# Supplementary Information (SI) for Catalysis Science & Technology.
# 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_SR1966
_database_code_depnum_ccdc_archive 'CCDC 2493261'
loop_
_audit_author_name
_audit_author_address
'Uwe Monkowius'
;Johannes Kepler University Linz, Linz School of Education
Austria
;
_audit_update_record             
;
2025-10-04 deposited with the CCDC.	2026-01-08 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H35 Br N2 Ni'
_chemical_formula_iupac          ?
_chemical_formula_weight         634.28

_chemical_melting_point          ?

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.977(2)
_cell_length_b                   11.712(3)
_cell_length_c                   12.949(3)
_cell_angle_alpha                95.407(5)
_cell_angle_beta                 103.657(5)
_cell_angle_gamma                103.770(5)
_cell_volume                     1551.1(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9309
_cell_measurement_theta_min      2.6814
_cell_measurement_theta_max      23.4348
_cell_measurement_temperature    296.(2)

_exptl_crystal_description       block
_exptl_crystal_colour            'intense red'
_exptl_crystal_size_max          0.199
_exptl_crystal_size_mid          0.164
_exptl_crystal_size_min          0.151
_exptl_crystal_density_diffrn    1.358
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             656

_exptl_absorpt_coefficient_mu    1.940
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015).
"Comparison of silver and molybdenum microfocus X-ray sources for
single-crystal structure determination"
J. Appl. Cryst. 48, 3-10.
doi:10.1107/S1600576714022985
;
_exptl_absorpt_correction_T_min  0.69
_exptl_absorpt_correction_T_max  0.76

_exptl_special_details           
;
;

_diffrn_ambient_temperature      296.(2)

_diffrn_source                   ?
_diffrn_source_type              ?
_diffrn_source_power             1.00
_diffrn_source_current           20.0
_diffrn_source_voltage           50

_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoKa
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  ?

_diffrn_measurement_device       ?
_diffrn_measurement_device_type  'Bruker D8 Quest Eco'
_diffrn_measurement_method       ?

_diffrn_detector_area_resol_mean 7.3910

_diffrn_reflns_number            49171
_diffrn_reflns_av_R_equivalents  0.0628
_diffrn_reflns_av_unetI/netI     0.0561
_diffrn_reflns_theta_min         3.03
_diffrn_reflns_theta_max         26.51
_diffrn_reflns_theta_full        25.24
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16

_refine_special_details          
;
;

_reflns_number_total             6400
_reflns_number_gt                4122
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0845
_refine_ls_R_factor_gt           0.0447
_refine_ls_wR_factor_gt          0.1075
_refine_ls_wR_factor_ref         0.1176
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_restrained_S_all      1.107
_refine_ls_number_reflns         6400
_refine_ls_number_parameters     355
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0526P)²+0.3688P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.539
_refine_diff_density_min         -0.679
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'

_computing_data_collection       'Bruker Instrument Service vV6.2.15'
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_structure_solution    'XT, VERSION 2018/2'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 1328)'
_computing_publication_material  ?

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br Br1 0.54531(4) -0.01286(3) 0.74002(3) 0.05739(15) Uani d . . . 1 . .
Ni Ni1 0.35799(4) 0.03370(3) 0.65053(3) 0.03842(14) Uani d . . . 1 . .
N N1 0.3128(2) 0.1874(2) 0.81769(19) 0.0361(6) Uani d . . . 1 . .
N N2 0.4868(2) 0.2693(2) 0.7702(2) 0.0379(6) Uani d . . . 1 . .
C C7 -0.0239(4) -0.0598(4) 0.8420(3) 0.0668(11) Uani d . . . 1 . .
C C2 0.1889(4) 0.0247(4) 0.5379(3) 0.0636(11) Uani d . . . 1 . .
H H2 0.143142 0.087157 0.533513 0.076000 Uiso calc U . R 1 . .
C C3 0.1587(4) -0.0770(4) 0.5895(3) 0.0675(12) Uani d . . . 1 . .
H H3 0.093214 -0.094986 0.629876 0.081000 Uiso calc U . R 1 . .
C C4 0.2407(4) -0.1439(3) 0.5713(3) 0.0698(12) Uani d . . . 1 . .
H H4 0.245900 -0.218176 0.598832 0.084000 Uiso calc U . R 1 . .
C C5 0.3161(4) -0.0883(4) 0.5045(3) 0.0647(11) Uani d . . . 1 . .
H H5 0.379909 -0.119237 0.477281 0.078000 Uiso calc U . R 1 . .
C C6 0.2783(4) 0.0103(4) 0.4792(3) 0.0580(10) Uani d . . . 1 . .
H H6 0.308738 0.062214 0.430214 0.070000 Uiso calc U . R 1 . .
C C1 0.3841(3) 0.1726(3) 0.7480(2) 0.0338(7) Uani d . . . 1 . .
C C8 0.3718(3) 0.2968(3) 0.8995(3) 0.0415(8) Uani d . . . 1 . .
H H8 0.396433 0.277559 0.972269 0.050000 Uiso calc U . R 1 . .
C C9 0.4927(3) 0.3567(3) 0.8629(3) 0.0414(8) Uani d . . . 1 . .
H H9 0.572966 0.368300 0.920244 0.050000 Uiso calc U . R 1 . .
C C10 0.1977(3) 0.1016(3) 0.8249(2) 0.0372(8) Uani d . . . 1 . .
C C11 0.2114(3) 0.0153(3) 0.8899(3) 0.0442(8) Uani d . . . 1 . .
C C12 0.0994(4) -0.0648(4) 0.8961(3) 0.0612(10) Uani d . . . 1 . .
H H12 0.107021 -0.124288 0.938070 0.073000 Uiso calc U . R 1 . .
C C13 -0.0332(3) 0.0269(4) 0.7798(3) 0.0608(11) Uani d . . . 1 . .
H H13 -0.115403 0.030961 0.743182 0.073000 Uiso calc U . R 1 . .
C C14 0.0754(3) 0.1096(3) 0.7689(3) 0.0456(8) Uani d . . . 1 . .
C C15 0.2925(3) 0.3870(3) 0.8945(3) 0.0471(9) Uani d . . . 1 . .
C C16 0.3550(3) 0.4846(3) 0.8548(3) 0.0427(8) Uani d . . . 1 . .
C C17 0.4730(3) 0.4743(3) 0.8351(3) 0.0438(8) Uani d . . . 1 . .
C C18 0.1799(4) 0.3887(3) 0.9225(3) 0.0626(11) Uani d . . . 1 . .
H H18 0.137827 0.326672 0.952177 0.075000 Uiso calc U . R 1 . .
C C19 0.1300(4) 0.4878(4) 0.9048(4) 0.0773(13) Uani d . . . 1 . .
H H19 0.052759 0.488721 0.922224 0.093000 Uiso calc U . R 1 . .
C C20 0.1887(4) 0.5817(4) 0.8638(4) 0.0729(12) Uani d . . . 1 . .
H H20 0.150554 0.643934 0.852255 0.087000 Uiso calc U . R 1 . .
C C21 0.3086(4) 0.5851(3) 0.8386(3) 0.0553(10) Uani d . . . 1 . .
C C22 0.5732(3) 0.3034(3) 0.7044(3) 0.0418(8) Uani d . . . 1 . .
C C23 0.7054(3) 0.3153(3) 0.7459(3) 0.0507(9) Uani d . . . 1 . .
C C24 0.7893(4) 0.3668(3) 0.6859(4) 0.0663(12) Uani d . . . 1 . .
H H24 0.878218 0.377050 0.712822 0.080000 Uiso calc U . R 1 . .
C C25 0.7451(4) 0.4026(3) 0.5888(4) 0.0657(12) Uani d . . . 1 . .
C C26 0.6142(4) 0.3847(3) 0.5489(3) 0.0621(11) Uani d . . . 1 . .
H H26 0.583125 0.404777 0.481715 0.074000 Uiso calc U . R 1 . .
C C27 0.5258(3) 0.3377(3) 0.6051(3) 0.0470(9) Uani d . . . 1 . .
C C28 0.3434(4) 0.0070(3) 0.9499(3) 0.0595(10) Uani d . . . 1 . .
H H28A 0.334587 -0.066603 0.978033 0.089000 Uiso calc U . R 1 . .
H H28B 0.381700 0.072506 1.008123 0.089000 Uiso calc U . R 1 . .
H H28C 0.398165 0.009829 0.901792 0.089000 Uiso calc U . R 1 . .
C C29 -0.1456(4) -0.1503(5) 0.8510(5) 0.1103(19) Uani d . . . 1 . .
H H29A -0.219162 -0.118137 0.833194 0.165000 Uiso calc U . R 1 . .
H H29B -0.132670 -0.167200 0.923361 0.165000 Uiso calc U . R 1 . .
H H29C -0.161162 -0.222467 0.802235 0.165000 Uiso calc U . R 1 . .
C C30 0.0566(4) 0.1997(3) 0.6944(3) 0.0628(11) Uani d . . . 1 . .
H H30A -0.001393 0.159669 0.626085 0.094000 Uiso calc U . R 1 . .
H H30B 0.139147 0.239760 0.684398 0.094000 Uiso calc U . R 1 . .
H H30C 0.020241 0.256883 0.725397 0.094000 Uiso calc U . R 1 . .
C C31 0.5460(4) 0.5655(3) 0.8001(3) 0.0601(10) Uani d . . . 1 . .
H H31 0.625271 0.561156 0.788335 0.072000 Uiso calc U . R 1 . .
C C32 0.3880(5) 0.6768(3) 0.8013(3) 0.0690(12) Uani d . . . 1 . .
H H32 0.361940 0.745655 0.790051 0.083000 Uiso calc U . R 1 . .
C C33 0.5006(5) 0.6669(4) 0.7818(3) 0.0694(12) Uani d . . . 1 . .
H H33 0.549547 0.728212 0.755765 0.083000 Uiso calc U . R 1 . .
C C34 0.7590(4) 0.2752(4) 0.8501(4) 0.0745(7) Uani d . . . 1 . .
H H34A 0.830720 0.243703 0.844431 0.112000 Uiso calc U . R 1 . .
H H34B 0.692187 0.214680 0.864780 0.112000 Uiso calc U . R 1 . .
H H34C 0.788398 0.341785 0.907446 0.112000 Uiso calc U . R 1 . .
C C35 0.8420(4) 0.4593(4) 0.5308(4) 0.0745(7) Uani d . . . 1 . .
H H35A 0.798096 0.455807 0.456603 0.112000 Uiso calc U . R 1 . .
H H35B 0.907713 0.417199 0.535295 0.112000 Uiso calc U . R 1 . .
H H35C 0.881827 0.540877 0.563524 0.112000 Uiso calc U . R 1 . .
C C36 0.3839(4) 0.3321(4) 0.5605(4) 0.0745(7) Uani d . . . 1 . .
H H36A 0.371392 0.358058 0.491506 0.112000 Uiso calc U . R 1 . .
H H36B 0.358186 0.383098 0.608883 0.112000 Uiso calc U . R 1 . .
H H36C 0.331880 0.251743 0.552704 0.112000 Uiso calc U . R 1 . .


_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Br1 Ni1 . 2.3230(6) ?
Ni1 C1 . 1.882(3) ?
Ni1 C2 . 2.045(4) ?
Ni1 C5 . 2.144(4) ?
Ni1 C6 . 2.149(4) ?
Ni1 C3 . 2.175(4) ?
Ni1 C4 . 2.176(4) ?
N1 C1 . 1.352(4) ?
N1 C10 . 1.443(4) ?
N1 C8 . 1.486(4) ?
N2 C1 . 1.347(4) ?
N2 C22 . 1.432(4) ?
N2 C9 . 1.481(4) ?
C7 C13 . 1.361(5) ?
C7 C12 . 1.388(6) ?
C7 C29 . 1.531(5) ?
C2 C6 . 1.405(5) ?
C2 C3 . 1.429(6) ?
C3 C4 . 1.371(6) ?
C4 C5 . 1.430(6) ?
C5 C6 . 1.358(5) ?
C8 C15 . 1.517(4) ?
C8 C9 . 1.547(4) ?
C9 C17 . 1.508(4) ?
C10 C11 . 1.387(4) ?
C10 C14 . 1.396(4) ?
C11 C12 . 1.382(5) ?
C11 C28 . 1.504(5) ?
C13 C14 . 1.391(5) ?
C14 C30 . 1.513(5) ?
C15 C18 . 1.372(5) ?
C15 C16 . 1.395(5) ?
C16 C21 . 1.403(5) ?
C16 C17 . 1.408(4) ?
C17 C31 . 1.357(5) ?
C18 C19 . 1.411(6) ?
C19 C20 . 1.358(6) ?
C20 C21 . 1.421(5) ?
C21 C32 . 1.413(5) ?
C22 C23 . 1.391(5) ?
C22 C27 . 1.402(5) ?
C23 C24 . 1.406(5) ?
C23 C34 . 1.504(5) ?
C24 C25 . 1.378(6) ?
C25 C26 . 1.364(6) ?
C25 C35 . 1.507(5) ?
C26 C27 . 1.389(5) ?
C27 C36 . 1.512(5) ?
C31 C33 . 1.413(5) ?
C32 C33 . 1.348(6) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C1 Ni1 C2 . . 103.99(14) ?
C1 Ni1 C5 . . 162.21(15) ?
C2 Ni1 C5 . . 64.05(16) ?
C1 Ni1 C6 . . 125.63(14) ?
C2 Ni1 C6 . . 39.06(15) ?
C5 Ni1 C6 . . 36.90(14) ?
C1 Ni1 C3 . . 116.34(15) ?
C2 Ni1 C3 . . 39.44(15) ?
C5 Ni1 C3 . . 63.69(15) ?
C6 Ni1 C3 . . 64.55(15) ?
C1 Ni1 C4 . . 150.06(17) ?
C2 Ni1 C4 . . 63.78(16) ?
C5 Ni1 C4 . . 38.67(15) ?
C6 Ni1 C4 . . 63.20(16) ?
C3 Ni1 C4 . . 36.73(15) ?
C1 Ni1 Br1 . . 95.24(9) ?
C2 Ni1 Br1 . . 160.77(11) ?
C5 Ni1 Br1 . . 97.11(11) ?
C6 Ni1 Br1 . . 126.46(11) ?
C3 Ni1 Br1 . . 130.38(14) ?
C4 Ni1 Br1 . . 99.43(12) ?
C1 N1 C10 . . 125.6(2) ?
C1 N1 C8 . . 113.9(2) ?
C10 N1 C8 . . 120.1(2) ?
C1 N2 C22 . . 126.8(3) ?
C1 N2 C9 . . 113.8(2) ?
C22 N2 C9 . . 118.4(2) ?
C13 C7 C12 . . 118.0(3) ?
C13 C7 C29 . . 121.2(4) ?
C12 C7 C29 . . 120.8(4) ?
C6 C2 C3 . . 109.1(4) ?
C6 C2 Ni1 . . 74.5(2) ?
C3 C2 Ni1 . . 75.2(2) ?
C4 C3 C2 . . 105.8(4) ?
C4 C3 Ni1 . . 71.7(2) ?
C2 C3 Ni1 . . 65.4(2) ?
C3 C4 C5 . . 108.9(4) ?
C3 C4 Ni1 . . 71.6(2) ?
C5 C4 Ni1 . . 69.5(2) ?
C6 C5 C4 . . 108.7(4) ?
C6 C5 Ni1 . . 71.8(2) ?
C4 C5 Ni1 . . 71.9(2) ?
C5 C6 C2 . . 107.1(4) ?
C5 C6 Ni1 . . 71.4(2) ?
C2 C6 Ni1 . . 66.5(2) ?
N2 C1 N1 . . 107.6(3) ?
N2 C1 Ni1 . . 125.7(2) ?
N1 C1 Ni1 . . 126.1(2) ?
N1 C8 C15 . . 115.0(3) ?
N1 C8 C9 . . 101.9(2) ?
C15 C8 C9 . . 104.7(3) ?
N2 C9 C17 . . 114.9(3) ?
N2 C9 C8 . . 102.6(2) ?
C17 C9 C8 . . 105.6(3) ?
C11 C10 C14 . . 121.7(3) ?
C11 C10 N1 . . 119.1(3) ?
C14 C10 N1 . . 119.2(3) ?
C12 C11 C10 . . 117.7(3) ?
C12 C11 C28 . . 120.8(3) ?
C10 C11 C28 . . 121.4(3) ?
C11 C12 C7 . . 122.4(4) ?
C7 C13 C14 . . 122.6(3) ?
C13 C14 C10 . . 117.5(3) ?
C13 C14 C30 . . 119.2(3) ?
C10 C14 C30 . . 123.2(3) ?
C18 C15 C16 . . 118.9(3) ?
C18 C15 C8 . . 132.6(3) ?
C16 C15 C8 . . 108.5(3) ?
C15 C16 C21 . . 124.3(3) ?
C15 C16 C17 . . 113.1(3) ?
C21 C16 C17 . . 122.6(3) ?
C31 C17 C16 . . 119.0(3) ?
C31 C17 C9 . . 132.9(3) ?
C16 C17 C9 . . 108.1(3) ?
C15 C18 C19 . . 117.8(4) ?
C20 C19 C18 . . 123.6(4) ?
C19 C20 C21 . . 120.0(4) ?
C16 C21 C32 . . 116.0(4) ?
C16 C21 C20 . . 115.4(4) ?
C32 C21 C20 . . 128.6(4) ?
C23 C22 C27 . . 121.1(3) ?
C23 C22 N2 . . 119.1(3) ?
C27 C22 N2 . . 119.4(3) ?
C22 C23 C24 . . 117.2(4) ?
C22 C23 C34 . . 122.5(3) ?
C24 C23 C34 . . 120.3(4) ?
C25 C24 C23 . . 122.7(4) ?
C26 C25 C24 . . 118.2(4) ?
C26 C25 C35 . . 122.5(4) ?
C24 C25 C35 . . 119.3(4) ?
C25 C26 C27 . . 122.3(4) ?
C26 C27 C22 . . 118.4(3) ?
C26 C27 C36 . . 119.0(4) ?
C22 C27 C36 . . 122.5(3) ?
C17 C31 C33 . . 119.4(4) ?
C33 C32 C21 . . 121.5(4) ?
C32 C33 C31 . . 121.4(4) ?


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: toluene'
####################################################################### 
# 
# 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_SR2673
_database_code_depnum_ccdc_archive 'CCDC 2493264'
loop_
_audit_author_name
_audit_author_address
'Uwe Monkowius'
;Johannes Kepler University Linz, Linz School of Education
Austria
;
_audit_update_record             
;
2025-10-04 deposited with the CCDC.	2026-01-08 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C37 H50 Br N2 Ni'
_chemical_formula_iupac          ?
_chemical_formula_weight         661.41
_chemical_absolute_configuration ad

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'C 1 c 1'
_space_group_name_Hall           'C -2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   12.2007(4)
_cell_length_b                   31.6600(9)
_cell_length_c                   10.5824(3)
_cell_angle_alpha                90
_cell_angle_beta                 93.3980(10)
_cell_angle_gamma                90
_cell_volume                     4080.5(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9934
_cell_measurement_theta_min      2.5538
_cell_measurement_theta_max      21.8312
_cell_measurement_temperature    296.(2)

_exptl_crystal_description       block
_exptl_crystal_colour            'clear intense violet'
_exptl_crystal_size_max          0.309
_exptl_crystal_size_mid          0.108
_exptl_crystal_size_min          0.079
_exptl_crystal_density_diffrn    1.077
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1396

_exptl_absorpt_coefficient_mu    1.477
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015).
"Comparison of silver and molybdenum microfocus X-ray sources for
single-crystal structure determination"
J. Appl. Cryst. 48, 3-10.
doi:10.1107/S1600576714022985
;
_exptl_absorpt_correction_T_min  0.77
_exptl_absorpt_correction_T_max  0.89

_exptl_special_details           
;
;

_diffrn_ambient_temperature      296.(2)

_diffrn_source                   ?
_diffrn_source_type              ?
_diffrn_source_power             1.00
_diffrn_source_current           20.0
_diffrn_source_voltage           50

_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoKa
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  ?

_diffrn_measurement_device       ?
_diffrn_measurement_device_type  'Bruker D8 Quest Eco'
_diffrn_measurement_method       'φ and ω scans'

_diffrn_detector_area_resol_mean 7.3910

_diffrn_reflns_number            90997
_diffrn_reflns_av_R_equivalents  0.0539
_diffrn_reflns_av_unetI/netI     0.0455
_diffrn_reflns_theta_min         2.56
_diffrn_reflns_theta_max         26.45
_diffrn_reflns_theta_full        25.24
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13

_refine_special_details          'Refined as a 2-component inversion twin.,Twin'

_reflns_number_total             8384
_reflns_number_gt                5947
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.991
_reflns_Friedel_fraction_max     0.993
_reflns_Friedel_fraction_full    0.996

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0754
_refine_ls_R_factor_gt           0.0492
_refine_ls_wR_factor_gt          0.1301
_refine_ls_wR_factor_ref         0.1413
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_restrained_S_all      1.002
_refine_ls_number_reflns         8384
_refine_ls_number_parameters     342
_refine_ls_number_restraints     2
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0945P)²] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.465
_refine_diff_density_min         -0.447
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
;

Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.111(15)

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'

_computing_data_collection       'Bruker Instrument Service vV6.2.15'
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_structure_solution    'XT, VERSION 2018/2'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 1328)'
_computing_publication_material  ?

