# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_Complex2
_database_code_depnum_ccdc_archive 'CCDC 2162128'
loop_
_audit_author_name
_audit_author_address
'Narottam Mukhopadhyay'
;IISER Kolkata
India
;
_audit_update_record             
;
2022-03-25 deposited with the CCDC.	2022-04-22 downloaded from the CCDC.
;
_audit_creation_date             2022-03-25
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            2
_chemical_name_systematic        '[Ni(L2)](SbF6)'
_chemical_formula_moiety         'F6 Sb, C26 H28 N3 Ni O2, 0.5[CH2Cl2]'
_chemical_formula_sum            'C26.50 H29 Cl F6 N3 Ni O2 Sb'
_chemical_formula_weight         751.44
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   8.0860(7)
_cell_length_b                   12.2357(10)
_cell_length_c                   15.7588(13)
_cell_angle_alpha                67.728(3)
_cell_angle_beta                 81.980(3)
_cell_angle_gamma                86.088(3)
_cell_volume                     1428.5(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9927
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.025
_cell_measurement_theta_min      2.752
_shelx_estimated_absorpt_T_max   0.917
_shelx_estimated_absorpt_T_min   0.719
_exptl_absorpt_coefficient_mu    1.767
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5611
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1610 before and 0.0643 after correction.
The Ratio of minimum to maximum transmission is 0.7524.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic dark red'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.747
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             750
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   0.746
_exptl_transmission_factor_min   0.561
_diffrn_reflns_av_R_equivalents  0.0290
_diffrn_reflns_av_unetI/netI     0.0414
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            11027
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.025
_diffrn_reflns_theta_max         25.025
_diffrn_reflns_theta_min         2.752
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 7.9580
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4526
_reflns_number_total             5039
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       'SAINT V8.38A (Bruker, 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.396
_refine_diff_density_min         -0.622
_refine_diff_density_rms         0.074
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     358
_refine_ls_number_reflns         5039
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0296
_refine_ls_R_factor_gt           0.0246
_refine_ls_restrained_S_all      1.049
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0133P)²+0.9465P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0566
_refine_ls_wR_factor_ref         0.0597
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C10(H10), C16(H16), C11(H11), C1(H1), C4(H4), C9(H9), C8(H8), C14(H14),
 C3(H3), C2(H2)
2.b Idealised Me refined as rotating group:
 C24(H24A,H24B,H24C), C22(H22A,H22B,H22C), C20(H20A,H20B,H20C), C19(H19A,H19B,
 H19C), C21(H21A,H21B,H21C), C23(H23A,H23B,H23C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sb1 Sb 0.64684(2) -0.05392(2) 0.71422(2) 0.01745(6) Uani 1 1 d . . . . .
Ni1 Ni 0.84589(4) 0.40103(3) 0.47663(2) 0.01385(8) Uani 1 1 d . . . . .
F1 F 0.79277(19) -0.06753(14) 0.80038(11) 0.0272(4) Uani 1 1 d . . . . .
F5 F 0.6019(2) -0.21585(13) 0.77082(11) 0.0273(4) Uani 1 1 d . . . . .
F4 F 0.5021(2) -0.03841(14) 0.62652(11) 0.0274(4) Uani 1 1 d . . . . .
F3 F 0.8237(2) -0.08344(16) 0.63481(12) 0.0331(4) Uani 1 1 d . . . . .
F6 F 0.46564(19) -0.02520(15) 0.79183(12) 0.0309(4) Uani 1 1 d . . . . .
O1 O 0.8702(2) 0.37715(15) 0.36505(12) 0.0170(4) Uani 1 1 d . . . . .
F2 F 0.6866(2) 0.10972(14) 0.65897(12) 0.0323(4) Uani 1 1 d . . . . .
O2 O 0.8947(2) 0.39401(19) 0.72310(13) 0.0278(5) Uani 1 1 d . . . . .
N1 N 0.9729(3) 0.27391(19) 0.54799(15) 0.0173(5) Uani 1 1 d . . . . .
N3 N 0.7160(2) 0.53169(18) 0.41865(14) 0.0131(4) Uani 1 1 d . . . . .
N2 N 0.8116(3) 0.44224(19) 0.57707(14) 0.0163(5) Uani 1 1 d . . . . .
C7 C 0.7095(3) 0.5424(2) 0.56513(17) 0.0160(5) Uani 1 1 d . . . . .
C12 C 0.6543(3) 0.5932(2) 0.47580(17) 0.0141(5) Uani 1 1 d . . . . .
C18 C 0.7913(3) 0.4541(2) 0.30518(17) 0.0153(5) Uani 1 1 d . . . . .
C10 C 0.5001(3) 0.7418(2) 0.52171(18) 0.0202(6) Uani 1 1 d . . . . .
H10 H 0.428718 0.809672 0.508006 0.024 Uiso 1 1 calc R U . . .
C13 C 0.6995(3) 0.5491(2) 0.33109(17) 0.0141(5) Uani 1 1 d . . . . .
C16 C 0.6929(3) 0.5387(2) 0.15904(18) 0.0189(6) Uani 1 1 d . . . . .
H16 H 0.683275 0.537002 0.100159 0.023 Uiso 1 1 calc R U . . .
C5 C 0.9813(3) 0.2744(2) 0.63389(18) 0.0183(6) Uani 1 1 d . . . . .
C11 C 0.5469(3) 0.6930(2) 0.45567(18) 0.0174(6) Uani 1 1 d . . . . .
H11 H 0.506795 0.726534 0.397135 0.021 Uiso 1 1 calc R U . . .
C1 C 1.0501(3) 0.1876(2) 0.52484(19) 0.0209(6) Uani 1 1 d . . . . .
H1 H 1.044572 0.187594 0.465010 0.025 Uiso 1 1 calc R U . . .
C17 C 0.7836(3) 0.4507(2) 0.21479(18) 0.0173(6) Uani 1 1 d . . . . .
C6 C 0.8907(3) 0.3765(2) 0.65166(17) 0.0186(6) Uani 1 1 d . . . . .
C15 C 0.6085(3) 0.6358(2) 0.18018(18) 0.0180(6) Uani 1 1 d . . . . .
C4 C 1.0677(3) 0.1874(2) 0.6968(2) 0.0241(6) Uani 1 1 d . . . . .
H4 H 1.073102 0.189343 0.756088 0.029 Uiso 1 1 calc R U . . .
C25 C 0.8809(3) 0.3556(2) 0.18610(18) 0.0202(6) Uani 1 1 d . . . . .
C9 C 0.5568(3) 0.6926(2) 0.60810(19) 0.0210(6) Uani 1 1 d . . . . .
H9 H 0.523953 0.727777 0.652351 0.025 Uiso 1 1 calc R U . . .
C8 C 0.6601(3) 0.5931(2) 0.63066(18) 0.0194(6) Uani 1 1 d . . . . .
H8 H 0.696922 0.559902 0.690043 0.023 Uiso 1 1 calc R U . . .
C14 C 0.6122(3) 0.6400(2) 0.26517(18) 0.0178(6) Uani 1 1 d . . . . .
H14 H 0.557365 0.702550 0.280281 0.021 Uiso 1 1 calc R U . . .
C3 C 1.1467(3) 0.0973(3) 0.6731(2) 0.0275(7) Uani 1 1 d . . . . .
H3 H 1.205723 0.036096 0.715870 0.033 Uiso 1 1 calc R U . . .
