# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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_2025102902_0m_pl_sq
_database_code_depnum_ccdc_archive 'CCDC 2502780'
loop_
_audit_author_name
_audit_author_address
'Jingfeng Yue'
;University
China
;
_audit_update_record             
;
2025-11-13 deposited with the CCDC.	2026-03-23 downloaded from the CCDC.
;
_audit_creation_date             2025-11-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C62 H60 Br2 N2 Ni'
_chemical_formula_sum            'C62 H60 Br2 N2 Ni'
_chemical_formula_weight         1051.65
_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'

_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      orthorhombic
_space_group_IT_number           56
_space_group_name_H-M_alt        'P c c n'
_space_group_name_Hall           '-P 2ab 2ac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'x+1/2, -y, -z+1/2'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'-x-1/2, y, z-1/2'
'x, -y-1/2, z-1/2'

_cell_length_a                   14.7157(9)
_cell_length_b                   19.3384(14)
_cell_length_c                   22.4651(12)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6393.1(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5784
_cell_measurement_temperature    302(2)
_cell_measurement_theta_max      22.764
_cell_measurement_theta_min      2.513
_shelx_estimated_absorpt_T_max   0.857
_shelx_estimated_absorpt_T_min   0.857
_exptl_absorpt_coefficient_mu    1.587
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.5769
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            'clear reddish red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.093
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2176
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1155
_diffrn_reflns_av_unetI/netI     0.1197
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            46313
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.107
_diffrn_reflns_theta_min         2.513
_diffrn_ambient_temperature      302.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'bruker apex ccd'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3660
_reflns_number_total             9355
_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    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.271
_refine_diff_density_min         -0.465
_refine_diff_density_rms         0.054
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.975
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     309
_refine_ls_number_reflns         9355
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1782
_refine_ls_R_factor_gt           0.0623
_refine_ls_restrained_S_all      0.975
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0748P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1346
_refine_ls_wR_factor_ref         0.1748
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C11(H11), C8(H8)
2.b Aromatic/amide H refined with riding coordinates:
 C26(H26), C36(H36), C13(H13), C21(H21), C41(H41), C38(H38), C37(H37),
 C44(H44), C25(H25), C18(H18), C14(H14), C22(H22), C17(H17)
2.c Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C9(H9A,H9B,H9C), C16(H16A,H16B,H16C), C43(H43A,H43B,
 H43C), C24(H24A,H24B,H24C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.29627(3) 0.14961(2) 0.03903(2) 0.07650(19) Uani 1 1 d . . . . .
Ni1 Ni 0.250000 0.250000 0.08758(2) 0.0534(2) Uani 1 2 d S T P . .
N1 N 0.16422(18) 0.22562(13) 0.15504(11) 0.0422(6) Uani 1 1 d . . . . .
C39 C 0.0716(2) 0.20079(18) 0.15327(12) 0.0445(8) Uani 1 1 d . . . . .
C28 C 0.2015(2) 0.23843(16) 0.20562(12) 0.0401(7) Uani 1 1 d . . . . .
C20 C 0.1731(2) 0.06851(17) 0.21704(15) 0.0505(9) Uani 1 1 d . . . . .
C35 C 0.1725(2) 0.23429(17) 0.26766(13) 0.0478(8) Uani 1 1 d . . . . .
C26 C 0.2664(3) 0.07417(19) 0.22657(17) 0.0625(10) Uani 1 1 d . . . . .
H26 H 0.304701 0.081381 0.194224 0.075 Uiso 1 1 calc R . . . .
C45 C 0.0559(2) 0.12947(17) 0.15391(14) 0.0474(8) Uani 1 1 d . . . . .
C12 C 0.1113(2) 0.01096(18) 0.12225(14) 0.0503(9) Uani 1 1 d . . . . .
C11 C 0.1353(2) 0.07821(17) 0.15446(14) 0.0490(8) Uani 1 1 d . . . . .
H11 H 0.183978 0.099756 0.131184 0.059 Uiso 1 1 calc R . . . .
C36 C 0.0910(3) 0.2198(2) 0.29570(15) 0.0621(10) Uani 1 1 d . . . . .
H36 H 0.038827 0.209531 0.274060 0.075 Uiso 1 1 calc R . . . .
C34 C 0.250000 0.250000 0.30204(18) 0.0462(12) Uani 1 2 d S T P . .
C40 C 0.0000(2) 0.24864(18) 0.15179(15) 0.0542(9) Uani 1 1 d . . . . .
C13 C 0.1114(3) 0.0103(2) 0.06075(16) 0.0676(11) Uani 1 1 d . . . . .
H13 H 0.126501 0.050447 0.040215 0.081 Uiso 1 1 calc R . . . .
C8 C 0.0141(3) 0.32645(19) 0.14836(16) 0.0619(10) Uani 1 1 d . . . . .
H8 H 0.079462 0.335111 0.144262 0.074 Uiso 1 1 calc R . . . .
C21 C 0.1187(3) 0.0557(2) 0.26619(16) 0.0671(11) Uani 1 1 d . . . . .
H21 H 0.056263 0.050564 0.261340 0.081 Uiso 1 1 calc R . . . .
C10 C -0.0187(3) 0.3626(2) 0.2055(2) 0.0886(14) Uani 1 1 d . . . . .
H10A H -0.082963 0.355949 0.209890 0.133 Uiso 1 1 calc GR . . . .
H10B H -0.005653 0.411156 0.203063 0.133 Uiso 1 1 calc GR . . . .
H10C H 0.012195 0.343208 0.239282 0.133 Uiso 1 1 calc GR . . . .
