A(H30A,
 H30B), C31A(H31A,H31B), C3B(H3BA,H3BB), C5B(H5BA,H5BB), C28B(H28C,H28D),
 C29B(H29C,H29D), C30B(H30C,H30D), C31B(H31C,H31D)
5.c Aromatic/amide H refined with riding coordinates:
 N2A(H2A), C7A(H7A), C9A(H9A), C10A(H10A), C17A(H17A), C18A(H18A), C19A(H19A),
 C15A(H15A), C16A(H16A), C21A(H21A), C22A(H22A), C23A(H23A), C24A(H24A),
 C37A(H37A), C36A(H36A), C35A(H35A), C34A(H34A), C33A(H33A), N2B(H2B), C7B(H7B),
  C9B(H9B), C10B(H10B), C18B(H18B), C17B(H17B), C16B(H16B), C15B(H15B),
 C19B(H19B), C22B(H22B), C21B(H21B), C24B(H24B), C23B(H23B), C33B(H33B),
 C34B(H34B), C35B(H35B), C36B(H36B), C37B(H37B)
5.d Fitted hexagon refined as free rotating group:
 C11A(C6A,C7A,C8A,C9A,C10A), C17A(C18A,C19A,C14A,C15A,C16A), C32A(C37A,C36A,
 C35A,C34A,C33A), C7B(C8B,C9B,C10B,C11B,C6B), C18B(C17B,C16B,C15B,C14B,C19B),
 C22B(C21B,C20B,C25B,C24B,C23B), C32B(C33B,C34B,C35B,C36B,C37B)
;
_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
Br1A Br 0.08207(14) 0.60384(8) 0.45605(13) 0.1045(8) Uani 1 1 d . . . . .
Ni1A Ni 0.35832(14) 0.67821(7) 0.04489(11) 0.0633(7) Uani 1 1 d . . . . .
O1A O 0.2924(7) 0.6069(4) 0.0016(5) 0.065(2) Uani 1 1 d . . . . .
O2A O 0.3327(8) 0.5095(4) -0.0281(7) 0.090(3) Uani 1 1 d . . . . .
O3A O 0.6094(7) 0.4848(5) 0.3908(7) 0.084(3) Uani 1 1 d . . . . .
O4A O 0.3789(10) 0.8168(6) 0.2080(8) 0.118(5) Uani 1 1 d . . . . .
N1A N 0.4982(9) 0.6424(5) 0.0233(7) 0.061(3) Uani 1 1 d . . . . .
N2A N 0.5693(7) 0.5217(5) 0.2460(8) 0.067(3) Uani 1 1 d . . . . .
H2A H 0.631410 0.507122 0.226293 0.081 Uiso 1 1 calc R U . . .
N3A N 0.4206(9) 0.7481(4) 0.0884(7) 0.056(3) Uani 1 1 d . . . . .
N4A N 0.2158(8) 0.7098(5) 0.0647(8) 0.067(3) Uani 1 1 d . . . . .
C1A C 0.3610(13) 0.5625(7) -0.0040(10) 0.072(4) Uani 1 1 d . U . . .
C2A C 0.4872(10) 0.5750(5) 0.0064(9) 0.053(3) Uani 1 1 d . . . . .
H2AA H 0.525953 0.563894 -0.049454 0.064 Uiso 1 1 calc R U . . .
C3A C 0.5324(9) 0.5366(5) 0.0882(8) 0.054(4) Uani 1 1 d . . . . .
H3AA H 0.502480 0.496242 0.081347 0.064 Uiso 1 1 calc R U . . .
H3AB H 0.613938 0.533867 0.084087 0.064 Uiso 1 1 calc R U . . .
C4A C 0.5047(10) 0.5591(6) 0.1843(8) 0.055(3) Uani 1 1 d . U . . .
H4A H 0.528743 0.600959 0.191225 0.066 Uiso 1 1 calc R U . . .
C5A C 0.3852(10) 0.5542(6) 0.2020(8) 0.062(4) Uani 1 1 d . . . . .
H5AA H 0.357082 0.517740 0.173142 0.074 Uiso 1 1 calc R U . . .
H5AB H 0.346857 0.587737 0.172710 0.074 Uiso 1 1 calc R U . . .
C11A C 0.4301(6) 0.5322(3) 0.3651(7) 0.046(3) Uani 1 1 d DG . . . .
C6A C 0.3535(8) 0.5530(4) 0.2992(5) 0.071(4) Uani 1 1 d G . . . .
C7A C 0.2478(7) 0.5734(4) 0.3246(6) 0.063(4) Uani 1 1 d G . . . .
H7A H 0.196478 0.587344 0.280536 0.076 Uiso 1 1 calc R U . . .
C8A C 0.2188(6) 0.5730(4) 0.4159(7) 0.056(4) Uani 1 1 d G . . . .
C9A C 0.2954(8) 0.5522(4) 0.4818(5) 0.075(4) Uani 1 1 d G . . . .
H9A H 0.276006 0.551899 0.542863 0.090 Uiso 1 1 calc R U . . .
C10A C 0.4011(7) 0.5318(4) 0.4564(6) 0.071(4) Uani 1 1 d G . . . .
H10A H 0.452409 0.517819 0.500440 0.086 Uiso 1 1 calc R U . . .
C12A C 0.5399(11) 0.5067(7) 0.3374(10) 0.076(4) Uani 1 1 d D . . . .
C13A C 0.5878(11) 0.6696(6) 0.0146(8) 0.052(3) Uani 1 1 d . . . . .
C17A C 0.8786(7) 0.5794(4) -0.0926(7) 0.096(2) Uani 1 1 d G . . . .
H17A H 0.941461 0.560484 -0.116517 0.115 Uiso 1 1 calc R U . . .
C18A C 0.7933(9) 0.6007(4) -0.1506(5) 0.096(2) Uani 1 1 d G . . . .
H18A H 0.798939 0.596109 -0.213344 0.115 Uiso 1 1 calc R U . . .
C19A C 0.6994(8) 0.6290(4) -0.1148(7) 0.096(2) Uani 1 1 d G . . . .
H19A H 0.642238 0.643233 -0.153638 0.115 Uiso 1 1 calc R U . . .
C14A C 0.6909(7) 0.6358(4) -0.0210(8) 0.096(2) Uani 1 1 d G . . . .
C15A C 0.7763(9) 0.6145(4) 0.0370(5) 0.096(2) Uani 1 1 d G . . . .
H15A H 0.770575 0.619107 0.099721 0.115 Uiso 1 1 calc R U . . .
C16A C 0.8701(8) 0.5863(4) 0.0012(7) 0.096(2) Uani 1 1 d G . . . .
H16A H 0.927279 0.571984 0.040017 0.115 Uiso 1 1 calc R U . . .
C20A C 0.6088(11) 0.7349(6) 0.0311(9) 0.062(4) Uani 1 1 d . . . . .
C21A C 0.7092(11) 0.7634(7) 0.0103(9) 0.078(5) Uani 1 1 d . . . . .
H21A H 0.761129 0.738206 -0.017107 0.094 Uiso 1 1 calc R U . . .
C22A C 0.7458(13) 0.8188(6) 0.0215(11) 0.088(5) Uani 1 1 d . . . . .
H22A H 0.818594 0.831842 0.009420 0.106 Uiso 1 1 calc R U . . .
C23A C 0.6562(17) 0.8564(7) 0.0553(11) 0.101(6) Uani 1 1 d . . . . .