C24 C 0.8357(3) 0.2299(2) 0.2540(2) 0.0258(6) Uani 1 1 d . . . . .
H24A H 0.858431 0.220273 0.315955 0.039 Uiso 1 1 calc R U . . .
H24B H 0.902900 0.172313 0.233929 0.039 Uiso 1 1 calc R U . . .
H24C H 0.716886 0.216896 0.255466 0.039 Uiso 1 1 calc R U . . .
C2 C 1.1380(3) 0.0980(2) 0.5856(2) 0.0245(6) Uani 1 1 d . . . . .
H2 H 1.192108 0.037428 0.567547 0.029 Uiso 1 1 calc R U . . .
C26 C 0.5221(4) 0.7288(2) 0.10396(19) 0.0240(6) Uani 1 1 d . . . . .
C22 C 1.0697(3) 0.3748(3) 0.18079(19) 0.0236(6) Uani 1 1 d . . . . .
H22A H 1.097085 0.456277 0.140148 0.035 Uiso 1 1 calc R U . . .
H22B H 1.133907 0.320176 0.156087 0.035 Uiso 1 1 calc R U . . .
H22C H 1.097789 0.359953 0.242763 0.035 Uiso 1 1 calc R U . . .
C20 C 0.3835(4) 0.6690(3) 0.0791(2) 0.0290(7) Uani 1 1 d . . . . .
H20A H 0.433330 0.606570 0.058503 0.043 Uiso 1 1 calc R U . . .
H20B H 0.327982 0.727927 0.029467 0.043 Uiso 1 1 calc R U . . .
H20C H 0.301574 0.634548 0.133676 0.043 Uiso 1 1 calc R U . . .
C19 C 0.4425(4) 0.8278(3) 0.1328(2) 0.0371(8) Uani 1 1 d . . . . .
H19A H 0.356881 0.795084 0.185874 0.056 Uiso 1 1 calc R U . . .
H19B H 0.390940 0.886375 0.081254 0.056 Uiso 1 1 calc R U . . .
H19C H 0.528308 0.865644 0.150007 0.056 Uiso 1 1 calc R U . . .
C21 C 0.6506(5) 0.7827(3) 0.0184(2) 0.0414(9) Uani 1 1 d . . . . .
H21A H 0.743381 0.814479 0.035349 0.062 Uiso 1 1 calc R U . . .
H21B H 0.597192 0.846437 -0.029358 0.062 Uiso 1 1 calc R U . . .
H21C H 0.693062 0.721558 -0.005428 0.062 Uiso 1 1 calc R U . . .
C23 C 0.8431(4) 0.3653(3) 0.0904(2) 0.0329(7) Uani 1 1 d . . . . .
H23A H 0.723422 0.354149 0.092680 0.049 Uiso 1 1 calc R U . . .
H23B H 0.907014 0.304455 0.072996 0.049 Uiso 1 1 calc R U . . .
H23C H 0.874602 0.443572 0.044636 0.049 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sb1 F1 1.8742(15) . ?
Sb1 F5 1.8767(15) . ?
Sb1 F4 1.8807(15) . ?
Sb1 F3 1.8745(16) . ?
Sb1 F6 1.8766(16) . ?
Sb1 F2 1.8863(16) . ?
Ni1 O1 1.8709(17) . ?
Ni1 N1 1.875(2) . ?
Ni1 N3 1.851(2) . ?
Ni1 N2 1.817(2) . ?
O1 C18 1.263(3) . ?
O2 C6 1.228(3) . ?
N1 C5 1.367(3) . ?
N1 C1 1.333(3) . ?
N3 C12 1.401(3) . ?
N3 C13 1.339(3) . ?
N2 C7 1.396(3) . ?
N2 C6 1.364(3) . ?
C7 C12 1.429(3) . ?
C7 C8 1.396(4) . ?
C12 C11 1.409(4) . ?
C18 C13 1.493(4) . ?
C18 C17 1.450(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.384(4) . ?
C10 C9 1.393(4) . ?
C13 C14 1.427(4) . ?
C16 H16 0.9500 . ?
C16 C17 1.351(4) . ?
C16 C15 1.454(4) . ?
C5 C6 1.503(4) . ?
C5 C4 1.377(4) . ?
C11 H11 0.9500 . ?
C1 H1 0.9500 . ?
C1 C2 1.382(4) . ?
C17 C25 1.534(4) . ?
C15 C14 1.364(4) . ?
C15 C26 1.521(4) . ?
C4 H4 0.9500 . ?
C4 C3 1.384(4) . ?
C25 C24 1.538(4) . ?
C25 C22 1.546(4) . ?
C25 C23 1.539(4) . ?
C9 H9 0.9500 . ?
C9 C8 1.386(4) . ?
C8 H8 0.9500 . ?
C14 H14 0.9500 . ?
C3 H3 0.9500 . ?
C3 C2 1.387(4) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C2 H2 0.9500 . ?
C26 C20 1.548(4) . ?
C26 C19 1.522(4) . ?
C26 C21 1.536(4) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?

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
F1 Sb1 F5 90.67(7) . . ?
F1 Sb1 F4 179.19(7) . . ?
F1 Sb1 F3 90.64(7) . . ?
F1 Sb1 F6 90.89(7) . . ?
F1 Sb1 F2 89.61(7) . . ?
F5 Sb1 F4 90.06(7) . . ?
F5 Sb1 F2 178.47(7) . . ?
F4 Sb1 F2 89.67(7) . . ?
F3 Sb1 F5 90.74(8) . . ?
F3 Sb1 F4 88.98(7) . . ?
F3 Sb1 F6 178.42(7) . . ?
F3 Sb1 F2 90.76(8) . . ?
F6 Sb1 F5 88.82(7) . . ?
F6 Sb1 F4 89.50(7) . . ?
F6 Sb1 F2 89.67(8) . . ?
O1 Ni1 N1 101.03(9) . . ?
N3 Ni1 O1 85.97(8) . . ?
N3 Ni1 N1 173.00(9) . . ?
N2 Ni1 O1 172.86(9) . . ?
N2 Ni1 N1 85.94(9) . . ?
N2 Ni1 N3 87.05(9) . . ?
C18 O1 Ni1 112.17(16) . . ?
C5 N1 Ni1 112.61(18) . . ?
C1 N1 Ni1 128.14(19) . . ?
C1 N1 C5 119.2(2) . . ?
C12 N3 Ni1 113.00(16) . . ?
C13 N3 Ni1 114.35(17) . . ?
C13 N3 C12 132.7(2) . . ?
C7 N2 Ni1 113.76(16) . . ?
C6 N2 Ni1 117.71(18) . . ?
C6 N2 C7 128.5(2) . . ?
N2 C7 C12 113.6(2) . . ?
C8 C7 N2 126.3(2) . . ?
C8 C7 C12 120.1(2) . . ?
N3 C12 C7 112.6(2) . . ?
N3 C12 C11 128.2(2) . . ?
C11 C12 C7 119.2(2) . . ?
O1 C18 C13 117.7(2) . . ?
O1 C18 C17 122.5(2) . . ?
C17 C18 C13 119.8(2) . . ?
C11 C10 H10 119.7 . . ?
C11 C10 C9 120.7(3) . . ?
C9 C10 H10 119.7 . . ?
N3 C13 C18 109.8(2) . . ?
N3 C13 C14 130.3(2) . . ?
C14 C13 C18 119.9(2) . . ?
C17 C16 H16 116.8 . . ?