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br Br1 0.52280(6) 0.65205(3) 0.17426(6) 0.0767(3) Uani d . . . 1 . .
Ni Ni1 0.61028(6) 0.63222(2) 0.36834(6) 0.0456(2) Uani d . . . 1 . .
N N1 0.3984(4) 0.64562(15) 0.4811(5) 0.0449(12) Uani d . . . 1 . .
N N2 0.5008(4) 0.70016(14) 0.5056(4) 0.0409(11) Uani d . . . 1 . .
C C4 0.5671(8) 0.7572(3) 0.3098(7) 0.084(3) Uani d . . . 1 . .
C C2 0.3330(5) 0.6775(2) 0.5195(6) 0.0495(15) Uani d . . . 1 . .
H H2 0.258338 0.675893 0.532377 0.059000 Uiso calc U . R 1 . .
C C1 0.5045(5) 0.65857(17) 0.4666(5) 0.0398(12) Uani d . . . 1 . .
C C3 0.3982(5) 0.71212(19) 0.5350(6) 0.0475(14) Uani d . . . 1 . .
H H4 0.376869 0.738822 0.560781 0.057000 Uiso calc U . R 1 . .
C C5 0.3497(12) 0.6160(4) 0.7876(12) 0.1227(19) Uani d . . . 1 . .
H H5A 0.382980 0.623418 0.869013 0.184000 Uiso calc U . R 1 . .
H H5B 0.289704 0.596939 0.798252 0.184000 Uiso calc U . R 1 . .
H H5C 0.322807 0.641051 0.745040 0.184000 Uiso calc U . R 1 . .
C C6 0.5950(5) 0.72731(18) 0.5324(6) 0.0452(13) Uani d . . . 1 . .
C C7 0.6315(5) 0.7533(2) 0.4370(6) 0.0516(15) Uani d . . . 1 . .
C C8 0.7222(6) 0.7795(2) 0.4677(8) 0.0668(19) Uani d . . . 1 . .
H H8 0.748231 0.797277 0.406258 0.080000 Uiso calc U . R 1 . .
C C9 0.7724(7) 0.7792(2) 0.5853(8) 0.072(2) Uani d . . . 1 . .
H H9 0.834662 0.795716 0.602296 0.086000 Uiso calc U . R 1 . .
C C10 0.7331(6) 0.7552(3) 0.6787(8) 0.075(2) Uani d . . . 1 . .
H H10 0.766366 0.757090 0.759867 0.090000 Uiso calc U . R 1 . .
C C11 0.6444(5) 0.7279(2) 0.6571(6) 0.0502(15) Uani d . . . 1 . .
C C12 0.6503(11) 0.7562(4) 0.2019(11) 0.1227(19) Uani d . . . 1 . .
H H12A 0.613361 0.746422 0.124716 0.184000 Uiso calc U . R 1 . .
H H12B 0.709814 0.737398 0.225614 0.184000 Uiso calc U . R 1 . .
H H12C 0.678622 0.784064 0.189357 0.184000 Uiso calc U . R 1 . .
C C13 0.5945(6) 0.7050(3) 0.7661(7) 0.068(2) Uani d . . . 1 . .
H H13 0.549931 0.681635 0.730876 0.082000 Uiso calc U . R 1 . .
C C14 0.5203(8) 0.7342(4) 0.8348(8) 0.096(3) Uani d . . . 1 . .
H H14A 0.499493 0.720843 0.911222 0.144000 Uiso calc U . R 1 . .
H H14B 0.455740 0.740187 0.781502 0.144000 Uiso calc U . R 1 . .
H H14C 0.558419 0.760035 0.855263 0.144000 Uiso calc U . R 1 . .
C C15 0.3596(5) 0.60149(19) 0.4757(6) 0.0499(15) Uani d . . . 1 . .
C C16 0.3799(7) 0.5767(2) 0.5855(8) 0.069(2) Uani d . . . 1 . .
C C17 0.3419(9) 0.5351(3) 0.5768(10) 0.089(3) Uani d . . . 1 . .
H H17 0.352904 0.517602 0.646952 0.107000 Uiso calc U . R 1 . .
C C18 0.2915(9) 0.5197(3) 0.4738(12) 0.099(3) Uani d . . . 1 . .
H H18 0.272862 0.491250 0.470618 0.119000 Uiso calc U . R 1 . .
C C19 0.2658(8) 0.5448(3) 0.3712(10) 0.086(3) Uani d . . . 1 . .
H H19 0.226122 0.533705 0.301239 0.103000 Uiso calc U . R 1 . .
C C20 0.2994(6) 0.5877(2) 0.3708(8) 0.0633(19) Uani d . . . 1 . .
C C21 0.7250(7) 0.6041(3) 0.4873(7) 0.071(2) Uani d . . . 1 . .
C C22 0.7875(5) 0.6341(2) 0.4169(7) 0.0574(16) Uani d . . . 1 . .
C C23 0.7723(5) 0.6223(2) 0.2914(7) 0.0606(18) Uani d . . . 1 . .
C C24 0.7068(6) 0.5830(2) 0.2875(8) 0.069(2) Uani d . . . 1 . .
C C25 0.6855(6) 0.5720(2) 0.4070(9) 0.072(2) Uani d . . . 1 . .
C C26 0.7345(9) 0.6053(4) 0.6309(11) 0.1067(15) Uani d . . . 1 . .
H H26A 0.801049 0.591502 0.661002 0.160000 Uiso calc U . R 1 . .
H H26B 0.672717 0.591147 0.663627 0.160000 Uiso calc U . R 1 . .
H H26C 0.735857 0.634190 0.658887 0.160000 Uiso calc U . R 1 . .
C C27 0.6785(9) 0.6871(4) 0.8616(8) 0.099(3) Uani d . . . 1 . .
H H27A 0.641953 0.675629 0.931776 0.149000 Uiso calc U . R 1 . .
H H27B 0.727871 0.709049 0.891052 0.149000 Uiso calc U . R 1 . .
H H27C 0.719100 0.665147 0.822686 0.149000 Uiso calc U . R 1 . .
C C28 0.4355(8) 0.5945(3) 0.7080(8) 0.079(2) Uani d . . . 1 . .
H H28 0.489583 0.615665 0.685664 0.095000 Uiso calc U . R 1 . .
C C29 0.4928(11) 0.5617(4) 0.7918(11) 0.1227(19) Uani d . . . 1 . .
H H29A 0.550765 0.548888 0.747604 0.184000 Uiso calc U . R 1 . .
H H29B 0.441052 0.540424 0.813322 0.184000 Uiso calc U . R 1 . .
H H29C 0.523107 0.574927 0.867630 0.184000 Uiso calc U . R 1 . .
C C30 0.2604(7) 0.6161(3) 0.2629(8) 0.072(2) Uani d . . . 1 . .
H H30 0.308109 0.641005 0.265908 0.086000 Uiso calc U . R 1 . .
C C31 0.2690(10) 0.5956(4) 0.1314(10) 0.108(3) Uani d . . . 1 . .
H H31A 0.262092 0.617059 0.067227 0.162000 Uiso calc U . R 1 . .
H H31B 0.211334 0.575228 0.117340 0.162000 Uiso calc U . R 1 . .
H H31C 0.338876 0.581879 0.127777 0.162000 Uiso calc U . R 1 . .
C C32 0.8565(9) 0.6695(4) 0.4684(12) 0.1067(15) Uani d . . . 1 . .
H H32A 0.930089 0.659723 0.487127 0.160000 Uiso calc U . R 1 . .
H H32B 0.826752 0.679968 0.544351 0.160000 Uiso calc U . R 1 . .
H H32C 0.857072 0.691820 0.406886 0.160000 Uiso calc U . R 1 . .
C C33 0.8187(10) 0.6426(4) 0.1800(11) 0.1067(15) Uani d . . . 1 . .
H H33A 0.878899 0.625981 0.152996 0.160000 Uiso calc U . R 1 . .
H H33B 0.844315 0.670402 0.202591 0.160000 Uiso calc U . R 1 . .
H H33C 0.762973 0.644505 0.112309 0.160000 Uiso calc U . R 1 . .
C C34 0.6747(9) 0.5575(4) 0.1709(11) 0.1067(15) Uani d . . . 1 . .
H H34A 0.732515 0.538073 0.154479 0.160000 Uiso calc U . R 1 . .
H H34B 0.662452 0.576127 0.099871 0.160000 Uiso calc U . R 1 . .
H H34C 0.608569 0.542091 0.184116 0.160000 Uiso calc U . R 1 . .
C C35 0.6295(9) 0.5322(4) 0.4478(11) 0.1067(15) Uani d . . . 1 . .
H H35A 0.677463 0.508485 0.438043 0.160000 Uiso calc U . R 1 . .
H H35B 0.562910 0.528035 0.396405 0.160000 Uiso calc U . R 1 . .
H H35C 0.612704 0.534623 0.534985 0.160000 Uiso calc U . R 1 . .
C C36 0.1408(9) 0.6319(3) 0.2787(12) 0.102(3) Uani d . . . 1 . .
H H36A 0.111935 0.643984 0.200541 0.153000 Uiso calc U . R 1 . .
H H36B 0.141266 0.652793 0.344360 0.153000 Uiso calc U . R 1 . .
H H36C 0.095665 0.608486 0.300994 0.153000 Uiso calc U . R 1 . .
C C37 0.4992(12) 0.7972(4) 0.3096(11) 0.1227(19) Uani d . . . 1 . .
H H37A 0.456351 0.799390 0.230802 0.184000 Uiso calc U . R 1 . .
H H37B 0.546942 0.821175 0.319619 0.184000 Uiso calc U . R 1 . .
H H37C 0.451160 0.796261 0.378170 0.184000 Uiso calc U . R 1 . .


_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Br1 Ni1 . 2.3434(10) ?
Ni1 C1 . 1.898(6) ?
Ni1 C21 . 2.032(7) ?
Ni1 C25 . 2.144(7) ?
Ni1 C24 . 2.161(7) ?
Ni1 C22 . 2.194(6) ?
Ni1 C23 . 2.205(6) ?
N1 C2 . 1.364(8) ?
N1 C1 . 1.375(8) ?
N1 C15 . 1.475(8) ?
N2 C3 . 1.361(7) ?
N2 C1 . 1.382(7) ?
N2 C6 . 1.450(8) ?
C4 C37 . 1.511(16) ?
C4 C7 . 1.522(10) ?
C4 C12 . 1.573(15) ?
C2 C3 . 1.358(9) ?
C5 C28 . 1.542(16) ?
C6 C7 . 1.397(9) ?
C6 C11 . 1.418(9) ?
C7 C8 . 1.405(9) ?
C8 C9 . 1.354(11) ?
C9 C10 . 1.357(12) ?
C10 C11 . 1.394(10) ?
C11 C13 . 1.519(10) ?
C13 C27 . 1.507(12) ?
C13 C14 . 1.509(13) ?
C15 C20 . 1.366(11) ?
C15 C16 . 1.411(10) ?
C16 C17 . 1.397(12) ?
C16 C28 . 1.534(13) ?
C17 C18 . 1.314(15) ?
C18 C19 . 1.366(14) ?
C19 C20 . 1.419(11) ?
C20 C30 . 1.507(12) ?
C21 C25 . 1.391(12) ?
C21 C22 . 1.452(11) ?
C21 C26 . 1.517(14) ?
C22 C23 . 1.381(10) ?
C22 C32 . 1.487(13) ?
C23 C24 . 1.477(12) ?
C23 C33 . 1.485(14) ?
C24 C25 . 1.352(12) ?
C24 C34 . 1.506(13) ?
C25 C35 . 1.510(14) ?
C28 C29 . 1.509(14) ?
C30 C31 . 1.544(12) ?
C30 C36 . 1.561(14) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C1 Ni1 C21 . . 108.6(3) ?
C1 Ni1 C25 . . 125.7(3) ?
C21 Ni1 C25 . . 38.8(3) ?
C1 Ni1 C24 . . 159.8(3) ?
C21 Ni1 C24 . . 63.7(3) ?
C25 Ni1 C24 . . 36.6(3) ?
C1 Ni1 C22 . . 123.6(3) ?
C21 Ni1 C22 . . 40.0(3) ?
C25 Ni1 C22 . . 64.8(3) ?
C24 Ni1 C22 . . 63.8(3) ?
C1 Ni1 C23 . . 156.8(3) ?
C21 Ni1 C23 . . 64.3(3) ?
C25 Ni1 C23 . . 63.9(3) ?
C24 Ni1 C23 . . 39.5(3) ?
C22 Ni1 C23 . . 36.6(3) ?
C1 Ni1 Br1 . . 94.20(17) ?
C21 Ni1 Br1 . . 157.2(2) ?
C25 Ni1 Br1 . . 124.9(3) ?
C24 Ni1 Br1 . . 94.4(2) ?
C22 Ni1 Br1 . . 126.1(2) ?
C23 Ni1 Br1 . . 94.97(19) ?
C2 N1 C1 . . 112.6(5) ?
C2 N1 C15 . . 121.4(5) ?
C1 N1 C15 . . 125.5(5) ?
C3 N2 C1 . . 112.4(5) ?
C3 N2 C6 . . 121.3(5) ?
C1 N2 C6 . . 125.7(5) ?
C37 C4 C7 . . 108.9(8) ?
C37 C4 C12 . . 113.2(8) ?
C7 C4 C12 . . 108.6(8) ?
C3 C2 N1 . . 106.5(5) ?
N1 C1 N2 . . 101.7(5) ?
N1 C1 Ni1 . . 127.3(4) ?
N2 C1 Ni1 . . 128.2(4) ?
C2 C3 N2 . . 106.7(5) ?
C7 C6 C11 . . 121.9(6) ?
C7 C6 N2 . . 119.4(5) ?
C11 C6 N2 . . 118.6(5) ?
C6 C7 C8 . . 117.5(6) ?
C6 C7 C4 . . 121.1(6) ?
C8 C7 C4 . . 121.0(6) ?
C9 C8 C7 . . 121.1(7) ?
C8 C9 C10 . . 120.8(7) ?
C9 C10 C11 . . 122.2(7) ?
C10 C11 C6 . . 116.3(6) ?
C10 C11 C13 . . 120.9(6) ?
C6 C11 C13 . . 122.2(6) ?
C27 C13 C14 . . 108.1(7) ?
C27 C13 C11 . . 113.7(7) ?
C14 C13 C11 . . 110.7(7) ?
C20 C15 C16 . . 123.5(6) ?
C20 C15 N1 . . 119.3(6) ?
C16 C15 N1 . . 117.0(6) ?
C17 C16 C15 . . 115.4(8) ?
C17 C16 C28 . . 121.9(8) ?
C15 C16 C28 . . 122.7(6) ?
C18 C17 C16 . . 122.8(9) ?
C17 C18 C19 . . 121.2(8) ?
C18 C19 C20 . . 120.4(9) ?
C15 C20 C19 . . 116.4(8) ?
C15 C20 C30 . . 123.8(6) ?
C19 C20 C30 . . 119.6(8) ?
C25 C21 C22 . . 109.7(7) ?
C25 C21 C26 . . 129.4(9) ?
C22 C21 C26 . . 119.0(8) ?
C25 C21 Ni1 . . 74.9(5) ?
C22 C21 Ni1 . . 76.0(4) ?
C26 C21 Ni1 . . 128.2(6) ?
C23 C22 C21 . . 105.8(7) ?
C23 C22 C32 . . 126.7(8) ?
C21 C22 C32 . . 127.5(8) ?
C23 C22 Ni1 . . 72.1(4) ?
C21 C22 Ni1 . . 64.0(4) ?
C32 C22 Ni1 . . 129.4(6) ?
C22 C23 C24 . . 107.3(7) ?
C22 C23 C33 . . 127.6(8) ?
C24 C23 C33 . . 125.0(8) ?
C22 C23 Ni1 . . 71.3(4) ?
C24 C23 Ni1 . . 68.6(4) ?
C33 C23 Ni1 . . 128.6(6) ?
C25 C24 C23 . . 108.9(7) ?
C25 C24 C34 . . 125.0(8) ?
C23 C24 C34 . . 126.0(8) ?
C25 C24 Ni1 . . 71.0(4) ?
C23 C24 Ni1 . . 71.8(4) ?
C34 C24 Ni1 . . 126.1(6) ?
C24 C25 C21 . . 107.8(7) ?
C24 C25 C35 . . 126.7(9) ?
C21 C25 C35 . . 125.5(9) ?
C24 C25 Ni1 . . 72.4(4) ?
C21 C25 Ni1 . . 66.3(4) ?
C35 C25 Ni1 . . 127.0(6) ?
C29 C28 C16 . . 114.3(8) ?
C29 C28 C5 . . 106.8(8) ?
C16 C28 C5 . . 110.0(8) ?
C20 C30 C31 . . 113.5(8) ?
C20 C30 C36 . . 111.3(7) ?
C31 C30 C36 . . 110.1(8) ?


# start Validation Reply Form
_vrf_PLAT602_SR2673              
;
PROBLEM: Solvent Accessible VOID(S) in the Unit-Cell ....          ! Check 
RESPONSE: 'No considerable electron density could be found in these voids.'
;
_vrf_PLAT230_SR2673              
;
PROBLEM: Hirshfeld Test Diff for    C5       --C28      .        8.7 s.u.  
RESPONSE: 'This results from the high flexibility of the iso-propyl and 
cyclopentadienyl group, respectively.'
;
# end Validation Reply Form
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: toluene'
####################################################################### 
# 
# 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_SR2732
_database_code_depnum_ccdc_archive 'CCDC 2493267'
loop_
_audit_author_name
_audit_author_address
'Uwe Monkowius'
;Johannes Kepler University Linz, Linz School of Education
Austria
;
_audit_update_record             
;
2025-10-04 deposited with the CCDC.	2026-01-08 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C26 H32 N2 Ni'
_chemical_formula_sum            'C26 H32 N2 Ni'
_chemical_formula_iupac          ?
_chemical_formula_weight         431.24

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   16.2483(15)
_cell_length_b                   16.9672(16)
_cell_length_c                   8.7426(8)
_cell_angle_alpha                90
_cell_angle_beta                 100.492(2)
_cell_angle_gamma                90
_cell_volume                     2369.9(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9666
_cell_measurement_theta_min      2.5498
_cell_measurement_theta_max      21.8270
_cell_measurement_temperature    296.(2)

_exptl_crystal_description       plate
_exptl_crystal_colour            'intense red'
_exptl_crystal_size_max          0.213
_exptl_crystal_size_mid          0.163
_exptl_crystal_size_min          0.095
_exptl_crystal_density_diffrn    1.209
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             920

_exptl_absorpt_coefficient_mu    0.832
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015).
"Comparison of silver and molybdenum microfocus X-ray sources for
single-crystal structure determination"
J. Appl. Cryst. 48, 3-10.
doi:10.1107/S1600576714022985
;
_exptl_absorpt_correction_T_min  0.86
_exptl_absorpt_correction_T_max  0.93

_exptl_special_details           
;
;

_diffrn_ambient_temperature      296.(2)

_diffrn_source                   ?
_diffrn_source_type              ?
_diffrn_source_power             1.00
_diffrn_source_current           20.0
_diffrn_source_voltage           50

_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoKa
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  ?

_diffrn_measurement_device       ?
_diffrn_measurement_device_type  'Bruker Querst D8 Eco'
_diffrn_measurement_method       'φ and ω scans'

_diffrn_detector_area_resol_mean 7.3910

_diffrn_reflns_number            122685
_diffrn_reflns_av_R_equivalents  0.1078
_diffrn_reflns_av_unetI/netI     0.0561
_diffrn_reflns_theta_min         2.72
_diffrn_reflns_theta_max         26.41
_diffrn_reflns_theta_full        25.24
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       10

_refine_special_details          
;
;

_reflns_number_total             4853
_reflns_number_gt                2850
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.1134
_refine_ls_R_factor_gt           0.0599
_refine_ls_wR_factor_gt          0.1554
_refine_ls_wR_factor_ref         0.1753
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_restrained_S_all      1.090
_refine_ls_number_reflns         4853
_refine_ls_number_parameters     248
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0825P)²+1.1267P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.816
_refine_diff_density_min         -0.574
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'Bruker Instrument Service vV6.2.15'
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_structure_solution    'XT, VERSION 2018/2'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 1328)'
_computing_publication_material  ?

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni Ni1 0.28159(3) 0.52461(3) 0.23561(5) 0.0527(2) Uani d . . . 1 . .
N N1 0.1800(2) 0.53451(17) 0.4662(3) 0.0525(8) Uani d . . . 1 . .
N N2 0.2603(2) 0.43175(19) 0.4975(3) 0.0572(9) Uani d . . . 1 . .
C C1 0.1401(2) 0.6072(2) 0.4108(4) 0.0506(9) Uani d . . . 1 . .
C C2 0.0697(2) 0.6053(2) 0.2953(5) 0.0558(10) Uani d . . . 1 . .
C C3 0.0303(3) 0.6770(3) 0.2507(5) 0.0694(12) Uani d . . . 1 . .
H H3 -0.017060 0.677215 0.172812 0.083000 Uiso calc U . R 1 . .
C C4 0.0592(3) 0.7468(3) 0.3179(6) 0.0751(13) Uani d . . . 1 . .
C C5 0.1294(3) 0.7458(3) 0.4331(6) 0.0741(13) Uani d . . . 1 . .
H H5 0.149381 0.793251 0.478819 0.089000 Uiso calc U . R 1 . .
C C6 0.1714(3) 0.6768(2) 0.4832(5) 0.0603(11) Uani d . . . 1 . .
C C7 0.2407(2) 0.4968(2) 0.4079(4) 0.0464(9) Uani d . . . 1 . .
C C8 0.2160(3) 0.4273(3) 0.6297(5) 0.0768(14) Uani d . . . 1 . .
H H8A 0.253979 0.435556 0.727635 0.092000 Uiso calc U . R 1 . .
H H8B 0.188284 0.376821 0.632697 0.092000 Uiso calc U . R 1 . .
C C9 0.1538(3) 0.4929(3) 0.5967(5) 0.0738(14) Uani d . . . 1 . .
H H9A 0.097295 0.472633 0.567580 0.089000 Uiso calc U . R 1 . .
H H9B 0.156557 0.527218 0.686238 0.089000 Uiso calc U . R 1 . .
C C10 0.0376(3) 0.5284(3) 0.2200(6) 0.0734(13) Uani d . . . 1 . .
H H10A -0.013579 0.537736 0.147905 0.110000 Uiso calc U . R 1 . .
H H10B 0.027311 0.492131 0.298624 0.110000 Uiso calc U . R 1 . .
H H10C 0.078519 0.506622 0.165604 0.110000 Uiso calc U . R 1 . .
C C11 0.0162(4) 0.8233(3) 0.2650(8) 0.121(2) Uani d . . . 1 . .
H H11A 0.052218 0.866607 0.303122 0.181000 Uiso calc U . R 1 . .
H H11B -0.034938 0.827331 0.304858 0.181000 Uiso calc U . R 1 . .
H H11C 0.003913 0.824817 0.153420 0.181000 Uiso calc U . R 1 . .
C C12 0.2489(3) 0.6790(3) 0.6071(6) 0.0893(16) Uani d . . . 1 . .
H H12A 0.257832 0.731723 0.646377 0.134000 Uiso calc U . R 1 . .
H H12B 0.296205 0.662463 0.563613 0.134000 Uiso calc U . R 1 . .
H H12C 0.241994 0.644170 0.690451 0.134000 Uiso calc U . R 1 . .
C C13 0.2341(4) 0.4494(4) 0.0482(5) 0.0885(7) Uani d . . . 1 . .
H H13 0.191038 0.409108 0.049344 0.106000 Uiso calc U . R 1 . .
C C14 0.3191(4) 0.4367(4) 0.0854(5) 0.0885(7) Uani d . . . 1 . .
H H14 0.346950 0.386551 0.117404 0.106000 Uiso calc U . R 1 . .
C C15 0.3587(4) 0.5098(3) 0.0649(5) 0.0885(7) Uani d . . . 1 . .
H H15 0.415930 0.519652 0.082402 0.106000 Uiso calc U . R 1 . .
C C16 0.2957(4) 0.5630(4) 0.0142(5) 0.0885(7) Uani d . . . 1 . .
H H16 0.304092 0.617910 -0.014455 0.106000 Uiso calc U . R 1 . .
C C17 0.2191(4) 0.5259(3) -0.0007(6) 0.0885(7) Uani d . . . 1 . .
H H17 0.164264 0.549315 -0.040840 0.106000 Uiso calc U . R 1 . .
C C18 0.3308(3) 0.3812(2) 0.4944(4) 0.0545(10) Uani d . . . 1 . .
C C19 0.4096(3) 0.4042(3) 0.5678(5) 0.0671(12) Uani d . . . 1 . .
C C20 0.4747(3) 0.3518(3) 0.5686(6) 0.0832(15) Uani d . . . 1 . .
H H20 0.528271 0.366694 0.616421 0.100000 Uiso calc U . R 1 . .
C C21 0.4632(4) 0.2776(3) 0.5006(7) 0.0859(15) Uani d . . . 1 . .
C C22 0.3843(4) 0.2569(3) 0.4290(6) 0.0827(14) Uani d . . . 1 . .
H H22 0.375644 0.207739 0.381902 0.099000 Uiso calc U . R 1 . .
C C23 0.3160(3) 0.3078(2) 0.4245(5) 0.0634(11) Uani d . . . 1 . .
C C24 0.4242(4) 0.4838(3) 0.6440(6) 0.0943(17) Uani d . . . 1 . .
H H24A 0.483073 0.495209 0.664230 0.142000 Uiso calc U . R 1 . .
H H24B 0.403655 0.483652 0.740245 0.142000 Uiso calc U . R 1 . .
H H24C 0.395222 0.523338 0.576196 0.142000 Uiso calc U . R 1 . .
C C25 0.5361(4) 0.2207(4) 0.5079(9) 0.135(3) Uani d . . . 1 . .
H H25A 0.544354 0.209019 0.404331 0.202000 Uiso calc U . R 1 . .
H H25B 0.524006 0.172857 0.558210 0.202000 Uiso calc U . R 1 . .
H H25C 0.585893 0.244225 0.565777 0.202000 Uiso calc U . R 1 . .
C C26 0.2303(3) 0.2816(3) 0.3470(7) 0.0968(17) Uani d . . . 1 . .
H H26A 0.235115 0.244320 0.266521 0.145000 Uiso calc U . R 1 . .
H H26B 0.198686 0.326449 0.302319 0.145000 Uiso calc U . R 1 . .
H H26C 0.202323 0.257399 0.422510 0.145000 Uiso calc U . R 1 . .
H H1 0.307(3) 0.593(3) 0.320(6) 0.129(19) Uiso d . . . 1 . .


_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ni1 C7 . 1.816(4) ?
Ni1 C16 . 2.095(5) ?
Ni1 C13 . 2.109(5) ?
Ni1 C17 . 2.130(5) ?
Ni1 C15 . 2.131(5) ?
Ni1 C14 . 2.148(5) ?
N1 C7 . 1.350(5) ?
N1 C1 . 1.436(5) ?
N1 C9 . 1.470(5) ?
N2 C7 . 1.357(5) ?
N2 C18 . 1.435(5) ?
N2 C8 . 1.471(5) ?
C1 C2 . 1.382(5) ?
C1 C6 . 1.391(5) ?
C2 C3 . 1.396(6) ?
C2 C10 . 1.511(6) ?
C3 C4 . 1.367(7) ?
C4 C5 . 1.377(7) ?
C4 C11 . 1.507(6) ?
C5 C6 . 1.386(6) ?
C6 C12 . 1.504(6) ?
C8 C9 . 1.495(6) ?
C13 C17 . 1.374(7) ?
C13 C14 . 1.376(7) ?
C14 C15 . 1.424(8) ?
C15 C16 . 1.377(7) ?
C16 C17 . 1.380(7) ?
C18 C19 . 1.380(6) ?
C18 C23 . 1.389(6) ?
C19 C20 . 1.380(6) ?
C19 C24 . 1.506(6) ?
C20 C21 . 1.390(7) ?
C21 C22 . 1.366(7) ?
C21 C25 . 1.521(7) ?
C22 C23 . 1.400(6) ?
C23 C26 . 1.501(6) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C7 Ni1 C16 . . 164.9(2) ?
C7 Ni1 C13 . . 110.5(2) ?
C16 Ni1 C13 . . 63.7(2) ?
C7 Ni1 C17 . . 128.7(2) ?
C16 Ni1 C17 . . 38.1(2) ?
C13 Ni1 C17 . . 37.82(19) ?
C7 Ni1 C15 . . 154.3(2) ?
C16 Ni1 C15 . . 38.0(2) ?
C13 Ni1 C15 . . 64.1(2) ?
C17 Ni1 C15 . . 63.8(2) ?
C7 Ni1 C14 . . 120.92(18) ?
C16 Ni1 C14 . . 63.9(2) ?
C13 Ni1 C14 . . 37.71(19) ?
C17 Ni1 C14 . . 63.4(2) ?
C15 Ni1 C14 . . 38.9(2) ?
C7 N1 C1 . . 126.6(3) ?
C7 N1 C9 . . 113.6(3) ?
C1 N1 C9 . . 119.8(3) ?
C7 N2 C18 . . 125.4(3) ?
C7 N2 C8 . . 113.5(3) ?
C18 N2 C8 . . 119.4(3) ?
C2 C1 C6 . . 122.5(4) ?
C2 C1 N1 . . 119.3(3) ?
C6 C1 N1 . . 118.0(3) ?
C1 C2 C3 . . 117.4(4) ?
C1 C2 C10 . . 120.9(4) ?
C3 C2 C10 . . 121.7(4) ?
C4 C3 C2 . . 122.0(4) ?
C3 C4 C5 . . 118.6(4) ?
C3 C4 C11 . . 120.7(5) ?
C5 C4 C11 . . 120.7(5) ?
C4 C5 C6 . . 122.3(4) ?
C5 C6 C1 . . 117.1(4) ?
C5 C6 C12 . . 120.4(4) ?
C1 C6 C12 . . 122.5(4) ?
N1 C7 N2 . . 106.2(3) ?
N1 C7 Ni1 . . 126.3(3) ?
N2 C7 Ni1 . . 127.4(3) ?
N2 C8 C9 . . 102.7(3) ?
N1 C9 C8 . . 103.1(3) ?
C17 C13 C14 . . 109.6(6) ?
C17 C13 Ni1 . . 71.9(3) ?
C14 C13 Ni1 . . 72.7(3) ?
C13 C14 C15 . . 106.9(6) ?
C13 C14 Ni1 . . 69.6(3) ?
C15 C14 Ni1 . . 69.9(3) ?
C16 C15 C14 . . 106.6(6) ?
C16 C15 Ni1 . . 69.6(3) ?
C14 C15 Ni1 . . 71.2(3) ?
C15 C16 C17 . . 109.6(6) ?
C15 C16 Ni1 . . 72.4(3) ?
C17 C16 Ni1 . . 72.3(3) ?
C13 C17 C16 . . 107.2(6) ?
C13 C17 Ni1 . . 70.3(3) ?
C16 C17 Ni1 . . 69.6(3) ?
C19 C18 C23 . . 121.9(4) ?
C19 C18 N2 . . 120.0(4) ?
C23 C18 N2 . . 118.0(4) ?
C18 C19 C20 . . 117.7(4) ?
C18 C19 C24 . . 121.1(4) ?
C20 C19 C24 . . 121.1(5) ?
C19 C20 C21 . . 122.6(5) ?
C22 C21 C20 . . 118.1(5) ?
C22 C21 C25 . . 121.0(5) ?
C20 C21 C25 . . 120.9(6) ?
C21 C22 C23 . . 121.8(5) ?
C18 C23 C22 . . 117.9(4) ?
C18 C23 C26 . . 122.4(4) ?
C22 C23 C26 . . 119.7(4) ?