C41 C -0.0882(3) 0.2227(2) 0.15395(17) 0.0693(11) Uani 1 1 d . . . . .
H41 H -0.136666 0.253552 0.154330 0.083 Uiso 1 1 calc R . . . .
C38 C 0.1664(3) 0.2350(2) 0.39146(17) 0.0793(14) Uani 1 1 d . . . . .
H38 H 0.162772 0.234477 0.432793 0.095 Uiso 1 1 calc R . . . .
C37 C 0.0903(3) 0.2212(2) 0.35905(17) 0.0762(13) Uani 1 1 d . . . . .
H37 H 0.036139 0.212353 0.378959 0.091 Uiso 1 1 calc R . . . .
C44 C -0.0332(3) 0.1070(2) 0.15561(16) 0.0648(11) Uani 1 1 d . . . . .
H44 H -0.044743 0.059771 0.156834 0.078 Uiso 1 1 calc R . . . .
C25 C 0.3033(3) 0.0693(2) 0.28300(19) 0.0719(12) Uani 1 1 d . . . . .
H25 H 0.365791 0.073618 0.288016 0.086 Uiso 1 1 calc R . . . .
C15 C 0.0661(3) -0.1090(2) 0.05657(19) 0.0762(12) Uani 1 1 d . . . . .
C18 C 0.0894(3) -0.0497(2) 0.15026(17) 0.0783(13) Uani 1 1 d . . . . .
H18 H 0.089707 -0.051934 0.191608 0.094 Uiso 1 1 calc R . . . .
C14 C 0.0897(3) -0.0487(2) 0.02906(17) 0.0779(13) Uani 1 1 d . . . . .
H14 H 0.091204 -0.047217 -0.012312 0.094 Uiso 1 1 calc R . . . .
C33 C 0.250000 0.250000 0.3644(2) 0.0605(14) Uani 1 2 d S T P . .
C42 C -0.1060(3) 0.1525(2) 0.1555(2) 0.0795(13) Uani 1 1 d . . . . .
C22 C 0.1570(4) 0.0504(2) 0.32309(17) 0.0765(13) Uani 1 1 d . . . . .
H22 H 0.119549 0.041526 0.355558 0.092 Uiso 1 1 calc R . . . .
C17 C 0.0664(4) -0.1082(2) 0.11686(19) 0.0948(16) Uani 1 1 d . . . . .
H17 H 0.050655 -0.148447 0.137006 0.114 Uiso 1 1 calc R . . . .
C23 C 0.2488(4) 0.0582(2) 0.33182(17) 0.0728(12) Uani 1 1 d . . . . .
C9 C -0.0332(3) 0.3576(2) 0.0947(2) 0.0939(15) Uani 1 1 d . . . . .
H9A H -0.012087 0.335138 0.059177 0.141 Uiso 1 1 calc GR . . . .
H9B H -0.019802 0.406076 0.092572 0.141 Uiso 1 1 calc GR . . . .
H9C H -0.097622 0.351134 0.098429 0.141 Uiso 1 1 calc GR . . . .
C16 C 0.0405(4) -0.1728(2) 0.0206(2) 0.122(2) Uani 1 1 d . . . . .
H16A H -0.018058 -0.189094 0.033140 0.183 Uiso 1 1 calc GR . . . .
H16B H 0.084995 -0.208306 0.026881 0.183 Uiso 1 1 calc GR . . . .
H16C H 0.038368 -0.161089 -0.020918 0.183 Uiso 1 1 calc GR . . . .
C43 C -0.2042(3) 0.1259(3) 0.1592(3) 0.137(3) Uani 1 1 d . . . . .
H43A H -0.241226 0.159395 0.179371 0.206 Uiso 1 1 calc GR . . . .
H43B H -0.205460 0.083053 0.180782 0.206 Uiso 1 1 calc GR . . . .
H43C H -0.227368 0.118627 0.119742 0.206 Uiso 1 1 calc GR . . . .
C24 C 0.2878(4) 0.0570(3) 0.39483(19) 0.113(2) Uani 1 1 d . . . . .
H24A H 0.350432 0.043288 0.393395 0.169 Uiso 1 1 calc GR . . . .
H24B H 0.254195 0.024626 0.418644 0.169 Uiso 1 1 calc GR . . . .
H24C H 0.283136 0.102268 0.412067 0.169 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 Ni1 2.3285(5) . ?
Ni1 N1 2.028(2) . ?
Ni1 N1 2.028(2) 2 ?
N1 C39 1.446(4) . ?
N1 C28 1.286(4) . ?
C39 C45 1.398(5) . ?
C39 C40 1.403(4) . ?
C28 C28 1.496(6) 2 ?
C28 C35 1.460(4) . ?
C20 C26 1.394(5) . ?
C20 C11 1.524(4) . ?
C20 C21 1.387(5) . ?
C35 C36 1.384(4) . ?
C35 C34 1.410(4) . ?
C26 H26 0.9300 . ?
C26 C25 1.382(5) . ?
C45 C11 1.532(5) . ?
C45 C44 1.382(5) . ?
C12 C11 1.529(4) . ?
C12 C13 1.382(4) . ?
C12 C18 1.369(5) . ?
C11 H11 0.9800 . ?
C36 H36 0.9300 . ?
C36 C37 1.423(5) . ?
C34 C33 1.400(6) . ?
C40 C8 1.521(5) . ?
C40 C41 1.392(5) . ?
C13 H13 0.9300 . ?
C13 C14 1.382(5) . ?
C8 H8 0.9800 . ?
C8 C10 1.540(5) . ?