C17 C16 C15 126.5(2) . . ?
C15 C16 H16 116.8 . . ?
N1 C5 C6 114.4(2) . . ?
N1 C5 C4 121.3(3) . . ?
C4 C5 C6 124.3(2) . . ?
C12 C11 H11 120.2 . . ?
C10 C11 C12 119.6(2) . . ?
C10 C11 H11 120.2 . . ?
N1 C1 H1 119.1 . . ?
N1 C1 C2 121.7(3) . . ?
C2 C1 H1 119.1 . . ?
C18 C17 C25 120.5(2) . . ?
C16 C17 C18 115.3(2) . . ?
C16 C17 C25 124.2(2) . . ?
O2 C6 N2 128.2(3) . . ?
O2 C6 C5 122.6(2) . . ?
N2 C6 C5 109.2(2) . . ?
C16 C15 C26 117.0(2) . . ?
C14 C15 C16 119.2(2) . . ?
C14 C15 C26 123.8(3) . . ?
C5 C4 H4 120.3 . . ?
C5 C4 C3 119.5(3) . . ?
C3 C4 H4 120.3 . . ?
C17 C25 C24 112.3(2) . . ?
C17 C25 C22 108.4(2) . . ?
C17 C25 C23 110.6(2) . . ?
C24 C25 C22 109.6(2) . . ?
C24 C25 C23 107.1(2) . . ?
C23 C25 C22 108.7(2) . . ?
C10 C9 H9 119.4 . . ?
C8 C9 C10 121.2(2) . . ?
C8 C9 H9 119.4 . . ?
C7 C8 H8 120.4 . . ?
C9 C8 C7 119.2(2) . . ?
C9 C8 H8 120.4 . . ?
C13 C14 H14 120.4 . . ?
C15 C14 C13 119.2(2) . . ?
C15 C14 H14 120.4 . . ?
C4 C3 H3 120.6 . . ?
C4 C3 C2 118.8(3) . . ?
C2 C3 H3 120.6 . . ?
C25 C24 H24A 109.5 . . ?
C25 C24 H24B 109.5 . . ?
C25 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C1 C2 C3 119.5(3) . . ?
C1 C2 H2 120.3 . . ?
C3 C2 H2 120.3 . . ?
C15 C26 C20 108.7(2) . . ?
C15 C26 C19 112.4(2) . . ?
C15 C26 C21 109.2(2) . . ?
C19 C26 C20 108.4(3) . . ?
C19 C26 C21 108.6(3) . . ?
C21 C26 C20 109.4(2) . . ?
C25 C22 H22A 109.5 . . ?
C25 C22 H22B 109.5 . . ?
C25 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C26 C20 H20A 109.5 . . ?
C26 C20 H20B 109.5 . . ?
C26 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C26 C19 H19A 109.5 . . ?
C26 C19 H19B 109.5 . . ?
C26 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C26 C21 H21A 109.5 . . ?
C26 C21 H21B 109.5 . . ?
C26 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C25 C23 H23A 109.5 . . ?
C25 C23 H23B 109.5 . . ?
C25 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ni1 O1 C18 C13 1.6(3) . . . . ?
Ni1 O1 C18 C17 -176.63(18) . . . . ?
Ni1 N1 C5 C6 -1.0(3) . . . . ?
Ni1 N1 C5 C4 179.41(19) . . . . ?
Ni1 N1 C1 C2 -179.07(18) . . . . ?
Ni1 N3 C12 C7 1.5(2) . . . . ?
Ni1 N3 C12 C11 -177.3(2) . . . . ?
Ni1 N3 C13 C18 0.9(2) . . . . ?
Ni1 N3 C13 C14 -179.1(2) . . . . ?
Ni1 N2 C7 C12 -0.7(3) . . . . ?
Ni1 N2 C7 C8 179.0(2) . . . . ?
Ni1 N2 C6 O2 174.1(2) . . . . ?
Ni1 N2 C6 C5 -4.7(3) . . . . ?
O1 Ni1 N1 C5 177.26(16) . . . . ?
O1 Ni1 N1 C1 -3.4(2) . . . . ?
O1 Ni1 N3 C12 179.93(16) . . . . ?
O1 Ni1 N3 C13 -0.12(17) . . . . ?
O1 C18 C13 N3 -1.7(3) . . . . ?
O1 C18 C13 C14 178.3(2) . . . . ?
O1 C18 C17 C16 179.4(2) . . . . ?
O1 C18 C17 C25 -3.4(4) . . . . ?
N1 Ni1 O1 C18 179.30(16) . . . . ?
N1 Ni1 N2 C7 -178.67(18) . . . . ?
N1 Ni1 N2 C6 3.55(19) . . . . ?
N1 C5 C6 O2 -175.3(2) . . . . ?
N1 C5 C6 N2 3.6(3) . . . . ?
N1 C5 C4 C3 -0.5(4) . . . . ?
N1 C1 C2 C3 0.0(4) . . . . ?
N3 Ni1 O1 C18 -0.85(16) . . . . ?
N3 Ni1 N2 C7 1.30(17) . . . . ?
N3 Ni1 N2 C6 -176.48(19) . . . . ?
N3 C12 C11 C10 -179.7(2) . . . . ?
N3 C13 C14 C15 -177.4(2) . . . . ?
N2 Ni1 N1 C5 -1.21(17) . . . . ?
N2 Ni1 N1 C1 178.2(2) . . . . ?
N2 Ni1 N3 C12 -1.58(16) . . . . ?
N2 Ni1 N3 C13 178.36(18) . . . . ?
N2 C7 C12 N3 -0.5(3) . . . . ?
N2 C7 C12 C11 178.4(2) . . . . ?
N2 C7 C8 C9 -179.5(2) . . . . ?
C7 N2 C6 O2 -3.3(4) . . . . ?
C7 N2 C6 C5 177.9(2) . . . . ?
C7 C12 C11 C10 1.6(4) . . . . ?
C12 N3 C13 C18 -179.2(2) . . . . ?
C12 N3 C13 C14 0.9(4) . . . . ?
C12 C7 C8 C9 0.3(4) . . . . ?
C18 C13 C14 C15 2.6(4) . . . . ?
C18 C17 C25 C24 56.4(3) . . . . ?
C18 C17 C25 C22 -64.9(3) . . . . ?
C18 C17 C25 C23 176.0(2) . . . . ?
C10 C9 C8 C7 0.7(4) . . . . ?
C13 N3 C12 C7 -178.4(2) . . . . ?
C13 N3 C12 C11 2.8(4) . . . . ?
C13 C18 C17 C16 1.2(3) . . . . ?
C13 C18 C17 C25 178.4(2) . . . . ?
C16 C17 C25 C24 -126.7(3) . . . . ?
C16 C17 C25 C22 112.0(3) . . . . ?
C16 C17 C25 C23 -7.1(4) . . . . ?
C16 C15 C14 C13 0.3(4) . . . . ?
C16 C15 C26 C20 61.6(3) . . . . ?
C16 C15 C26 C19 -178.4(2) . . . . ?
C16 C15 C26 C21 -57.8(3) . . . . ?
C5 N1 C1 C2 0.3(4) . . . . ?
C5 C4 C3 C2 0.8(4) . . . . ?
C11 C10 C9 C8 -0.5(4) . . . . ?
C1 N1 C5 C6 179.5(2) . . . . ?
C1 N1 C5 C4 0.0(4) . . . . ?
C17 C18 C13 N3 176.6(2) . . . . ?