# start Validation Reply Form
_vrf_PLAT232_SR2732              
;
PROBLEM: Hirshfeld Test Diff (M-X)  Ni1      --C13      .       17.9 s.u.  
RESPONSE: This is due to the disordered Cp-ring, which could not be 
properly modeled.
;
# end Validation Reply Form
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: toluene'
####################################################################### 
# 
# 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_SR_Ni_dimer_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2493739'
loop_
_audit_author_name
_audit_author_address
'Uwe Monkowius'
;Johannes Kepler University Linz, Linz School of Education
Austria
;
_audit_update_record             
;
2025-10-07 deposited with the CCDC.	2026-01-08 downloaded from the CCDC.
;
_audit_creation_method           
;FinalCif 2024.9-1 by Daniel Kratzert, Freiburg 2025, 
https://dkratzert.de/finalcif.html
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'C47 H58 N4 Ni2'
_chemical_formula_moiety         ?
_chemical_formula_weight         796.39
_chemical_melting_point          ?
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.702(3)
_cell_length_b                   14.611(3)
_cell_length_c                   15.051(3)
_cell_angle_alpha                104.655(9)
_cell_angle_beta                 103.443(9)
_cell_angle_gamma                95.282(9)
_cell_volume                     2390.1(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9838
_cell_measurement_theta_min      2.4
_cell_measurement_theta_max      25.1
_cell_measurement_wavelength     0.71073
_exptl_crystal_description       plate
_exptl_crystal_colour            brown
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: toluene'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.107
_exptl_crystal_F_000             848
_exptl_crystal_size_max          0.525
_exptl_crystal_size_mid          0.223
_exptl_crystal_size_min          0.142
_exptl_absorpt_coefficient_mu    0.82
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.673
_exptl_absorpt_correction_T_max  0.892
_exptl_absorpt_process_details   
;
Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015).
"Comparison of silver and molybdenum microfocus X-ray sources for
single-crystal structure determination"
J. Appl. Cryst. 48, 3-10.
doi:10.1107/S1600576714022985
;
_exptl_absorpt_special_details   ?
_shelx_estimated_absorpt_T_min   0.673
_shelx_estimated_absorpt_T_max   0.892
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  ?
_diffrn_radiation_probe          ?
_diffrn_source                   ?
_diffrn_source_type              ?
_diffrn_source_voltage           ?
_diffrn_source_current           ?
_diffrn_detector                 ?
_diffrn_detector_type            ?
_diffrn_detector_area_resol_mean ?
_diffrn_measurement_device       ?
_diffrn_measurement_device_type  'Bruker Quest D8 Eco'
_diffrn_measurement_method       "'φ and ω scans'"
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_reflns_number            197418
_diffrn_reflns_av_unetI/netI     0.0361
_diffrn_reflns_av_R_equivalents  0.0618
_diffrn_reflns_theta_min         2.503
_diffrn_reflns_theta_max         26.448
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             9814
_reflns_number_gt                6611
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 1503)'
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1577P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_reflns         9814
_refine_ls_number_parameters     486
_refine_ls_number_restraints     21
_refine_ls_R_factor_all          0.0938
_refine_ls_R_factor_gt           0.0647
_refine_ls_wR_factor_ref         0.2266
_refine_ls_wR_factor_gt          0.2086
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_restrained_S_all      1.070
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.302
_refine_diff_density_min         -0.455
_refine_diff_density_rms         0.138
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_geom_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.
;
_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_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.28026(5) 0.36722(3) 0.50303(3) 0.04894(19) Uani 1 1 d . . . . .
Ni2 Ni 0.35726(4) 0.28736(3) 0.62490(3) 0.03920(18) Uani 1 1 d . . . . .
N1 N 0.4169(3) 0.3757(2) 0.8391(2) 0.0513(8) Uani 1 1 d . . . . .
N2 N 0.3442(3) 0.1811(2) 0.4332(2) 0.0447(7) Uani 1 1 d . . . . .
N3 N 0.4227(3) 0.1725(2) 0.6363(2) 0.0452(7) Uani 1 1 d . . . . .
N4 N 0.2328(3) 0.3160(2) 0.7698(2) 0.0522(8) Uani 1 1 d . . . . .
C1 C 0.3592(4) 0.3951(4) 0.9169(3) 0.0827(16) Uani 1 1 d . . . . .
H1A H 0.360981 0.463362 0.942296 0.099 Uiso 1 1 calc R U . . .
H1B H 0.397855 0.370022 0.968029 0.099 Uiso 1 1 calc R U . . .
C2 C 0.5396(3) 0.1701(2) 0.6829(2) 0.0404(8) Uani 1 1 d . . . . .
C3 C 0.3059(4) 0.1703(3) 0.3326(3) 0.0489(9) Uani 1 1 d . . . . .
C4 C 0.3858(4) 0.2005(3) 0.2867(3) 0.0570(10) Uani 1 1 d . . . . .
C5 C 0.3447(5) 0.1897(3) 0.1882(3) 0.0711(13) Uani 1 1 d . . . . .
H5 H 0.397754 0.207805 0.156041 0.085 Uiso 1 1 calc R U . . .
C6 C 0.2285(6) 0.1533(4) 0.1386(3) 0.0785(15) Uani 1 1 d . . . . .
C7 C 0.1515(5) 0.1245(4) 0.1852(4) 0.0825(16) Uani 1 1 d . . . . .
H7 H 0.072853 0.099713 0.151489 0.099 Uiso 1 1 calc R U . . .
C8 C 0.1878(4) 0.1310(3) 0.2845(3) 0.0648(12) Uani 1 1 d . . . . .
C9 C 0.3320(3) 0.2560(3) 0.4970(3) 0.0418(8) Uani 1 1 d . . . . .
C10 C 0.5642(3) 0.1006(3) 0.7332(3) 0.0466(9) Uani 1 1 d . . . . .
C11 C 0.6803(4) 0.0963(3) 0.7798(3) 0.0556(10) Uani 1 1 d . . . . .
H11 H 0.694126 0.048839 0.810221 0.067 Uiso 1 1 calc R U . . .
C12 C 0.7760(4) 0.1611(3) 0.7818(3) 0.0586(11) Uani 1 1 d . . . . .
C13 C 0.7527(4) 0.2301(3) 0.7357(3) 0.0560(10) Uani 1 1 d . . . . .
H13 H 0.816015 0.274333 0.737047 0.067 Uiso 1 1 calc R U . . .
C14 C 0.6383(3) 0.2365(3) 0.6868(3) 0.0464(9) Uani 1 1 d . . . . .
C15 C 0.5120(4) 0.2432(4) 0.3396(4) 0.0731(13) Uani 1 1 d . . . . .
H15A H 0.546669 0.276948 0.302759 0.110 Uiso 1 1 calc R U . . .
H15B H 0.556364 0.193213 0.350475 0.110 Uiso 1 1 calc R U . . .
H15C H 0.513908 0.287054 0.399666 0.110 Uiso 1 1 calc R U . . .
C16 C 0.1855(8) 0.1423(6) 0.0329(4) 0.144(3) Uani 1 1 d . . . . .
H16A H 0.114003 0.169629 0.020340 0.216 Uiso 1 1 calc R U . . .
H16B H 0.169630 0.075538 -0.001579 0.216 Uiso 1 1 calc R U . . .
H16C H 0.245743 0.174847 0.012928 0.216 Uiso 1 1 calc R U . . .
C17 C 0.1024(5) 0.0965(4) 0.3347(4) 0.0920(17) Uani 1 1 d . . . . .
H17A H 0.023741 0.078974 0.292315 0.138 Uiso 1 1 calc R U . . .
H17B H 0.102566 0.146838 0.389953 0.138 Uiso 1 1 calc R U . . .
H17C H 0.126624 0.041824 0.353826 0.138 Uiso 1 1 calc R U . . .
C18 C 0.3975(4) 0.1006(3) 0.4616(3) 0.0568(11) Uani 1 1 d . . . . .
H18A H 0.482886 0.112032 0.470066 0.068 Uiso 1 1 calc R U . . .
H18B H 0.364846 0.041307 0.411374 0.068 Uiso 1 1 calc R U . . .
C19 C 0.3728(4) 0.0907(3) 0.5526(3) 0.0530(10) Uani 1 1 d . . . . .
H19A H 0.287196 0.078916 0.542818 0.064 Uiso 1 1 calc R U . . .
H19B H 0.403484 0.034691 0.565810 0.064 Uiso 1 1 calc R U . . .
C20A C 0.1757(10) 0.3793(6) 0.3786(6) 0.0752(10) Uani 0.640(6) 1 d D . P A 1
H20A H 0.130222 0.325887 0.324155 0.090 Uiso 0.640(6) 1 calc R U P A 1
C21A C 0.2911(9) 0.4242(7) 0.3908(7) 0.0752(10) Uani 0.640(6) 1 d D . P A 1
H21A H 0.341099 0.405798 0.347390 0.090 Uiso 0.640(6) 1 calc R U P A 1
C22A C 0.3231(8) 0.5004(6) 0.4736(7) 0.0752(10) Uani 0.640(6) 1 d D . P A 1
H22A H 0.400125 0.542825 0.499145 0.090 Uiso 0.640(6) 1 calc R U P A 1
C23A C 0.2291(10) 0.5049(7) 0.5150(6) 0.0752(10) Uani 0.640(6) 1 d D . P A 1
H23A H 0.228508 0.551477 0.574531 0.090 Uiso 0.640(6) 1 calc R U P A 1
C24A C 0.1306(8) 0.4311(7) 0.4550(7) 0.0752(10) Uani 0.640(6) 1 d D . P A 1
H24A H 0.050728 0.419412 0.463758 0.090 Uiso 0.640(6) 1 calc R U P A 1
C20B C 0.2263(19) 0.3840(12) 0.3627(11) 0.0752(10) Uani 0.360(6) 1 d D . P A 2
H20B H 0.228998 0.341820 0.301495 0.090 Uiso 0.360(6) 1 calc R U P A 2
C21B C 0.3034(14) 0.4642(12) 0.4215(12) 0.0752(10) Uani 0.360(6) 1 d D . P A 2
H21B H 0.380592 0.483910 0.411301 0.090 Uiso 0.360(6) 1 calc R U P A 2
C22B C 0.2669(16) 0.5119(12) 0.4980(11) 0.0752(10) Uani 0.360(6) 1 d D . P A 2
H22B H 0.311167 0.570012 0.547182 0.090 Uiso 0.360(6) 1 calc R U P A 2
C23B C 0.1564(18) 0.4699(12) 0.4909(12) 0.0752(10) Uani 0.360(6) 1 d D . P A 2
H23B H 0.105151 0.491037 0.532607 0.090 Uiso 0.360(6) 1 calc R U P A 2
C24B C 0.1288(15) 0.3907(11) 0.4089(12) 0.0752(10) Uani 0.360(6) 1 d D . P A 2
H24B H 0.052738 0.347009 0.384531 0.090 Uiso 0.360(6) 1 calc R U P A 2
C25 C 0.3406(3) 0.3319(2) 0.7542(3) 0.0445(8) Uani 1 1 d . . . . .
C26 C 0.2336(4) 0.3440(4) 0.8712(3) 0.0751(14) Uani 1 1 d . . . . .
H26A H 0.217658 0.288399 0.893206 0.090 Uiso 1 1 calc R U . . .
H26B H 0.176251 0.386234 0.883049 0.090 Uiso 1 1 calc R U . . .
C27 C 0.4645(4) 0.0332(3) 0.7435(3) 0.0617(11) Uani 1 1 d . . . . .
H27A H 0.493175 0.010005 0.797495 0.093 Uiso 1 1 calc R U . . .
H27B H 0.437553 -0.019846 0.686987 0.093 Uiso 1 1 calc R U . . .
H27C H 0.399586 0.067009 0.752638 0.093 Uiso 1 1 calc R U . . .
C28 C 0.9044(4) 0.1577(5) 0.8386(4) 0.0877(16) Uani 1 1 d . . . . .
H28A H 0.958833 0.165082 0.801091 0.132 Uiso 1 1 calc R U . . .
H28B H 0.906464 0.097274 0.852649 0.132 Uiso 1 1 calc R U . . .
H28C H 0.926908 0.208710 0.896974 0.132 Uiso 1 1 calc R U . . .
C29 C 0.6247(4) 0.3142(3) 0.6382(3) 0.0593(11) Uani 1 1 d . . . . .
H29A H 0.701166 0.351617 0.649348 0.089 Uiso 1 1 calc R U . . .
H29B H 0.572707 0.354793 0.663109 0.089 Uiso 1 1 calc R U . . .
H29C H 0.591384 0.286021 0.570948 0.089 Uiso 1 1 calc R U . . .
C30 C 0.5370(4) 0.4222(3) 0.8540(3) 0.0523(10) Uani 1 1 d . . . . .
C31 C 0.5555(4) 0.5064(3) 0.8273(3) 0.0638(12) Uani 1 1 d . . . . .
C32 C 0.6703(5) 0.5505(4) 0.8423(3) 0.0778(14) Uani 1 1 d . . . . .
H32 H 0.682506 0.605435 0.823111 0.093 Uiso 1 1 calc R U . . .
C33 C 0.7680(5) 0.5155(5) 0.8851(4) 0.0898(18) Uani 1 1 d . . . . .
C34 C 0.7465(5) 0.4338(5) 0.9144(3) 0.0829(17) Uani 1 1 d . . . . .
H34 H 0.811304 0.410029 0.944196 0.100 Uiso 1 1 calc R U . . .
C35 C 0.6317(4) 0.3858(3) 0.9010(3) 0.0638(12) Uani 1 1 d . . . . .
C36 C 0.1244(3) 0.2770(3) 0.6962(3) 0.0516(9) Uani 1 1 d . . . . .
C37 C 0.0893(4) 0.1783(3) 0.6593(3) 0.0556(10) Uani 1 1 d . . . . .
C38 C -0.0152(4) 0.1452(3) 0.5875(3) 0.0633(11) Uani 1 1 d . . . . .
H38 H -0.038744 0.079340 0.561760 0.076 Uiso 1 1 calc R U . . .
C39 C -0.0851(4) 0.2041(4) 0.5527(3) 0.0671(12) Uani 1 1 d . . . . .
C40 C -0.0493(4) 0.3023(4) 0.5919(3) 0.0673(12) Uani 1 1 d . . . . .
H40 H -0.096445 0.343424 0.568765 0.081 Uiso 1 1 calc R U . . .
C41 C 0.0542(4) 0.3413(3) 0.6644(3) 0.0556(10) Uani 1 1 d . . . . .
C42 C 0.4543(6) 0.5500(4) 0.7829(4) 0.0929(18) Uani 1 1 d . . . . .
H42A H 0.478262 0.617981 0.797889 0.139 Uiso 1 1 calc R U . . .
H42B H 0.387516 0.537464 0.807382 0.139 Uiso 1 1 calc R U . . .
H42C H 0.432234 0.522566 0.715070 0.139 Uiso 1 1 calc R U . . .
C43 C 0.8935(6) 0.5630(6) 0.8982(6) 0.142(3) Uani 1 1 d . . . . .
H43A H 0.948100 0.520031 0.911485 0.212 Uiso 1 1 calc R U . . .
H43B H 0.912863 0.620550 0.950303 0.212 Uiso 1 1 calc R U . . .
H43C H 0.899211 0.578728 0.840974 0.212 Uiso 1 1 calc R U . . .
C44 C 0.6142(5) 0.2991(4) 0.9330(3) 0.0803(15) Uani 1 1 d . . . . .
H44A H 0.681426 0.266378 0.930931 0.120 Uiso 1 1 calc R U . . .
H44B H 0.543271 0.257461 0.891750 0.120 Uiso 1 1 calc R U . . .
H44C H 0.606669 0.317280 0.997008 0.120 Uiso 1 1 calc R U . . .
C45 C 0.1630(4) 0.1112(4) 0.6986(4) 0.0714(13) Uani 1 1 d . . . . .
H45A H 0.125397 0.046175 0.666462 0.107 Uiso 1 1 calc R U . . .
H45B H 0.169704 0.123966 0.765505 0.107 Uiso 1 1 calc R U . . .
H45C H 0.240867 0.120698 0.688738 0.107 Uiso 1 1 calc R U . . .
C46 C -0.2007(5) 0.1653(4) 0.4742(5) 0.107(2) Uani 1 1 d . . . . .
H46A H -0.223500 0.214490 0.444997 0.160 Uiso 1 1 calc R U . . .
H46B H -0.262238 0.145463 0.501025 0.160 Uiso 1 1 calc R U . . .
H46C H -0.189195 0.111424 0.427067 0.160 Uiso 1 1 calc R U . . .
C47 C 0.0904(5) 0.4471(3) 0.7067(4) 0.0789(14) Uani 1 1 d . . . . .
H47A H 0.023798 0.478674 0.689342 0.118 Uiso 1 1 calc R U . . .
H47B H 0.154230 0.469016 0.683140 0.118 Uiso 1 1 calc R U . . .
H47C H 0.116593 0.461650 0.774798 0.118 Uiso 1 1 calc R U . . .
H1 H 0.283(5) 0.368(4) 0.582(4) 0.114(19) Uiso 1 1 d . . . . .


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 C9 1.775(3) . ?
Ni1 C20A 2.044(8) . ?
Ni1 C21A 2.086(8) . ?
Ni1 C24B 2.111(14) . ?
Ni1 C24A 2.124(8) . ?
Ni1 C23A 2.128(9) . ?
Ni1 C21B 2.134(15) . ?
Ni1 C20B 2.142(15) . ?
Ni1 C22A 2.144(8) . ?
Ni1 C22B 2.153(16) . ?
Ni1 C23B 2.192(14) . ?
Ni1 Ni2 2.4588(7) . ?
Ni2 C9 1.808(4) . ?
Ni2 N3 1.938(3) . ?
Ni2 C25 1.952(4) . ?
N1 C25 1.338(5) . ?
N1 C30 1.445(5) . ?
N1 C1 1.463(5) . ?
N2 C9 1.304(4) . ?
N2 C3 1.439(5) . ?
N2 C18 1.491(4) . ?
N3 C2 1.392(4) . ?
N3 C19 1.457(5) . ?
N4 C25 1.346(5) . ?
N4 C36 1.434(5) . ?
N4 C26 1.473(5) . ?
C1 C26 1.503(6) . ?
C2 C14 1.419(5) . ?
C2 C10 1.425(5) . ?
C3 C4 1.387(6) . ?
C3 C8 1.393(6) . ?
C4 C5 1.411(6) . ?
C4 C15 1.495(6) . ?
C5 C6 1.372(7) . ?
C6 C7 1.362(8) . ?
C6 C16 1.514(7) . ?
C7 C8 1.431(6) . ?
C8 C17 1.508(7) . ?
C10 C11 1.391(5) . ?
C10 C27 1.518(6) . ?
C11 C12 1.387(6) . ?
C12 C13 1.374(6) . ?
C12 C28 1.558(6) . ?
C13 C14 1.393(5) . ?
C14 C29 1.501(5) . ?
C18 C19 1.503(6) . ?
C20A C21A 1.396(10) . ?
C20A C24A 1.444(11) . ?
C21A C22A 1.391(10) . ?
C22A C23A 1.383(10) . ?
C23A C24A 1.450(11) . ?
C20B C21B 1.371(14) . ?
C20B C24B 1.465(15) . ?
C21B C22B 1.369(14) . ?
C22B C23B 1.347(14) . ?
C23B C24B 1.410(15) . ?
C30 C35 1.394(6) . ?
C30 C31 1.402(6) . ?
C31 C32 1.376(7) . ?
C31 C42 1.497(7) . ?
C32 C33 1.384(8) . ?
C33 C34 1.395(8) . ?
C33 C43 1.512(8) . ?
C34 C35 1.403(7) . ?
C35 C44 1.477(7) . ?
C36 C37 1.392(6) . ?
C36 C41 1.404(6) . ?
C37 C38 1.381(6) . ?
C37 C45 1.505(6) . ?
C38 C39 1.358(7) . ?
C39 C40 1.388(6) . ?
C39 C46 1.524(7) . ?
C40 C41 1.388(6) . ?
C41 C47 1.494(6) . ?