C8 C9 1.516(5) . ?
C21 H21 0.9300 . ?
C21 C22 1.401(5) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C41 H41 0.9300 . ?
C41 C42 1.384(5) . ?
C38 H38 0.9300 . ?
C38 C37 1.362(6) . ?
C38 C33 1.404(5) . ?
C37 H37 0.9300 . ?
C44 H44 0.9300 . ?
C44 C42 1.385(5) . ?
C25 H25 0.9300 . ?
C25 C23 1.376(6) . ?
C15 C14 1.364(5) . ?
C15 C17 1.355(5) . ?
C15 C16 1.522(6) . ?
C18 H18 0.9300 . ?
C18 C17 1.399(5) . ?
C14 H14 0.9300 . ?
C42 C43 1.537(5) . ?
C22 H22 0.9300 . ?
C22 C23 1.374(6) . ?
C17 H17 0.9300 . ?
C23 C24 1.527(5) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 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
Br1 Ni1 Br1 124.14(3) 2 . ?
N1 Ni1 Br1 109.77(7) . . ?
N1 Ni1 Br1 109.77(7) 2 2 ?
N1 Ni1 Br1 111.21(7) . 2 ?
N1 Ni1 Br1 111.22(7) 2 . ?
N1 Ni1 N1 83.28(14) 2 . ?
C39 N1 Ni1 130.05(19) . . ?
C28 N1 Ni1 110.5(2) . . ?
C28 N1 C39 119.4(2) . . ?
C45 C39 N1 118.9(3) . . ?
C45 C39 C40 121.8(3) . . ?
C40 C39 N1 119.3(3) . . ?
N1 C28 C28 117.68(17) . 2 ?
N1 C28 C35 135.1(3) . . ?
C35 C28 C28 107.16(18) . 2 ?
C26 C20 C11 119.5(3) . . ?
C21 C20 C26 117.5(3) . . ?
C21 C20 C11 123.1(3) . . ?
C36 C35 C28 134.3(3) . . ?
C36 C35 C34 119.7(3) . . ?
C34 C35 C28 106.0(3) . . ?
C20 C26 H26 119.3 . . ?
C25 C26 C20 121.5(4) . . ?
C25 C26 H26 119.3 . . ?
C39 C45 C11 120.8(3) . . ?
C44 C45 C39 117.8(3) . . ?
C44 C45 C11 121.3(3) . . ?
C13 C12 C11 118.7(3) . . ?
C18 C12 C11 124.4(3) . . ?
C18 C12 C13 116.9(3) . . ?
C20 C11 C45 111.5(3) . . ?
C20 C11 C12 114.6(3) . . ?
C20 C11 H11 106.1 . . ?
C45 C11 H11 106.1 . . ?
C12 C11 C45 111.7(3) . . ?
C12 C11 H11 106.1 . . ?
C35 C36 H36 121.4 . . ?
C35 C36 C37 117.2(4) . . ?
C37 C36 H36 121.4 . . ?
C35 C34 C35 113.6(4) 2 . ?
C33 C34 C35 123.2(2) . . ?
C33 C34 C35 123.2(2) . 2 ?
C39 C40 C8 123.4(3) . . ?
C41 C40 C39 117.5(3) . . ?
C41 C40 C8 119.1(3) . . ?
C12 C13 H13 119.2 . . ?
C12 C13 C14 121.5(4) . . ?
C14 C13 H13 119.2 . . ?
C40 C8 H8 108.0 . . ?
C40 C8 C10 111.3(3) . . ?
C10 C8 H8 108.0 . . ?
C9 C8 C40 111.7(3) . . ?
C9 C8 H8 108.0 . . ?
C9 C8 C10 109.8(3) . . ?
C20 C21 H21 119.8 . . ?
C20 C21 C22 120.5(4) . . ?
C22 C21 H21 119.8 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C40 C41 H41 119.0 . . ?
C42 C41 C40 122.1(4) . . ?
C42 C41 H41 119.0 . . ?
C37 C38 H38 119.0 . . ?
C37 C38 C33 122.0(4) . . ?
C33 C38 H38 119.0 . . ?
C36 C37 H37 118.9 . . ?
C38 C37 C36 122.2(4) . . ?
C38 C37 H37 118.9 . . ?
C45 C44 H44 118.8 . . ?
C45 C44 C42 122.3(4) . . ?
C42 C44 H44 118.8 . . ?
C26 C25 H25 119.6 . . ?
C23 C25 C26 120.9(4) . . ?
C23 C25 H25 119.6 . . ?
C14 C15 C16 121.0(4) . . ?
C17 C15 C14 116.3(4) . . ?
C17 C15 C16 122.7(4) . . ?
C12 C18 H18 119.9 . . ?
C12 C18 C17 120.2(4) . . ?
C17 C18 H18 119.9 . . ?
C13 C14 H14 119.0 . . ?
C15 C14 C13 122.0(4) . . ?
C15 C14 H14 119.0 . . ?
C34 C33 C38 115.7(3) . . ?
C34 C33 C38 115.7(3) . 2 ?
C38 C33 C38 128.6(5) 2 . ?
C41 C42 C44 118.5(4) . . ?
C41 C42 C43 120.5(4) . . ?
C44 C42 C43 121.0(4) . . ?
C21 C22 H22 119.4 . . ?
C23 C22 C21 121.2(4) . . ?
C23 C22 H22 119.4 . . ?
C15 C17 C18 123.1(4) . . ?
C15 C17 H17 118.5 . . ?
C18 C17 H17 118.5 . . ?
C25 C23 C24 121.5(5) . . ?