C17 C18 C13 C14 -3.4(3) . . . . ?
C17 C16 C15 C14 -2.7(4) . . . . ?
C17 C16 C15 C26 176.4(2) . . . . ?
C6 N2 C7 C12 176.7(2) . . . . ?
C6 N2 C7 C8 -3.5(4) . . . . ?
C6 C5 C4 C3 180.0(2) . . . . ?
C15 C16 C17 C18 1.8(4) . . . . ?
C15 C16 C17 C25 -175.2(2) . . . . ?
C4 C5 C6 O2 4.2(4) . . . . ?
C4 C5 C6 N2 -176.9(2) . . . . ?
C4 C3 C2 C1 -0.6(4) . . . . ?
C9 C10 C11 C12 -0.7(4) . . . . ?
C8 C7 C12 N3 179.7(2) . . . . ?
C8 C7 C12 C11 -1.4(3) . . . . ?
C14 C15 C26 C20 -119.3(3) . . . . ?
C14 C15 C26 C19 0.7(4) . . . . ?
C14 C15 C26 C21 121.4(3) . . . . ?
C26 C15 C14 C13 -178.8(2) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 45 electrons were 
found in a volume of 144Å³ in 1 void per unit cell. 
This is consistent with the presence of 
0.5[CH2Cl2] per Formula Unit 
which account for 42 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.000 144.5 44.8 '1 CH2Cl2'
2 0.400 0.417 0.067 7.3 0.0 ?
3 0.600 0.583 0.933 7.3 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: CH2Cl2'
_chemical_properties_physical    Moisture-sensitive
####################################################################### 
# 
# 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_Complex1
_database_code_depnum_ccdc_archive 'CCDC 2162127'
loop_
_audit_author_name
_audit_author_address
'Narottam Mukhopadhyay'
;IISER Kolkata
India
;
_audit_update_record             
;
2022-04-04 deposited with the CCDC.	2022-04-22 downloaded from the CCDC.
;
_audit_creation_date             2022-03-30
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            1
_chemical_name_systematic        '[Ni(L2)]'
_chemical_formula_moiety         'C26 H28 N3 Ni O2, 0.5(C4 H6 N2)'
_chemical_formula_sum            'C28 H31 N4 Ni O2'
_chemical_formula_weight         514.28
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'

_cell_length_a                   13.2969(15)
_cell_length_b                   6.7069(8)
_cell_length_c                   27.780(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2477.4(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5432
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.76
_cell_measurement_theta_min      2.68
_shelx_estimated_absorpt_T_max   0.960
_shelx_estimated_absorpt_T_min   0.854
_exptl_absorpt_coefficient_mu    0.816
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6882
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1014 before and 0.0688 after correction.
The Ratio of minimum to maximum transmission is 0.9229.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic dark purple'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    purple
_exptl_crystal_density_diffrn    1.379
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1084
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   0.746
_exptl_transmission_factor_min   0.688
_diffrn_reflns_av_R_equivalents  0.0832
_diffrn_reflns_av_unetI/netI     0.0358
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            29553
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         3.064
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1897
_reflns_number_total             2380
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       'SAINT V8.38A (Bruker, 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.386
_refine_diff_density_min         -0.402
_refine_diff_density_rms         0.060
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     222
_refine_ls_number_reflns         2380
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0498
_refine_ls_R_factor_gt           0.0327
_refine_ls_restrained_S_all      1.059
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0232P)²+2.4559P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0689
_refine_ls_wR_factor_ref         0.0798
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: H25A(0.5) H25B(0.5) H25C(0.5)
3.a Aromatic/amide H refined with riding coordinates:
 C16(H16), C8(H8), C14(H14), C11(H11), C9(H9), C4(H4), C1(H1), C10(H10),
 C3(H3), C2(H2)
3.b Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C), C25(H25A,H25B,H25C), C19(H19A,H19B,H19C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.35345(3) 0.750000 0.49663(2) 0.01595(13) Uani 1 2 d S T P . .
O1 O 0.23166(15) 0.750000 0.52900(7) 0.0183(5) Uani 1 2 d S T P . .
O2 O 0.56525(18) 0.750000 0.39749(8) 0.0299(6) Uani 1 2 d S T P . .
N3 N 0.41488(19) 0.750000 0.55525(9) 0.0166(6) Uani 1 2 d S T P . .
N2 N 0.47966(19) 0.750000 0.47071(9) 0.0176(6) Uani 1 2 d S T P . .
N1 N 0.3085(2) 0.750000 0.43229(9) 0.0187(6) Uani 1 2 d S T P . .
C13 C 0.3487(2) 0.750000 0.59311(11) 0.0146(6) Uani 1 2 d S T P . .
C12 C 0.5197(2) 0.750000 0.55330(12) 0.0175(7) Uani 1 2 d S T P . .
C15 C 0.2909(2) 0.750000 0.67578(11) 0.0176(7) Uani 1 2 d S T P . .
C18 C 0.2463(2) 0.750000 0.57609(11) 0.0148(7) Uani 1 2 d S T P . .
C17 C 0.1665(2) 0.750000 0.60984(11) 0.0145(7) Uani 1 2 d S T P . .
C7 C 0.5565(2) 0.750000 0.50491(12) 0.0196(7) Uani 1 2 d S T P . .
C16 C 0.1908(2) 0.750000 0.65817(11) 0.0155(7) Uani 1 2 d S T P . .
H16 H 0.137408 0.750000 0.680905 0.019 Uiso 1 2 calc R U P . .
C5 C 0.3853(2) 0.750000 0.40008(12) 0.0201(7) Uani 1 2 d S T P . .
C8 C 0.6598(2) 0.750000 0.49582(13) 0.0233(7) Uani 1 2 d S T P . .
H8 H 0.684320 0.750000 0.463690 0.028 Uiso 1 2 calc R U P . .
C14 C 0.3682(2) 0.750000 0.64279(11) 0.0173(7) Uani 1 2 d S T P . .
H14 H 0.435828 0.750000 0.653822 0.021 Uiso 1 2 calc R U P . .
C11 C 0.5890(2) 0.750000 0.59119(13) 0.0218(7) Uani 1 2 d S T P . .
H11 H 0.566006 0.750000 0.623563 0.026 Uiso 1 2 calc R U P . .
C9 C 0.7261(2) 0.750000 0.53430(13) 0.0263(8) Uani 1 2 d S T P . .
H9 H 0.796479 0.750000 0.528280 0.032 Uiso 1 2 calc R U P . .
C23 C 0.0570(2) 0.750000 0.59242(11) 0.0191(7) Uani 1 2 d S T P . .
C24 C 0.3149(3) 0.750000 0.72986(12) 0.0235(8) Uani 1 2 d S T P . .
C6 C 0.4887(2) 0.750000 0.42222(12) 0.0199(7) Uani 1 2 d S T P . .
C4 C 0.3684(3) 0.750000 0.35111(12) 0.0241(8) Uani 1 2 d S T P . .
H4 H 0.423367 0.750000 0.329243 0.029 Uiso 1 2 calc R U P . .
C1 C 0.2135(2) 0.750000 0.41602(11) 0.0207(7) Uani 1 2 d S T P . .
H1 H 0.159653 0.750000 0.438488 0.025 Uiso 1 2 calc R U P . .
C10 C 0.6918(2) 0.750000 0.58141(13) 0.0249(8) Uani 1 2 d S T P . .