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
C9 Ni1 C20A 115.8(3) . . ?
C9 Ni1 C21A 115.4(3) . . ?
C20A Ni1 C21A 39.5(3) . . ?
C9 Ni1 C24B 126.0(5) . . ?
C9 Ni1 C24A 143.7(3) . . ?
C20A Ni1 C24A 40.5(3) . . ?
C21A Ni1 C24A 66.3(3) . . ?
C9 Ni1 C23A 176.4(3) . . ?
C20A Ni1 C23A 66.7(3) . . ?
C21A Ni1 C23A 64.7(3) . . ?
C24A Ni1 C23A 39.9(3) . . ?
C9 Ni1 C21B 128.5(4) . . ?
C24B Ni1 C21B 61.3(6) . . ?
C9 Ni1 C20B 109.6(4) . . ?
C24B Ni1 C20B 40.3(4) . . ?
C21B Ni1 C20B 37.4(4) . . ?
C9 Ni1 C22A 140.1(3) . . ?
C20A Ni1 C22A 65.7(3) . . ?
C21A Ni1 C22A 38.4(3) . . ?
C24A Ni1 C22A 65.4(3) . . ?
C23A Ni1 C22A 37.8(3) . . ?
C9 Ni1 C22B 162.3(5) . . ?
C24B Ni1 C22B 61.9(6) . . ?
C21B Ni1 C22B 37.2(4) . . ?
C20B Ni1 C22B 65.0(5) . . ?
C9 Ni1 C23B 159.7(6) . . ?
C24B Ni1 C23B 38.2(4) . . ?
C21B Ni1 C23B 61.4(6) . . ?
C20B Ni1 C23B 66.6(5) . . ?
C22B Ni1 C23B 36.1(4) . . ?
C9 Ni1 Ni2 47.22(12) . . ?
C20A Ni1 Ni2 156.5(3) . . ?
C21A Ni1 Ni2 153.6(2) . . ?
C24B Ni1 Ni2 146.7(4) . . ?
C24A Ni1 Ni2 140.1(2) . . ?
C23A Ni1 Ni2 131.3(2) . . ?
C21B Ni1 Ni2 151.9(5) . . ?
C20B Ni1 Ni2 156.8(4) . . ?
C22A Ni1 Ni2 137.6(3) . . ?
C22B Ni1 Ni2 136.8(4) . . ?
C23B Ni1 Ni2 134.4(4) . . ?
C9 Ni2 N3 93.97(15) . . ?
C9 Ni2 C25 163.89(16) . . ?
N3 Ni2 C25 97.99(14) . . ?
C9 Ni2 Ni1 46.09(11) . . ?
N3 Ni2 Ni1 140.02(9) . . ?
C25 Ni2 Ni1 121.50(10) . . ?
C25 N1 C30 125.3(3) . . ?
C25 N1 C1 113.1(3) . . ?
C30 N1 C1 119.9(3) . . ?
C9 N2 C3 122.6(3) . . ?
C9 N2 C18 121.0(3) . . ?
C3 N2 C18 116.3(3) . . ?
C2 N3 C19 113.1(3) . . ?
C2 N3 Ni2 125.3(2) . . ?
C19 N3 Ni2 113.0(2) . . ?
C25 N4 C36 124.4(3) . . ?
C25 N4 C26 114.1(3) . . ?
C36 N4 C26 121.4(3) . . ?
N1 C1 C26 103.9(3) . . ?
N3 C2 C14 123.5(3) . . ?
N3 C2 C10 119.9(3) . . ?
C14 C2 C10 116.5(3) . . ?
C4 C3 C8 122.0(4) . . ?
C4 C3 N2 119.7(4) . . ?
C8 C3 N2 118.3(4) . . ?
C3 C4 C5 118.0(4) . . ?
C3 C4 C15 121.3(4) . . ?
C5 C4 C15 120.7(4) . . ?
C6 C5 C4 121.9(5) . . ?
C7 C6 C5 119.0(4) . . ?
C7 C6 C16 119.7(6) . . ?
C5 C6 C16 121.3(6) . . ?
C6 C7 C8 122.2(5) . . ?
C3 C8 C7 116.9(5) . . ?
C3 C8 C17 121.6(4) . . ?
C7 C8 C17 121.6(5) . . ?
N2 C9 Ni1 139.3(3) . . ?
N2 C9 Ni2 134.0(3) . . ?
Ni1 C9 Ni2 86.68(16) . . ?
C11 C10 C2 121.0(4) . . ?
C11 C10 C27 117.7(3) . . ?
C2 C10 C27 121.2(3) . . ?
C12 C11 C10 121.6(4) . . ?
C13 C12 C11 117.8(4) . . ?
C13 C12 C28 121.6(4) . . ?
C11 C12 C28 120.5(4) . . ?
C12 C13 C14 122.8(4) . . ?
C13 C14 C2 120.3(3) . . ?
C13 C14 C29 117.7(4) . . ?
C2 C14 C29 122.0(3) . . ?
N2 C18 C19 111.1(3) . . ?
N3 C19 C18 115.8(3) . . ?
C21A C20A C24A 108.2(8) . . ?
C21A C20A Ni1 71.9(5) . . ?
C24A C20A Ni1 72.7(5) . . ?
C22A C21A C20A 109.2(8) . . ?
C22A C21A Ni1 73.1(5) . . ?
C20A C21A Ni1 68.6(5) . . ?
C23A C22A C21A 108.7(8) . . ?
C23A C22A Ni1 70.5(5) . . ?
C21A C22A Ni1 68.6(4) . . ?
C22A C23A C24A 108.9(8) . . ?
C22A C23A Ni1 71.7(5) . . ?
C24A C23A Ni1 69.9(5) . . ?
C20A C24A C23A 104.8(9) . . ?
C20A C24A Ni1 66.8(5) . . ?
C23A C24A Ni1 70.2(5) . . ?
C21B C20B C24B 99.3(13) . . ?
C21B C20B Ni1 71.0(9) . . ?
C24B C20B Ni1 68.7(8) . . ?
C22B C21B C20B 114.7(15) . . ?
C22B C21B Ni1 72.1(9) . . ?
C20B C21B Ni1 71.6(9) . . ?
C23B C22B C21B 108.8(15) . . ?
C23B C22B Ni1 73.5(9) . . ?
C21B C22B Ni1 70.6(8) . . ?
C22B C23B C24B 105.3(15) . . ?
C22B C23B Ni1 70.4(9) . . ?
C24B C23B Ni1 67.8(8) . . ?
C23B C24B C20B 111.7(16) . . ?
C23B C24B Ni1 74.0(9) . . ?
C20B C24B Ni1 71.0(8) . . ?
N1 C25 N4 106.7(3) . . ?
N1 C25 Ni2 134.1(3) . . ?
N4 C25 Ni2 119.1(3) . . ?
N4 C26 C1 101.3(3) . . ?
C35 C30 C31 121.4(4) . . ?
C35 C30 N1 118.9(4) . . ?
C31 C30 N1 119.5(4) . . ?
C32 C31 C30 119.0(5) . . ?
C32 C31 C42 118.9(5) . . ?
C30 C31 C42 122.0(4) . . ?
C31 C32 C33 122.1(5) . . ?
C32 C33 C34 117.5(5) . . ?
C32 C33 C43 121.3(7) . . ?
C34 C33 C43 121.1(7) . . ?
C33 C34 C35 123.0(5) . . ?
C30 C35 C34 116.8(5) . . ?
C30 C35 C44 122.5(5) . . ?
C34 C35 C44 120.6(5) . . ?
C37 C36 C41 121.5(4) . . ?
C37 C36 N4 120.5(4) . . ?
C41 C36 N4 118.0(4) . . ?
C38 C37 C36 117.7(4) . . ?
C38 C37 C45 122.0(4) . . ?
C36 C37 C45 120.2(4) . . ?
C39 C38 C37 123.2(4) . . ?
C38 C39 C40 117.9(4) . . ?
C38 C39 C46 121.9(5) . . ?
C40 C39 C46 120.2(5) . . ?
C41 C40 C39 122.5(4) . . ?
C40 C41 C36 117.2(4) . . ?
C40 C41 C47 121.7(4) . . ?
C36 C41 C47 121.1(4) . . ?


# start Validation Reply Form
_vrf_PLAT602_SR_Ni_dimer_0m_a    
;
PROBLEM: Solvent Accessible VOID(S) in the Unit-Cell ....          ! Check 
RESPONSE: No considerable residual electron density could be detected
in these voids. Any solvent that may have been present initially has
obviously evaporated without causing the lattice to collapse.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_SR2675
_database_code_depnum_ccdc_archive 'CCDC 2493262'
loop_
_audit_author_name
_audit_author_address
'Uwe Monkowius'
;Johannes Kepler University Linz, Linz School of Education
Austria
;
_audit_update_record             
;
2025-10-04 deposited with the CCDC.	2026-01-08 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C37 H53 Cl N2 Ni'
_chemical_formula_iupac          ?
_chemical_formula_weight         619.97
_chemical_absolute_configuration ?

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'C 1 c 1'
_space_group_name_Hall           'C -2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   12.0486(4)
_cell_length_b                   31.6028(10)
_cell_length_c                   10.6772(3)
_cell_angle_alpha                90
_cell_angle_beta                 92.9820(10)
_cell_angle_gamma                90
_cell_volume                     4060.0(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9842
_cell_measurement_theta_min      2.5678
_cell_measurement_theta_max      21.9374
_cell_measurement_temperature    296.(2)

_exptl_crystal_description       plate
_exptl_crystal_colour            'intense red'
_exptl_crystal_size_max          0.283
_exptl_crystal_size_mid          0.205
_exptl_crystal_size_min          0.079
_exptl_crystal_density_diffrn    1.014
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1336

_exptl_absorpt_coefficient_mu    0.566
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015).
"Comparison of silver and molybdenum microfocus X-ray sources for
single-crystal structure determination"
J. Appl. Cryst. 48, 3-10.
doi:10.1107/S1600576714022985
;
_exptl_absorpt_correction_T_min  0.91
_exptl_absorpt_correction_T_max  0.96

_exptl_special_details           
;
;

_diffrn_ambient_temperature      296.(2)

_diffrn_source                   ?
_diffrn_source_type              ?
_diffrn_source_power             1.00
_diffrn_source_current           20.0
_diffrn_source_voltage           50

_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoKa
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  ?

_diffrn_measurement_device       ?
_diffrn_measurement_device_type  'Bruker D8 Quest Eco'
_diffrn_measurement_method       'φ and ω scans'

_diffrn_detector_area_resol_mean 7.3910

_diffrn_reflns_number            89288
_diffrn_reflns_av_R_equivalents  0.0675
_diffrn_reflns_av_unetI/netI     0.0586
_diffrn_reflns_theta_min         2.57
_diffrn_reflns_theta_max         25.04
_diffrn_reflns_theta_full        25.04
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12

_refine_special_details          'Refined as a 2-component inversion twin.,Twin'

_reflns_number_total             7161
_reflns_number_gt                4999
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.993
_reflns_Friedel_fraction_max     0.995
_reflns_Friedel_fraction_full    0.995

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0825
_refine_ls_R_factor_gt           0.0528
_refine_ls_wR_factor_gt          0.1373
_refine_ls_wR_factor_ref         0.1479
_refine_ls_goodness_of_fit_ref   0.989
_refine_ls_restrained_S_all      0.989
_refine_ls_number_reflns         7161
_refine_ls_number_parameters     366
_refine_ls_number_restraints     2
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0991P)²] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.385
_refine_diff_density_min         -0.329
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
;

Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.07(3)

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'
Ni Ni 0.3393 1.1124 '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'

_computing_data_collection       'Bruker Instrument Service vV6.2.15'
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_structure_solution    'XT, VERSION 2018/2'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 1328)'
_computing_publication_material  ?

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni Ni1 0.39469(7) 0.63487(2) 0.62158(7) 0.0484(3) Uani d . . . 1 . .
Cl Cl1 0.47626(16) 0.66011(7) 0.79547(16) 0.0756(6) Uani d . . . 1 . .
N N1 0.5020(4) 0.70037(15) 0.4776(4) 0.0425(12) Uani d . . . 1 . .
N N2 0.6107(5) 0.64609(16) 0.5176(5) 0.0436(13) Uani d . . . 1 . .
C C7 0.6457(6) 0.6025(2) 0.5265(7) 0.0523(17) Uani d . . . 1 . .
C C2 0.6256(7) 0.5766(2) 0.4174(8) 0.069(2) Uani d . . . 1 . .
C C3 0.6632(10) 0.5347(3) 0.4275(11) 0.101(3) Uani d . . . 1 . .
H H3 0.648982 0.516194 0.360879 0.121000 Uiso calc U . R 1 . .
C C4 0.7218(9) 0.5200(3) 0.5361(12) 0.096(3) Uani d . . . 1 . .
H H4 0.747497 0.492294 0.539247 0.115000 Uiso calc U . R 1 . .
C C5 0.7415(8) 0.5458(3) 0.6364(11) 0.090(3) Uani d . . . 1 . .
H H5 0.778968 0.535325 0.708184 0.109000 Uiso calc U . R 1 . .
C C6 0.7056(6) 0.5885(2) 0.6330(7) 0.0591(19) Uani d . . . 1 . .
C C1 0.5023(5) 0.66003(19) 0.5222(5) 0.0410(15) Uani d . . . 1 . .
C C8 0.6129(5) 0.7149(2) 0.4439(7) 0.0546(17) Uani d . . . 1 . .
H H8A 0.632795 0.741395 0.485121 0.066000 Uiso calc U . R 1 . .
H H8B 0.616389 0.718406 0.353927 0.066000 Uiso calc U . R 1 . .
C C9 0.6866(5) 0.6795(2) 0.4911(7) 0.0545(17) Uani d . . . 1 . .
H H9A 0.736975 0.670889 0.427922 0.065000 Uiso calc U . R 1 . .
H H9B 0.729750 0.687925 0.566280 0.065000 Uiso calc U . R 1 . .
C C10 0.5729(8) 0.5927(3) 0.2963(8) 0.087(3) Uani d . . . 1 . .
H H10 0.515343 0.613249 0.315612 0.104000 Uiso calc U . R 1 . .
C C11 0.5225(11) 0.5602(4) 0.2165(11) 0.126(4) Uani d . . . 1 . .
H H11A 0.473319 0.573008 0.153924 0.190000 Uiso calc U . R 1 . .
H H11B 0.481343 0.541049 0.266323 0.190000 Uiso calc U . R 1 . .
H H11C 0.579580 0.544826 0.176294 0.190000 Uiso calc U . R 1 . .
C C12 0.7357(7) 0.6166(3) 0.7403(7) 0.076(2) Uani d . . . 1 . .
H H12 0.690493 0.642284 0.730913 0.092000 Uiso calc U . R 1 . .
C C13 0.8596(10) 0.6298(4) 0.7398(11) 0.1078(17) Uani d . . . 1 . .
H H13A 0.875253 0.650343 0.804495 0.162000 Uiso calc U . R 1 . .
H H13B 0.874351 0.641850 0.659789 0.162000 Uiso calc U . R 1 . .
H H13C 0.905782 0.605384 0.754655 0.162000 Uiso calc U . R 1 . .
C C14 0.2785(6) 0.6032(3) 0.5108(7) 0.070(2) Uani d . . . 1 . .
C C15 0.2133(6) 0.6335(2) 0.5765(8) 0.063(2) Uani d . . . 1 . .
C C16 0.2320(7) 0.6244(3) 0.7023(8) 0.064(2) Uani d . . . 1 . .
C C17 0.3024(7) 0.5866(3) 0.7152(8) 0.069(2) Uani d . . . 1 . .
C C18 0.3241(7) 0.5731(3) 0.5998(10) 0.080(2) Uani d . . . 1 . .
C C19 0.2702(11) 0.5996(5) 0.3679(9) 0.138(5) Uani d . . . 1 . .
H H19A 0.276287 0.570442 0.344182 0.207000 Uiso calc U . R 1 . .
H H19B 0.329255 0.615519 0.333381 0.207000 Uiso calc U . R 1 . .
H H19C 0.199942 0.610623 0.336374 0.207000 Uiso calc U . R 1 . .
C C20 0.4064(5) 0.7258(2) 0.4476(6) 0.0464(15) Uani d . . . 1 . .
C C21 0.3688(6) 0.7535(2) 0.5376(6) 0.0541(18) Uani d . . . 1 . .
C C22 0.2765(6) 0.7781(2) 0.5072(8) 0.070(2) Uani d . . . 1 . .
H H22 0.251905 0.797284 0.565795 0.085000 Uiso calc U . R 1 . .
C C23 0.2207(7) 0.7750(3) 0.3927(8) 0.074(2) Uani d . . . 1 . .
H H23 0.155834 0.790339 0.375883 0.089000 Uiso calc U . R 1 . .
C C24 0.2609(7) 0.7491(3) 0.3034(7) 0.072(2) Uani d . . . 1 . .
H H24 0.224245 0.747822 0.224666 0.086000 Uiso calc U . R 1 . .
C C25 0.3550(6) 0.7247(2) 0.3274(6) 0.0580(18) Uani d . . . 1 . .
C C26 0.6574(15) 0.6146(5) 0.2187(11) 0.150(6) Uani d . . . 1 . .
H H26A 0.622389 0.623525 0.140279 0.226000 Uiso calc U . R 1 . .
H H26B 0.716887 0.595430 0.203288 0.226000 Uiso calc U . R 1 . .
H H26C 0.686591 0.638905 0.263424 0.226000 Uiso calc U . R 1 . .
C C27 0.7124(10) 0.5965(4) 0.8671(10) 0.1078(17) Uani d . . . 1 . .
H H27A 0.747439 0.612995 0.933517 0.162000 Uiso calc U . R 1 . .
H H27B 0.741513 0.568217 0.870339 0.162000 Uiso calc U . R 1 . .
H H27C 0.633658 0.595706 0.876856 0.162000 Uiso calc U . R 1 . .
C C28 0.1423(7) 0.6672(3) 0.5186(11) 0.099(3) Uani d . . . 1 . .
H H28A 0.074759 0.654931 0.483325 0.148000 Uiso calc U . R 1 . .
H H28B 0.181096 0.680904 0.453681 0.148000 Uiso calc U . R 1 . .
H H28C 0.124891 0.687549 0.581373 0.148000 Uiso calc U . R 1 . .
C C29 0.1830(9) 0.6484(4) 0.8063(10) 0.107(3) Uani d . . . 1 . .
H H29A 0.148986 0.628922 0.861805 0.160000 Uiso calc U . R 1 . .
H H29B 0.127879 0.667701 0.772148 0.160000 Uiso calc U . R 1 . .
H H29C 0.240415 0.663883 0.851878 0.160000 Uiso calc U . R 1 . .
C C30 0.3376(11) 0.5657(5) 0.8338(12) 0.141(5) Uani d . . . 1 . .
H H30A 0.274589 0.562359 0.884417 0.211000 Uiso calc U . R 1 . .
H H30B 0.392768 0.582753 0.878044 0.211000 Uiso calc U . R 1 . .
H H30C 0.368344 0.538462 0.816492 0.211000 Uiso calc U . R 1 . .
C C31 0.3854(11) 0.5319(3) 0.5709(12) 0.126(5) Uani d . . . 1 . .
H H31A 0.381671 0.512832 0.640695 0.189000 Uiso calc U . R 1 . .
H H31B 0.461732 0.538036 0.556780 0.189000 Uiso calc U . R 1 . .
H H31C 0.351046 0.518937 0.497335 0.189000 Uiso calc U . R 1 . .
C C32 0.4349(7) 0.7613(3) 0.6617(7) 0.071(2) Uani d . . . 1 . .
H H32 0.490520 0.738840 0.673148 0.085000 Uiso calc U . R 1 . .
C C33 0.3596(9) 0.7603(4) 0.7743(10) 0.1078(17) Uani d . . . 1 . .
H H33A 0.394904 0.775382 0.843438 0.162000 Uiso calc U . R 1 . .
H H33B 0.347487 0.731439 0.798399 0.162000 Uiso calc U . R 1 . .
H H33C 0.289592 0.773321 0.751024 0.162000 Uiso calc U . R 1 . .
C C34 0.4097(8) 0.7018(3) 0.2193(7) 0.078(2) Uani d . . . 1 . .
H H34 0.461577 0.680418 0.254250 0.094000 Uiso calc U . R 1 . .
C C35 0.3187(10) 0.6792(4) 0.1301(9) 0.116(4) Uani d . . . 1 . .
H H35A 0.353233 0.657623 0.082315 0.173000 Uiso calc U . R 1 . .
H H35B 0.284283 0.699691 0.074217 0.173000 Uiso calc U . R 1 . .
H H35C 0.263297 0.666632 0.179867 0.173000 Uiso calc U . R 1 . .
C C36 0.4978(10) 0.8046(4) 0.6493(10) 0.1078(17) Uani d . . . 1 . .
H H36A 0.545120 0.809237 0.723079 0.162000 Uiso calc U . R 1 . .
H H36B 0.444641 0.827139 0.640186 0.162000 Uiso calc U . R 1 . .
H H36C 0.541899 0.803730 0.577019 0.162000 Uiso calc U . R 1 . .
C C37 0.4745(8) 0.7338(4) 0.1399(8) 0.102(3) Uani d . . . 1 . .
H H37A 0.520326 0.718701 0.084213 0.153000 Uiso calc U . R 1 . .
H H37B 0.520481 0.751355 0.194748 0.153000 Uiso calc U . R 1 . .
H H37C 0.422744 0.751255 0.091922 0.153000 Uiso calc U . R 1 . .


_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ni1 C1 . 1.893(6) ?
Ni1 C14 . 2.046(7) ?
Ni1 C18 . 2.138(8) ?
Ni1 C17 . 2.163(8) ?
Ni1 Cl1 . 2.2044(19) ?
Ni1 C16 . 2.207(8) ?
Ni1 C15 . 2.214(8) ?
N1 C1 . 1.361(8) ?
N1 C20 . 1.427(8) ?
N1 C8 . 1.475(8) ?
N2 C1 . 1.382(8) ?
N2 C9 . 1.436(9) ?
N2 C7 . 1.444(8) ?
C7 C6 . 1.387(10) ?
C7 C2 . 1.433(11) ?
C2 C3 . 1.402(13) ?
C2 C10 . 1.500(13) ?
C3 C4 . 1.404(14) ?
C4 C5 . 1.356(15) ?
C5 C6 . 1.416(11) ?
C6 C12 . 1.480(12) ?
C8 C9 . 1.498(10) ?
C10 C11 . 1.448(13) ?
C10 C26 . 1.514(17) ?
C12 C27 . 1.535(14) ?
C12 C13 . 1.550(15) ?
C14 C18 . 1.435(12) ?
C14 C15 . 1.443(11) ?
C14 C19 . 1.528(13) ?
C15 C16 . 1.382(12) ?
C15 C28 . 1.480(12) ?
C16 C17 . 1.468(13) ?
C16 C29 . 1.490(14) ?
C17 C18 . 1.343(13) ?
C17 C30 . 1.471(13) ?
C18 C31 . 1.537(13) ?
C20 C21 . 1.392(10) ?
C20 C25 . 1.396(9) ?
C21 C22 . 1.383(10) ?
C21 C32 . 1.530(10) ?
C22 C23 . 1.368(12) ?
C23 C24 . 1.364(12) ?
C24 C25 . 1.385(11) ?
C25 C34 . 1.540(11) ?
C32 C33 . 1.544(13) ?
C32 C36 . 1.571(15) ?
C34 C37 . 1.557(14) ?
C34 C35 . 1.584(13) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C1 Ni1 C14 . . 110.4(3) ?
C1 Ni1 C18 . . 127.1(3) ?
C14 Ni1 C18 . . 40.0(3) ?
C1 Ni1 C17 . . 159.9(3) ?
C14 Ni1 C17 . . 64.5(3) ?
C18 Ni1 C17 . . 36.4(3) ?
C1 Ni1 Cl1 . . 91.83(17) ?
C14 Ni1 Cl1 . . 157.7(2) ?
C18 Ni1 Cl1 . . 125.4(3) ?
C17 Ni1 Cl1 . . 94.8(3) ?
C1 Ni1 C16 . . 158.4(3) ?
C14 Ni1 C16 . . 63.8(3) ?
C18 Ni1 C16 . . 63.2(3) ?
C17 Ni1 C16 . . 39.2(3) ?
Cl1 Ni1 C16 . . 95.2(2) ?
C1 Ni1 C15 . . 125.7(3) ?
C14 Ni1 C15 . . 39.3(3) ?
C18 Ni1 C15 . . 64.9(3) ?
C17 Ni1 C15 . . 64.0(3) ?
Cl1 Ni1 C15 . . 125.6(2) ?
C16 Ni1 C15 . . 36.4(3) ?
C1 N1 C20 . . 126.4(5) ?
C1 N1 C8 . . 113.0(5) ?
C20 N1 C8 . . 120.0(5) ?
C1 N2 C9 . . 112.7(5) ?
C1 N2 C7 . . 125.2(5) ?
C9 N2 C7 . . 122.0(5) ?
C6 C7 C2 . . 122.9(6) ?
C6 C7 N2 . . 119.7(6) ?
C2 C7 N2 . . 117.0(6) ?
C3 C2 C7 . . 115.8(8) ?
C3 C2 C10 . . 120.5(8) ?
C7 C2 C10 . . 123.6(7) ?
C2 C3 C4 . . 121.5(9) ?
C5 C4 C3 . . 120.9(8) ?
C4 C5 C6 . . 120.7(10) ?
C7 C6 C5 . . 118.0(8) ?
C7 C6 C12 . . 122.6(6) ?
C5 C6 C12 . . 119.3(8) ?
N1 C1 N2 . . 105.8(5) ?
N1 C1 Ni1 . . 126.9(4) ?
N2 C1 Ni1 . . 124.2(4) ?
N1 C8 C9 . . 102.4(5) ?
N2 C9 C8 . . 104.1(5) ?
C11 C10 C2 . . 114.3(9) ?
C11 C10 C26 . . 106.1(9) ?
C2 C10 C26 . . 111.1(9) ?
C6 C12 C27 . . 112.7(8) ?
C6 C12 C13 . . 110.9(8) ?
C27 C12 C13 . . 109.6(8) ?
C18 C14 C15 . . 108.6(7) ?
C18 C14 C19 . . 127.9(10) ?
C15 C14 C19 . . 121.7(9) ?
C18 C14 Ni1 . . 73.4(5) ?
C15 C14 Ni1 . . 76.6(4) ?
C19 C14 Ni1 . . 128.4(7) ?
C16 C15 C14 . . 105.6(7) ?
C16 C15 C28 . . 128.1(9) ?
C14 C15 C28 . . 126.3(8) ?
C16 C15 Ni1 . . 71.5(5) ?
C14 C15 Ni1 . . 64.0(4) ?
C28 C15 Ni1 . . 128.3(5) ?
C15 C16 C17 . . 108.9(8) ?
C15 C16 C29 . . 124.6(9) ?
C17 C16 C29 . . 126.4(9) ?
C15 C16 Ni1 . . 72.1(4) ?
C17 C16 Ni1 . . 68.8(4) ?
C29 C16 Ni1 . . 127.6(6) ?
C18 C17 C16 . . 108.2(7) ?
C18 C17 C30 . . 125.9(10) ?
C16 C17 C30 . . 125.8(10) ?
C18 C17 Ni1 . . 70.8(5) ?
C16 C17 Ni1 . . 72.0(4) ?
C30 C17 Ni1 . . 125.6(7) ?
C17 C18 C14 . . 108.1(7) ?
C17 C18 C31 . . 124.9(9) ?
C14 C18 C31 . . 127.0(9) ?
C17 C18 Ni1 . . 72.8(5) ?
C14 C18 Ni1 . . 66.6(4) ?
C31 C18 Ni1 . . 127.1(7) ?
C21 C20 C25 . . 120.4(6) ?
C21 C20 N1 . . 119.1(6) ?
C25 C20 N1 . . 120.4(6) ?
C22 C21 C20 . . 118.6(7) ?
C22 C21 C32 . . 119.2(7) ?
C20 C21 C32 . . 121.7(6) ?
C23 C22 C21 . . 121.3(7) ?
C24 C23 C22 . . 119.5(7) ?
C23 C24 C25 . . 121.5(7) ?
C24 C25 C20 . . 118.4(7) ?
C24 C25 C34 . . 120.1(6) ?
C20 C25 C34 . . 121.0(6) ?
C21 C32 C33 . . 111.7(7) ?
C21 C32 C36 . . 107.4(7) ?
C33 C32 C36 . . 112.9(8) ?
C25 C34 C37 . . 110.4(8) ?
C25 C34 C35 . . 110.6(8) ?
C37 C34 C35 . . 108.5(7) ?