C22 C23 C25 118.5(4) . . ?
C22 C23 C24 120.0(4) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ni1 N1 C39 C45 92.5(3) . . . . ?
Ni1 N1 C39 C40 -88.4(3) . . . . ?
Ni1 N1 C28 C28 -5.1(4) . . . 2 ?
Ni1 N1 C28 C35 177.0(3) . . . . ?
N1 C39 C45 C11 -1.9(4) . . . . ?
N1 C39 C45 C44 176.4(3) . . . . ?
N1 C39 C40 C8 3.6(5) . . . . ?
N1 C39 C40 C41 -176.0(3) . . . . ?
N1 C28 C35 C36 -5.9(7) . . . . ?
N1 C28 C35 C34 174.7(3) . . . . ?
C39 N1 C28 C28 177.8(3) . . . 2 ?
C39 N1 C28 C35 -0.1(5) . . . . ?
C39 C45 C11 C20 81.6(4) . . . . ?
C39 C45 C11 C12 -148.8(3) . . . . ?
C39 C45 C44 C42 1.2(5) . . . . ?
C39 C40 C8 C10 -113.9(4) . . . . ?
C39 C40 C8 C9 123.0(4) . . . . ?
C39 C40 C41 C42 -2.1(6) . . . . ?
C28 N1 C39 C45 -91.1(4) . . . . ?
C28 N1 C39 C40 88.0(4) . . . . ?
C28 C28 C35 C36 176.1(4) 2 . . . ?
C28 C28 C35 C34 -3.3(4) 2 . . . ?
C28 C35 C36 C37 -179.8(4) . . . . ?
C28 C35 C34 C35 1.32(15) . . . 2 ?
C28 C35 C34 C33 -178.68(15) . . . . ?
C20 C26 C25 C23 0.5(6) . . . . ?
C20 C21 C22 C23 0.4(6) . . . . ?
C35 C36 C37 C38 -1.1(6) . . . . ?
C35 C34 C33 C38 178.4(2) 2 . . . ?
C35 C34 C33 C38 -1.7(2) . . . . ?
C35 C34 C33 C38 -1.6(2) 2 . . 2 ?
C35 C34 C33 C38 178.3(2) . . . 2 ?
C26 C20 C11 C45 -130.1(3) . . . . ?
C26 C20 C11 C12 101.8(4) . . . . ?
C26 C20 C21 C22 1.5(5) . . . . ?
C26 C25 C23 C22 1.4(6) . . . . ?
C26 C25 C23 C24 -176.3(4) . . . . ?
C45 C39 C40 C8 -177.3(3) . . . . ?
C45 C39 C40 C41 3.1(5) . . . . ?
C45 C44 C42 C41 -0.3(7) . . . . ?
C45 C44 C42 C43 -178.3(5) . . . . ?
C12 C13 C14 C15 0.7(7) . . . . ?
C12 C18 C17 C15 1.2(8) . . . . ?
C11 C20 C26 C25 176.6(3) . . . . ?
C11 C20 C21 C22 -177.0(3) . . . . ?
C11 C45 C44 C42 179.6(4) . . . . ?
C11 C12 C13 C14 -179.5(4) . . . . ?
C11 C12 C18 C17 178.6(4) . . . . ?
C36 C35 C34 C35 -178.2(4) . . . 2 ?
C36 C35 C34 C33 1.8(4) . . . . ?
C34 C35 C36 C37 -0.4(5) . . . . ?
C40 C39 C45 C11 179.0(3) . . . . ?
C40 C39 C45 C44 -2.7(5) . . . . ?
C40 C41 C42 C44 0.7(7) . . . . ?
C40 C41 C42 C43 178.7(5) . . . . ?
C13 C12 C11 C20 -154.7(3) . . . . ?
C13 C12 C11 C45 77.3(4) . . . . ?
C13 C12 C18 C17 -1.4(6) . . . . ?
C8 C40 C41 C42 178.3(4) . . . . ?
C21 C20 C26 C25 -1.9(5) . . . . ?
C21 C20 C11 C45 48.4(4) . . . . ?
C21 C20 C11 C12 -79.8(4) . . . . ?
C21 C22 C23 C25 -1.9(6) . . . . ?
C21 C22 C23 C24 175.9(4) . . . . ?
C41 C40 C8 C10 65.7(5) . . . . ?
C41 C40 C8 C9 -57.4(5) . . . . ?
C37 C38 C33 C34 0.2(4) . . . . ?
C37 C38 C33 C38 -179.8(4) . . . 2 ?
C44 C45 C11 C20 -96.7(4) . . . . ?
C44 C45 C11 C12 33.0(4) . . . . ?
C18 C12 C11 C20 25.3(5) . . . . ?
C18 C12 C11 C45 -102.7(4) . . . . ?
C18 C12 C13 C14 0.5(6) . . . . ?
C14 C15 C17 C18 0.0(8) . . . . ?
C33 C38 C37 C36 1.2(6) . . . . ?
C17 C15 C14 C13 -0.9(7) . . . . ?
C16 C15 C14 C13 178.7(5) . . . . ?
C16 C15 C17 C18 -179.6(5) . . . . ?

_platon_squeeze_details          ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.006 0.006 0.500 862 221 ' '
2 -0.065 0.435 1.000 864 221 ' '

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2025102901_0m_pl_sq
_database_code_depnum_ccdc_archive 'CCDC 2503322'
loop_
_audit_author_name
_audit_author_address
'Jingfeng Yue'
;University
China
;
_audit_update_record             
;
2025-11-17 deposited with the CCDC.	2026-03-23 downloaded from the CCDC.