H10 H 0.738708 0.750000 0.607212 0.030 Uiso 1 2 calc R U P . .
C22 C 0.03647(17) 0.5623(4) 0.56222(9) 0.0271(6) Uani 1 1 d . . . . .
H22A H 0.084341 0.556164 0.535439 0.041 Uiso 1 1 calc R U . . .
H22B H -0.032230 0.567547 0.549502 0.041 Uiso 1 1 calc R U . . .
H22C H 0.044176 0.443641 0.582460 0.041 Uiso 1 1 calc R U . . .
C3 C 0.2707(3) 0.750000 0.33419(12) 0.0283(8) Uani 1 2 d S T P . .
H3 H 0.257499 0.750000 0.300580 0.034 Uiso 1 2 calc R U P . .
C20 C 0.2202(3) 0.750000 0.76113(13) 0.0329(9) Uani 1 2 d S T P . .
C25 C 0.7702(3) 0.750000 0.35894(12) 0.0259(8) Uani 1 2 d S T P . .
H25A H 0.794721 0.688082 0.388654 0.039 Uiso 0.5 1 calc R U P A -1
H25B H 0.712527 0.674383 0.346704 0.039 Uiso 0.5 1 calc R U P A -1
H25C H 0.749531 0.887534 0.365590 0.039 Uiso 0.5 1 calc R U P A -1
C2 C 0.1920(3) 0.750000 0.36702(12) 0.0255(8) Uani 1 2 d S T P . .
H2 H 0.124305 0.750000 0.356150 0.031 Uiso 1 2 calc R U P . .
C19 C 0.37730(19) 0.9369(4) 0.74191(8) 0.0306(6) Uani 1 1 d . . . . .
H19A H 0.440900 0.932949 0.724115 0.046 Uiso 1 1 calc R U . . .
H19B H 0.391183 0.940172 0.776549 0.046 Uiso 1 1 calc R U . . .
H19C H 0.339507 1.056436 0.732743 0.046 Uiso 1 1 calc R U . . .
C21 C -0.0175(3) 0.750000 0.63425(13) 0.0285(9) Uani 1 2 d S T P . .
C26 C 0.8502(3) 0.750000 0.32303(15) 0.0359(9) Uani 1 2 d S T P . .
N4 N 0.9119(3) 0.750000 0.29460(16) 0.0682(14) Uani 1 2 d S T P . .
H21A H -0.0095(17) 0.870(4) 0.6554(9) 0.031(7) Uiso 1 1 d . . . . .
H20A H 0.1779(18) 0.872(4) 0.7551(9) 0.038(7) Uiso 1 1 d . . . . .
H20B H 0.244(3) 0.750000 0.7959(14) 0.039(11) Uiso 1 2 d S . P . .
H21B H -0.085(3) 0.750000 0.6213(14) 0.047(12) Uiso 1 2 d S . P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 O1 1.852(2) . ?
Ni1 N3 1.822(3) . ?
Ni1 N2 1.826(3) . ?
Ni1 N1 1.885(3) . ?
O1 C18 1.323(4) . ?
O2 C6 1.228(4) . ?
N3 C13 1.371(4) . ?
N3 C12 1.395(4) . ?
N2 C7 1.395(4) . ?
N2 C6 1.352(4) . ?
N1 C5 1.358(4) . ?
N1 C1 1.341(4) . ?
C13 C18 1.442(4) . ?
C13 C14 1.404(4) . ?
C12 C7 1.430(4) . ?
C12 C11 1.399(4) . ?
C15 C16 1.418(4) . ?
C15 C14 1.377(4) . ?
C15 C24 1.536(4) . ?
C18 C17 1.416(4) . ?
C17 C16 1.381(4) . ?
C17 C23 1.534(4) . ?
C7 C8 1.397(4) . ?
C16 H16 0.9500 . ?
C5 C6 1.506(5) . ?
C5 C4 1.379(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.386(5) . ?
C14 H14 0.9500 . ?
C11 H11 0.9500 . ?
C11 C10 1.394(5) . ?
C9 H9 0.9500 . ?
C9 C10 1.386(5) . ?
C23 C22 1.537(3) 7_575 ?
C23 C22 1.537(3) . ?
C23 C21 1.527(5) . ?
C24 C20 1.530(5) . ?
C24 C19 1.540(3) 7_575 ?
C24 C19 1.540(3) . ?
C4 H4 0.9500 . ?
C4 C3 1.382(5) . ?
C1 H1 0.9500 . ?
C1 C2 1.391(4) . ?
C10 H10 0.9500 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C3 H3 0.9500 . ?
C3 C2 1.387(5) . ?
C20 H20A 1.01(2) . ?
C20 H20A 1.01(2) 7_575 ?
C20 H20B 1.01(4) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C25 C26 1.458(5) . ?
C2 H2 0.9500 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C21 H21A 1.00(3) . ?
C21 H21A 1.00(2) 7_575 ?
C21 H21B 0.97(4) . ?
C26 N4 1.139(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Ni1 N1 100.54(10) . . ?
N3 Ni1 O1 87.59(10) . . ?
N3 Ni1 N2 86.59(11) . . ?
N3 Ni1 N1 171.86(11) . . ?
N2 Ni1 O1 174.18(11) . . ?
N2 Ni1 N1 85.28(12) . . ?
C18 O1 Ni1 110.59(18) . . ?
C13 N3 Ni1 113.5(2) . . ?
C13 N3 C12 132.1(3) . . ?
C12 N3 Ni1 114.4(2) . . ?
C7 N2 Ni1 113.9(2) . . ?
C6 N2 Ni1 118.3(2) . . ?
C6 N2 C7 127.8(3) . . ?
C5 N1 Ni1 112.7(2) . . ?
C1 N1 Ni1 128.2(2) . . ?
C1 N1 C5 119.1(3) . . ?
N3 C13 C18 110.8(3) . . ?
N3 C13 C14 129.4(3) . . ?
C14 C13 C18 119.8(3) . . ?
N3 C12 C7 112.2(3) . . ?
N3 C12 C11 129.0(3) . . ?
C11 C12 C7 118.8(3) . . ?
C16 C15 C24 122.2(3) . . ?
C14 C15 C16 118.1(3) . . ?
C14 C15 C24 119.7(3) . . ?
O1 C18 C13 117.6(3) . . ?
O1 C18 C17 123.0(3) . . ?
C17 C18 C13 119.4(3) . . ?
C18 C17 C23 120.1(3) . . ?
C16 C17 C18 118.0(3) . . ?
C16 C17 C23 121.9(3) . . ?
N2 C7 C12 112.9(3) . . ?
N2 C7 C8 126.7(3) . . ?
C8 C7 C12 120.4(3) . . ?
C15 C16 H16 118.2 . . ?
C17 C16 C15 123.7(3) . . ?
C17 C16 H16 118.2 . . ?
N1 C5 C6 114.7(3) . . ?
N1 C5 C4 121.9(3) . . ?
C4 C5 C6 123.5(3) . . ?
C7 C8 H8 120.4 . . ?
C9 C8 C7 119.1(3) . . ?
C9 C8 H8 120.4 . . ?
C13 C14 H14 119.5 . . ?
C15 C14 C13 121.1(3) . . ?
C15 C14 H14 119.5 . . ?
C12 C11 H11 120.0 . . ?
C10 C11 C12 120.0(3) . . ?
C10 C11 H11 120.0 . . ?
C8 C9 H9 119.4 . . ?