H23A H 0.665970 0.897743 0.059694 0.121 Uiso 1 1 calc R U . . .
C24A C 0.5642(14) 0.8323(6) 0.0790(10) 0.072(4) Uani 1 1 d . . . . .
H24A H 0.513712 0.858227 0.106472 0.086 Uiso 1 1 calc R U . . .
C25A C 0.5264(14) 0.7726(7) 0.0703(10) 0.080(4) Uani 1 1 d . . . . .
C26A C 0.3492(13) 0.7799(7) 0.1469(12) 0.078(5) Uani 1 1 d . . . . .
C27A C 0.2316(14) 0.7613(8) 0.1347(10) 0.094(5) Uani 1 1 d . . . . .
H27A H 0.186725 0.795983 0.114155 0.112 Uiso 1 1 calc R U . . .
C28A C 0.1725(12) 0.7318(7) 0.2212(10) 0.098(5) Uani 1 1 d D U . . .
H28A H 0.226906 0.707188 0.254660 0.117 Uiso 1 1 calc R U . . .
H28B H 0.146804 0.763186 0.261566 0.117 Uiso 1 1 calc R U . . .
C29A C 0.0726(15) 0.6933(9) 0.1901(13) 0.144(7) Uani 1 1 d D U . . .
H29A H 0.006786 0.717031 0.172885 0.172 Uiso 1 1 calc R U . . .
H29B H 0.052514 0.663326 0.234973 0.172 Uiso 1 1 calc R U . . .
C30A C 0.1302(14) 0.6664(7) 0.1089(11) 0.104(5) Uani 1 1 d . U . . .
H30A H 0.073226 0.655158 0.063486 0.125 Uiso 1 1 calc R U . . .
H30B H 0.169548 0.630158 0.127987 0.125 Uiso 1 1 calc R U . . .
C31A C 0.1617(12) 0.7314(6) -0.0221(10) 0.078(4) Uani 1 1 d . U . . .
H31A H 0.088185 0.747939 -0.008376 0.094 Uiso 1 1 calc R U . . .
H31B H 0.149421 0.697163 -0.061913 0.094 Uiso 1 1 calc R U . . .
C32A C 0.2267(8) 0.7779(4) -0.0729(6) 0.093(2) Uani 1 1 d G . . . .
C37A C 0.3115(8) 0.7584(3) -0.1299(7) 0.093(2) Uani 1 1 d G . . . .
H37A H 0.327374 0.717661 -0.134721 0.112 Uiso 1 1 calc R U . . .
C36A C 0.3724(7) 0.7999(5) -0.1798(6) 0.093(2) Uani 1 1 d G . . . .
H36A H 0.429113 0.786868 -0.217968 0.112 Uiso 1 1 calc R U . . .
C35A C 0.3486(8) 0.8608(4) -0.1727(6) 0.093(2) Uani 1 1 d G . . . .
H35A H 0.389395 0.888574 -0.206051 0.112 Uiso 1 1 calc R U . . .
C34A C 0.2639(8) 0.8803(3) -0.1157(7) 0.093(2) Uani 1 1 d G . . . .
H34A H 0.247937 0.921074 -0.110885 0.112 Uiso 1 1 calc R U . . .
C33A C 0.2029(7) 0.8388(5) -0.0658(6) 0.093(2) Uani 1 1 d G . . . .
H33A H 0.146196 0.851866 -0.027637 0.112 Uiso 1 1 calc R U . . .
Br1B Br 1.35395(13) 0.39034(8) 0.19367(13) 0.0904(7) Uani 1 1 d . . . . .
Ni1B Ni 0.68312(12) 0.25264(7) 0.47560(11) 0.0568(6) Uani 1 1 d . . . . .
O1B O 0.7460(7) 0.2978(4) 0.5645(5) 0.063(3) Uani 1 1 d . . . . .
O2B O 0.9037(9) 0.3449(5) 0.5977(7) 0.100(4) Uani 1 1 d . . . . .
O3B O 0.8216(9) 0.5117(5) 0.2174(8) 0.096(3) Uani 1 1 d . . . . .
O4B O 0.4406(7) 0.1903(4) 0.3144(6) 0.081(3) Uani 1 1 d . . . . .
N1B N 0.8213(7) 0.2546(5) 0.4224(7) 0.057(3) Uani 1 1 d . . . . .
N2B N 0.8382(8) 0.4693(4) 0.3547(8) 0.065(3) Uani 1 1 d . . . . .
H2B H 0.776643 0.486652 0.370194 0.078 Uiso 1 1 calc R U . . .
N3B N 0.6164(8) 0.2016(4) 0.3880(6) 0.057(3) Uani 1 1 d . U . . .
N4B N 0.5380(7) 0.2557(5) 0.5308(7) 0.053(3) Uani 1 1 d . . . . .
C1B C 0.8444(13) 0.3202(7) 0.5461(10) 0.075(5) Uani 1 1 d . . . . .
C2B C 0.8847(10) 0.3082(5) 0.4537(8) 0.054(3) Uani 1 1 d . U . . .
H2BA H 0.966371 0.301069 0.453967 0.064 Uiso 1 1 calc R U . . .
C3B C 0.8495(11) 0.3635(5) 0.3874(8) 0.061(4) Uani 1 1 d . . . . .
H3BA H 0.876453 0.354717 0.326878 0.073 Uiso 1 1 calc R U . . .
H3BB H 0.767629 0.365147 0.383111 0.073 Uiso 1 1 calc R U . . .
C4B C 0.8926(9) 0.4252(5) 0.4152(10) 0.061(4) Uani 1 1 d . . . . .
H4B H 0.865480 0.432943 0.476691 0.073 Uiso 1 1 calc R U . . .
C5B C 1.0190(10) 0.4283(6) 0.4205(9) 0.070(4) Uani 1 1 d . U . . .
H5BA H 1.049290 0.392621 0.450110 0.083 Uiso 1 1 calc R U . . .
H5BB H 1.042980 0.463152 0.455529 0.083 Uiso 1 1 calc R U . . .
C7B C 1.1702(7) 0.4143(4) 0.3048(6) 0.0683(18) Uani 1 1 d G . . . .
H7B H 1.215963 0.397447 0.350424 0.082 Uiso 1 1 calc R U . . .
C8B C 1.2109(5) 0.4211(4) 0.2173(6) 0.0683(18) Uani 1 1 d G . . . .
C9B C 1.1426(7) 0.4463(4) 0.1491(5) 0.0683(18) Uani 1 1 d G . . . .
H9B H 1.169800 0.450800 0.090508 0.082 Uiso 1 1 calc R U . . .
C10B C 1.0335(6) 0.4646(4) 0.1684(6) 0.0683(18) Uani 1 1 d G . . . .
H10B H 0.987722 0.481462 0.122818 0.082 Uiso 1 1 calc R U . . .
C11B C 0.9928(5) 0.4578(4) 0.2560(6) 0.0683(18) Uani 1 1 d G . . . .
C6B C 1.0611(7) 0.4327(4) 0.3242(5) 0.0683(18) Uani 1 1 d G . . . .
C12B C 0.8847(12) 0.4821(6) 0.2763(12) 0.071(5) Uani 1 1 d . . . . .
C13B C 0.8544(9) 0.2202(7) 0.3594(8) 0.063(4) Uani 1 1 d . . . . .