;
_audit_creation_date             2025-11-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C58 H52 Br2 N2 Ni'
_chemical_formula_sum            'C58 H52 Br2 N2 Ni'
_chemical_formula_weight         995.54
_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'

_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      orthorhombic
_space_group_IT_number           56
_space_group_name_H-M_alt        'P c c n'
_space_group_name_Hall           '-P 2ab 2ac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'x+1/2, -y, -z+1/2'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'-x-1/2, y, z-1/2'
'x, -y-1/2, z-1/2'

_cell_length_a                   14.7079(6)
_cell_length_b                   19.3048(9)
_cell_length_c                   22.4475(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6373.6(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6273
_cell_measurement_temperature    301(2)
_cell_measurement_theta_max      24.990
_cell_measurement_theta_min      2.514
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.588
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.6077
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0671 before and 0.0521 after correction.
The Ratio of minimum to maximum transmission is 0.8146.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            brown
_exptl_crystal_colour_lustre     ?
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.037
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             2048
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          3.0
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1044
_diffrn_reflns_av_unetI/netI     0.1062
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            46688
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.150
_diffrn_reflns_theta_min         2.515
_diffrn_ambient_temperature      301.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'bruker apex ccd'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3759
_reflns_number_total             9333
_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    'SIR2004 (Burla et al.,  2007)'
_refine_diff_density_max         3.053
_refine_diff_density_min         -0.532
_refine_diff_density_rms         0.137
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.154
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     293
_refine_ls_number_reflns         9333
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2145
_refine_ls_R_factor_gt           0.1095
_refine_ls_restrained_S_all      1.154
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3377
_refine_ls_wR_factor_ref         0.3981
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C011(H011), C029(H029)
2.b Aromatic/amide H refined with riding coordinates:
 C00W(H00W), C01E(H01E), C01I(H01I), C01K(H01K), C01O(H01O), C01W(H01W),
 C020(H020), C024(H024), C028(H028), C02E(H02E), C02H(H02H), C02J(H02J),
 C02P(H02P), C036(H036)
2.c Idealised Me refined as rotating group:
 C032(H03A,H03B,H03C), C038(H03D,H03E,H03F), C2(H2A,H2B,H2C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.29606(7) 0.14930(4) 0.46095(3) 0.0766(4) Uani 1 1 d . . . . .
Ni1 Ni 0.250000 0.250000 0.41266(4) 0.0537(4) Uani 1 2 d S T P . .
N1 N 0.1633(3) 0.2255(2) 0.3453(2) 0.0428(11) Uani 1 1 d . . . . .
C00D C 0.0719(4) 0.2014(3) 0.3468(2) 0.0433(13) Uani 1 1 d . . . . .
C00O C 0.1115(4) 0.0111(3) 0.3778(3) 0.0528(16) Uani 1 1 d . . . . .
C00P C 0.250000 0.250000 0.1975(4) 0.048(2) Uani 1 2 d S T P . .
C00Q C 0.0551(4) 0.1294(3) 0.3460(3) 0.0473(14) Uani 1 1 d . . . . .
C00F C 0.2017(4) 0.2378(3) 0.2936(2) 0.0405(13) Uani 1 1 d . . . . .
C00J C 0.1726(5) 0.2346(3) 0.2324(2) 0.0473(15) Uani 1 1 d . . . . .
C00W C 0.2672(5) 0.0742(4) 0.2733(3) 0.0611(18) Uani 1 1 d . . . . .
H00W H 0.305602 0.080711 0.305779 0.073 Uiso 1 1 calc R . . . .
C00X C -0.0001(4) 0.2490(3) 0.3475(3) 0.0541(16) Uani 1 1 d . . . . .
C00Y C 0.1736(5) 0.0692(3) 0.2830(3) 0.0532(16) Uani 1 1 d . . . . .
C011 C 0.1364(4) 0.0778(3) 0.3459(3) 0.0491(15) Uani 1 1 d . . . . .
H011 H 0.184841 0.099482 0.369338 0.059 Uiso 1 1 calc R . . . .
C019 C 0.0898(6) 0.2193(4) 0.2048(3) 0.0629(19) Uani 1 1 d . . . . .
C01E C -0.0338(5) 0.1071(4) 0.3432(4) 0.067(2) Uani 1 1 d . . . . .
H01E H -0.045478 0.059892 0.339956 0.080 Uiso 1 1 calc R . . . .
C01I C -0.0879(5) 0.2222(4) 0.3467(4) 0.076(2) Uani 1 1 d . . . . .
H01I H -0.136726 0.252816 0.347176 0.092 Uiso 1 1 calc R . . . .
C01K C 0.1106(6) 0.0100(4) 0.4389(3) 0.073(2) Uani 1 1 d . . . . .
H01K H 0.124398 0.050664 0.459229 0.088 Uiso 1 1 calc R . . . .
C01L C 0.250000 0.250000 0.1372(4) 0.061(3) Uani 1 2 d S T P . .
C01O C 0.1190(6) 0.0553(4) 0.2337(3) 0.0644(19) Uani 1 1 d . . . . .
H01O H 0.056800 0.049127 0.238748 0.077 Uiso 1 1 calc R . . . .
C01W C 0.0902(6) -0.0500(4) 0.3488(3) 0.077(2) Uani 1 1 d . . . . .
H01W H 0.089913 -0.051427 0.307422 0.092 Uiso 1 1 calc R . . . .
C020 C 0.3353(7) 0.2662(4) 0.1086(3) 0.080(2) Uani 1 1 d . . . . .