C8 C9 C10 121.3(3) . . ?
C10 C9 H9 119.4 . . ?
C17 C23 C22 109.93(17) . . ?
C17 C23 C22 109.94(17) . 7_575 ?
C22 C23 C22 109.9(3) . 7_575 ?
C21 C23 C17 112.1(3) . . ?
C21 C23 C22 107.44(18) . 7_575 ?
C21 C23 C22 107.44(18) . . ?
C15 C24 C19 108.95(18) . 7_575 ?
C15 C24 C19 108.95(18) . . ?
C20 C24 C15 112.6(3) . . ?
C20 C24 C19 108.66(19) . 7_575 ?
C20 C24 C19 108.66(19) . . ?
C19 C24 C19 109.0(3) 7_575 . ?
O2 C6 N2 129.1(3) . . ?
O2 C6 C5 121.9(3) . . ?
N2 C6 C5 109.0(3) . . ?
C5 C4 H4 120.4 . . ?
C5 C4 C3 119.2(3) . . ?
C3 C4 H4 120.4 . . ?
N1 C1 H1 119.2 . . ?
N1 C1 C2 121.5(3) . . ?
C2 C1 H1 119.2 . . ?
C11 C10 H10 119.8 . . ?
C9 C10 C11 120.5(3) . . ?
C9 C10 H10 119.8 . . ?
C23 C22 H22A 109.5 . . ?
C23 C22 H22B 109.5 . . ?
C23 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C4 C3 H3 120.5 . . ?
C4 C3 C2 119.0(3) . . ?
C2 C3 H3 120.5 . . ?
C24 C20 H20A 111.3(15) . 7_575 ?
C24 C20 H20A 111.3(15) . . ?
C24 C20 H20B 107(2) . . ?
H20A C20 H20A 109(3) . 7_575 ?
H20A C20 H20B 109.3(18) . . ?
H20B C20 H20A 109.3(18) . 7_575 ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C26 C25 H25A 109.5 . . ?
C26 C25 H25B 109.5 . . ?
C26 C25 H25C 109.5 . . ?
C1 C2 H2 120.4 . . ?
C3 C2 C1 119.3(3) . . ?
C3 C2 H2 120.4 . . ?
C24 C19 H19A 109.5 . . ?
C24 C19 H19B 109.5 . . ?
C24 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C23 C21 H21A 112.1(14) . . ?
C23 C21 H21A 112.1(14) . 7_575 ?
C23 C21 H21B 109(2) . . ?
H21A C21 H21A 107(3) . 7_575 ?
H21A C21 H21B 108.4(18) . . ?
H21B C21 H21A 108.4(18) . 7_575 ?
N4 C26 C25 179.3(5) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ni1 O1 C18 C13 0.000(1) . . . . ?
Ni1 O1 C18 C17 180.000(1) . . . . ?
Ni1 N3 C13 C18 0.000(1) . . . . ?
Ni1 N3 C13 C14 180.000(1) . . . . ?
Ni1 N3 C12 C7 0.000(1) . . . . ?
Ni1 N3 C12 C11 180.000(1) . . . . ?
Ni1 N2 C7 C12 0.000(1) . . . . ?
Ni1 N2 C7 C8 180.000(1) . . . . ?
Ni1 N2 C6 O2 180.000(1) . . . . ?
Ni1 N2 C6 C5 0.000(1) . . . . ?
Ni1 N1 C5 C6 0.000(1) . . . . ?
Ni1 N1 C5 C4 180.000(1) . . . . ?
Ni1 N1 C1 C2 180.000(1) . . . . ?
O1 Ni1 N3 C13 0.000(1) . . . . ?
O1 Ni1 N3 C12 180.000(1) . . . . ?
O1 Ni1 N1 C5 180.000(1) . . . . ?
O1 Ni1 N1 C1 0.000(1) . . . . ?
O1 C18 C17 C16 180.000(1) . . . . ?
O1 C18 C17 C23 0.000(1) . . . . ?
N3 Ni1 O1 C18 0.000(1) . . . . ?
N3 Ni1 N2 C7 0.000(1) . . . . ?
N3 Ni1 N2 C6 180.000(1) . . . . ?
N3 C13 C18 O1 0.000(1) . . . . ?
N3 C13 C18 C17 180.000(1) . . . . ?
N3 C13 C14 C15 180.000(1) . . . . ?
N3 C12 C7 N2 0.000(1) . . . . ?
N3 C12 C7 C8 180.000(1) . . . . ?
N3 C12 C11 C10 180.000(1) . . . . ?
N2 Ni1 N3 C13 180.000(1) . . . . ?
N2 Ni1 N3 C12 0.000(1) . . . . ?
N2 Ni1 N1 C5 0.000(1) . . . . ?
N2 Ni1 N1 C1 180.000(1) . . . . ?
N2 C7 C8 C9 180.000(1) . . . . ?
N1 Ni1 O1 C18 180.000(1) . . . . ?
N1 Ni1 N2 C7 180.000(1) . . . . ?
N1 Ni1 N2 C6 0.000(1) . . . . ?
N1 C5 C6 O2 180.000(1) . . . . ?
N1 C5 C6 N2 0.000(1) . . . . ?
N1 C5 C4 C3 0.000(1) . . . . ?
N1 C1 C2 C3 0.000(1) . . . . ?
C13 N3 C12 C7 180.000(1) . . . . ?
C13 N3 C12 C11 0.000(1) . . . . ?
C13 C18 C17 C16 0.000(1) . . . . ?
C13 C18 C17 C23 180.000(1) . . . . ?
C12 N3 C13 C18 180.000(1) . . . . ?
C12 N3 C13 C14 0.000(1) . . . . ?
C12 C7 C8 C9 0.000(1) . . . . ?
C12 C11 C10 C9 0.000(1) . . . . ?
C18 C13 C14 C15 0.000(1) . . . . ?
C18 C17 C16 C15 0.000(1) . . . . ?
C18 C17 C23 C22 -60.57(18) . . . 7_575 ?
C18 C17 C23 C22 60.58(18) . . . . ?
C18 C17 C23 C21 180.000(1) . . . . ?
C7 N2 C6 O2 0.000(1) . . . . ?
C7 N2 C6 C5 180.000(1) . . . . ?
C7 C12 C11 C10 0.000(1) . . . . ?
C7 C8 C9 C10 0.000(1) . . . . ?
C16 C15 C14 C13 0.000(1) . . . . ?
C16 C15 C24 C20 0.000(1) . . . . ?
C16 C15 C24 C19 120.61(19) . . . 7_575 ?
C16 C15 C24 C19 -120.61(19) . . . . ?
C16 C17 C23 C22 -119.42(18) . . . . ?
C16 C17 C23 C22 119.43(18) . . . 7_575 ?
C16 C17 C23 C21 0.000(1) . . . . ?
C5 N1 C1 C2 0.000(1) . . . . ?
C5 C4 C3 C2 0.000(1) . . . . ?
C8 C9 C10 C11 0.000(1) . . . . ?
C14 C13 C18 O1 180.000(1) . . . . ?
C14 C13 C18 C17 0.000(1) . . . . ?
C14 C15 C16 C17 0.000(1) . . . . ?
C14 C15 C24 C20 180.000(1) . . . . ?
C14 C15 C24 C19 -59.39(19) . . . 7_575 ?
C14 C15 C24 C19 59.39(19) . . . . ?
C11 C12 C7 N2 180.000(1) . . . . ?