# start Validation Reply Form
_vrf_PLAT602_SR2675              
;
PROBLEM: Solvent Accessible VOID(S) in the Unit Cell ....          ! Check 
RESPONSE: No residual electron density can be dedetected which could be
assigned to solvent molecules. The positions and quantity of residual 
electron densities also do not indicate a well-ordered solvent molecule,
but rather, if anything, a very dynamic situation. It appears as if any 
solvent present evaporates without disintegrating the crystal lattice. 
The crystals are stable under atmospheric conditions for several days. 
;
_vrf_PLAT230_SR2675              
;
PROBLEM: Hirshfeld Test Diff for    C12      --C27      .        7.7 s.u.  
RESPONSE: This comes from some disorder and vibrational flexibility of
the iso-Propyl group. No reasonable disorder model could be applied
to fix this issue.
;
# end Validation Reply Form

_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: toluene'
####################################################################### 
# 
# 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_SH140_1
_database_code_depnum_ccdc_archive 'CCDC 2493263'
loop_
_audit_author_name
_audit_author_address
'Uwe Monkowius'
;Johannes Kepler University Linz, Linz School of Education
Austria
;
_audit_update_record             
;
2025-10-04 deposited with the CCDC.	2026-01-08 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C72 H68 Cl2 N4 Ni2'
_chemical_formula_iupac          ?
_chemical_formula_weight         1177.62

_chemical_melting_point          ?

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.3520(7)
_cell_length_b                   16.5221(11)
_cell_length_c                   20.3395(14)
_cell_angle_alpha                85.126(2)
_cell_angle_beta                 78.915(2)
_cell_angle_gamma                76.110(2)
_cell_volume                     3631.2(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9535
_cell_measurement_theta_min      2.4498
_cell_measurement_theta_max      24.5212
_cell_measurement_temperature    296.(2)

_exptl_crystal_description       prism
_exptl_crystal_colour            'dark red'
_exptl_crystal_size_max          0.665
_exptl_crystal_size_mid          0.511
_exptl_crystal_size_min          0.268
_exptl_crystal_density_diffrn    1.077
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1236

_exptl_absorpt_coefficient_mu    0.630
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015).
"Comparison of silver and molybdenum microfocus X-ray sources for
single-crystal structure determination"
J. Appl. Cryst. 48, 3-10.
doi:10.1107/S1600576714022985
;
_exptl_absorpt_correction_T_min  0.68
_exptl_absorpt_correction_T_max  0.85

_exptl_special_details           
;
;

_diffrn_ambient_temperature      296.(2)

_diffrn_source                   ?
_diffrn_source_type              ?
_diffrn_source_power             ?
_diffrn_source_current           ?
_diffrn_source_voltage           ?

_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoKa
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  ?

_diffrn_measurement_device       ?
_diffrn_measurement_device_type  'Bruker Quest D8 Eco'
_diffrn_measurement_method       ?

_diffrn_detector_area_resol_mean ?

_diffrn_reflns_number            142515
_diffrn_reflns_av_R_equivalents  0.0688
_diffrn_reflns_av_unetI/netI     0.0565
_diffrn_reflns_theta_min         2.36
_diffrn_reflns_theta_max         25.14
_diffrn_reflns_theta_full        25.14
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24

_refine_special_details          SQUEEZE

_reflns_number_total             12916
_reflns_number_gt                8491
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.1082
_refine_ls_R_factor_gt           0.0668
_refine_ls_wR_factor_gt          0.1570
_refine_ls_wR_factor_ref         0.1741
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.032
_refine_ls_number_reflns         12916
_refine_ls_number_parameters     733
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0759P)²+3.7658P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.499
_refine_diff_density_min         -0.274
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 994)'
_computing_publication_material  ?

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni Ni1 0.24565(5) 0.19887(3) 0.07908(3) 0.04988(17) Uani d . . . 1 . .
Ni Ni2 0.59755(5) 0.29750(3) 0.40807(3) 0.05224(18) Uani d . . . 1 . .
Cl Cl1 0.07029(11) 0.27629(9) 0.06083(8) 0.0865(4) Uani d . . . 1 . .
Cl Cl2 0.46127(13) 0.22204(10) 0.42884(8) 0.0979(5) Uani d . . . 1 . .
N N1 0.3278(3) 0.34602(19) 0.09790(15) 0.0416(7) Uani d . . . 1 . .
N N2 0.3853(3) 0.30432(18) -0.00411(15) 0.0422(8) Uani d . . . 1 . .
N N4 0.7954(3) 0.1511(2) 0.39148(16) 0.0468(8) Uani d . . . 1 . .
N N3 0.7521(3) 0.1938(2) 0.49304(16) 0.0464(8) Uani d . . . 1 . .
C C2 0.3870(4) 0.4128(2) 0.06361(18) 0.0435(9) Uani d . . . 1 . .
H H2 0.328737 0.467288 0.06649 0.052 Uiso calc U . R 1 . .
C C3 0.4244(4) 0.3843(2) -0.00926(18) 0.0432(9) Uani d . . . 1 . .
H H3 0.381702 0.424782 -0.039918 0.052 Uiso calc U . R 1 . .
C C1 0.3283(3) 0.2863(2) 0.05727(19) 0.0408(9) Uani d . . . 1 . .
C C38 0.8440(4) 0.1143(2) 0.49947(19) 0.0475(10) Uani d . . . 1 . .
H H38 0.808671 0.074199 0.530683 0.057 Uiso calc U . R 1 . .
C C23 0.2785(3) 0.3474(2) 0.16885(19) 0.0430(9) Uani d . . . 1 . .
C C12 0.5632(4) 0.3750(2) -0.0263(2) 0.0439(9) Uani d . . . 1 . .
C C13 0.6035(4) 0.3923(2) 0.0313(2) 0.0467(10) Uani d . . . 1 . .
C C50 0.7962(4) 0.1486(2) 0.3208(2) 0.0466(10) Uani d . . . 1 . .
C C4 0.5058(4) 0.4166(2) 0.0848(2) 0.0478(10) Uani d . . . 1 . .
C C24 0.1648(4) 0.4002(3) 0.1912(2) 0.0519(10) Uani d . . . 1 . .
C C8 0.7275(4) 0.3893(3) 0.0330(2) 0.0545(11) Uani d . . . 1 . .
C C48 0.8770(4) 0.0842(2) 0.4264(2) 0.0482(10) Uani d . . . 1 . .
H H48 0.858489 0.029703 0.423979 0.058 Uiso calc U . R 1 . .
C C14 0.4088(4) 0.2523(2) -0.06044(19) 0.0443(10) Uani d . . . 1 . .
C C37 0.7258(4) 0.2111(2) 0.43116(19) 0.0446(10) Uani d . . . 1 . .
C C15 0.5121(4) 0.1856(2) -0.0685(2) 0.0526(11) Uani d . . . 1 . .
C C59 0.6975(4) 0.2429(3) 0.5510(2) 0.0526(11) Uani d . . . 1 . .
C C17 0.4488(6) 0.1489(3) -0.1668(2) 0.0714(14) Uani d . . . 1 . .
C C51 0.7341(4) 0.0962(3) 0.2990(2) 0.0553(11) Uani d . . . 1 . .
C C55 0.8638(4) 0.1961(3) 0.2753(2) 0.0555(11) Uani d . . . 1 . .
C C49 1.0555(4) 0.1053(2) 0.4596(2) 0.0542(11) Uani d . . . 1 . .
C C9 0.8127(4) 0.3648(3) -0.0255(3) 0.0687(13) Uani d . . . 1 . .
H H9 0.896328 0.359257 -0.026095 0.082 Uiso calc U . R 1 . .
C C28 0.3478(4) 0.2988(3) 0.2137(2) 0.0514(10) Uani d . . . 1 . .
C C47 1.0131(4) 0.0803(3) 0.4059(2) 0.0584(12) Uani d . . . 1 . .
C C39 0.9635(4) 0.1241(3) 0.5158(2) 0.0558(11) Uani d . . . 1 . .
C C60 0.6016(4) 0.2194(3) 0.5966(2) 0.0576(12) Uani d . . . 1 . .
C C52 0.7379(4) 0.0959(3) 0.2297(3) 0.0687(14) Uani d . . . 1 . .
H H52 0.696599 0.061407 0.213826 0.082 Uiso calc U . R 1 . .
C C19 0.3284(4) 0.2701(3) -0.1064(2) 0.0555(11) Uani d . . . 1 . .
C C16 0.5287(5) 0.1347(3) -0.1218(2) 0.0676(13) Uani d . . . 1 . .
H H16 0.596149 0.089455 -0.127391 0.081 Uiso calc U . R 1 . .
C C25 0.1181(4) 0.4033(3) 0.2600(2) 0.0643(12) Uani d . . . 1 . .
C C7 0.7511(5) 0.4105(3) 0.0940(3) 0.0684(14) Uani d . . . 1 . .
H H7 0.831769 0.406621 0.099351 0.082 Uiso calc U . R 1 . .
C C53 0.8002(5) 0.1444(4) 0.1841(2) 0.0694(14) Uani d . . . 1 . .
C C20 0.6037(4) 0.1659(3) -0.0218(2) 0.0626(12) Uani d . . . 1 . .
H H20A 0.678203 0.181952 -0.043156 0.094 Uiso calc U . R 1 . .
H H20B 0.62163 0.107099 -0.010684 0.094 Uiso calc U . R 1 . .
H H20C 0.569805 0.196087 0.018448 0.094 Uiso calc U . R 1 . .
C C5 0.5323(5) 0.4400(3) 0.1421(2) 0.0634(12) Uani d . . . 1 . .
H H5 0.470054 0.457729 0.178378 0.076 Uiso calc U . R 1 . .
C C11 0.6482(4) 0.3548(3) -0.0836(2) 0.0606(12) Uani d . . . 1 . .
H H11 0.624254 0.344901 -0.122848 0.073 Uiso calc U . R 1 . .
C C64 0.7456(5) 0.3092(3) 0.5616(2) 0.0608(12) Uani d . . . 1 . .
C C10 0.7744(5) 0.3494(3) -0.0811(3) 0.0710(14) Uani d . . . 1 . .
H H10 0.832967 0.334504 -0.119385 0.085 Uiso calc U . R 1 . .
C C27 0.2979(5) 0.3011(3) 0.2821(2) 0.0633(12) Uani d . . . 1 . .
C C54 0.8628(4) 0.1932(3) 0.2073(2) 0.0706(14) Uani d . . . 1 . .
H H54 0.906186 0.225616 0.176881 0.085 Uiso calc U . R 1 . .
C C43 1.1790(5) 0.1088(3) 0.4574(3) 0.0694(13) Uani d . . . 1 . .
C C26 0.1855(5) 0.3526(4) 0.3053(2) 0.0704(14) Uani d . . . 1 . .
C C29 0.0893(4) 0.4531(3) 0.1432(2) 0.0715(14) Uani d . . . 1 . .
H H29A 0.120682 0.501969 0.129104 0.107 Uiso calc U . R 1 . .
H H29B 0.004927 0.46933 0.165149 0.107 Uiso calc U . R 1 . .
H H29C 0.09425 0.421576 0.104837 0.107 Uiso calc U . R 1 . .
C C6 0.6565(5) 0.4366(3) 0.1448(3) 0.0720(14) Uani d . . . 1 . .
H H6 0.674499 0.453103 0.183615 0.086 Uiso calc U . R 1 . .
C C18 0.3518(5) 0.2168(3) -0.1599(2) 0.0697(14) Uani d . . . 1 . .
H H18 0.299944 0.227993 -0.191379 0.084 Uiso calc U . R 1 . .
C C61 0.5548(5) 0.2656(3) 0.6525(2) 0.0802(16) Uani d . . . 1 . .
H H61 0.490598 0.250954 0.68326 0.096 Uiso calc U . R 1 . .
C C44 1.2592(5) 0.0862(4) 0.3979(4) 0.0873(17) Uani d . . . 1 . .
H H44 1.341006 0.089761 0.393176 0.105 Uiso calc U . R 1 . .
C C70 0.6343(7) 0.3815(3) 0.3248(3) 0.0898(18) Uani d . . . 1 . .
H H70 0.678618 0.36674 0.282433 0.108 Uiso calc U . R 1 . .
C C67 0.5503(5) 0.1464(3) 0.5846(2) 0.0767(15) Uani d . . . 1 . .
H H67A 0.598839 0.095646 0.601239 0.115 Uiso calc U . R 1 . .
H H67B 0.553278 0.143043 0.537402 0.115 Uiso calc U . R 1 . .
H H67C 0.466468 0.154112 0.607553 0.115 Uiso calc U . R 1 . .
C C32 0.3811(5) 0.1000(3) 0.1013(4) 0.0859(17) Uani d . . . 1 . .
H H32 0.459272 0.109725 0.098597 0.103 Uiso calc U . R 1 . .
C C62 0.5974(7) 0.3319(4) 0.6655(3) 0.0918(19) Uani d . . . 1 . .
C C42 1.2046(6) 0.1337(3) 0.5169(4) 0.0829(16) Uani d . . . 1 . .
H H42 1.283891 0.138839 0.518287 0.099 Uiso calc U . R 1 . .
C C58 0.9408(5) 0.2495(3) 0.2960(3) 0.0759(14) Uani d . . . 1 . .
H H58A 0.911781 0.306532 0.281713 0.114 Uiso calc U . R 1 . .
H H58B 1.025508 0.230148 0.275585 0.114 Uiso calc U . R 1 . .
H H58C 0.933788 0.245721 0.343916 0.114 Uiso calc U . R 1 . .
C C63 0.6932(6) 0.3539(3) 0.6195(3) 0.0835(16) Uani d . . . 1 . .
H H63 0.723048 0.399178 0.627416 0.1 Uiso calc U . R 1 . .
C C22 0.2201(4) 0.3444(3) -0.0999(2) 0.0727(14) Uani d . . . 1 . .
H H22A 0.247895 0.393864 -0.116935 0.109 Uiso calc U . R 1 . .
H H22B 0.182574 0.350521 -0.053497 0.109 Uiso calc U . R 1 . .
H H22C 0.160783 0.336097 -0.124984 0.109 Uiso calc U . R 1 . .
C C40 0.9941(5) 0.1454(3) 0.5729(3) 0.0758(14) Uani d . . . 1 . .
H H40 0.935336 0.156458 0.611721 0.091 Uiso calc U . R 1 . .
C C69 0.5095(7) 0.3955(3) 0.3441(4) 0.096(2) Uani d . . . 1 . .
H H69 0.45415 0.389037 0.317741 0.115 Uiso calc U . R 1 . .
C C35 0.1847(6) 0.0978(3) 0.1408(4) 0.0919(19) Uani d . . . 1 . .
H H35 0.108071 0.103065 0.168476 0.11 Uiso calc U . R 1 . .
C C31 0.4738(4) 0.2449(3) 0.1928(3) 0.0744(14) Uani d . . . 1 . .
H H31A 0.496277 0.248119 0.144829 0.112 Uiso calc U . R 1 . .
H H31B 0.473799 0.18813 0.207578 0.112 Uiso calc U . R 1 . .
H H31C 0.53224 0.263775 0.212538 0.112 Uiso calc U . R 1 . .
C C41 1.1165(6) 0.1500(3) 0.5712(3) 0.0899(18) Uani d . . . 1 . .
H H41 1.137373 0.165145 0.609722 0.108 Uiso calc U . R 1 . .
C C36 0.2888(6) 0.1092(3) 0.1588(3) 0.0925(18) Uani d . . . 1 . .
H H36 0.297273 0.120967 0.201339 0.111 Uiso calc U . R 1 . .
C C56 0.6623(5) 0.0440(3) 0.3469(3) 0.0817(16) Uani d . . . 1 . .
H H56A 0.716779 -0.007293 0.358055 0.123 Uiso calc U . R 1 . .
H H56B 0.599389 0.031923 0.326314 0.123 Uiso calc U . R 1 . .
H H56C 0.624754 0.073831 0.386892 0.123 Uiso calc U . R 1 . .
C C72 0.5846(7) 0.4241(3) 0.4339(3) 0.0928(18) Uani d . . . 1 . .
H H72 0.591131 0.441763 0.474989 0.111 Uiso calc U . R 1 . .
C C45 1.2209(6) 0.0595(4) 0.3471(3) 0.0923(19) Uani d . . . 1 . .
H H45 1.278411 0.04262 0.308808 0.111 Uiso calc U . R 1 . .
C C65 0.8513(5) 0.3344(3) 0.5142(3) 0.0852(16) Uani d . . . 1 . .
H H65A 0.922817 0.322121 0.535166 0.128 Uiso calc U . R 1 . .
H H65B 0.829407 0.393171 0.503376 0.128 Uiso calc U . R 1 . .
H H65C 0.868921 0.304034 0.473955 0.128 Uiso calc U . R 1 . .
C C46 1.0972(5) 0.0557(3) 0.3490(3) 0.0802(16) Uani d . . . 1 . .
H H46 1.073514 0.03706 0.312727 0.096 Uiso calc U . R 1 . .
C C71 0.6838(6) 0.3935(3) 0.3807(4) 0.0923(18) Uani d . . . 1 . .
H H71 0.767264 0.38312 0.382665 0.111 Uiso calc U . R 1 . .
C C33 0.3378(6) 0.0741(3) 0.0487(3) 0.0874(17) Uani d . . . 1 . .
H H33 0.382973 0.058531 0.006706 0.105 Uiso calc U . R 1 . .
C C68 0.4778(6) 0.4223(3) 0.4124(4) 0.103(2) Uani d . . . 1 . .
H H68 0.398574 0.435877 0.437477 0.124 Uiso calc U . R 1 . .
C C30 0.1349(6) 0.3536(5) 0.3800(3) 0.114(2) Uani d . . . 1 . .
H H30A 0.145052 0.297302 0.398268 0.171 Uiso calc U . R 1 . .
H H30B 0.048851 0.380647 0.387337 0.171 Uiso calc U . R 1 . .
H H30C 0.178704 0.383319 0.40163 0.171 Uiso calc U . R 1 . .
C C57 0.7999(6) 0.1437(5) 0.1093(3) 0.112(2) Uani d . . . 1 . .
H H57A 0.814323 0.087191 0.096252 0.169 Uiso calc U . R 1 . .
H H57B 0.863728 0.169031 0.084645 0.169 Uiso calc U . R 1 . .
H H57C 0.721374 0.174513 0.099839 0.169 Uiso calc U . R 1 . .
C C34 0.2132(6) 0.0763(3) 0.0718(4) 0.0946(19) Uani d . . . 1 . .
H H34 0.15834 0.065637 0.046871 0.114 Uiso calc U . R 1 . .
C C21 0.4675(7) 0.0881(4) -0.2230(3) 0.115(2) Uani d . . . 1 . .
H H21A 0.399849 0.104142 -0.246965 0.172 Uiso calc U . R 1 . .
H H21B 0.471247 0.032602 -0.20392 0.172 Uiso calc U . R 1 . .
H H21C 0.543139 0.089677 -0.253305 0.172 Uiso calc U . R 1 . .
C C66 0.5427(9) 0.3833(4) 0.7284(3) 0.151(3) Uani d . . . 1 . .
H H66A 0.470764 0.424526 0.720487 0.226 Uiso calc U . R 1 . .
H H66B 0.602789 0.410365 0.738274 0.226 Uiso calc U . R 1 . .
H H66C 0.520326 0.3469 0.765655 0.226 Uiso calc U . R 1 . .