H020 H 0.338410 0.267877 0.067252 0.096 Uiso 1 1 calc R . . . .
C024 C 0.0900(7) 0.2211(4) 0.1409(3) 0.080(3) Uani 1 1 d . . . . .
H024 H 0.035641 0.213058 0.120965 0.096 Uiso 1 1 calc R . . . .
C028 C 0.3041(6) 0.0697(4) 0.2172(4) 0.080(2) Uani 1 1 d . . . . .
H028 H 0.366606 0.074399 0.212364 0.096 Uiso 1 1 calc R . . . .
C029 C 0.0138(5) 0.3256(4) 0.3508(3) 0.0653(19) Uani 1 1 d . . . . .
H029 H 0.079300 0.334148 0.353984 0.078 Uiso 1 1 calc R . . . .
C02D C -0.1054(5) 0.1523(4) 0.3452(5) 0.085(3) Uani 1 1 d . . . . .
C02E C 0.0686(7) -0.1112(5) 0.4425(4) 0.087(3) Uani 1 1 d . . . . .
H02E H 0.054740 -0.151128 0.463771 0.104 Uiso 1 1 calc R . . . .
C02H C 0.0900(7) -0.0492(4) 0.4718(3) 0.079(2) Uani 1 1 d . . . . .
H02H H 0.090588 -0.047598 0.513255 0.095 Uiso 1 1 calc R . . . .
C02J C 0.1560(8) 0.0508(4) 0.1780(3) 0.086(3) Uani 1 1 d . . . . .
H02J H 0.117976 0.042419 0.145687 0.103 Uiso 1 1 calc R . . . .
C02P C 0.2501(8) 0.0584(4) 0.1681(3) 0.075(2) Uani 1 1 d . . . . .
H02P H 0.274635 0.055820 0.129983 0.091 Uiso 1 1 calc R . . . .
C032 C -0.0197(7) 0.3610(4) 0.2948(5) 0.096(3) Uani 1 1 d . . . . .
H03A H 0.012509 0.343084 0.261010 0.144 Uiso 1 1 calc GR . . . .
H03B H -0.009388 0.409970 0.297925 0.144 Uiso 1 1 calc GR . . . .
H03C H -0.083617 0.352408 0.290098 0.144 Uiso 1 1 calc GR . . . .
C036 C 0.0685(8) -0.1110(4) 0.3822(4) 0.099(3) Uani 1 1 d . . . . .
H036 H 0.054061 -0.151591 0.361994 0.119 Uiso 1 1 calc R . . . .
C038 C -0.0318(6) 0.3565(5) 0.4064(4) 0.086(3) Uani 1 1 d . . . . .
H03D H -0.093279 0.369178 0.397082 0.129 Uiso 1 1 calc GR . . . .
H03E H 0.001201 0.396813 0.418998 0.129 Uiso 1 1 calc GR . . . .
H03F H -0.031773 0.322756 0.437817 0.129 Uiso 1 1 calc GR . . . .
C2 C -0.2055(6) 0.1252(6) 0.3407(7) 0.127(5) Uani 1 1 d . . . . .
H2A H -0.212648 0.099121 0.304532 0.191 Uiso 1 1 calc GR . . . .
H2B H -0.246635 0.163763 0.340461 0.191 Uiso 1 1 calc GR . . . .
H2C H -0.218516 0.095973 0.374211 0.191 Uiso 1 1 calc GR . . . .
H019 H 0.031(4) 0.204(3) 0.233(2) 0.044(16) Uiso 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
Br1 Ni1 2.3266(9) . ?
Ni1 N1 2.034(5) . ?
Ni1 N1 2.034(5) 2 ?
N1 C00D 1.423(8) . ?
N1 C00F 1.313(7) . ?
C00D C00Q 1.411(8) . ?
C00D C00X 1.403(9) . ?
C00O C011 1.519(9) . ?
C00O C01K 1.370(9) . ?
C00O C01W 1.382(10) . ?
C00P C00J 1.414(8) . ?
C00P C00J 1.414(8) 2 ?
C00P C01L 1.354(12) . ?
C00Q C011 1.556(9) . ?
C00Q C01E 1.379(9) . ?
C00F C00F 1.497(12) 2 ?
C00F C00J 1.439(8) . ?
C00J C019 1.398(9) . ?
C00W H00W 0.9300 . ?
C00W C00Y 1.398(10) . ?
C00W C028 1.374(10) . ?
C00X C01I 1.391(10) . ?
C00X C029 1.495(10) . ?
C00Y C011 1.524(9) . ?
C00Y C01O 1.392(9) . ?
C011 H011 0.9800 . ?
C019 C024 1.434(10) . ?
C019 H019 1.12(6) . ?
C01E H01E 0.9300 . ?
C01E C02D 1.369(11) . ?
C01I H01I 0.9300 . ?
C01I C02D 1.374(11) . ?
C01K H01K 0.9300 . ?
C01K C02H 1.396(10) . ?
C01L C020 1.443(10) . ?
C01L C020 1.443(10) 2 ?
C01O H01O 0.9300 . ?
C01O C02J 1.366(11) . ?
C01W H01W 0.9300 . ?
C01W C036 1.433(11) . ?
C020 H020 0.9300 . ?
C020 C024 1.339(12) 2 ?
C024 H024 0.9300 . ?
C028 H028 0.9300 . ?
C028 C02P 1.377(12) . ?
C029 H029 0.9800 . ?
C029 C032 1.513(12) . ?
C029 C038 1.537(12) . ?
C02D C2 1.565(11) . ?
C02E H02E 0.9300 . ?