C18B C 1.1736(7) 0.2114(5) 0.3357(7) 0.092(5) Uani 1 1 d G U . . .
H18B H 1.234557 0.192833 0.365333 0.110 Uiso 1 1 calc R U . . .
C17B C 1.1906(6) 0.2450(5) 0.2574(7) 0.095(5) Uani 1 1 d G . . . .
H17B H 1.262846 0.248956 0.234546 0.114 Uiso 1 1 calc R U . . .
C16B C 1.0995(9) 0.2727(4) 0.2131(5) 0.085(5) Uani 1 1 d G . . . .
H16B H 1.110830 0.295212 0.160703 0.102 Uiso 1 1 calc R U . . .
C15B C 0.9915(7) 0.2668(4) 0.2472(6) 0.072(4) Uani 1 1 d G . . . .
H15B H 0.930524 0.285346 0.217644 0.087 Uiso 1 1 calc R U . . .
C14B C 0.9745(6) 0.2332(4) 0.3256(6) 0.070(4) Uani 1 1 d G U . . .
C19B C 1.0656(9) 0.2055(4) 0.3698(6) 0.093(5) Uani 1 1 d G . . . .
H19B H 1.054248 0.182967 0.422276 0.112 Uiso 1 1 calc R U . . .
C22B C 0.7953(6) 0.0827(3) 0.2198(5) 0.0647(17) Uani 1 1 d G . . . .
H22B H 0.833829 0.055880 0.183150 0.078 Uiso 1 1 calc R U . . .
C21B C 0.8521(5) 0.1311(4) 0.2595(6) 0.0647(17) Uani 1 1 d G . . . .
H21B H 0.928638 0.136629 0.249284 0.078 Uiso 1 1 calc R U . . .
C20B C 0.7945(6) 0.1711(3) 0.3143(6) 0.0647(17) Uani 1 1 d G . . . .
C25B C 0.6801(6) 0.1628(3) 0.3295(5) 0.0647(17) Uani 1 1 d G . . . .
C24B C 0.6233(5) 0.1144(4) 0.2899(6) 0.0647(17) Uani 1 1 d G . . . .
H24B H 0.546703 0.108849 0.300033 0.078 Uiso 1 1 calc R U . . .
C23B C 0.6809(6) 0.0744(3) 0.2350(6) 0.0647(17) Uani 1 1 d G . . . .
H23B H 0.642858 0.041990 0.208525 0.078 Uiso 1 1 calc R U . . .
C26B C 0.4982(10) 0.2114(7) 0.3791(11) 0.070(4) Uani 1 1 d . . . . .
C27B C 0.4565(10) 0.2496(6) 0.4488(9) 0.066(4) Uani 1 1 d . . . . .
H27B H 0.384682 0.233346 0.469805 0.079 Uiso 1 1 calc R U . . .
C28B C 0.4366(12) 0.3147(6) 0.4135(10) 0.082(4) Uani 1 1 d . U . . .
H28C H 0.356819 0.323735 0.405650 0.099 Uiso 1 1 calc R U . . .
H28D H 0.474795 0.322001 0.356710 0.099 Uiso 1 1 calc R U . . .
C29B C 0.4936(16) 0.3516(9) 0.4972(14) 0.125(6) Uani 1 1 d . U . . .
H29C H 0.566710 0.366795 0.479517 0.150 Uiso 1 1 calc R U . . .
H29D H 0.446247 0.385735 0.511796 0.150 Uiso 1 1 calc R U . . .
C30B C 0.5076(11) 0.3127(5) 0.5785(9) 0.067(4) Uani 1 1 d . . . . .
H30C H 0.438053 0.308870 0.611787 0.080 Uiso 1 1 calc R U . . .
H30D H 0.567766 0.326615 0.619224 0.080 Uiso 1 1 calc R U . . .
C31B C 0.5340(10) 0.2016(6) 0.5956(8) 0.069(4) Uani 1 1 d . . . . .
H31C H 0.567270 0.167455 0.565069 0.083 Uiso 1 1 calc R U . . .
H31D H 0.581481 0.210502 0.648650 0.083 Uiso 1 1 calc R U . . .
C32B C 0.4182(6) 0.1827(4) 0.6288(6) 0.067(4) Uani 1 1 d G . . . .
C33B C 0.3531(8) 0.1405(4) 0.5815(5) 0.075(4) Uani 1 1 d G . . . .
H33B H 0.380921 0.122427 0.529423 0.090 Uiso 1 1 calc R U . . .
C34B C 0.2464(8) 0.1254(4) 0.6119(7) 0.101(6) Uani 1 1 d G . . . .
H34B H 0.202867 0.097236 0.580172 0.121 Uiso 1 1 calc R U . . .
C35B C 0.2048(6) 0.1525(5) 0.6896(7) 0.110(6) Uani 1 1 d G U . . .
H35B H 0.133440 0.142388 0.709982 0.132 Uiso 1 1 calc R U . . .
C36B C 0.2699(8) 0.1946(5) 0.7370(6) 0.086(5) Uani 1 1 d G U . . .
H36B H 0.242068 0.212729 0.789047 0.103 Uiso 1 1 calc R U . . .
C37B C 0.3766(8) 0.2097(4) 0.7066(6) 0.109(6) Uani 1 1 d G . . . .
H37B H 0.420122 0.237920 0.738301 0.131 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
Br1A C8A 1.865(6) . ?
Ni1A O1A 1.874(8) . ?
Ni1A N1A 1.871(10) . ?
Ni1A N3A 1.830(10) . ?
Ni1A N4A 1.856(10) . ?
O1A C1A 1.283(15) . ?
O2A C1A 1.273(16) . ?
O3A C12A 1.224(14) . ?
O4A C26A 1.260(18) . ?
N1A C2A 1.524(14) . ?
N1A C13A 1.231(14) . ?
N2A H2A 0.8600 . ?
N2A C4A 1.436(14) . ?
N2A C12A 1.432(15) . ?
N3A C25A 1.397(16) . ?
N3A C26A 1.409(17) . ?
N4A C27A 1.548(18) . ?
N4A C30A 1.552(17) . ?
N4A C31A 1.492(15) . ?
C1A C2A 1.524(17) . ?
C2A H2AA 0.9800 . ?
C2A C3A 1.558(15) . ?
C3A H3AA 0.9700 . ?
C3A H3AB 0.9700 . ?
C3A C4A 1.539(15) . ?
C4A H4A 0.9800 . ?
C4A C5A 1.447(14) . ?
C5A H5AA 0.9700 . ?
C5A H5AB 0.9700 . ?
C5A C6A 1.483(13) . ?
C11A C6A 1.3900 . ?
C11A C10A 1.3900 . ?
C11A C12A 1.483(11) . ?
C6A C7A 1.3900 . ?
C7A H7A 0.9300 . ?
C7A C8A 1.3900 . ?
C8A C9A 1.3900 . ?
C9A H9A 0.9300 . ?
C9A C10A 1.3900 . ?
C10A H10A 0.9300 . ?
C13A C14A 1.535(12) . ?
C13A C20A 1.494(17) . ?
C17A H17A 0.9300 . ?
C17A C18A 1.3900 . ?
C17A C16A 1.3900 . ?
C18A H18A 0.9300 . ?
C18A C19A 1.3900 . ?
C19A H19A 0.9300 . ?
C19A C14A 1.3900 . ?
C14A C15A 1.3900 . ?
C15A H15A 0.9300 . ?