_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ni1 C1 . 1.883(4) ?
Ni1 C32 . 2.042(5) ?
Ni1 C36 . 2.147(5) ?
Ni1 C33 . 2.158(5) ?
Ni1 C34 . 2.166(5) ?
Ni1 C35 . 2.169(5) ?
Ni1 Cl1 . 2.1721(13) ?
Ni2 C37 . 1.878(4) ?
Ni2 C71 . 2.041(5) ?
Ni2 C70 . 2.139(5) ?
Ni2 C72 . 2.164(5) ?
Ni2 C69 . 2.164(5) ?
Ni2 Cl2 . 2.1706(14) ?
Ni2 C68 . 2.178(5) ?
N1 C1 . 1.338(5) ?
N1 C23 . 1.444(5) ?
N1 C2 . 1.483(5) ?
N2 C1 . 1.336(5) ?
N2 C14 . 1.436(5) ?
N2 C3 . 1.481(5) ?
N4 C37 . 1.331(5) ?
N4 C50 . 1.441(5) ?
N4 C48 . 1.487(5) ?
N3 C37 . 1.341(5) ?
N3 C59 . 1.440(5) ?
N3 C38 . 1.483(5) ?
C2 C4 . 1.508(5) ?
C2 C3 . 1.542(5) ?
C3 C12 . 1.521(5) ?
C38 C39 . 1.505(6) ?
C38 C48 . 1.554(5) ?
C23 C24 . 1.391(5) ?
C23 C28 . 1.395(5) ?
C12 C11 . 1.371(6) ?
C12 C13 . 1.410(5) ?
C13 C8 . 1.403(6) ?
C13 C4 . 1.404(6) ?
C50 C51 . 1.386(6) ?
C50 C55 . 1.398(6) ?
C4 C5 . 1.367(6) ?
C24 C25 . 1.399(6) ?
C24 C29 . 1.505(6) ?
C8 C9 . 1.403(6) ?
C8 C7 . 1.406(6) ?
C48 C47 . 1.508(6) ?
C14 C19 . 1.394(6) ?
C14 C15 . 1.398(6) ?
C15 C16 . 1.385(6) ?
C15 C20 . 1.501(6) ?
C59 C64 . 1.384(6) ?
C59 C60 . 1.396(6) ?
C17 C18 . 1.366(7) ?
C17 C16 . 1.378(7) ?
C17 C21 . 1.535(7) ?
C51 C52 . 1.403(6) ?
C51 C56 . 1.500(6) ?
C55 C54 . 1.389(6) ?
C55 C58 . 1.515(6) ?
C49 C39 . 1.393(6) ?
C49 C47 . 1.402(6) ?
C49 C43 . 1.410(6) ?
C9 C10 . 1.350(7) ?
C28 C27 . 1.397(6) ?
C28 C31 . 1.497(6) ?
C47 C46 . 1.374(6) ?
C39 C40 . 1.370(6) ?
C60 C61 . 1.371(6) ?
C60 C67 . 1.516(7) ?
C52 C53 . 1.378(7) ?
C19 C18 . 1.404(6) ?
C19 C22 . 1.509(6) ?
C25 C26 . 1.402(7) ?
C7 C6 . 1.355(7) ?
C53 C54 . 1.359(7) ?
C53 C57 . 1.523(7) ?
C5 C6 . 1.409(7) ?
C11 C10 . 1.424(7) ?
C64 C63 . 1.398(7) ?
C64 C65 . 1.505(7) ?
C27 C26 . 1.375(7) ?
C43 C44 . 1.387(8) ?
C43 C42 . 1.412(7) ?
C26 C30 . 1.518(7) ?
C61 C62 . 1.362(8) ?
C44 C45 . 1.340(8) ?
C70 C69 . 1.363(8) ?
C70 C71 . 1.409(8) ?
C32 C33 . 1.396(8) ?
C32 C36 . 1.404(8) ?
C62 C63 . 1.389(8) ?
C62 C66 . 1.539(8) ?
C42 C41 . 1.339(8) ?
C40 C41 . 1.404(8) ?
C69 C68 . 1.446(8) ?
C35 C36 . 1.362(8) ?
C35 C34 . 1.433(8) ?
C72 C68 . 1.373(8) ?
C72 C71 . 1.431(8) ?
C45 C46 . 1.414(8) ?
C33 C34 . 1.395(8) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C1 Ni1 C32 . . 103.3(2) ?
C1 Ni1 C36 . . 120.6(2) ?
C32 Ni1 C36 . . 39.1(2) ?
C1 Ni1 C33 . . 119.8(2) ?
C32 Ni1 C33 . . 38.7(2) ?
C36 Ni1 C33 . . 64.3(2) ?
C1 Ni1 C34 . . 156.0(2) ?
C32 Ni1 C34 . . 64.0(2) ?
C36 Ni1 C34 . . 63.4(3) ?
C33 Ni1 C34 . . 37.6(2) ?
C1 Ni1 C35 . . 156.0(2) ?
C32 Ni1 C35 . . 63.8(2) ?
C36 Ni1 C35 . . 36.8(2) ?
C33 Ni1 C35 . . 63.8(2) ?
C34 Ni1 C35 . . 38.6(2) ?
C1 Ni1 Cl1 . . 93.50(11) ?
C32 Ni1 Cl1 . . 163.20(17) ?
C36 Ni1 Cl1 . . 130.77(18) ?
C33 Ni1 Cl1 . . 130.2(2) ?
C34 Ni1 Cl1 . . 100.00(18) ?
C35 Ni1 Cl1 . . 100.76(17) ?
C37 Ni2 C71 . . 102.3(2) ?
C37 Ni2 C70 . . 119.9(2) ?
C71 Ni2 C70 . . 39.3(2) ?
C37 Ni2 C72 . . 119.8(2) ?
C71 Ni2 C72 . . 39.6(2) ?
C70 Ni2 C72 . . 64.9(2) ?
C37 Ni2 C69 . . 155.6(3) ?
C71 Ni2 C69 . . 64.2(2) ?
C70 Ni2 C69 . . 36.9(2) ?
C72 Ni2 C69 . . 63.8(2) ?
C37 Ni2 Cl2 . . 94.24(12) ?
C71 Ni2 Cl2 . . 163.43(18) ?
C70 Ni2 Cl2 . . 129.7(2) ?
C72 Ni2 Cl2 . . 130.3(2) ?
C69 Ni2 Cl2 . . 100.10(19) ?
C37 Ni2 C68 . . 155.4(2) ?
C71 Ni2 C68 . . 64.3(3) ?
C70 Ni2 C68 . . 63.7(3) ?
C72 Ni2 C68 . . 36.9(2) ?
C69 Ni2 C68 . . 38.9(2) ?
Cl2 Ni2 C68 . . 100.5(2) ?
C1 N1 C23 . . 125.3(3) ?
C1 N1 C2 . . 113.5(3) ?
C23 N1 C2 . . 121.2(3) ?
C1 N2 C14 . . 124.5(3) ?
C1 N2 C3 . . 113.4(3) ?
C14 N2 C3 . . 122.1(3) ?
C37 N4 C50 . . 125.1(3) ?
C37 N4 C48 . . 114.0(3) ?
C50 N4 C48 . . 120.9(3) ?
C37 N3 C59 . . 126.3(3) ?
C37 N3 C38 . . 113.8(3) ?
C59 N3 C38 . . 119.8(3) ?
N1 C2 C4 . . 115.2(3) ?
N1 C2 C3 . . 102.0(3) ?
C4 C2 C3 . . 105.4(3) ?
N2 C3 C12 . . 114.0(3) ?
N2 C3 C2 . . 102.4(3) ?
C12 C3 C2 . . 105.2(3) ?
N2 C1 N1 . . 108.5(3) ?
N2 C1 Ni1 . . 124.9(3) ?
N1 C1 Ni1 . . 126.2(3) ?
N3 C38 C39 . . 114.5(3) ?
N3 C38 C48 . . 102.0(3) ?
C39 C38 C48 . . 105.2(3) ?
C24 C23 C28 . . 121.3(4) ?
C24 C23 N1 . . 119.0(3) ?
C28 C23 N1 . . 119.6(3) ?
C11 C12 C13 . . 119.0(4) ?
C11 C12 C3 . . 133.0(4) ?
C13 C12 C3 . . 108.0(3) ?
C8 C13 C4 . . 124.3(4) ?
C8 C13 C12 . . 123.0(4) ?
C4 C13 C12 . . 112.6(4) ?
C51 C50 C55 . . 121.2(4) ?
C51 C50 N4 . . 119.2(4) ?
C55 C50 N4 . . 119.6(4) ?
C5 C4 C13 . . 118.2(4) ?
C5 C4 C2 . . 133.1(4) ?
C13 C4 C2 . . 108.7(3) ?
C23 C24 C25 . . 119.2(4) ?
C23 C24 C29 . . 121.8(4) ?
C25 C24 C29 . . 119.0(4) ?
C13 C8 C9 . . 116.5(4) ?
C13 C8 C7 . . 115.6(4) ?
C9 C8 C7 . . 127.9(5) ?
N4 C48 C47 . . 115.2(3) ?
N4 C48 C38 . . 101.8(3) ?
C47 C48 C38 . . 104.7(3) ?
C19 C14 C15 . . 121.4(4) ?
C19 C14 N2 . . 119.1(4) ?
C15 C14 N2 . . 119.5(3) ?
N4 C37 N3 . . 108.4(3) ?
N4 C37 Ni2 . . 126.1(3) ?
N3 C37 Ni2 . . 125.1(3) ?
C16 C15 C14 . . 117.7(4) ?
C16 C15 C20 . . 119.0(4) ?
C14 C15 C20 . . 123.3(4) ?
C64 C59 C60 . . 122.1(4) ?
C64 C59 N3 . . 119.1(4) ?
C60 C59 N3 . . 118.7(4) ?
C18 C17 C16 . . 118.9(4) ?
C18 C17 C21 . . 120.8(5) ?
C16 C17 C21 . . 120.3(5) ?
C50 C51 C52 . . 117.0(4) ?
C50 C51 C56 . . 122.1(4) ?
C52 C51 C56 . . 120.8(4) ?
C54 C55 C50 . . 118.7(4) ?
C54 C55 C58 . . 118.0(4) ?
C50 C55 C58 . . 123.4(4) ?
C39 C49 C47 . . 113.0(4) ?
C39 C49 C43 . . 123.5(5) ?
C47 C49 C43 . . 123.5(5) ?
C10 C9 C8 . . 120.7(5) ?
C23 C28 C27 . . 118.5(4) ?
C23 C28 C31 . . 123.6(4) ?
C27 C28 C31 . . 117.9(4) ?
C46 C47 C49 . . 118.2(5) ?
C46 C47 C48 . . 133.2(5) ?
C49 C47 C48 . . 108.5(4) ?
C40 C39 C49 . . 118.9(4) ?
C40 C39 C38 . . 132.5(4) ?
C49 C39 C38 . . 108.6(4) ?
C61 C60 C59 . . 117.2(5) ?
C61 C60 C67 . . 121.3(4) ?
C59 C60 C67 . . 121.5(4) ?
C53 C52 C51 . . 122.7(4) ?
C14 C19 C18 . . 117.8(4) ?
C14 C19 C22 . . 121.8(4) ?
C18 C19 C22 . . 120.4(4) ?
C17 C16 C15 . . 122.3(5) ?
C24 C25 C26 . . 119.7(4) ?
C6 C7 C8 . . 120.1(4) ?
C54 C53 C52 . . 118.4(4) ?
C54 C53 C57 . . 120.4(5) ?
C52 C53 C57 . . 121.2(5) ?
C4 C5 C6 . . 118.1(5) ?
C12 C11 C10 . . 117.8(4) ?
C59 C64 C63 . . 117.6(5) ?
C59 C64 C65 . . 123.2(4) ?
C63 C64 C65 . . 119.2(5) ?
C9 C10 C11 . . 122.9(5) ?
C26 C27 C28 . . 121.1(4) ?
C53 C54 C55 . . 121.9(5) ?
C44 C43 C49 . . 116.0(5) ?
C44 C43 C42 . . 128.7(6) ?
C49 C43 C42 . . 115.2(5) ?
C27 C26 C25 . . 120.1(4) ?
C27 C26 C30 . . 119.4(5) ?
C25 C26 C30 . . 120.5(5) ?
C7 C6 C5 . . 123.6(5) ?
C17 C18 C19 . . 121.7(4) ?
C62 C61 C60 . . 123.5(5) ?
C45 C44 C43 . . 121.1(5) ?
C69 C70 C71 . . 107.5(6) ?
C69 C70 Ni2 . . 72.5(3) ?
C71 C70 Ni2 . . 66.6(3) ?
C33 C32 C36 . . 109.8(6) ?
C33 C32 Ni1 . . 75.1(3) ?
C36 C32 Ni1 . . 74.5(3) ?
C61 C62 C63 . . 118.2(5) ?
C61 C62 C66 . . 122.5(6) ?
C63 C62 C66 . . 119.3(6) ?
C41 C42 C43 . . 121.0(5) ?
C62 C63 C64 . . 121.4(5) ?
C39 C40 C41 . . 118.2(5) ?
C70 C69 C68 . . 108.5(6) ?
C70 C69 Ni2 . . 70.6(3) ?
C68 C69 Ni2 . . 71.1(3) ?
C36 C35 C34 . . 108.4(5) ?
C36 C35 Ni1 . . 70.7(3) ?
C34 C35 Ni1 . . 70.6(3) ?
C42 C41 C40 . . 123.2(5) ?
C35 C36 C32 . . 107.3(6) ?
C35 C36 Ni1 . . 72.5(3) ?
C32 C36 Ni1 . . 66.4(3) ?
C68 C72 C71 . . 106.5(6) ?
C68 C72 Ni2 . . 72.1(3) ?
C71 C72 Ni2 . . 65.6(3) ?
C44 C45 C46 . . 123.1(5) ?
C47 C46 C45 . . 118.0(5) ?
C70 C71 C72 . . 108.8(6) ?
C70 C71 Ni2 . . 74.1(3) ?
C72 C71 Ni2 . . 74.8(3) ?
C34 C33 C32 . . 106.2(6) ?
C34 C33 Ni1 . . 71.5(3) ?
C32 C33 Ni1 . . 66.2(3) ?
C72 C68 C69 . . 108.3(6) ?
C72 C68 Ni2 . . 71.0(3) ?
C69 C68 Ni2 . . 70.0(3) ?
C33 C34 C35 . . 107.9(6) ?
C33 C34 Ni1 . . 70.9(3) ?
C35 C34 Ni1 . . 70.8(3) ?



_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: toluene'
####################################################################### 
# 
# 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_SR2723_2
_database_code_depnum_ccdc_archive 'CCDC 2493265'
loop_
_audit_author_name
_audit_author_address
'Uwe Monkowius'
;Johannes Kepler University Linz, Linz School of Education
Austria
;
_audit_update_record             
;
2025-10-04 deposited with the CCDC.	2026-01-08 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C32 H44 N2 Ni'
_chemical_formula_iupac          ?
_chemical_formula_weight         515.40

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   12.6985(3)
_cell_length_b                   36.7921(10)
_cell_length_c                   12.8730(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6014.3(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9874
_cell_measurement_theta_min      2.5105
_cell_measurement_theta_max      19.5221
_cell_measurement_temperature    296.(2)

_exptl_crystal_description       block
_exptl_crystal_colour            'clear intense orange-red'
_exptl_crystal_size_max          0.239
_exptl_crystal_size_mid          0.125
_exptl_crystal_size_min          0.092
_exptl_crystal_density_diffrn    1.138
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2224

_exptl_absorpt_coefficient_mu    0.666
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015).
"Comparison of silver and molybdenum microfocus X-ray sources for
single-crystal structure determination"
J. Appl. Cryst. 48, 3-10.
doi:10.1107/S1600576714022985
;
_exptl_absorpt_correction_T_min  0.87
_exptl_absorpt_correction_T_max  0.94

_exptl_special_details           
;
;

_diffrn_ambient_temperature      296.(2)

_diffrn_source                   ?
_diffrn_source_type              ?
_diffrn_source_power             0.10
_diffrn_source_current           5.0
_diffrn_source_voltage           20

_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoKa
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  ?

_diffrn_measurement_device       ?
_diffrn_measurement_device_type  'Bruker Quest D8 Eco'
_diffrn_measurement_method       'φ and ω scans'

_diffrn_detector_area_resol_mean 7.3910

_diffrn_reflns_number            250413
_diffrn_reflns_av_R_equivalents  0.1713
_diffrn_reflns_av_unetI/netI     0.1618
_diffrn_reflns_theta_min         2.29
_diffrn_reflns_theta_max         28.32
_diffrn_reflns_theta_full        25.24
_diffrn_measured_fraction_theta_max 0.950
_diffrn_measured_fraction_theta_full 0.950
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -49
_diffrn_reflns_limit_k_max       48
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       16

_refine_special_details          
;
;

_reflns_number_total             14215
_reflns_number_gt                5671
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.2046
_refine_ls_R_factor_gt           0.0715
_refine_ls_wR_factor_gt          0.1692
_refine_ls_wR_factor_ref         0.2064
_refine_ls_goodness_of_fit_ref   0.930
_refine_ls_restrained_S_all      0.930
_refine_ls_number_reflns         14215
_refine_ls_number_parameters     613
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1051P)²] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.531
_refine_diff_density_min         -0.528
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'Bruker Instrument Service vV6.2.15'
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_structure_solution    'XT, VERSION 2018/2'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 1328)'
_computing_publication_material  ?

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni Ni1 0.70309(4) 0.73727(2) 0.78936(4) 0.0604(2) Uani d . . . 1 . .
Ni Ni2 0.78236(4) 0.48742(2) 0.73512(5) 0.0615(2) Uani d . . . 1 . .
N N1 0.7150(2) 0.41464(8) 0.6973(2) 0.0502(7) Uani d . . . 1 . .
N N2 0.8007(2) 0.41944(8) 0.8407(2) 0.0506(7) Uani d . . . 1 . .
N N3 0.7722(2) 0.67193(8) 0.6874(3) 0.0571(8) Uani d . . . 1 . .
N N4 0.6251(2) 0.66441(7) 0.7704(2) 0.0493(7) Uani d . . . 1 . .
C C1 0.8137(3) 0.44722(12) 1.0134(3) 0.0683(12) Uani d . . . 1 . .
C C2 0.6955(4) 0.44729(19) 1.0264(4) 0.1032(19) Uani d . . . 1 . .
H H2 0.664445 0.438288 0.961646 0.124000 Uiso calc U . R 1 . .
C C3 0.8095(5) 0.54157(14) 0.6994(6) 0.0977(17) Uani d . . . 1 . .
H H3 0.878774 0.553302 0.698124 0.117000 Uiso calc U . R 1 . .
C C4 0.4411(3) 0.68339(11) 0.7746(3) 0.0583(10) Uani d . . . 1 . .
C C5 0.6990(3) 0.68987(10) 0.7471(3) 0.0475(9) Uani d . . . 1 . .
C C6 0.3490(3) 0.68766(12) 0.8326(4) 0.0775(13) Uani d . . . 1 . .
H H6 0.287568 0.694916 0.799183 0.093000 Uiso calc U . R 1 . .
C C7 0.7547(4) 0.63287(10) 0.6799(4) 0.0697(12) Uani d . . . 1 . .
H H7A 0.804616 0.619484 0.722145 0.084000 Uiso calc U . R 1 . .
H H7B 0.759726 0.624579 0.608501 0.084000 Uiso calc U . R 1 . .
C C8 0.3709(6) 0.66521(19) 0.6005(6) 0.1345(9) Uani d . . . 1 . .
H H8A 0.392178 0.664500 0.528992 0.202000 Uiso calc U . R 1 . .
H H8B 0.299115 0.673217 0.605033 0.202000 Uiso calc U . R 1 . .
H H8C 0.377025 0.641353 0.630138 0.202000 Uiso calc U . R 1 . .
C C9 0.5315(3) 0.67116(9) 0.8281(3) 0.0497(9) Uani d . . . 1 . .
C C10 0.3468(4) 0.68143(14) 0.9372(4) 0.0818(14) Uani d . . . 1 . .
H H10 0.284732 0.685024 0.974093 0.098000 Uiso calc U . R 1 . .
C C11 0.4350(4) 0.67001(13) 0.9880(4) 0.0767(13) Uani d . . . 1 . .
H H11 0.432368 0.666076 1.059272 0.092000 Uiso calc U . R 1 . .
C C12 0.5293(3) 0.66409(11) 0.9346(3) 0.0598(10) Uani d . . . 1 . .
C C13 0.6435(3) 0.62888(10) 0.7211(4) 0.0661(12) Uani d . . . 1 . .
H H13A 0.593719 0.624506 0.665359 0.079000 Uiso calc U . R 1 . .
H H13B 0.638721 0.609283 0.771313 0.079000 Uiso calc U . R 1 . .
C C14 0.4417(4) 0.69156(13) 0.6601(3) 0.0772(13) Uani d . . . 1 . .
H H14 0.513849 0.688349 0.634777 0.093000 Uiso calc U . R 1 . .
C C15 0.4084(6) 0.73010(18) 0.6360(6) 0.1345(9) Uani d . . . 1 . .
H H15A 0.411053 0.734007 0.562287 0.202000 Uiso calc U . R 1 . .
H H15B 0.455091 0.746798 0.670022 0.202000 Uiso calc U . R 1 . .
H H15C 0.337775 0.733974 0.660294 0.202000 Uiso calc U . R 1 . .
C C16 0.6248(4) 0.65029(13) 0.9918(4) 0.0783(13) Uani d . . . 1 . .
H H16 0.683705 0.650076 0.942582 0.094000 Uiso calc U . R 1 . .
C C17 0.6557(6) 0.67544(18) 1.0830(5) 0.1345(9) Uani d . . . 1 . .
H H17A 0.718506 0.666395 1.115391 0.202000 Uiso calc U . R 1 . .
H H17B 0.599551 0.675998 1.132935 0.202000 Uiso calc U . R 1 . .
H H17C 0.668115 0.699559 1.057294 0.202000 Uiso calc U . R 1 . .
C C18 0.7240(6) 0.78830(12) 0.8528(4) 0.0878(16) Uani d . . . 1 . .
H H18 0.719285 0.794279 0.926854 0.105000 Uiso calc U . R 1 . .
C C19 0.6445(5) 0.79044(11) 0.7842(5) 0.0861(16) Uani d . . . 1 . .
H H19 0.572099 0.797662 0.800466 0.103000 Uiso calc U . R 1 . .
C C20 0.6823(5) 0.78192(13) 0.6857(5) 0.0897(15) Uani d . . . 1 . .
H H20 0.642326 0.781948 0.620629 0.108000 Uiso calc U . R 1 . .
C C21 0.7915(4) 0.77588(12) 0.6974(4) 0.0781(14) Uani d . . . 1 . .
H H21 0.841437 0.770057 0.641794 0.094000 Uiso calc U . R 1 . .
C C22 0.8154(4) 0.78138(12) 0.7992(5) 0.0816(14) Uani d . . . 1 . .
H H22 0.885912 0.779809 0.829762 0.098000 Uiso calc U . R 1 . .
C C23 0.8679(3) 0.68833(10) 0.6511(3) 0.0577(10) Uani d . . . 1 . .
C C24 0.9533(3) 0.69171(11) 0.7205(4) 0.0676(11) Uani d . . . 1 . .
C C25 1.0404(4) 0.71078(14) 0.6827(5) 0.0933(16) Uani d . . . 1 . .
H H25 1.098195 0.714396 0.725785 0.112000 Uiso calc U . R 1 . .
C C26 1.0424(4) 0.72436(15) 0.5829(6) 0.0963(17) Uani d . . . 1 . .
H H26 1.100753 0.737466 0.560558 0.116000 Uiso calc U . R 1 . .
C C27 0.9605(4) 0.71891(13) 0.5166(4) 0.0834(14) Uani d . . . 1 . .
H H27 0.964103 0.727766 0.448987 0.100000 Uiso calc U . R 1 . .
C C28 0.8721(3) 0.70034(11) 0.5490(3) 0.0644(11) Uani d . . . 1 . .
C C29 0.6078(6) 0.61106(17) 1.0291(5) 0.1345(9) Uani d . . . 1 . .
H H29A 0.663558 0.604343 1.075657 0.202000 Uiso calc U . R 1 . .
H H29B 0.607714 0.594959 0.970413 0.202000 Uiso calc U . R 1 . .
H H29C 0.541476 0.609354 1.064584 0.202000 Uiso calc U . R 1 . .
C C30 0.9533(4) 0.67521(13) 0.8253(4) 0.0824(13) Uani d . . . 1 . .
H H30 0.881277 0.666968 0.839260 0.099000 Uiso calc U . R 1 . .
C C31 0.9837(6) 0.70053(18) 0.9124(6) 0.1345(9) Uani d . . . 1 . .
H H31A 0.994701 0.686753 0.974811 0.202000 Uiso calc U . R 1 . .
H H31B 0.928423 0.717885 0.923439 0.202000 Uiso calc U . R 1 . .
H H31C 1.047493 0.713055 0.894390 0.202000 Uiso calc U . R 1 . .
C C32 0.7831(4) 0.69286(14) 0.4726(4) 0.0835(14) Uani d . . . 1 . .
H H32 0.734359 0.676590 0.509062 0.100000 Uiso calc U . R 1 . .
C C33 0.7204(6) 0.72430(18) 0.4417(6) 0.1345(9) Uani d . . . 1 . .
H H33A 0.681497 0.718591 0.379899 0.202000 Uiso calc U . R 1 . .
H H33B 0.766186 0.744535 0.428408 0.202000 Uiso calc U . R 1 . .
H H33C 0.672325 0.730455 0.496513 0.202000 Uiso calc U . R 1 . .
C C34 1.0247(6) 0.64127(17) 0.8276(6) 0.1345(9) Uani d . . . 1 . .
H H34A 1.020807 0.630099 0.894874 0.202000 Uiso calc U . R 1 . .
H H34B 1.096100 0.648303 0.813590 0.202000 Uiso calc U . R 1 . .
H H34C 1.001587 0.624305 0.775724 0.202000 Uiso calc U . R 1 . .
C C35 0.8210(6) 0.67199(18) 0.3801(5) 0.1345(9) Uani d . . . 1 . .
H H35A 0.762522 0.666728 0.335279 0.202000 Uiso calc U . R 1 . .
H H35B 0.852683 0.649659 0.402659 0.202000 Uiso calc U . R 1 . .
H H35C 0.872032 0.686210 0.343055 0.202000 Uiso calc U . R 1 . .
C C36 0.8643(3) 0.43375(10) 0.9250(3) 0.0549(10) Uani d . . . 1 . .
C C37 0.8762(5) 0.46062(13) 1.0930(4) 0.0848(14) Uani d . . . 1 . .
H H37 0.844908 0.469435 1.153223 0.102000 Uiso calc U . R 1 . .
C C38 0.9829(5) 0.46099(15) 1.0836(5) 0.1022(18) Uani d . . . 1 . .
H H38 1.023562 0.471015 1.136468 0.123000 Uiso calc U . R 1 . .
C C39 1.0311(4) 0.44696(15) 0.9984(4) 0.0948(16) Uani d . . . 1 . .
H H39 1.104282 0.446676 0.994896 0.114000 Uiso calc U . R 1 . .
C C40 0.9723(4) 0.43294(12) 0.9157(4) 0.0753(13) Uani d . . . 1 . .
C C41 0.7739(4) 0.38070(11) 0.8381(3) 0.0727(12) Uani d . . . 1 . .
H H41A 0.726352 0.374293 0.894094 0.087000 Uiso calc U . R 1 . .
H H41B 0.836523 0.365652 0.842425 0.087000 Uiso calc U . R 1 . .
C C42 0.7216(4) 0.37699(12) 0.7346(3) 0.0731(12) Uani d . . . 1 . .
H H42A 0.763448 0.362150 0.687908 0.088000 Uiso calc U . R 1 . .
H H42B 0.652141 0.366300 0.741450 0.088000 Uiso calc U . R 1 . .
C C43 0.7658(3) 0.43847(10) 0.7586(3) 0.0482(9) Uani d . . . 1 . .
C C44 0.6626(6) 0.4217(2) 1.1133(5) 0.141(3) Uani d . . . 1 . .
H H44A 0.587160 0.421108 1.117753 0.212000 Uiso calc U . R 1 . .
H H44B 0.691250 0.430151 1.177915 0.212000 Uiso calc U . R 1 . .
H H44C 0.688593 0.397729 1.098941 0.212000 Uiso calc U . R 1 . .
C C45 1.0265(4) 0.41702(16) 0.8219(4) 0.0957(16) Uani d . . . 1 . .
H H45 0.972304 0.411583 0.770020 0.115000 Uiso calc U . R 1 . .
C C46 1.1055(5) 0.4437(2) 0.7722(6) 0.154(3) Uani d . . . 1 . .
H H46A 1.146775 0.431142 0.721059 0.230000 Uiso calc U . R 1 . .
H H46B 1.151097 0.453318 0.824957 0.230000 Uiso calc U . R 1 . .
H H46C 1.067802 0.463239 0.739662 0.230000 Uiso calc U . R 1 . .
C C47 0.6759(3) 0.42255(10) 0.5950(3) 0.0526(9) Uani d . . . 1 . .
C C48 0.7484(3) 0.42701(11) 0.5121(3) 0.0644(11) Uani d . . . 1 . .
C C49 0.7068(4) 0.43571(14) 0.4165(3) 0.0810(14) Uani d . . . 1 . .
H H49 0.752303 0.439102 0.360762 0.097000 Uiso calc U . R 1 . .
C C50 0.6014(5) 0.43950(13) 0.4009(4) 0.0879(15) Uani d . . . 1 . .
H H50 0.576425 0.445583 0.335241 0.106000 Uiso calc U . R 1 . .
C C51 0.5319(4) 0.43446(12) 0.4808(4) 0.0694(11) Uani d . . . 1 . .
H H51 0.460011 0.436867 0.468969 0.083000 Uiso calc U . R 1 . .
C C52 0.5679(3) 0.42582(10) 0.5791(3) 0.0565(10) Uani d . . . 1 . .
C C53 0.7437(6) 0.54020(14) 0.7839(5) 0.0974(17) Uani d . . . 1 . .
H H53 0.757798 0.550623 0.852560 0.117000 Uiso calc U . R 1 . .
C C54 0.6500(5) 0.52259(16) 0.7528(6) 0.108(2) Uani d . . . 1 . .
H H54 0.587426 0.518228 0.795557 0.130000 Uiso calc U . R 1 . .
C C55 0.6623(5) 0.51449(14) 0.6452(6) 0.0983(19) Uani d . . . 1 . .
H H55 0.610040 0.502681 0.600498 0.118000 Uiso calc U . R 1 . .
C C56 0.7579(6) 0.52785(16) 0.6142(5) 0.1047(18) Uani d . . . 1 . .
H H56 0.786298 0.526673 0.543509 0.126000 Uiso calc U . R 1 . .
C C57 0.6530(6) 0.4866(2) 1.0452(8) 0.172(3) Uani d . . . 1 . .
H H57A 0.577475 0.486085 1.047819 0.258000 Uiso calc U . R 1 . .
H H57B 0.675413 0.502130 0.989562 0.258000 Uiso calc U . R 1 . .
H H57C 0.680022 0.495669 1.109848 0.258000 Uiso calc U . R 1 . .
C C58 1.0801(6) 0.3808(2) 0.8521(7) 0.181(4) Uani d . . . 1 . .
H H58A 1.126950 0.373402 0.797489 0.272000 Uiso calc U . R 1 . .
H H58B 1.027306 0.362449 0.862210 0.272000 Uiso calc U . R 1 . .
H H58C 1.119225 0.384027 0.915176 0.272000 Uiso calc U . R 1 . .
C C59 0.8654(4) 0.42050(15) 0.5252(4) 0.0873(15) Uani d . . . 1 . .
H H59 0.880146 0.419895 0.599932 0.105000 Uiso calc U . R 1 . .
C C60 0.9320(5) 0.4500(2) 0.4787(7) 0.163(3) Uani d . . . 1 . .
H H60A 0.997340 0.451668 0.515849 0.245000 Uiso calc U . R 1 . .
H H60B 0.895302 0.472801 0.483434 0.245000 Uiso calc U . R 1 . .
H H60C 0.945772 0.444541 0.407094 0.245000 Uiso calc U . R 1 . .
C C61 0.4898(3) 0.41967(14) 0.6658(4) 0.0805(14) Uani d . . . 1 . .
H H61 0.530117 0.416696 0.730159 0.097000 Uiso calc U . R 1 . .
C C62 0.4150(5) 0.4520(2) 0.6814(5) 0.135(2) Uani d . . . 1 . .
H H62A 0.359049 0.445096 0.727535 0.202000 Uiso calc U . R 1 . .
H H62B 0.385908 0.459120 0.615635 0.202000 Uiso calc U . R 1 . .
H H62C 0.453181 0.472038 0.710838 0.202000 Uiso calc U . R 1 . .
C C63 0.8954(4) 0.3829(2) 0.4802(6) 0.139(3) Uani d . . . 1 . .
H H63A 0.970443 0.379850 0.483211 0.208000 Uiso calc U . R 1 . .
H H63B 0.872471 0.381384 0.409244 0.208000 Uiso calc U . R 1 . .
H H63C 0.861969 0.364126 0.520104 0.208000 Uiso calc U . R 1 . .
C C64 0.4254(5) 0.3843(2) 0.6490(5) 0.146(3) Uani d . . . 1 . .
H H64A 0.373560 0.382035 0.702940 0.218000 Uiso calc U . R 1 . .
H H64B 0.471835 0.363721 0.651050 0.218000 Uiso calc U . R 1 . .
H H64C 0.390892 0.385248 0.582717 0.218000 Uiso calc U . R 1 . .
H H1 0.898(4) 0.4824(14) 0.760(4) 0.125(18) Uiso d . . . 1 . .
H H4 0.657(4) 0.7177(13) 0.885(4) 0.112(16) Uiso d . . . 1 . .