C02E C02H 1.402(12) . ?
C02E C036 1.352(11) . ?
C02H H02H 0.9300 . ?
C02J H02J 0.9300 . ?
C02J C02P 1.409(14) . ?
C02P H02P 0.9300 . ?
C032 H03A 0.9600 . ?
C032 H03B 0.9600 . ?
C032 H03C 0.9600 . ?
C036 H036 0.9300 . ?
C038 H03D 0.9600 . ?
C038 H03E 0.9600 . ?
C038 H03F 0.9600 . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 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
Br1 Ni1 Br1 124.46(6) . 2 ?
N1 Ni1 Br1 111.01(14) . 2 ?
N1 Ni1 Br1 111.00(14) 2 . ?
N1 Ni1 Br1 109.53(14) . . ?
N1 Ni1 Br1 109.53(14) 2 2 ?
N1 Ni1 N1 83.9(3) 2 . ?
C00D N1 Ni1 130.6(4) . . ?
C00F N1 Ni1 110.2(4) . . ?
C00F N1 C00D 119.1(5) . . ?
C00Q C00D N1 119.1(5) . . ?
C00X C00D N1 120.0(6) . . ?
C00X C00D C00Q 120.9(6) . . ?
C01K C00O C011 119.1(6) . . ?
C01K C00O C01W 117.2(6) . . ?
C01W C00O C011 123.7(6) . . ?
C00J C00P C00J 112.6(7) 2 . ?
C01L C00P C00J 123.7(4) . 2 ?
C01L C00P C00J 123.7(4) . . ?
C00D C00Q C011 119.8(5) . . ?
C01E C00Q C00D 118.3(6) . . ?
C01E C00Q C011 121.9(6) . . ?
N1 C00F C00F 117.7(3) . 2 ?
N1 C00F C00J 135.1(6) . . ?
C00J C00F C00F 107.2(4) . 2 ?
C00P C00J C00F 106.3(6) . . ?
C019 C00J C00P 120.0(6) . . ?
C019 C00J C00F 133.7(6) . . ?
C00Y C00W H00W 119.1 . . ?
C028 C00W H00W 119.1 . . ?
C028 C00W C00Y 121.8(7) . . ?
C00D C00X C029 123.1(6) . . ?
C01I C00X C00D 117.2(6) . . ?
C01I C00X C029 119.7(6) . . ?
C00W C00Y C011 119.3(6) . . ?
C01O C00Y C00W 117.3(6) . . ?
C01O C00Y C011 123.4(6) . . ?
C00O C011 C00Q 110.9(5) . . ?
C00O C011 C00Y 115.6(5) . . ?
C00O C011 H011 106.5 . . ?
C00Q C011 H011 106.5 . . ?
C00Y C011 C00Q 110.3(5) . . ?
C00Y C011 H011 106.5 . . ?
C00J C019 C024 115.9(8) . . ?
C00J C019 H019 119(3) . . ?
C024 C019 H019 125(3) . . ?
C00Q C01E H01E 119.0 . . ?
C02D C01E C00Q 122.0(7) . . ?
C02D C01E H01E 119.0 . . ?
C00X C01I H01I 118.7 . . ?
C02D C01I C00X 122.7(7) . . ?
C02D C01I H01I 118.7 . . ?
C00O C01K H01K 118.5 . . ?
C00O C01K C02H 123.0(7) . . ?
C02H C01K H01K 118.5 . . ?
C00P C01L C020 116.4(5) . . ?
C00P C01L C020 116.4(5) . 2 ?
C020 C01L C020 127.3(9) . 2 ?
C00Y C01O H01O 119.7 . . ?
C02J C01O C00Y 120.7(8) . . ?
C02J C01O H01O 119.7 . . ?
C00O C01W H01W 119.8 . . ?
C00O C01W C036 120.3(7) . . ?
C036 C01W H01W 119.8 . . ?
C01L C020 H020 119.6 . . ?
C024 C020 C01L 120.8(7) 2 . ?
C024 C020 H020 119.6 2 . ?
C019 C024 H024 118.4 . . ?
C020 C024 C019 123.2(8) 2 . ?
C020 C024 H024 118.4 2 . ?
C00W C028 H028 119.5 . . ?
C00W C028 C02P 121.1(8) . . ?
C02P C028 H028 119.5 . . ?
C00X C029 H029 107.7 . . ?
C00X C029 C032 111.1(7) . . ?
C00X C029 C038 111.4(7) . . ?
C032 C029 H029 107.7 . . ?
C032 C029 C038 110.9(7) . . ?
C038 C029 H029 107.7 . . ?
C01E C02D C01I 118.9(7) . . ?
C01E C02D C2 120.5(8) . . ?
C01I C02D C2 120.4(7) . . ?
C02H C02E H02E 121.0 . . ?
C036 C02E H02E 121.0 . . ?
C036 C02E C02H 118.0(7) . . ?
C01K C02H C02E 119.9(7) . . ?
C01K C02H H02H 120.0 . . ?
C02E C02H H02H 120.0 . . ?
C01O C02J H02J 119.0 . . ?
C01O C02J C02P 121.9(8) . . ?
C02P C02J H02J 119.0 . . ?
C028 C02P C02J 117.2(7) . . ?
C028 C02P H02P 121.4 . . ?
C02J C02P H02P 121.4 . . ?
C029 C032 H03A 109.5 . . ?
C029 C032 H03B 109.5 . . ?
C029 C032 H03C 109.5 . . ?
H03A C032 H03B 109.5 . . ?
H03A C032 H03C 109.5 . . ?
H03B C032 H03C 109.5 . . ?