C15A C16A 1.3900 . ?
C16A H16A 0.9300 . ?
C20A C21A 1.387(16) . ?
C20A C25A 1.418(17) . ?
C21A H21A 0.9300 . ?
C21A C22A 1.317(17) . ?
C22A H22A 0.9300 . ?
C22A C23A 1.448(19) . ?
C23A H23A 0.9300 . ?
C23A C24A 1.270(18) . ?
C24A H24A 0.9300 . ?
C24A C25A 1.407(18) . ?
C26A C27A 1.459(19) . ?
C27A H27A 0.9800 . ?
C27A C28A 1.603(18) . ?
C28A H28A 0.9700 . ?
C28A H28B 0.9700 . ?
C28A C29A 1.522(12) . ?
C29A H29A 0.9700 . ?
C29A H29B 0.9700 . ?
C29A C30A 1.51(2) . ?
C30A H30A 0.9700 . ?
C30A H30B 0.9700 . ?
C31A H31A 0.9700 . ?
C31A H31B 0.9700 . ?
C31A C32A 1.498(13) . ?
C32A C37A 1.3900 . ?
C32A C33A 1.3900 . ?
C37A H37A 0.9300 . ?
C37A C36A 1.3900 . ?
C36A H36A 0.9300 . ?
C36A C35A 1.3900 . ?
C35A H35A 0.9300 . ?
C35A C34A 1.3900 . ?
C34A H34A 0.9300 . ?
C34A C33A 1.3900 . ?
C33A H33A 0.9300 . ?
Br1B C8B 1.866(6) . ?
Ni1B O1B 1.794(8) . ?
Ni1B N1B 1.829(9) . ?
Ni1B N3B 1.877(10) . ?
Ni1B N4B 1.916(8) . ?
O1B C1B 1.300(16) . ?
O2B C1B 1.159(14) . ?
O3B C12B 1.306(17) . ?
O4B C26B 1.247(15) . ?
N1B C2B 1.476(14) . ?
N1B C13B 1.269(14) . ?
N2B H2B 0.8600 . ?
N2B C4B 1.462(14) . ?
N2B C12B 1.318(15) . ?
N3B C25B 1.441(11) . ?
N3B C26B 1.420(14) . ?
N4B C27B 1.530(15) . ?
N4B C30B 1.498(14) . ?
N4B C31B 1.537(15) . ?
C1B C2B 1.472(17) . ?
C2B H2BA 0.9800 . ?
C2B C3B 1.617(16) . ?
C3B H3BA 0.9700 . ?
C3B H3BB 0.9700 . ?
C3B C4B 1.518(15) . ?
C4B H4B 0.9800 . ?
C4B C5B 1.498(15) . ?
C5B H5BA 0.9700 . ?
C5B H5BB 0.9700 . ?
C5B C6B 1.512(13) . ?
C7B H7B 0.9300 . ?
C7B C8B 1.3900 . ?
C7B C6B 1.3900 . ?
C8B C9B 1.3900 . ?
C9B H9B 0.9300 . ?
C9B C10B 1.3900 . ?
C10B H10B 0.9300 . ?
C10B C11B 1.3900 . ?
C11B C6B 1.3900 . ?
C11B C12B 1.427(15) . ?
C13B C14B 1.544(12) . ?
C13B C20B 1.454(16) . ?
C18B H18B 0.9300 . ?
C18B C17B 1.3900 . ?
C18B C19B 1.3900 . ?
C17B H17B 0.9300 . ?
C17B C16B 1.3900 . ?
C16B H16B 0.9300 . ?
C16B C15B 1.3900 . ?
C15B H15B 0.9300 . ?
C15B C14B 1.3900 . ?
C14B C19B 1.3900 . ?
C19B H19B 0.9300 . ?
C22B H22B 0.9300 . ?
C22B C21B 1.3900 . ?
C22B C23B 1.3900 . ?
C21B H21B 0.9300 . ?
C21B C20B 1.3900 . ?
C20B C25B 1.3900 . ?
C25B C24B 1.3900 . ?
C24B H24B 0.9300 . ?
C24B C23B 1.3900 . ?
C23B H23B 0.9300 . ?
C26B C27B 1.426(17) . ?
C27B H27B 0.9800 . ?
C27B C28B 1.556(17) . ?
C28B H28C 0.9700 . ?
C28B H28D 0.9700 . ?
C28B C29B 1.61(2) . ?
C29B H29C 0.9700 . ?
C29B H29D 0.9700 . ?
C29B C30B 1.48(2) . ?
C30B H30C 0.9700 . ?
C30B H30D 0.9700 . ?
C31B H31C 0.9700 . ?
C31B H31D 0.9700 . ?
C31B C32B 1.524(13) . ?
C32B C33B 1.3900 . ?
C32B C37B 1.3900 . ?
C33B H33B 0.9300 . ?
C33B C34B 1.3900 . ?
C34B H34B 0.9300 . ?
C34B C35B 1.3900 . ?
C35B H35B 0.9300 . ?
C35B C36B 1.3900 . ?
C36B H36B 0.9300 . ?
C36B C37B 1.3900 . ?
C37B H37B 0.9300 . ?

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
N1A Ni1A O1A 86.8(4) . . ?
N3A Ni1A O1A 179.0(4) . . ?
N3A Ni1A N1A 94.0(5) . . ?
N3A Ni1A N4A 89.1(5) . . ?
N4A Ni1A O1A 90.1(4) . . ?
N4A Ni1A N1A 176.9(5) . . ?
C1A O1A Ni1A 114.5(9) . . ?
C2A N1A Ni1A 112.0(8) . . ?
C13A N1A Ni1A 125.1(9) . . ?
C13A N1A C2A 122.5(11) . . ?
C4A N2A H2A 117.0 . . ?
C12A N2A H2A 117.0 . . ?
C12A N2A C4A 126.0(10) . . ?
C25A N3A Ni1A 128.4(10) . . ?
C25A N3A C26A 118.2(12) . . ?
C26A N3A Ni1A 113.4(10) . . ?
C27A N4A Ni1A 106.8(8) . . ?
C27A N4A C30A 104.7(11) . . ?
C30A N4A Ni1A 115.7(9) . . ?
C31A N4A Ni1A 111.3(9) . . ?
C31A N4A C27A 111.7(11) . . ?
C31A N4A C30A 106.6(10) . . ?
O1A C1A C2A 118.2(13) . . ?
O2A C1A O1A 124.6(14) . . ?
O2A C1A C2A 116.7(13) . . ?
N1A C2A H2AA 110.2 . . ?
N1A C2A C3A 112.9(10) . . ?
C1A C2A N1A 106.0(11) . . ?
C1A C2A H2AA 110.2 . . ?
C1A C2A C3A 107.1(9) . . ?
C3A C2A H2AA 110.2 . . ?
C2A C3A H3AA 108.1 . . ?
C2A C3A H3AB 108.1 . . ?
H3AA C3A H3AB 107.3 . . ?
C4A C3A C2A 116.7(10) . . ?
C4A C3A H3AA 108.1 . . ?
C4A C3A H3AB 108.1 . . ?
N2A C4A C3A 105.5(10) . . ?
N2A C4A H4A 109.6 . . ?
N2A C4A C5A 110.6(10) . . ?
C3A C4A H4A 109.6 . . ?
C5A C4A C3A 111.7(10) . . ?
C5A C4A H4A 109.6 . . ?