C11 C12 C7 C8 0.000(1) . . . . ?
C23 C17 C16 C15 180.000(1) . . . . ?
C24 C15 C16 C17 180.000(1) . . . . ?
C24 C15 C14 C13 180.000(1) . . . . ?
C6 N2 C7 C12 180.000(1) . . . . ?
C6 N2 C7 C8 0.000(1) . . . . ?
C6 C5 C4 C3 180.000(1) . . . . ?
C4 C5 C6 O2 0.000(1) . . . . ?
C4 C5 C6 N2 180.000(1) . . . . ?
C4 C3 C2 C1 0.000(1) . . . . ?
C1 N1 C5 C6 180.000(1) . . . . ?
C1 N1 C5 C4 0.000(1) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: CH3CN, CH2Cl2'
_exptl_crystal_preparation       'Magnetic properties,Magnetic properties'
####################################################################### 
# 
# 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_H3L2
_database_code_depnum_ccdc_archive 'CCDC 2162126'
loop_
_audit_author_name
_audit_author_address
'Narottam Mukhopadhyay'
;IISER Kolkata
India
;
_audit_update_record             
;
2022-03-30 deposited with the CCDC.	2022-04-22 downloaded from the CCDC.
;
_audit_creation_date             2022-03-30
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            LIGAND
_chemical_name_systematic        H3L
_chemical_formula_moiety         'C26 H31 N3 O2'
_chemical_formula_sum            'C26 H31 N3 O2'
_chemical_formula_weight         417.54
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N O'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   12.8121(5)
_cell_length_b                   9.6447(4)
_cell_length_c                   18.5196(7)
_cell_angle_alpha                90
_cell_angle_beta                 98.531(4)
_cell_angle_gamma                90
_cell_volume                     2263.14(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4127
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      26.3250
_cell_measurement_theta_min      2.3520
_shelx_estimated_absorpt_T_max   0.988
_shelx_estimated_absorpt_T_min   0.981
_exptl_absorpt_coefficient_mu    0.078
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.89033
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light white'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    1.225
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             896
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   1.000
_exptl_transmission_factor_min   0.890
_diffrn_reflns_av_R_equivalents  0.0238
_diffrn_reflns_av_unetI/netI     0.0349
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            7644
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.022
_diffrn_reflns_theta_max         25.022
_diffrn_reflns_theta_min         2.387
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 7.9580
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      6.00 100.00   1.00   21.00    --   25.18  57.00  60.00   94
  2  ω    -20.00  98.00   1.00   21.00    --   25.18  19.00  30.00  118
  3  ω     10.00  63.00   1.00   21.00    --   25.18 -99.00 -60.00   53
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0153607000
_diffrn_orient_matrix_UB_12      -0.0006184000
_diffrn_orient_matrix_UB_13      0.0352658000
_diffrn_orient_matrix_UB_21      -0.0535508000
_diffrn_orient_matrix_UB_22      0.0068310000
_diffrn_orient_matrix_UB_23      -0.0159300000
_diffrn_orient_matrix_UB_31      -0.0048508000
_diffrn_orient_matrix_UB_32      -0.0732724000
_diffrn_orient_matrix_UB_33      -0.0018469000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3417
_reflns_number_total             3977
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.254
_refine_diff_density_min         -0.235
_refine_diff_density_rms         0.043
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     297
_refine_ls_number_reflns         3977
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0513
_refine_ls_R_factor_gt           0.0439
_refine_ls_restrained_S_all      1.068
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0331P)²+1.6597P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1036
_refine_ls_wR_factor_ref         0.1083
_refine_special_details          
'PART function used to model oxygen(O1 and O1A) and hydrogen(H14 and H14A) atoms disorder over equivalent meta-positions.'
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 O1A-C14
 1.37 with sigma of 0.001
3. Uiso/Uaniso restraints and constraints
Uanis(O1A) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
4. Others
 Fixed Sof: O1(0.9) H1(0.9) H14A(0.1) H14(0.9) O1A(0.1) H1A(0.1)
5.a Aromatic/amide H refined with riding coordinates:
 N2(H2), N3(H3), C18(H14A), C16(H16), C14(H14), C11(H11), C8(H8), C10(H10),
 C9(H9), C4(H4), C3(H3A), C1(H5), C2(H2A)
5.b Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C24(H24A,H24B,H24C), C22(H22A,H22B,H22C), C23(H23A,H23B,
 H23C), C21(H21A,H21B,H21C), C19(H19A,H19B,H19C)
5.c Idealised tetrahedral OH refined as rotating group:
 O1(H1), O1A(H1A)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O2 O 0.51456(10) 0.52684(13) 0.37887(6) 0.0255(3) Uani 1 1 d . . . . .
O1 O 0.32124(10) 0.46646(14) 0.28660(7) 0.0224(3) Uani 0.9 1 d . . P A 1
H1 H 0.380937 0.495499 0.300715 0.034 Uiso 0.9 1 calc R U P A 1
N2 N 0.63693(11) 0.63048(15) 0.31975(7) 0.0185(3) Uani 1 1 d . . . . .
H2 H 0.680092 0.699057 0.321184 0.022 Uiso 1 1 calc R U . . .
N3 N 0.44707(11) 0.64777(15) 0.22231(8) 0.0202(3) Uani 1 1 d . . . . .
H3 H 0.465636 0.718440 0.249518 0.024 Uiso 1 1 calc R U . . .
N1 N 0.71426(11) 0.77457(15) 0.43612(8) 0.0212(3) Uani 1 1 d . . . . .
C6 C 0.58887(13) 0.60752(18) 0.37826(9) 0.0187(4) Uani 1 1 d . . . . .
C5 C 0.63437(13) 0.68933(18) 0.44474(9) 0.0188(4) Uani 1 1 d . . . . .
C12 C 0.52336(13) 0.55389(18) 0.20910(9) 0.0182(4) Uani 1 1 d . . . . .
C17 C 0.16952(13) 0.52342(17) 0.19948(9) 0.0175(4) Uani 1 1 d . . . . .
C13 C 0.33899(13) 0.63183(17) 0.19256(9) 0.0182(4) Uani 1 1 d . . . . .
C15 C 0.18931(13) 0.69377(17) 0.10311(9) 0.0183(4) Uani 1 1 d . . . . .
C18 C 0.27728(14) 0.54019(18) 0.22646(9) 0.0190(4) Uani 1 1 d . . . . .
H14A H 0.307577 0.489971 0.267091 0.023 Uiso 0.1 1 calc R U P A 2
C16 C 0.12920(13) 0.60160(17) 0.13799(9) 0.0178(4) Uani 1 1 d . . . . .
H16 H 0.058146 0.591567 0.119255 0.021 Uiso 1 1 calc R U . . .
C14 C 0.29526(13) 0.70697(17) 0.13195(9) 0.0184(4) Uani 1 1 d D . . . .
H14 H 0.337622 0.767515 0.110073 0.022 Uiso 0.9 1 calc R U P B 1
C7 C 0.62044(13) 0.54751(18) 0.25532(9) 0.0179(4) Uani 1 1 d . . . . .
C11 C 0.50845(14) 0.46469(19) 0.14872(9) 0.0211(4) Uani 1 1 d . . . . .
H11 H 0.444303 0.464845 0.117732 0.025 Uiso 1 1 calc R U . . .
C8 C 0.69992(13) 0.45981(18) 0.24017(9) 0.0204(4) Uani 1 1 d . . . . .