_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ni1 C5 . 1.828(4) ?
Ni1 C18 . 2.065(4) ?
Ni1 C19 . 2.094(4) ?
Ni1 C20 . 2.132(5) ?
Ni1 C21 . 2.163(4) ?
Ni1 C22 . 2.164(4) ?
Ni2 C43 . 1.838(4) ?
Ni2 C3 . 2.073(5) ?
Ni2 C53 . 2.099(5) ?
Ni2 C54 . 2.133(5) ?
Ni2 C55 . 2.158(5) ?
Ni2 C56 . 2.175(5) ?
N1 C43 . 1.345(4) ?
N1 C47 . 1.437(5) ?
N1 C42 . 1.469(5) ?
N2 C43 . 1.343(4) ?
N2 C36 . 1.451(5) ?
N2 C41 . 1.466(5) ?
N3 C5 . 1.375(4) ?
N3 C23 . 1.435(5) ?
N3 C7 . 1.458(4) ?
N4 C5 . 1.359(4) ?
N4 C9 . 1.423(4) ?
N4 C13 . 1.472(5) ?
C1 C37 . 1.387(6) ?
C1 C36 . 1.397(6) ?
C1 C2 . 1.509(7) ?
C2 C44 . 1.520(9) ?
C2 C57 . 1.562(9) ?
C3 C53 . 1.372(9) ?
C3 C56 . 1.374(8) ?
C4 C6 . 1.397(6) ?
C4 C9 . 1.413(5) ?
C4 C14 . 1.504(6) ?
C6 C10 . 1.366(7) ?
C7 C13 . 1.516(6) ?
C8 C14 . 1.528(8) ?
C9 C12 . 1.396(5) ?
C10 C11 . 1.362(6) ?
C11 C12 . 1.397(6) ?
C12 C16 . 1.507(6) ?
C14 C15 . 1.512(7) ?
C16 C29 . 1.537(7) ?
C16 C17 . 1.546(8) ?
C18 C19 . 1.343(8) ?
C18 C22 . 1.374(7) ?
C19 C20 . 1.391(7) ?
C20 C21 . 1.412(7) ?
C21 C22 . 1.360(7) ?
C23 C28 . 1.388(6) ?
C23 C24 . 1.411(6) ?
C24 C25 . 1.396(7) ?
C24 C30 . 1.480(7) ?
C25 C26 . 1.378(8) ?
C26 C27 . 1.361(8) ?
C27 C28 . 1.378(6) ?
C28 C32 . 1.523(7) ?
C30 C31 . 1.508(8) ?
C30 C34 . 1.543(8) ?
C32 C33 . 1.459(8) ?
C32 C35 . 1.497(8) ?
C36 C40 . 1.377(6) ?
C37 C38 . 1.361(7) ?
C38 C39 . 1.358(8) ?
C39 C40 . 1.399(6) ?
C40 C45 . 1.508(7) ?
C41 C42 . 1.495(6) ?
C45 C46 . 1.542(9) ?
C45 C58 . 1.546(9) ?
C47 C52 . 1.392(5) ?
C47 C48 . 1.419(5) ?
C48 C49 . 1.377(6) ?
C48 C59 . 1.514(6) ?
C49 C50 . 1.360(7) ?
C50 C51 . 1.369(7) ?
C51 C52 . 1.382(6) ?
C52 C61 . 1.509(6) ?
C53 C54 . 1.412(8) ?
C54 C55 . 1.426(9) ?
C55 C56 . 1.368(8) ?
C59 C60 . 1.501(8) ?
C59 C63 . 1.548(7) ?
C61 C62 . 1.536(8) ?
C61 C64 . 1.553(8) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C5 Ni1 C18 . . 171.6(2) ?
C5 Ni1 C19 . . 150.7(2) ?
C18 Ni1 C19 . . 37.7(2) ?
C5 Ni1 C20 . . 123.04(19) ?
C18 Ni1 C20 . . 64.1(2) ?
C19 Ni1 C20 . . 38.4(2) ?
C5 Ni1 C21 . . 118.58(17) ?
C18 Ni1 C21 . . 63.4(2) ?
C19 Ni1 C21 . . 63.48(18) ?
C20 Ni1 C21 . . 38.37(19) ?
C5 Ni1 C22 . . 138.75(18) ?
C18 Ni1 C22 . . 37.8(2) ?
C19 Ni1 C22 . . 62.3(2) ?
C20 Ni1 C22 . . 62.6(2) ?
C21 Ni1 C22 . . 36.65(19) ?
C43 Ni2 C3 . . 175.4(2) ?
C43 Ni2 C53 . . 146.2(3) ?
C3 Ni2 C53 . . 38.4(2) ?
C43 Ni2 C54 . . 119.1(2) ?
C3 Ni2 C54 . . 64.6(2) ?
C53 Ni2 C54 . . 39.0(2) ?
C43 Ni2 C55 . . 117.37(19) ?
C3 Ni2 C55 . . 63.6(2) ?
C53 Ni2 C55 . . 64.4(2) ?
C54 Ni2 C55 . . 38.8(2) ?
C43 Ni2 C56 . . 140.4(2) ?
C3 Ni2 C56 . . 37.7(2) ?
C53 Ni2 C56 . . 63.1(2) ?
C54 Ni2 C56 . . 63.2(2) ?
C55 Ni2 C56 . . 36.8(2) ?
C43 N1 C47 . . 124.9(3) ?
C43 N1 C42 . . 113.3(3) ?
C47 N1 C42 . . 120.7(3) ?
C43 N2 C36 . . 125.7(3) ?
C43 N2 C41 . . 114.3(3) ?
C36 N2 C41 . . 119.9(3) ?
C5 N3 C23 . . 123.6(3) ?
C5 N3 C7 . . 114.0(3) ?
C23 N3 C7 . . 121.5(3) ?
C5 N4 C9 . . 124.9(3) ?
C5 N4 C13 . . 114.0(3) ?
C9 N4 C13 . . 120.8(3) ?
C37 C1 C36 . . 117.7(4) ?
C37 C1 C2 . . 119.1(4) ?
C36 C1 C2 . . 123.2(4) ?
C1 C2 C44 . . 110.7(5) ?
C1 C2 C57 . . 111.3(5) ?
C44 C2 C57 . . 111.3(6) ?
C53 C3 C56 . . 109.2(6) ?
C53 C3 Ni2 . . 71.8(3) ?
C56 C3 Ni2 . . 75.2(3) ?
C6 C4 C9 . . 117.1(4) ?
C6 C4 C14 . . 120.4(4) ?
C9 C4 C14 . . 122.5(4) ?
N4 C5 N3 . . 105.0(3) ?
N4 C5 Ni1 . . 127.7(3) ?
N3 C5 Ni1 . . 127.2(3) ?
C10 C6 C4 . . 121.7(4) ?
N3 C7 C13 . . 102.4(3) ?
C12 C9 C4 . . 121.5(3) ?
C12 C9 N4 . . 119.8(3) ?
C4 C9 N4 . . 118.7(3) ?
C11 C10 C6 . . 120.5(4) ?
C10 C11 C12 . . 121.1(4) ?
C9 C12 C11 . . 118.1(4) ?
C9 C12 C16 . . 121.7(4) ?
C11 C12 C16 . . 120.2(4) ?
N4 C13 C7 . . 102.3(3) ?
C4 C14 C15 . . 112.8(4) ?
C4 C14 C8 . . 111.2(4) ?
C15 C14 C8 . . 109.1(5) ?
C12 C16 C29 . . 110.9(4) ?
C12 C16 C17 . . 111.9(4) ?
C29 C16 C17 . . 111.1(5) ?
C19 C18 C22 . . 108.4(5) ?
C19 C18 Ni1 . . 72.3(3) ?
C22 C18 Ni1 . . 75.0(3) ?
C18 C19 C20 . . 109.1(5) ?
C18 C19 Ni1 . . 70.0(3) ?
C20 C19 Ni1 . . 72.3(3) ?
C19 C20 C21 . . 106.1(5) ?
C19 C20 Ni1 . . 69.3(3) ?
C21 C20 Ni1 . . 72.0(3) ?
C22 C21 C20 . . 107.3(4) ?
C22 C21 Ni1 . . 71.7(3) ?
C20 C21 Ni1 . . 69.6(3) ?
C21 C22 C18 . . 108.8(5) ?
C21 C22 Ni1 . . 71.6(3) ?
C18 C22 Ni1 . . 67.2(3) ?
C28 C23 C24 . . 122.8(4) ?
C28 C23 N3 . . 118.4(4) ?
C24 C23 N3 . . 118.8(4) ?
C25 C24 C23 . . 115.6(5) ?
C25 C24 C30 . . 121.6(5) ?
C23 C24 C30 . . 122.8(4) ?
C26 C25 C24 . . 121.4(5) ?
C27 C26 C25 . . 121.1(5) ?
C26 C27 C28 . . 120.3(5) ?
C27 C28 C23 . . 118.4(4) ?
C27 C28 C32 . . 119.9(4) ?
C23 C28 C32 . . 121.7(4) ?
C24 C30 C31 . . 115.1(5) ?
C24 C30 C34 . . 110.4(5) ?
C31 C30 C34 . . 109.6(5) ?
C33 C32 C35 . . 111.4(5) ?
C33 C32 C28 . . 115.9(5) ?
C35 C32 C28 . . 111.5(4) ?
C40 C36 C1 . . 122.5(4) ?
C40 C36 N2 . . 118.7(4) ?
C1 C36 N2 . . 118.8(3) ?
C38 C37 C1 . . 120.6(5) ?
C39 C38 C37 . . 121.1(5) ?
C38 C39 C40 . . 120.9(5) ?
C36 C40 C39 . . 117.3(4) ?
C36 C40 C45 . . 122.2(4) ?
C39 C40 C45 . . 120.5(4) ?
N2 C41 C42 . . 102.3(3) ?
N1 C42 C41 . . 103.4(3) ?
N2 C43 N1 . . 106.3(3) ?
N2 C43 Ni2 . . 127.0(3) ?
N1 C43 Ni2 . . 126.7(3) ?
C40 C45 C46 . . 112.5(5) ?
C40 C45 C58 . . 109.6(5) ?
C46 C45 C58 . . 111.5(6) ?
C52 C47 C48 . . 121.3(4) ?
C52 C47 N1 . . 119.5(3) ?
C48 C47 N1 . . 119.2(3) ?
C49 C48 C47 . . 116.7(4) ?
C49 C48 C59 . . 120.9(4) ?
C47 C48 C59 . . 122.3(4) ?
C50 C49 C48 . . 122.3(4) ?
C49 C50 C51 . . 120.6(4) ?
C50 C51 C52 . . 120.4(4) ?
C51 C52 C47 . . 118.6(4) ?
C51 C52 C61 . . 119.6(4) ?
C47 C52 C61 . . 121.7(4) ?
C3 C53 C54 . . 107.8(6) ?
C3 C53 Ni2 . . 69.8(3) ?
C54 C53 Ni2 . . 71.8(3) ?
C53 C54 C55 . . 106.2(6) ?
C53 C54 Ni2 . . 69.2(3) ?
C55 C54 Ni2 . . 71.5(3) ?
C56 C55 C54 . . 107.8(5) ?
C56 C55 Ni2 . . 72.3(3) ?
C54 C55 Ni2 . . 69.7(3) ?
C55 C56 C3 . . 108.8(6) ?
C55 C56 Ni2 . . 70.9(3) ?
C3 C56 Ni2 . . 67.1(3) ?
C60 C59 C48 . . 113.2(5) ?
C60 C59 C63 . . 111.0(5) ?
C48 C59 C63 . . 109.9(4) ?
C52 C61 C62 . . 112.8(4) ?
C52 C61 C64 . . 111.6(4) ?
C62 C61 C64 . . 110.0(5) ?


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: toluene'
####################################################################### 
# 
# 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_SR2744_4_0ma_a
_database_code_depnum_ccdc_archive 'CCDC 2493266'
loop_
_audit_author_name
_audit_author_address
'Uwe Monkowius'
;Johannes Kepler University Linz, Linz School of Education
Austria
;
_audit_update_record             
;
2025-10-04 deposited with the CCDC.	2026-01-08 downloaded from the CCDC.
;
_audit_creation_method           
;FinalCif 2024.9-1 by Daniel Kratzert, Freiburg 2025, 
https://dkratzert.de/finalcif.html
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'C79 H80 N4 Ni2'
_chemical_formula_moiety         '2(C36 H36 N2 Ni), C7 H8'
_chemical_formula_weight         1202.89
_chemical_melting_point          ?
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'
_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   21.2448(12)
_cell_length_b                   18.7524(8)
_cell_length_c                   18.5759(8)
_cell_angle_alpha                90
_cell_angle_beta                 115.8890(10)
_cell_angle_gamma                90
_cell_volume                     6657.8(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9201
_cell_measurement_theta_min      2.44
_cell_measurement_theta_max      20.0
_cell_measurement_wavelength     0.71073
_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: toluene'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.2
_exptl_crystal_F_000             2552
_exptl_crystal_size_max          0.392
_exptl_crystal_size_mid          0.226
_exptl_crystal_size_min          0.193
_exptl_absorpt_coefficient_mu    0.611
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.796
_exptl_absorpt_correction_T_max  0.891
_exptl_absorpt_process_details   
;
Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015).
"Comparison of silver and molybdenum microfocus X-ray sources for
single-crystal structure determination"
J. Appl. Cryst. 48, 3-10.
doi:10.1107/S1600576714022985
;
_exptl_absorpt_special_details   ?
_shelx_estimated_absorpt_T_min   0.796
_shelx_estimated_absorpt_T_max   0.891
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  ?
_diffrn_radiation_probe          ?
_diffrn_source                   ?
_diffrn_source_type              ?
_diffrn_source_voltage           ?
_diffrn_source_current           ?
_diffrn_detector                 ?
_diffrn_detector_type            ?
_diffrn_detector_area_resol_mean ?
_diffrn_measurement_device       ?
_diffrn_measurement_device_type  'Bruker Quest D8 Eco'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_measurement_specimen_support ?
_diffrn_reflns_number            349632
_diffrn_reflns_av_unetI/netI     0.0617
_diffrn_reflns_av_R_equivalents  0.1063
_diffrn_reflns_theta_min         2.439
_diffrn_reflns_theta_max         26.484
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             13728
_reflns_number_gt                7511
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_computing_data_collection       ?
_computing_cell_refinement       "'Bruker SAINT'"
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 1503)'
_computing_publication_material  ?
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0632P)²+2.9814P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_reflns         13728
_refine_ls_number_parameters     750
_refine_ls_number_restraints     26
_refine_ls_R_factor_all          0.1286
_refine_ls_R_factor_gt           0.0581
_refine_ls_wR_factor_ref         0.1536
_refine_ls_wR_factor_gt          0.1310
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      2.032
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.292
_refine_diff_density_min         -0.446
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_geom_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.
;
_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_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.41865(2) 0.25202(2) 0.74623(3) 0.06008(15) Uani 1 1 d D . . . .
Ni2 Ni 0.03349(3) 0.27222(2) 0.31652(2) 0.06288(16) Uani 1 1 d D . . . .
N1 N 0.41121(13) 0.31227(13) 0.88281(14) 0.0508(6) Uani 1 1 d . . . . .
N2 N 0.47130(13) 0.37836(15) 0.83865(15) 0.0541(7) Uani 1 1 d . . . . .
N3 N 0.06063(13) 0.21387(13) 0.46952(14) 0.0458(6) Uani 1 1 d . . . . .
N4 N 0.00299(13) 0.14053(13) 0.37184(13) 0.0486(6) Uani 1 1 d . . . . .
C1 C 0.5126(3) 0.2062(4) 0.7561(4) 0.1130(19) Uani 1 1 d . . . . .
H1 H 0.558835 0.212005 0.801178 0.136 Uiso 1 1 calc R U . . .
C2 C 0.4855(3) 0.2469(3) 0.6867(4) 0.0939(14) Uani 1 1 d . . . . .
H2 H 0.508851 0.287590 0.675620 0.113 Uiso 1 1 calc R U . . .
C3 C 0.4207(3) 0.2216(2) 0.6369(3) 0.0855(12) Uani 1 1 d . . . . .
H3 H 0.390213 0.240370 0.583721 0.103 Uiso 1 1 calc R U . . .
C4 C 0.4055(3) 0.1634(2) 0.6746(3) 0.0874(13) Uani 1 1 d . . . . .
H4 H 0.363357 0.133741 0.651088 0.105 Uiso 1 1 calc R U . . .
C5 C 0.4632(4) 0.1510(3) 0.7476(4) 0.1143(18) Uani 1 1 d . . . . .
H5 H 0.469291 0.111730 0.784951 0.137 Uiso 1 1 calc R U . . .
C6 C 0.43339(15) 0.31717(17) 0.82502(18) 0.0492(8) Uani 1 1 d D . . . .
C7 C 0.43510(17) 0.37077(17) 0.94206(19) 0.0560(8) Uani 1 1 d . . . . .
H7 H 0.464722 0.352727 0.995872 0.067 Uiso 1 1 calc R U . . .
C8 C 0.47759(17) 0.41827(18) 0.91061(19) 0.0582(9) Uani 1 1 d . . . . .
H8 H 0.526515 0.422717 0.950186 0.070 Uiso 1 1 calc R U . . .
C9 C 0.37449(19) 0.25246(17) 0.89323(19) 0.0540(8) Uani 1 1 d . . . . .
C10 C 0.4134(2) 0.1979(2) 0.9450(2) 0.0637(9) Uani 1 1 d . . . . .
C11 C 0.3777(3) 0.1410(2) 0.9572(3) 0.0835(12) Uani 1 1 d . . . . .
H11 H 0.403104 0.104352 0.991154 0.100 Uiso 1 1 calc R U . . .
C12 C 0.3066(3) 0.1370(2) 0.9211(3) 0.0896(14) Uani 1 1 d . . . . .
C13 C 0.2696(2) 0.1910(3) 0.8700(3) 0.0845(13) Uani 1 1 d . . . . .
H13 H 0.221068 0.187973 0.844555 0.101 Uiso 1 1 calc R U . . .
C14 C 0.30140(19) 0.24980(19) 0.8546(2) 0.0590(9) Uani 1 1 d . . . . .
C15 C 0.37793(17) 0.41808(17) 0.94211(17) 0.0513(8) Uani 1 1 d . . . . .
C16 C 0.38351(17) 0.48476(17) 0.91107(18) 0.0532(8) Uani 1 1 d . . . . .
C17 C 0.44073(18) 0.48978(18) 0.8927(2) 0.0590(9) Uani 1 1 d . . . . .
C18 C 0.3263(2) 0.4073(2) 0.9660(2) 0.0670(10) Uani 1 1 d . . . . .
H18 H 0.322599 0.364103 0.988424 0.080 Uiso 1 1 calc R U . . .
C19 C 0.2789(2) 0.4631(2) 0.9559(2) 0.0798(12) Uani 1 1 d . . . . .
H19 H 0.243272 0.455572 0.971330 0.096 Uiso 1 1 calc R U . . .
C20 C 0.2830(2) 0.5277(2) 0.9246(2) 0.0791(11) Uani 1 1 d . . . . .
H20 H 0.250286 0.563003 0.918681 0.095 Uiso 1 1 calc R U . . .
C21 C 0.3370(2) 0.54115(19) 0.9010(2) 0.0643(9) Uani 1 1 d . . . . .
C22 C 0.50408(19) 0.40218(18) 0.7904(2) 0.0591(9) Uani 1 1 d . . . . .
C23 C 0.4650(2) 0.4359(2) 0.7187(2) 0.0742(11) Uani 1 1 d . . . . .
C24 C 0.4994(3) 0.4574(2) 0.6733(3) 0.1006(16) Uani 1 1 d . . . . .
H24 H 0.474108 0.480782 0.624958 0.121 Uiso 1 1 calc R U . . .
C25 C 0.5701(4) 0.4451(3) 0.6981(4) 0.114(2) Uani 1 1 d . . . . .
C26 C 0.6063(3) 0.4105(3) 0.7689(4) 0.1068(17) Uani 1 1 d . . . . .
H26 H 0.653600 0.401237 0.785367 0.128 Uiso 1 1 calc R U . . .
C27 C 0.5757(2) 0.3886(2) 0.8173(2) 0.0732(11) Uani 1 1 d . . . . .
C28 C 0.4928(2) 0.2001(2) 0.9836(3) 0.0954(14) Uani 1 1 d . . . . .
H28A H 0.510964 0.156241 1.011610 0.143 Uiso 1 1 calc R U . . .
H28B H 0.508878 0.239229 1.020522 0.143 Uiso 1 1 calc R U . . .
H28C H 0.508741 0.206245 0.942907 0.143 Uiso 1 1 calc R U . . .
C29 C 0.2692(4) 0.0734(3) 0.9355(4) 0.156(3) Uani 1 1 d . . . . .
H29A H 0.224254 0.067690 0.890730 0.234 Uiso 1 1 calc R U . . .
H29B H 0.263092 0.081336 0.983169 0.234 Uiso 1 1 calc R U . . .
H29C H 0.296581 0.031166 0.941842 0.234 Uiso 1 1 calc R U . . .
C30 C 0.2585(2) 0.3066(2) 0.7968(2) 0.0824(12) Uani 1 1 d . . . . .
H30A H 0.211638 0.305736 0.792081 0.124 Uiso 1 1 calc R U . . .
H30B H 0.257379 0.297878 0.745322 0.124 Uiso 1 1 calc R U . . .
H30C H 0.278973 0.352496 0.816008 0.124 Uiso 1 1 calc R U . . .
C31 C 0.4531(2) 0.5530(2) 0.8653(2) 0.0786(12) Uani 1 1 d . . . . .
H31 H 0.490881 0.557983 0.853138 0.094 Uiso 1 1 calc R U . . .
C32 C 0.3515(3) 0.6055(2) 0.8720(3) 0.0883(13) Uani 1 1 d . . . . .
H32 H 0.322447 0.644797 0.863957 0.106 Uiso 1 1 calc R U . . .
C33 C 0.4083(3) 0.6104(2) 0.8558(3) 0.0902(13) Uani 1 1 d . . . . .
H33 H 0.417362 0.653689 0.837758 0.108 Uiso 1 1 calc R U . . .
C34 C 0.3876(2) 0.4468(2) 0.6883(3) 0.1030(15) Uani 1 1 d . . . . .
H34A H 0.371897 0.481593 0.646178 0.154 Uiso 1 1 calc R U . . .
H34B H 0.377732 0.463367 0.731236 0.154 Uiso 1 1 calc R U . . .
H34C H 0.363769 0.402521 0.668202 0.154 Uiso 1 1 calc R U . . .
C35 C 0.6047(4) 0.4699(4) 0.6449(4) 0.186(3) Uani 1 1 d . . . . .
H35A H 0.634146 0.432553 0.641232 0.279 Uiso 1 1 calc R U . . .
H35B H 0.632424 0.511607 0.667762 0.279 Uiso 1 1 calc R U . . .
H35C H 0.569147 0.480873 0.592337 0.279 Uiso 1 1 calc R U . . .
C36 C 0.6185(2) 0.3507(3) 0.8945(3) 0.1011(15) Uani 1 1 d . . . . .
H36A H 0.655687 0.325001 0.890144 0.152 Uiso 1 1 calc R U . . .
H36B H 0.589191 0.317960 0.905834 0.152 Uiso 1 1 calc R U . . .
H36C H 0.637803 0.384939 0.937092 0.152 Uiso 1 1 calc R U . . .
C37 C -0.0368(3) 0.2589(2) 0.1912(2) 0.0889(14) Uani 1 1 d . . . . .
H37 H -0.056824 0.213479 0.165031 0.107 Uiso 1 1 calc R U . . .
C38 C 0.0249(3) 0.2870(3) 0.1992(3) 0.0996(15) Uani 1 1 d . . . . .
H38 H 0.055816 0.266012 0.178249 0.120 Uiso 1 1 calc R U . . .
C39 C 0.0362(3) 0.3509(3) 0.2406(3) 0.1056(18) Uani 1 1 d . . . . .
H39 H 0.075168 0.380320 0.255638 0.127 Uiso 1 1 calc R U . . .
C40 C -0.0213(4) 0.3628(3) 0.2554(3) 0.1144(19) Uani 1 1 d . . . . .
H40 H -0.029933 0.405586 0.280039 0.137 Uiso 1 1 calc R U . . .
C41 C -0.0661(3) 0.3040(3) 0.2271(3) 0.1023(15) Uani 1 1 d . . . . .
H41 H -0.111270 0.297762 0.228825 0.123 Uiso 1 1 calc R U . . .
C42 C 0.03364(15) 0.20620(16) 0.38920(17) 0.0469(7) Uani 1 1 d D . . . .
C43 C 0.04764(16) 0.15364(15) 0.51199(17) 0.0467(7) Uani 1 1 d . . . . .
H43 H 0.018307 0.167807 0.538189 0.056 Uiso 1 1 calc R U . . .
C44 C 0.00896(16) 0.09990(16) 0.44246(17) 0.0468(7) Uani 1 1 d . . . . .
H44 H -0.037113 0.087053 0.438620 0.056 Uiso 1 1 calc R U . . .
C45 C 0.09412(17) 0.27756(16) 0.51217(17) 0.0492(8) Uani 1 1 d . . . . .
C46 C 0.05337(18) 0.32792(18) 0.52673(19) 0.0562(8) Uani 1 1 d . . . . .
C47 C 0.0866(2) 0.38770(19) 0.5713(2) 0.0689(10) Uani 1 1 d . . . . .
H47 H 0.059740 0.422144 0.581067 0.083 Uiso 1 1 calc R U . . .
C48 C 0.1571(2) 0.3977(2) 0.6014(2) 0.0690(10) Uani 1 1 d . . . . .
C49 C 0.1957(2) 0.3479(2) 0.5837(2) 0.0683(10) Uani 1 1 d . . . . .
H49 H 0.243504 0.355228 0.602247 0.082 Uiso 1 1 calc R U . . .
C50 C 0.16597(17) 0.28697(18) 0.53908(18) 0.0527(8) Uani 1 1 d . . . . .
C51 C 0.11279(16) 0.11534(16) 0.56909(17) 0.0479(8) Uani 1 1 d . . . . .
C52 C 0.11559(16) 0.04918(16) 0.53531(18) 0.0472(8) Uani 1 1 d . . . . .
C53 C 0.05705(17) 0.03583(16) 0.46265(18) 0.0492(8) Uani 1 1 d . . . . .
C54 C 0.1656(2) 0.13406(19) 0.6407(2) 0.0663(10) Uani 1 1 d . . . . .
H54 H 0.164262 0.177045 0.664924 0.080 Uiso 1 1 calc R U . . .
C55 C 0.2224(2) 0.0870(2) 0.6773(2) 0.0792(11) Uani 1 1 d . . . . .
H55 H 0.258974 0.099942 0.725917 0.095 Uiso 1 1 calc R U . . .
C56 C 0.2256(2) 0.0233(2) 0.6440(2) 0.0761(11) Uani 1 1 d . . . . .
H56 H 0.264435 -0.005869 0.670036 0.091 Uiso 1 1 calc R U . . .
C57 C 0.17103(18) 0.00051(18) 0.5706(2) 0.0586(9) Uani 1 1 d . . . . .
C58 C -0.02677(17) 0.10916(16) 0.29416(17) 0.0487(8) Uani 1 1 d . . . . .
C59 C 0.01654(19) 0.08223(17) 0.26243(19) 0.0560(9) Uani 1 1 d . . . . .
C60 C -0.0157(3) 0.0517(2) 0.1866(2) 0.0773(12) Uani 1 1 d . . . . .
H60 H 0.012402 0.033464 0.164144 0.093 Uiso 1 1 calc R U . . .
C61 C -0.0871(3) 0.0473(2) 0.1434(2) 0.0830(13) Uani 1 1 d . . . . .
C62 C -0.1279(2) 0.0741(2) 0.1769(2) 0.0763(11) Uani 1 1 d . . . . .
H62 H -0.176325 0.071228 0.148283 0.092 Uiso 1 1 calc R U . . .
C63 C -0.09973(19) 0.10575(18) 0.25287(19) 0.0580(9) Uani 1 1 d . . . . .
C64 C -0.0250(2) 0.3206(2) 0.4929(3) 0.0831(12) Uani 1 1 d . . . . .
H64A H -0.044213 0.362509 0.505356 0.125 Uiso 1 1 calc R U . . .
H64B H -0.036308 0.279553 0.515857 0.125 Uiso 1 1 calc R U . . .
H64C H -0.044341 0.314990 0.435858 0.125 Uiso 1 1 calc R U . . .
C65 C 0.1916(3) 0.4636(2) 0.6499(3) 0.1084(16) Uani 1 1 d . . . . .
H65A H 0.226055 0.481304 0.633968 0.163 Uiso 1 1 calc R U . . .
H65B H 0.213810 0.451649 0.705746 0.163 Uiso 1 1 calc R U . . .
H65C H 0.156847 0.499669 0.640734 0.163 Uiso 1 1 calc R U . . .
C66 C 0.21074(19) 0.2351(2) 0.5203(2) 0.0771(11) Uani 1 1 d . . . . .
H66A H 0.256124 0.232301 0.564961 0.116 Uiso 1 1 calc R U . . .
H66B H 0.215512 0.250990 0.473828 0.116 Uiso 1 1 calc R U . . .
H66C H 0.189175 0.188861 0.510216 0.116 Uiso 1 1 calc R U . . .
C67 C 0.0521(2) -0.02780(18) 0.4243(2) 0.0614(9) Uani 1 1 d . . . . .
H67 H 0.013066 -0.038394 0.376887 0.074 Uiso 1 1 calc R U . . .
C68 C 0.1655(2) -0.06319(19) 0.5292(2) 0.0703(10) Uani 1 1 d . . . . .
H68 H 0.201202 -0.096744 0.549643 0.084 Uiso 1 1 calc R U . . .
C69 C 0.1075(2) -0.07668(19) 0.4584(2) 0.0714(11) Uani 1 1 d . . . . .
H69 H 0.104973 -0.119621 0.432216 0.086 Uiso 1 1 calc R U . . .
C70 C 0.0944(2) 0.0872(2) 0.3046(2) 0.0846(12) Uani 1 1 d . . . . .
H70A H 0.114685 0.048409 0.288232 0.127 Uiso 1 1 calc R U . . .
H70B H 0.109437 0.084919 0.361338 0.127 Uiso 1 1 calc R U . . .
H70C H 0.109302 0.131634 0.291284 0.127 Uiso 1 1 calc R U . . .
C71 C -0.1187(3) 0.0141(3) 0.0597(3) 0.150(3) Uani 1 1 d . . . . .
H71A H -0.166485 0.029061 0.030985 0.224 Uiso 1 1 calc R U . . .
H71B H -0.116836 -0.036950 0.064261 0.224 Uiso 1 1 calc R U . . .
H71C H -0.092537 0.029298 0.031400 0.224 Uiso 1 1 calc R U . . .
C72 C -0.14616(19) 0.1371(2) 0.2862(2) 0.0813(12) Uani 1 1 d . . . . .
H72A H -0.192558 0.142741 0.244100 0.122 Uiso 1 1 calc R U . . .
H72B H -0.128232 0.182828 0.309451 0.122 Uiso 1 1 calc R U . . .
H72C H -0.147484 0.106001 0.326572 0.122 Uiso 1 1 calc R U . . .
C79A C 0.7730(6) 0.1841(7) 0.8556(9) 0.257(5) Uani 0.688(9) 1 d D . P A 1
H79A H 0.754366 0.141432 0.825121 0.386 Uiso 0.688(9) 1 calc R U P A 1
H79B H 0.823089 0.183923 0.876248 0.386 Uiso 0.688(9) 1 calc R U P A 1
H79C H 0.754333 0.224971 0.821903 0.386 Uiso 0.688(9) 1 calc R U P A 1
C73A C 0.7543(7) 0.1868(7) 0.9203(7) 0.257(5) Uani 0.688(9) 1 d DG . P A 1
C75A C 0.6968(6) 0.1442(6) 0.9073(7) 0.257(5) Uani 0.688(9) 1 d DG . P A 1
H75A H 0.676372 0.116696 0.861120 0.309 Uiso 0.688(9) 1 calc R U P A 1
C78A C 0.6700(5) 0.1425(6) 0.9634(9) 0.257(5) Uani 0.688(9) 1 d DG . P A 1
H78A H 0.631542 0.113966 0.954764 0.309 Uiso 0.688(9) 1 calc R U P A 1
C77A C 0.7006(6) 0.1836(7) 1.0325(8) 0.257(5) Uani 0.688(9) 1 d DG . P A 1
H77A H 0.682608 0.182477 1.070010 0.309 Uiso 0.688(9) 1 calc R U P A 1
C76A C 0.7580(6) 0.2263(6) 1.0454(7) 0.257(5) Uani 0.688(9) 1 d DG . P A 1
H76A H 0.778504 0.253717 1.091612 0.309 Uiso 0.688(9) 1 calc R U P A 1
C74A C 0.7849(5) 0.2279(6) 0.9893(9) 0.257(5) Uani 0.688(9) 1 d DG . P A 1
H74A H 0.823335 0.256448 0.997969 0.309 Uiso 0.688(9) 1 calc R U P A 1
C79B C 0.7087(14) 0.2051(15) 1.0678(18) 0.257(5) Uani 0.312(9) 1 d D . P A 2
H79D H 0.733257 0.234092 1.114345 0.386 Uiso 0.312(9) 1 calc R U P A 2
H79E H 0.701171 0.158496 1.083885 0.386 Uiso 0.312(9) 1 calc R U P A 2
H79F H 0.664412 0.226705 1.034699 0.386 Uiso 0.312(9) 1 calc R U P A 2
C77B C 0.7354(16) 0.1759(15) 0.8709(14) 0.257(5) Uani 0.312(9) 1 d DG . P A 2
H77B H 0.731047 0.167970 0.819538 0.309 Uiso 0.312(9) 1 calc R U P A 2
C76B C 0.6907(12) 0.1417(13) 0.8964(18) 0.257(5) Uani 0.312(9) 1 d DG . P A 2
H76B H 0.656362 0.110886 0.862072 0.309 Uiso 0.312(9) 1 calc R U P A 2
C75B C 0.6972(12) 0.1534(14) 0.973(2) 0.257(5) Uani 0.312(9) 1 d DG . P A 2
H75B H 0.667235 0.130552 0.990298 0.309 Uiso 0.312(9) 1 calc R U P A 2
C73B C 0.7484(16) 0.1994(15) 1.0246(16) 0.257(5) Uani 0.312(9) 1 d DG . P A 2
C74B C 0.7932(13) 0.2336(13) 0.9991(19) 0.257(5) Uani 0.312(9) 1 d DG . P A 2
H74B H 0.827476 0.264384 1.033456 0.309 Uiso 0.312(9) 1 calc R U P A 2
C78B C 0.7867(13) 0.2218(13) 0.922(2) 0.257(5) Uani 0.312(9) 1 d DG . P A 2
H78B H 0.816605 0.244720 0.905231 0.309 Uiso 0.312(9) 1 calc R U P A 2
H9 H 0.1093(11) 0.279(2) 0.373(2) 0.158(18) Uiso 1 1 d D . . . .
H6 H 0.3434(9) 0.274(2) 0.720(2) 0.20(2) Uiso 1 1 d D . . . .