C4A C5A H5AA 108.2 . . ?
C4A C5A H5AB 108.2 . . ?
C4A C5A C6A 116.3(10) . . ?
H5AA C5A H5AB 107.4 . . ?
C6A C5A H5AA 108.2 . . ?
C6A C5A H5AB 108.2 . . ?
C6A C11A C10A 120.0 . . ?
C6A C11A C12A 120.0(9) . . ?
C10A C11A C12A 119.9(9) . . ?
C11A C6A C5A 119.9(8) . . ?
C11A C6A C7A 120.0 . . ?
C7A C6A C5A 120.1(8) . . ?
C6A C7A H7A 120.0 . . ?
C6A C7A C8A 120.0 . . ?
C8A C7A H7A 120.0 . . ?
C7A C8A Br1A 122.5(6) . . ?
C9A C8A Br1A 117.4(6) . . ?
C9A C8A C7A 120.0 . . ?
C8A C9A H9A 120.0 . . ?
C10A C9A C8A 120.0 . . ?
C10A C9A H9A 120.0 . . ?
C11A C10A H10A 120.0 . . ?
C9A C10A C11A 120.0 . . ?
C9A C10A H10A 120.0 . . ?
O3A C12A N2A 121.2(11) . . ?
O3A C12A C11A 123.9(12) . . ?
N2A C12A C11A 113.6(11) . . ?
N1A C13A C14A 119.1(11) . . ?
N1A C13A C20A 127.1(11) . . ?
C20A C13A C14A 113.7(11) . . ?
C18A C17A H17A 120.0 . . ?
C18A C17A C16A 120.0 . . ?
C16A C17A H17A 120.0 . . ?
C17A C18A H18A 120.0 . . ?
C19A C18A C17A 120.0 . . ?
C19A C18A H18A 120.0 . . ?
C18A C19A H19A 120.0 . . ?
C14A C19A C18A 120.0 . . ?
C14A C19A H19A 120.0 . . ?
C19A C14A C13A 117.9(9) . . ?
C19A C14A C15A 120.0 . . ?
C15A C14A C13A 122.1(9) . . ?
C14A C15A H15A 120.0 . . ?
C16A C15A C14A 120.0 . . ?
C16A C15A H15A 120.0 . . ?
C17A C16A H16A 120.0 . . ?
C15A C16A C17A 120.0 . . ?
C15A C16A H16A 120.0 . . ?
C21A C20A C13A 123.3(13) . . ?
C21A C20A C25A 114.9(13) . . ?
C25A C20A C13A 121.9(12) . . ?
C20A C21A H21A 113.5 . . ?
C22A C21A C20A 133.0(15) . . ?
C22A C21A H21A 113.5 . . ?
C21A C22A H22A 125.0 . . ?
C21A C22A C23A 110.0(14) . . ?
C23A C22A H22A 125.0 . . ?
C22A C23A H23A 120.4 . . ?
C24A C23A C22A 119.3(14) . . ?
C24A C23A H23A 120.4 . . ?
C23A C24A H24A 114.8 . . ?
C23A C24A C25A 130.4(15) . . ?
C25A C24A H24A 114.8 . . ?
N3A C25A C20A 118.3(13) . . ?
N3A C25A C24A 129.6(14) . . ?
C24A C25A C20A 112.0(13) . . ?
O4A C26A N3A 126.8(14) . . ?
O4A C26A C27A 121.5(14) . . ?
N3A C26A C27A 111.5(15) . . ?
N4A C27A H27A 108.9 . . ?
N4A C27A C28A 99.9(12) . . ?
C26A C27A N4A 113.0(13) . . ?
C26A C27A H27A 108.9 . . ?
C26A C27A C28A 116.8(13) . . ?
C28A C27A H27A 108.9 . . ?
C27A C28A H28A 109.6 . . ?
C27A C28A H28B 109.6 . . ?
H28A C28A H28B 108.1 . . ?
C29A C28A C27A 110.1(14) . . ?
C29A C28A H28A 109.6 . . ?
C29A C28A H28B 109.6 . . ?
C28A C29A H29A 112.6 . . ?
C28A C29A H29B 112.6 . . ?
C28A C29A C30A 95.6(14) . . ?
H29A C29A H29B 110.1 . . ?
C30A C29A H29A 112.6 . . ?
C30A C29A H29B 112.6 . . ?
N4A C30A H30A 108.9 . . ?
N4A C30A H30B 108.9 . . ?
C29A C30A N4A 113.2(13) . . ?
C29A C30A H30A 108.9 . . ?
C29A C30A H30B 108.9 . . ?
H30A C30A H30B 107.7 . . ?
N4A C31A H31A 108.4 . . ?
N4A C31A H31B 108.4 . . ?
N4A C31A C32A 115.6(11) . . ?
H31A C31A H31B 107.4 . . ?
C32A C31A H31A 108.4 . . ?
C32A C31A H31B 108.4 . . ?
C37A C32A C31A 118.0(9) . . ?
C37A C32A C33A 120.0 . . ?
C33A C32A C31A 121.9(9) . . ?
C32A C37A H37A 120.0 . . ?
C36A C37A C32A 120.0 . . ?
C36A C37A H37A 120.0 . . ?
C37A C36A H36A 120.0 . . ?
C37A C36A C35A 120.0 . . ?
C35A C36A H36A 120.0 . . ?
C36A C35A H35A 120.0 . . ?
C36A C35A C34A 120.0 . . ?
C34A C35A H35A 120.0 . . ?
C35A C34A H34A 120.0 . . ?
C33A C34A C35A 120.0 . . ?
C33A C34A H34A 120.0 . . ?
C32A C33A H33A 120.0 . . ?
C34A C33A C32A 120.0 . . ?
C34A C33A H33A 120.0 . . ?
O1B Ni1B N1B 86.4(4) . . ?
O1B Ni1B N3B 176.5(4) . . ?
O1B Ni1B N4B 91.9(4) . . ?
N1B Ni1B N3B 95.1(5) . . ?
N1B Ni1B N4B 176.6(5) . . ?
N3B Ni1B N4B 86.8(4) . . ?
C1B O1B Ni1B 115.0(8) . . ?
C2B N1B Ni1B 109.9(8) . . ?
C13B N1B Ni1B 126.2(9) . . ?
C13B N1B C2B 123.4(11) . . ?
C4B N2B H2B 120.4 . . ?
C12B N2B H2B 120.4 . . ?
C12B N2B C4B 119.2(12) . . ?
C25B N3B Ni1B 123.6(7) . . ?
C26B N3B Ni1B 111.6(9) . . ?
C26B N3B C25B 124.4(10) . . ?
C27B N4B Ni1B 102.7(7) . . ?
C27B N4B C31B 112.8(9) . . ?
C30B N4B Ni1B 117.1(8) . . ?
C30B N4B C27B 106.8(9) . . ?
C30B N4B C31B 111.4(9) . . ?
C31B N4B Ni1B 105.9(7) . . ?
O1B C1B C2B 115.5(12) . . ?
O2B C1B O1B 125.4(15) . . ?
O2B C1B C2B 118.9(15) . . ?
N1B C2B C1B 105.1(11) . . ?
N1B C2B H2BA 111.5 . . ?
N1B C2B C3B 107.8(9) . . ?
C1B C2B H2BA 111.5 . . ?
C1B C2B C3B 109.3(11) . . ?