C01W C036 H036 119.2 . . ?
C02E C036 C01W 121.7(8) . . ?
C02E C036 H036 119.2 . . ?
C029 C038 H03D 109.5 . . ?
C029 C038 H03E 109.5 . . ?
C029 C038 H03F 109.5 . . ?
H03D C038 H03E 109.5 . . ?
H03D C038 H03F 109.5 . . ?
H03E C038 H03F 109.5 . . ?
C02D C2 H2A 109.5 . . ?
C02D C2 H2B 109.5 . . ?
C02D C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ni1 N1 C00D C00Q -92.7(6) . . . . ?
Ni1 N1 C00D C00X 88.9(6) . . . . ?
Ni1 N1 C00F C00F 3.4(8) . . . 2 ?
Ni1 N1 C00F C00J -175.6(6) . . . . ?
N1 C00D C00Q C011 2.2(8) . . . . ?
N1 C00D C00Q C01E -175.5(6) . . . . ?
N1 C00D C00X C01I 177.7(6) . . . . ?
N1 C00D C00X C029 -4.2(9) . . . . ?
N1 C00F C00J C00P -175.9(6) . . . . ?
N1 C00F C00J C019 3.0(12) . . . . ?
C00D N1 C00F C00F -179.2(6) . . . 2 ?
C00D N1 C00F C00J 1.8(10) . . . . ?
C00D C00Q C011 C00O 148.9(5) . . . . ?
C00D C00Q C011 C00Y -81.8(7) . . . . ?
C00D C00Q C01E C02D -4.4(11) . . . . ?
C00D C00X C01I C02D -0.1(13) . . . . ?
C00D C00X C029 C032 115.5(8) . . . . ?
C00D C00X C029 C038 -120.3(7) . . . . ?
C00O C01K C02H C02E -0.3(15) . . . . ?
C00O C01W C036 C02E -0.3(16) . . . . ?
C00P C00J C019 C024 -0.4(9) . . . . ?
C00P C01L C020 C024 1.4(9) . . . 2 ?
C00Q C00D C00X C01I -0.7(9) . . . . ?
C00Q C00D C00X C029 177.4(6) . . . . ?
C00Q C01E C02D C01I 3.6(15) . . . . ?
C00Q C01E C02D C2 178.8(10) . . . . ?
C00F N1 C00D C00Q 90.5(7) . . . . ?
C00F N1 C00D C00X -87.9(7) . . . . ?
C00F C00F C00J C00P 5.0(7) 2 . . . ?
C00F C00F C00J C019 -176.1(7) 2 . . . ?
C00F C00J C019 C024 -179.3(7) . . . . ?
C00J C00P C00J C00F -2.0(3) 2 . . . ?
C00J C00P C00J C019 178.9(7) 2 . . . ?
C00J C00P C01L C020 -179.4(5) 2 . . 2 ?
C00J C00P C01L C020 0.6(5) 2 . . . ?
C00J C00P C01L C020 -179.4(5) . . . . ?
C00J C00P C01L C020 0.6(5) . . . 2 ?
C00J C019 C024 C020 2.5(11) . . . 2 ?
C00W C00Y C011 C00O -101.6(7) . . . . ?
C00W C00Y C011 C00Q 131.6(6) . . . . ?
C00W C00Y C01O C02J -3.5(10) . . . . ?
C00W C028 C02P C02J -0.7(12) . . . . ?
C00X C00D C00Q C011 -179.4(6) . . . . ?
C00X C00D C00Q C01E 2.9(9) . . . . ?
C00X C01I C02D C01E -1.3(16) . . . . ?
C00X C01I C02D C2 -176.5(10) . . . . ?
C00Y C00W C028 C02P -1.6(12) . . . . ?
C00Y C01O C02J C02P 1.3(12) . . . . ?
C011 C00O C01K C02H -178.9(8) . . . . ?
C011 C00O C01W C036 179.2(8) . . . . ?
C011 C00Q C01E C02D 178.0(8) . . . . ?
C011 C00Y C01O C02J 177.5(7) . . . . ?
C01E C00Q C011 C00O -33.5(8) . . . . ?
C01E C00Q C011 C00Y 95.8(8) . . . . ?
C01I C00X C029 C032 -66.5(10) . . . . ?
C01I C00X C029 C038 57.7(10) . . . . ?
C01K C00O C011 C00Q -77.7(8) . . . . ?
C01K C00O C011 C00Y 155.7(7) . . . . ?
C01K C00O C01W C036 -0.1(13) . . . . ?
C01L C00P C00J C00F 178.0(3) . . . . ?
C01L C00P C00J C019 -1.1(7) . . . . ?
C01O C00Y C011 C00O 77.4(8) . . . . ?
C01O C00Y C011 C00Q -49.4(8) . . . . ?
C01O C02J C02P C028 0.9(12) . . . . ?
C01W C00O C011 C00Q 103.0(8) . . . . ?
C01W C00O C011 C00Y -23.5(10) . . . . ?
C01W C00O C01K C02H 0.4(13) . . . . ?
C020 C01L C020 C024 -178.6(9) 2 . . 2 ?
C028 C00W C00Y C011 -177.3(7) . . . . ?
C028 C00W C00Y C01O 3.7(10) . . . . ?
C029 C00X C01I C02D -178.3(9) . . . . ?
C02H C02E C036 C01W 0.4(16) . . . . ?
C036 C02E C02H C01K -0.1(15) . . . . ?

_platon_squeeze_details          ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.005 0.004 0.000 957 190 ' '
2 -0.096 0.404 0.500 958 189 ' '

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