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 C6 1.826(3) . ?
Ni1 C4 2.070(4) . ?
Ni1 C1 2.106(4) . ?
Ni1 C5 2.114(4) . ?
Ni1 C3 2.128(4) . ?
Ni1 C2 2.150(4) . ?
Ni2 C42 1.831(3) . ?
Ni2 C40 2.091(4) . ?
Ni2 C38 2.124(4) . ?
Ni2 C41 2.126(4) . ?
Ni2 C37 2.163(4) . ?
N1 C6 1.351(4) . ?
N1 C9 1.427(4) . ?
N1 C7 1.478(4) . ?
N2 C6 1.361(4) . ?
N2 C22 1.425(4) . ?
N2 C8 1.486(4) . ?
N3 C42 1.352(4) . ?
N3 C45 1.438(4) . ?
N3 C43 1.471(4) . ?
N4 C42 1.364(4) . ?
N4 C58 1.425(4) . ?
N4 C44 1.474(3) . ?
C1 C2 1.388(7) . ?
C1 C5 1.433(7) . ?
C2 C3 1.366(6) . ?
C3 C4 1.408(6) . ?
C4 C5 1.396(7) . ?
C7 C15 1.504(4) . ?
C7 C8 1.553(4) . ?
C8 C17 1.515(5) . ?
C9 C14 1.398(5) . ?
C9 C10 1.400(5) . ?
C10 C11 1.383(5) . ?
C10 C28 1.518(5) . ?
C11 C12 1.362(6) . ?
C12 C13 1.376(6) . ?
C12 C29 1.520(6) . ?
C13 C14 1.385(5) . ?
C14 C30 1.505(5) . ?
C15 C18 1.366(4) . ?
C15 C16 1.403(4) . ?
C16 C17 1.402(4) . ?
C16 C21 1.403(5) . ?
C17 C31 1.360(5) . ?
C18 C19 1.407(5) . ?
C19 C20 1.363(5) . ?
C20 C21 1.419(5) . ?
C21 C32 1.410(5) . ?
C22 C23 1.378(5) . ?
C22 C27 1.403(5) . ?
C23 C24 1.395(6) . ?
C23 C34 1.501(6) . ?
C24 C25 1.385(7) . ?
C25 C26 1.363(7) . ?
C25 C35 1.540(7) . ?
C26 C27 1.381(6) . ?
C27 C36 1.500(6) . ?
C31 C33 1.396(6) . ?
C32 C33 1.367(6) . ?
C37 C38 1.359(6) . ?
C37 C41 1.384(7) . ?
C38 C39 1.389(7) . ?
C39 C40 1.383(7) . ?
C40 C41 1.400(7) . ?
C43 C51 1.508(4) . ?
C43 C44 1.560(4) . ?
C44 C53 1.514(4) . ?
C45 C46 1.385(4) . ?
C45 C50 1.395(4) . ?
C46 C47 1.389(5) . ?
C46 C64 1.507(5) . ?
C47 C48 1.365(5) . ?
C48 C49 1.373(5) . ?
C48 C65 1.516(5) . ?
C49 C50 1.391(5) . ?
C50 C66 1.504(5) . ?
C51 C54 1.359(4) . ?
C51 C52 1.403(4) . ?
C52 C53 1.402(4) . ?
C52 C57 1.406(4) . ?
C53 C67 1.370(4) . ?
C54 C55 1.407(5) . ?
C55 C56 1.361(5) . ?
C56 C57 1.416(5) . ?
C57 C68 1.398(5) . ?
C58 C59 1.387(4) . ?
C58 C63 1.399(4) . ?
C59 C60 1.392(5) . ?
C59 C70 1.493(5) . ?
C60 C61 1.375(6) . ?
C61 C62 1.366(6) . ?
C61 C71 1.531(5) . ?
C62 C63 1.401(5) . ?
C63 C72 1.496(5) . ?
C67 C69 1.406(5) . ?
C68 C69 1.377(5) . ?
C79A C73A 1.42(2) . ?
C73A C75A 1.3900 . ?
C73A C74A 1.3900 . ?
C75A C78A 1.3900 . ?
C78A C77A 1.3900 . ?
C77A C76A 1.3900 . ?
C76A C74A 1.3900 . ?
C79B C73B 1.40(3) . ?
C79B C75B 1.93(5) . ?
C77B C76B 1.3900 . ?
C77B C78B 1.3900 . ?
C76B C75B 1.3900 . ?
C75B C73B 1.3900 . ?
C73B C74B 1.3900 . ?
C74B C78B 1.3900 . ?

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
C6 Ni1 C4 168.63(18) . . ?
C6 Ni1 C1 112.28(17) . . ?
C4 Ni1 C1 65.48(19) . . ?
C6 Ni1 C5 132.1(2) . . ?
C4 Ni1 C5 38.95(18) . . ?
C1 Ni1 C5 39.7(2) . . ?
C6 Ni1 C3 151.24(17) . . ?
C4 Ni1 C3 39.15(16) . . ?
C1 Ni1 C3 63.9(2) . . ?
C5 Ni1 C3 64.89(19) . . ?
C6 Ni1 C2 121.46(16) . . ?
C4 Ni1 C2 64.34(17) . . ?
C1 Ni1 C2 38.04(19) . . ?
C5 Ni1 C2 64.7(2) . . ?
C3 Ni1 C2 37.22(16) . . ?
C42 Ni2 C40 140.4(2) . . ?
C42 Ni2 C38 144.7(2) . . ?
C40 Ni2 C38 63.9(2) . . ?
C42 Ni2 C41 116.48(17) . . ?
C40 Ni2 C41 38.8(2) . . ?
C38 Ni2 C41 63.4(2) . . ?
C42 Ni2 C37 119.58(15) . . ?
C40 Ni2 C37 63.31(18) . . ?
C38 Ni2 C37 36.94(17) . . ?
C41 Ni2 C37 37.63(18) . . ?
C6 N1 C9 124.2(3) . . ?
C6 N1 C7 114.6(3) . . ?
C9 N1 C7 120.8(2) . . ?
C6 N2 C22 124.0(3) . . ?
C6 N2 C8 113.9(2) . . ?
C22 N2 C8 122.1(3) . . ?
C42 N3 C45 124.5(2) . . ?
C42 N3 C43 114.9(2) . . ?
C45 N3 C43 120.4(2) . . ?
C42 N4 C58 124.5(2) . . ?
C42 N4 C44 114.2(2) . . ?
C58 N4 C44 121.0(2) . . ?
C2 C1 C5 108.0(5) . . ?
C2 C1 Ni1 72.7(3) . . ?
C5 C1 Ni1 70.4(3) . . ?
C3 C2 C1 109.0(5) . . ?
C3 C2 Ni1 70.5(2) . . ?
C1 C2 Ni1 69.3(3) . . ?
C2 C3 C4 108.3(4) . . ?
C2 C3 Ni1 72.3(2) . . ?
C4 C3 Ni1 68.2(2) . . ?
C5 C4 C3 108.6(4) . . ?
C5 C4 Ni1 72.2(2) . . ?
C3 C4 Ni1 72.6(2) . . ?
C4 C5 C1 106.0(5) . . ?
C4 C5 Ni1 68.9(3) . . ?
C1 C5 Ni1 69.9(3) . . ?
N1 C6 N2 107.0(3) . . ?
N1 C6 Ni1 126.5(2) . . ?
N2 C6 Ni1 126.4(2) . . ?
N1 C7 C15 115.0(3) . . ?
N1 C7 C8 102.3(2) . . ?
C15 C7 C8 105.3(3) . . ?
N2 C8 C17 114.4(3) . . ?
N2 C8 C7 102.2(2) . . ?
C17 C8 C7 105.1(3) . . ?
C14 C9 C10 121.1(3) . . ?
C14 C9 N1 120.6(3) . . ?
C10 C9 N1 118.3(3) . . ?
C11 C10 C9 118.3(4) . . ?
C11 C10 C28 121.3(4) . . ?
C9 C10 C28 120.3(3) . . ?
C12 C11 C10 122.1(4) . . ?
C11 C12 C13 118.4(4) . . ?
C11 C12 C29 120.6(5) . . ?
C13 C12 C29 121.0(5) . . ?
C12 C13 C14 123.0(4) . . ?
C13 C14 C9 117.0(4) . . ?
C13 C14 C30 120.8(4) . . ?
C9 C14 C30 122.1(3) . . ?
C18 C15 C16 119.3(3) . . ?
C18 C15 C7 132.5(3) . . ?
C16 C15 C7 108.2(3) . . ?
C17 C16 C21 123.5(3) . . ?
C17 C16 C15 113.4(3) . . ?
C21 C16 C15 123.1(3) . . ?
C31 C17 C16 118.6(3) . . ?
C31 C17 C8 133.6(3) . . ?
C16 C17 C8 107.9(3) . . ?
C15 C18 C19 118.4(3) . . ?
C20 C19 C18 122.9(4) . . ?
C19 C20 C21 120.0(4) . . ?
C16 C21 C32 115.9(4) . . ?
C16 C21 C20 116.3(3) . . ?
C32 C21 C20 127.7(4) . . ?
C23 C22 C27 122.0(4) . . ?
C23 C22 N2 119.9(3) . . ?
C27 C22 N2 118.1(3) . . ?
C22 C23 C24 117.6(4) . . ?
C22 C23 C34 121.6(4) . . ?
C24 C23 C34 120.7(4) . . ?
C25 C24 C23 121.9(5) . . ?
C26 C25 C24 118.3(5) . . ?
C26 C25 C35 122.5(7) . . ?
C24 C25 C35 119.2(6) . . ?
C25 C26 C27 122.8(5) . . ?
C26 C27 C22 117.4(4) . . ?
C26 C27 C36 120.2(4) . . ?
C22 C27 C36 122.4(3) . . ?
C17 C31 C33 119.2(4) . . ?
C33 C32 C21 120.2(4) . . ?
C32 C33 C31 122.6(4) . . ?
C38 C37 C41 109.0(5) . . ?
C38 C37 Ni2 70.0(2) . . ?
C41 C37 Ni2 69.8(2) . . ?
C37 C38 C39 108.7(5) . . ?
C37 C38 Ni2 73.1(2) . . ?
C39 C38 Ni2 68.1(2) . . ?
C40 C39 C38 107.1(5) . . ?
C39 C40 C41 108.3(5) . . ?
C39 C40 Ni2 69.3(3) . . ?
C41 C40 Ni2 72.0(3) . . ?
C37 C41 C40 106.7(5) . . ?
C37 C41 Ni2 72.6(3) . . ?
C40 C41 Ni2 69.2(3) . . ?
N3 C42 N4 106.6(2) . . ?
N3 C42 Ni2 127.2(2) . . ?
N4 C42 Ni2 126.1(2) . . ?
N3 C43 C51 114.4(2) . . ?
N3 C43 C44 101.9(2) . . ?
C51 C43 C44 105.3(2) . . ?
N4 C44 C53 114.7(2) . . ?
N4 C44 C43 102.3(2) . . ?
C53 C44 C43 104.7(2) . . ?
C46 C45 C50 121.5(3) . . ?
C46 C45 N3 118.2(3) . . ?
C50 C45 N3 120.2(3) . . ?
C45 C46 C47 118.0(3) . . ?
C45 C46 C64 121.8(3) . . ?
C47 C46 C64 120.2(3) . . ?
C48 C47 C46 122.4(3) . . ?
C47 C48 C49 118.1(3) . . ?
C47 C48 C65 121.0(4) . . ?
C49 C48 C65 120.9(4) . . ?
C48 C49 C50 122.6(3) . . ?
C49 C50 C45 117.3(3) . . ?
C49 C50 C66 120.1(3) . . ?
C45 C50 C66 122.6(3) . . ?
C54 C51 C52 119.2(3) . . ?
C54 C51 C43 132.6(3) . . ?
C52 C51 C43 108.2(3) . . ?
C53 C52 C51 113.3(3) . . ?
C53 C52 C57 122.9(3) . . ?
C51 C52 C57 123.8(3) . . ?
C67 C53 C52 119.4(3) . . ?
C67 C53 C44 132.2(3) . . ?
C52 C53 C44 108.4(3) . . ?
C51 C54 C55 118.6(3) . . ?
C56 C55 C54 122.2(4) . . ?
C55 C56 C57 121.3(3) . . ?
C68 C57 C52 116.5(3) . . ?
C68 C57 C56 128.7(4) . . ?
C52 C57 C56 114.9(3) . . ?
C59 C58 C63 122.2(3) . . ?
C59 C58 N4 119.8(3) . . ?
C63 C58 N4 118.0(3) . . ?
C58 C59 C60 117.1(3) . . ?
C58 C59 C70 122.9(3) . . ?
C60 C59 C70 120.0(3) . . ?
C61 C60 C59 123.1(4) . . ?
C62 C61 C60 118.0(4) . . ?
C62 C61 C71 121.9(5) . . ?
C60 C61 C71 120.0(5) . . ?
C61 C62 C63 122.5(4) . . ?
C58 C63 C62 117.1(3) . . ?
C58 C63 C72 121.9(3) . . ?
C62 C63 C72 120.9(3) . . ?
C53 C67 C69 118.3(3) . . ?
C69 C68 C57 120.6(3) . . ?
C68 C69 C67 122.3(3) . . ?
C75A C73A C74A 120.0 . . ?
C75A C73A C79A 112.4(12) . . ?
C74A C73A C79A 127.5(12) . . ?
C73A C75A C78A 120.0 . . ?
C77A C78A C75A 120.0 . . ?
C78A C77A C76A 120.0 . . ?
C74A C76A C77A 120.0 . . ?
C76A C74A C73A 120.0 . . ?
C73B C79B C75B 46.1(13) . . ?
C76B C77B C78B 120.0 . . ?
C75B C76B C77B 120.0 . . ?
C76B C75B C73B 120.0 . . ?
C76B C75B C79B 158.8(15) . . ?
C73B C75B C79B 46.6(12) . . ?
C75B C73B C74B 120.0 . . ?
C75B C73B C79B 87(2) . . ?
C74B C73B C79B 146(2) . . ?
C78B C74B C73B 120.0 . . ?
C74B C78B C77B 120.0 . . ?

# start Validation Reply Form
_vrf_PLAT250_SR2744_4_0ma_a      
;
PROBLEM: Large U3/U1 Ratio for <U(i,j)> Tensor(Resd    3)        4.8 Note  
RESPONSE: This results from disordered toluene molecule. The anisotropic displacement 
parameters were set to be equal using the EADP command.
;
_vrf_PLAT910_SR2744_4_0ma_a      
;
PROBLEM: Missing FCF Reflection(s) Below Theta(Min)[Deg]=       2.44 Note  
RESPONSE: These reflections were omitted.
;
# end Validation Reply Form