C3B C2B H2BA 111.5 . . ?
C2B C3B H3BA 108.1 . . ?
C2B C3B H3BB 108.1 . . ?
H3BA C3B H3BB 107.3 . . ?
C4B C3B C2B 116.6(10) . . ?
C4B C3B H3BA 108.1 . . ?
C4B C3B H3BB 108.1 . . ?
N2B C4B C3B 107.7(10) . . ?
N2B C4B H4B 106.9 . . ?
N2B C4B C5B 115.2(10) . . ?
C3B C4B H4B 106.9 . . ?
C5B C4B C3B 112.6(10) . . ?
C5B C4B H4B 106.9 . . ?
C4B C5B H5BA 110.2 . . ?
C4B C5B H5BB 110.2 . . ?
C4B C5B C6B 107.7(10) . . ?
H5BA C5B H5BB 108.5 . . ?
C6B C5B H5BA 110.2 . . ?
C6B C5B H5BB 110.2 . . ?
C8B C7B H7B 120.0 . . ?
C8B C7B C6B 120.0 . . ?
C6B C7B H7B 120.0 . . ?
C7B C8B Br1B 117.8(5) . . ?
C7B C8B C9B 120.0 . . ?
C9B C8B Br1B 122.0(5) . . ?
C8B C9B H9B 120.0 . . ?
C10B C9B C8B 120.0 . . ?
C10B C9B H9B 120.0 . . ?
C9B C10B H10B 120.0 . . ?
C11B C10B C9B 120.0 . . ?
C11B C10B H10B 120.0 . . ?
C10B C11B C6B 120.0 . . ?
C10B C11B C12B 118.9(9) . . ?
C6B C11B C12B 120.9(10) . . ?
C7B C6B C5B 120.0(8) . . ?
C11B C6B C5B 119.9(8) . . ?
C11B C6B C7B 120.0 . . ?
O3B C12B N2B 116.3(13) . . ?
O3B C12B C11B 123.7(13) . . ?
N2B C12B C11B 119.6(15) . . ?
N1B C13B C14B 115.0(12) . . ?
N1B C13B C20B 129.0(10) . . ?
C20B C13B C14B 115.9(10) . . ?
C17B C18B H18B 120.0 . . ?
C17B C18B C19B 120.0 . . ?
C19B C18B H18B 120.0 . . ?
C18B C17B H17B 120.0 . . ?
C18B C17B C16B 120.0 . . ?
C16B C17B H17B 120.0 . . ?
C17B C16B H16B 120.0 . . ?
C17B C16B C15B 120.0 . . ?
C15B C16B H16B 120.0 . . ?
C16B C15B H15B 120.0 . . ?
C14B C15B C16B 120.0 . . ?
C14B C15B H15B 120.0 . . ?
C15B C14B C13B 121.2(8) . . ?
C15B C14B C19B 120.0 . . ?
C19B C14B C13B 118.5(8) . . ?
C18B C19B H19B 120.0 . . ?
C14B C19B C18B 120.0 . . ?
C14B C19B H19B 120.0 . . ?
C21B C22B H22B 120.0 . . ?
C21B C22B C23B 120.0 . . ?
C23B C22B H22B 120.0 . . ?
C22B C21B H21B 120.0 . . ?
C20B C21B C22B 120.0 . . ?
C20B C21B H21B 120.0 . . ?
C21B C20B C13B 120.3(7) . . ?
C21B C20B C25B 120.0 . . ?
C25B C20B C13B 119.6(7) . . ?
C20B C25B N3B 122.7(7) . . ?
C24B C25B N3B 117.3(7) . . ?
C24B C25B C20B 120.0 . . ?
C25B C24B H24B 120.0 . . ?
C25B C24B C23B 120.0 . . ?
C23B C24B H24B 120.0 . . ?
C22B C23B H23B 120.0 . . ?
C24B C23B C22B 120.0 . . ?
C24B C23B H23B 120.0 . . ?
O4B C26B N3B 122.1(13) . . ?
O4B C26B C27B 125.3(12) . . ?
N3B C26B C27B 112.5(13) . . ?
N4B C27B H27B 108.8 . . ?
N4B C27B C28B 105.5(11) . . ?
C26B C27B N4B 113.2(10) . . ?
C26B C27B H27B 108.8 . . ?
C26B C27B C28B 111.6(11) . . ?
C28B C27B H27B 108.8 . . ?
C27B C28B H28C 111.9 . . ?
C27B C28B H28D 111.9 . . ?
C27B C28B C29B 99.4(12) . . ?
H28C C28B H28D 109.6 . . ?
C29B C28B H28C 111.9 . . ?
C29B C28B H28D 111.9 . . ?
C28B C29B H29C 109.5 . . ?
C28B C29B H29D 109.5 . . ?
H29C C29B H29D 108.1 . . ?
C30B C29B C28B 110.6(14) . . ?
C30B C29B H29C 109.5 . . ?
C30B C29B H29D 109.5 . . ?
N4B C30B H30C 112.1 . . ?
N4B C30B H30D 112.1 . . ?
C29B C30B N4B 98.2(12) . . ?
C29B C30B H30C 112.1 . . ?
C29B C30B H30D 112.1 . . ?
H30C C30B H30D 109.8 . . ?
N4B C31B H31C 108.0 . . ?
N4B C31B H31D 108.0 . . ?
H31C C31B H31D 107.3 . . ?
C32B C31B N4B 117.1(9) . . ?
C32B C31B H31C 108.0 . . ?
C32B C31B H31D 108.0 . . ?
C33B C32B C31B 121.2(8) . . ?
C33B C32B C37B 120.0 . . ?
C37B C32B C31B 118.7(8) . . ?
C32B C33B H33B 120.0 . . ?
C32B C33B C34B 120.0 . . ?
C34B C33B H33B 120.0 . . ?
C33B C34B H34B 120.0 . . ?
C35B C34B C33B 120.0 . . ?
C35B C34B H34B 120.0 . . ?
C34B C35B H35B 120.0 . . ?
C34B C35B C36B 120.0 . . ?
C36B C35B H35B 120.0 . . ?
C35B C36B H36B 120.0 . . ?
C37B C36B C35B 120.0 . . ?
C37B C36B H36B 120.0 . . ?
C32B C37B H37B 120.0 . . ?
C36B C37B C32B 120.0 . . ?
C36B C37B H37B 120.0 . . ?

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
Br1A C8A C9A C10A -176.5(6) . . . . ?
Ni1A O1A C1A O2A 177.0(11) . . . . ?
Ni1A O1A C1A C2A -11.5(15) . . . . ?
Ni1A N1A C2A C1A 10.1(12) . . . . ?
Ni1A N1A C2A C3A -106.9(9) . . . . ?
Ni1A N1A C13A C14A -168.2(8) . . . . ?
Ni1A N1A C13A C20A 8.6(19) . . . . ?
Ni1A N3A C25A C20A -16.0(18) . . . . ?
Ni1A N3A C25A C24A 158.9(13) . . . . ?
Ni1A N3A C26A O4A 155.5(14) . . . . ?
Ni1A N3A C26A C27A -19.5(15) . . . . ?
Ni1A N4A C27A C26A 14.2(14) . . . . ?
Ni1A N4A C27A C28A -110.7(10) . . . . ?
Ni1A N4A C30A C29A 129.9(13) . . . . ?
Ni1A N4A C31A C32A -57.5(13) . . . . ?
O1A Ni1A N1A C2A -13.3(8) . . . . ?
O1A Ni1A N1A C13A 160.0(11) . . . . ?
O1A Ni1A N4A C27A 159.2(8) . . . . ?
O1A Ni1A N4A C30A 43.1(10) . . . . ?
O1A Ni1A N4A C31A -78.7(8) . . . . ?
O1A C1A C2A N1A 0.8(16) . . . . ?
O1A C1A C2A C3A 121.6(12) . . . . ?
O2A C1A C2A N1A 173.0(12) . . . . ?
O2A C1A C2A C3A -66.3(15) . . . . ?
O4A C26A C27A N4A -172.5(14) . . . . ?
O4A C26A C27A C28A -57(2) . . . . ?
N1A Ni1A O1A C1A 14.3(9) . . . . ?
N1A Ni1A N3A C25A 24.8(11) . . . . ?
N1A Ni1A N3A C26A -155.8(9) . . . . ?
N1A C2A C3A C4A 40.6(14) . . . . ?
N1A C13A C14A C19A 82.7(12) . . . . ?
N1A C13A C14A C15A -99.8(12) . . . . ?
N1A C13A C20A C21A -172.8(13) . . . . ?
N1A C13A C20A C25A 8(2) . . . . ?
N2A C4A C5A C6A 41.4(15) . . . . ?
N3A Ni1A N1A C2A 166.2(8) . . . . ?
N3A Ni1A N1A C13A -20.5(11) . . . . ?
N3A Ni1A N4A C27A -20.3(9) . . . . ?
N3A Ni1A N4A C30A -136.3(10) . . . . ?
N3A Ni1A N4A C31A 101.8(8) . . . . ?
N3A C26A C27A N4A 2.7(18) . . . . ?
N3A C26A C27A C28A 117.9(14) . . . . ?
N4A Ni1A O1A C1A -165.4(9) . . . . ?
N4A Ni1A N3A C25A -155.6(11) . . . . ?
N4A Ni1A N3A C26A 23.9(10) . . . . ?
N4A C27A C28A C29A -35.2(16) . . . . ?
N4A C31A C32A C37A 83.3(12) . . . . ?
N4A C31A C32A C33A -98.0(12) . . . . ?
C1A C2A C3A C4A -75.7(13) . . . . ?
C2A N1A C13A C14A 4.5(18) . . . . ?
C2A N1A C13A C20A -178.7(11) . . . . ?
C2A C3A C4A N2A -171.4(9) . . . . ?
C2A C3A C4A C5A 68.3(13) . . . . ?
C3A C4A C5A C6A 158.6(10) . . . . ?
C4A N2A C12A O3A -165.3(13) . . . . ?
C4A N2A C12A C11A 1.7(18) . . . . ?
C4A C5A C6A C11A -26.3(14) . . . . ?
C4A C5A C6A C7A 152.8(9) . . . . ?
C5A C6A C7A C8A -179.2(9) . . . . ?
C11A C6A C7A C8A 0.0 . . . . ?
C6A C11A C10A C9A 0.0 . . . . ?
C6A C11A C12A O3A -176.4(12) . . . . ?
C6A C11A C12A N2A 17.0(14) . . . . ?
C6A C7A C8A Br1A 176.3(6) . . . . ?
C6A C7A C8A C9A 0.0 . . . . ?
C7A C8A C9A C10A 0.0 . . . . ?
C8A C9A C10A C11A 0.0 . . . . ?
C10A C11A C6A C5A 179.2(9) . . . . ?
C10A C11A C6A C7A 0.0 . . . . ?
C10A C11A C12A O3A -0.4(18) . . . . ?
C10A C11A C12A N2A -167.0(8) . . . . ?
C12A N2A C4A C3A -151.6(11) . . . . ?
C12A N2A C4A C5A -30.6(17) . . . . ?
C12A C11A C6A C5A -4.9(11) . . . . ?
C12A C11A C6A C7A 176.0(9) . . . . ?
C12A C11A C10A C9A -176.0(9) . . . . ?
C13A N1A C2A C1A -163.4(12) . . . . ?
C13A N1A C2A C3A 79.6(15) . . . . ?
C13A C14A C15A C16A -177.4(10) . . . . ?
C13A C20A C21A C22A -177.6(16) . . . . ?
C13A C20A C25A N3A -4(2) . . . . ?
C13A C20A C25A C24A -179.7(12) . . . . ?
C17A C18A C19A C14A 0.0 . . . . ?
C18A C17A C16A C15A 0.0 . . . . ?
C18A C19A C14A C13A 177.5(9) . . . . ?
C18A C19A C14A C15A 0.0 . . . . ?
C19A C14A C15A C16A 0.0 . . . . ?
C14A C13A C20A C21A 4.2(17) . . . . ?
C14A C13A C20A C25A -175.3(12) . . . . ?
C14A C15A C16A C17A 0.0 . . . . ?
C16A C17A C18A C19A 0.0 . . . . ?
C20A C13A C14A C19A -94.5(10) . . . . ?
C20A C13A C14A C15A 82.9(11) . . . . ?
C20A C21A C22A C23A -6(3) . . . . ?
C21A C20A C25A N3A 176.5(12) . . . . ?
C21A C20A C25A C24A 0.7(19) . . . . ?
C21A C22A C23A C24A 8(2) . . . . ?
C22A C23A C24A C25A -7(3) . . . . ?
C23A C24A C25A N3A -172.9(17) . . . . ?
C23A C24A C25A C20A 2(3) . . . . ?
C25A N3A C26A O4A -25(2) . . . . ?
C25A N3A C26A C27A 160.0(12) . . . . ?
C25A C20A C21A C22A 2(2) . . . . ?
C26A N3A C25A C20A 164.5(13) . . . . ?
C26A N3A C25A C24A -21(2) . . . . ?
C26A C27A C28A C29A -157.4(15) . . . . ?
C27A N4A C30A C29A 12.7(17) . . . . ?
C27A N4A C31A C32A 61.7(15) . . . . ?
C27A C28A C29A C30A 40.7(17) . . . . ?
C28A C29A C30A N4A -32.2(18) . . . . ?
C30A N4A C27A C26A 137.4(13) . . . . ?
C30A N4A C27A C28A 12.6(14) . . . . ?
C30A N4A C31A C32A 175.5(11) . . . . ?
C31A N4A C27A C26A -107.6(13) . . . . ?
C31A N4A C27A C28A 127.5(11) . . . . ?
C31A N4A C30A C29A -105.8(15) . . . . ?
C31A C32A C37A C36A 178.7(10) . . . . ?
C31A C32A C33A C34A -178.7(10) . . . . ?
C32A C37A C36A C35A 0.0 . . . . ?
C37A C32A C33A C34A 0.0 . . . . ?
C37A C36A C35A C34A 0.0 . . . . ?
C36A C35A C34A C33A 0.0 . . . . ?
C35A C34A C33A C32A 0.0 . . . . ?
C33A C32A C37A C36A 0.0 . . . . ?
Br1B C8B C9B C10B 175.3(6) . . . . ?
Ni1B O1B C1B O2B -171.2(13) . . . . ?
Ni1B O1B C1B C2B 3.8(16) . . . . ?
Ni1B N1B C2B C1B 29.7(11) . . . . ?
Ni1B N1B C2B C3B -86.8(10) . . . . ?
Ni1B N1B C13B C14B 178.5(7) . . . . ?
Ni1B N1B C13B C20B -0.7(19) . . . . ?
Ni1B N3B C25B C20B -18.4(10) . . . . ?
Ni1B N3B C25B C24B 159.6(5) . . . . ?
Ni1B N3B C26B O4B 167.1(11) . . . . ?
Ni1B N3B C26B C27B -10.2(13) . . . . ?
Ni1B N4B C27B C26B 34.5(12) . . . . ?
Ni1B N4B C27B C28B -87.8(9) . . . . ?
Ni1B N4B C30B C29B 70.1(12) . . . . ?
Ni1B N4B C31B C32B -163.6(8) . . . . ?
O1B Ni1B N1B C2B -24.2(8) . . . . ?
O1B Ni1B N1B C13B 164.1(11) . . . . ?
O1B C1B C2B N1B -21.8(16) . . . . ?
O1B C1B C2B C3B 93.7(14) . . . . ?
O2B C1B C2B N1B 153.5(14) . . . . ?
O2B C1B C2B C3B -91.0(16) . . . . ?
O4B C26B C27B N4B 165.8(13) . . . . ?
O4B C26B C27B C28B -75.4(19) . . . . ?
N1B Ni1B O1B C1B 12.1(10) . . . . ?
N1B Ni1B N3B C25B 21.3(8) . . . . ?
N1B Ni1B N3B C26B -151.5(8) . . . . ?
N1B C2B C3B C4B 171.8(10) . . . . ?
N1B C13B C14B C15B -98.2(11) . . . . ?
N1B C13B C14B C19B 88.2(12) . . . . ?
N1B C13B C20B C21B -167.3(11) . . . . ?
N1B C13B C20B C25B 9.8(16) . . . . ?
N2B C4B C5B C6B -46.8(14) . . . . ?
N3B Ni1B N1B C2B 159.1(8) . . . . ?
N3B Ni1B N1B C13B -12.6(11) . . . . ?
N3B C25B C24B C23B -178.0(8) . . . . ?
N3B C26B C27B N4B -17.0(16) . . . . ?
N3B C26B C27B C28B 101.8(13) . . . . ?
N4B Ni1B O1B C1B -165.0(10) . . . . ?
N4B Ni1B N3B C25B -161.6(8) . . . . ?
N4B Ni1B N3B C26B 25.6(8) . . . . ?
N4B C27B C28B C29B -11.3(13) . . . . ?
N4B C31B C32B C33B 90.7(11) . . . . ?
N4B C31B C32B C37B -87.5(11) . . . . ?
C1B C2B C3B C4B 58.1(15) . . . . ?
C2B N1B C13B C14B 7.8(16) . . . . ?
C2B N1B C13B C20B -171.3(10) . . . . ?
C2B C3B C4B N2B -171.8(10) . . . . ?
C2B C3B C4B C5B 60.1(15) . . . . ?
C3B C4B C5B C6B 77.3(13) . . . . ?
C4B N2B C12B O3B 166.1(11) . . . . ?
C4B N2B C12B C11B -6.6(18) . . . . ?
C4B C5B C6B C7B -156.2(7) . . . . ?
C4B C5B C6B C11B 27.0(12) . . . . ?
C7B C8B C9B C10B 0.0 . . . . ?
C8B C7B C6B C5B -176.8(9) . . . . ?
C8B C7B C6B C11B 0.0 . . . . ?
C8B C9B C10B C11B 0.0 . . . . ?
C9B C10B C11B C6B 0.0 . . . . ?
C9B C10B C11B C12B 174.2(9) . . . . ?
C10B C11B C6B C5B 176.8(9) . . . . ?
C10B C11B C6B C7B 0.0 . . . . ?
C10B C11B C12B O3B -1.3(16) . . . . ?
C10B C11B C12B N2B 171.0(10) . . . . ?
C6B C7B C8B Br1B -175.5(6) . . . . ?
C6B C7B C8B C9B 0.0 . . . . ?
C6B C11B C12B O3B 172.8(10) . . . . ?
C6B C11B C12B N2B -14.9(15) . . . . ?
C12B N2B C4B C3B -87.1(14) . . . . ?
C12B N2B C4B C5B 39.6(16) . . . . ?
C12B C11B C6B C5B 2.8(10) . . . . ?
C12B C11B C6B C7B -174.0(9) . . . . ?
C13B N1B C2B C1B -158.3(12) . . . . ?
C13B N1B C2B C3B 85.2(14) . . . . ?
C13B C14B C19B C18B 173.6(10) . . . . ?
C13B C20B C25B N3B 0.8(9) . . . . ?
C13B C20B C25B C24B -177.1(8) . . . . ?
C18B C17B C16B C15B 0.0 . . . . ?
C17B C18B C19B C14B 0.0 . . . . ?
C17B C16B C15B C14B 0.0 . . . . ?
C16B C15B C14B C13B -173.5(10) . . . . ?
C16B C15B C14B C19B 0.0 . . . . ?
C15B C14B C19B C18B 0.0 . . . . ?
C14B C13B C20B C21B 13.6(12) . . . . ?
C14B C13B C20B C25B -169.3(7) . . . . ?
C19B C18B C17B C16B 0.0 . . . . ?
C22B C21B C20B C13B 177.1(8) . . . . ?
C22B C21B C20B C25B 0.0 . . . . ?
C21B C22B C23B C24B 0.0 . . . . ?
C21B C20B C25B N3B 177.9(9) . . . . ?
C21B C20B C25B C24B 0.0 . . . . ?
C20B C13B C14B C15B 81.0(11) . . . . ?
C20B C13B C14B C19B -92.5(9) . . . . ?
C20B C25B C24B C23B 0.0 . . . . ?
C25B N3B C26B O4B -5.6(19) . . . . ?
C25B N3B C26B C27B 177.1(10) . . . . ?
C25B C24B C23B C22B 0.0 . . . . ?
C23B C22B C21B C20B 0.0 . . . . ?
C26B N3B C25B C20B 153.5(9) . . . . ?
C26B N3B C25B C24B -28.5(13) . . . . ?
C26B C27B C28B C29B -134.6(13) . . . . ?
C27B N4B C30B C29B -44.2(13) . . . . ?
C27B N4B C31B C32B -52.0(13) . . . . ?
C27B C28B C29B C30B -16.6(16) . . . . ?
C28B C29B C30B N4B 37.2(15) . . . . ?
C30B N4B C27B C26B 158.2(11) . . . . ?
C30B N4B C27B C28B 35.9(12) . . . . ?
C30B N4B C31B C32B 68.1(13) . . . . ?
C31B N4B C27B C26B -79.1(13) . . . . ?
C31B N4B C27B C28B 158.6(10) . . . . ?
C31B N4B C30B C29B -167.8(11) . . . . ?
C31B C32B C33B C34B -178.1(9) . . . . ?
C31B C32B C37B C36B 178.2(9) . . . . ?
C32B C33B C34B C35B 0.0 . . . . ?
C33B C32B C37B C36B 0.0 . . . . ?
C33B C34B C35B C36B 0.0 . . . . ?
C34B C35B C36B C37B 0.0 . . . . ?
C35B C36B C37B C32B 0.0 . . . . ?
C37B C32B C33B C34B 0.0 . . . . ?

_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 0.039 -0.069 0.274 453.4 179.4 ?
2 -0.980 0.431 0.726 453.4 176.3 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.875(16)
2 0.125(16)