H8 H 0.764284 0.458675 0.270907 0.025 Uiso 1 1 calc R U . . .
C26 C 0.14291(14) 0.77861(18) 0.03575(9) 0.0208(4) Uani 1 1 d . . . . .
C25 C 0.09976(13) 0.42472(18) 0.23638(9) 0.0198(4) Uani 1 1 d . . . . .
C20 C 0.14635(15) 0.93355(19) 0.05511(10) 0.0257(4) Uani 1 1 d . . . . .
H20A H 0.102626 0.950602 0.092017 0.039 Uiso 1 1 calc R U . . .
H20B H 0.120884 0.986797 0.012318 0.039 Uiso 1 1 calc R U . . .
H20C H 0.217690 0.960093 0.073102 0.039 Uiso 1 1 calc R U . . .
C24 C 0.14341(14) 0.27645(18) 0.23606(10) 0.0247(4) Uani 1 1 d . . . . .
H24A H 0.143135 0.246589 0.186582 0.037 Uiso 1 1 calc R U . . .
H24B H 0.100047 0.215414 0.259832 0.037 Uiso 1 1 calc R U . . .
H24C H 0.214327 0.274676 0.261558 0.037 Uiso 1 1 calc R U . . .
C10 C 0.58813(14) 0.37642(19) 0.13474(9) 0.0230(4) Uani 1 1 d . . . . .
H10 H 0.576721 0.317868 0.094443 0.028 Uiso 1 1 calc R U . . .
C22 C -0.01390(13) 0.41913(19) 0.19705(10) 0.0233(4) Uani 1 1 d . . . . .
H22A H -0.044423 0.510143 0.196036 0.035 Uiso 1 1 calc R U . . .
H22B H -0.054318 0.356913 0.222436 0.035 Uiso 1 1 calc R U . . .
H22C H -0.014298 0.386831 0.147974 0.035 Uiso 1 1 calc R U . . .
C9 C 0.68449(14) 0.37374(19) 0.17967(9) 0.0227(4) Uani 1 1 d . . . . .
H9 H 0.738034 0.315117 0.169433 0.027 Uiso 1 1 calc R U . . .
C4 C 0.59553(15) 0.67341(19) 0.50984(9) 0.0254(4) Uani 1 1 d . . . . .
H4 H 0.539480 0.613749 0.513369 0.031 Uiso 1 1 calc R U . . .
C23 C 0.09674(15) 0.4708(2) 0.31551(9) 0.0261(4) Uani 1 1 d . . . . .
H23A H 0.167116 0.471478 0.341938 0.039 Uiso 1 1 calc R U . . .
H23B H 0.053995 0.407480 0.338394 0.039 Uiso 1 1 calc R U . . .
H23C H 0.067231 0.562302 0.315618 0.039 Uiso 1 1 calc R U . . .
C3 C 0.64209(17) 0.7485(2) 0.56975(10) 0.0311(5) Uani 1 1 d . . . . .
H3A H 0.618670 0.739100 0.614688 0.037 Uiso 1 1 calc R U . . .
C21 C 0.02849(15) 0.7390(2) 0.00769(10) 0.0262(4) Uani 1 1 d . . . . .
H21A H 0.024771 0.642008 -0.004081 0.039 Uiso 1 1 calc R U . . .
H21B H 0.003472 0.792160 -0.035221 0.039 Uiso 1 1 calc R U . . .
H21C H -0.014600 0.757936 0.044747 0.039 Uiso 1 1 calc R U . . .
C1 C 0.75669(15) 0.8473(2) 0.49435(10) 0.0268(4) Uani 1 1 d . . . . .
H5 H 0.811470 0.908120 0.489231 0.032 Uiso 1 1 calc R U . . .
C2 C 0.72381(16) 0.8374(2) 0.56169(10) 0.0305(5) Uani 1 1 d . . . . .
H2A H 0.756111 0.889723 0.600942 0.037 Uiso 1 1 calc R U . . .
C19 C 0.20880(17) 0.7546(2) -0.02597(10) 0.0315(5) Uani 1 1 d . . . . .
H19A H 0.279613 0.786528 -0.010784 0.047 Uiso 1 1 calc R U . . .
H19B H 0.178095 0.804774 -0.068650 0.047 Uiso 1 1 calc R U . . .
H19C H 0.209858 0.657398 -0.037061 0.047 Uiso 1 1 calc R U . . .
O1A O 0.3547(9) 0.7993(11) 0.0992(7) 0.032(3) Uani 0.1 1 d D U P C 2
H1A H 0.401207 0.831321 0.129886 0.048 Uiso 0.1 1 calc R U P C 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O2 C6 1.231(2) . ?
O1 H1 0.8200 . ?
O1 C18 1.370(2) . ?
N2 H2 0.8600 . ?
N2 C6 1.342(2) . ?
N2 C7 1.426(2) . ?
N3 H3 0.8600 . ?
N3 C12 1.381(2) . ?
N3 C13 1.421(2) . ?
N1 C5 1.341(2) . ?
N1 C1 1.333(2) . ?
C6 C5 1.505(2) . ?
C5 C4 1.379(2) . ?
C12 C7 1.403(2) . ?
C12 C11 1.401(2) . ?
C17 C18 1.406(2) . ?
C17 C16 1.399(2) . ?
C17 C25 1.534(2) . ?
C13 C18 1.396(2) . ?
C13 C14 1.383(2) . ?
C15 C16 1.396(2) . ?
C15 C14 1.389(2) . ?
C15 C26 1.536(2) . ?
C18 H14A 0.9300 . ?
C16 H16 0.9300 . ?
C14 H14 0.9300 . ?
C14 O1A 1.3698(10) . ?
C7 C8 1.384(2) . ?
C11 H11 0.9300 . ?
C11 C10 1.383(3) . ?
C8 H8 0.9300 . ?
C8 C9 1.385(2) . ?
C26 C20 1.536(2) . ?
C26 C21 1.530(2) . ?
C26 C19 1.536(2) . ?
C25 C24 1.536(2) . ?
C25 C22 1.530(2) . ?
C25 C23 1.537(2) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C10 H10 0.9300 . ?
C10 C9 1.383(3) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C9 H9 0.9300 . ?
C4 H4 0.9300 . ?
C4 C3 1.384(3) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C3 H3A 0.9300 . ?
C3 C2 1.379(3) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C1 H5 0.9300 . ?
C1 C2 1.378(3) . ?
C2 H2A 0.9300 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
O1A H1A 0.8200 . ?

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
C18 O1 H1 109.5 . . ?
C6 N2 H2 118.2 . . ?
C6 N2 C7 123.66(14) . . ?
C7 N2 H2 118.2 . . ?
C12 N3 H3 118.8 . . ?
C12 N3 C13 122.37(14) . . ?
C13 N3 H3 118.8 . . ?
C1 N1 C5 116.96(16) . . ?
O2 C6 N2 124.05(16) . . ?
O2 C6 C5 122.02(15) . . ?
N2 C6 C5 113.93(15) . . ?
N1 C5 C6 115.71(14) . . ?
N1 C5 C4 123.59(16) . . ?
C4 C5 C6 120.69(16) . . ?
N3 C12 C7 120.51(15) . . ?
N3 C12 C11 121.85(16) . . ?
C11 C12 C7 117.62(16) . . ?
C18 C17 C25 121.29(15) . . ?
C16 C17 C18 116.85(15) . . ?
C16 C17 C25 121.86(15) . . ?
C18 C13 N3 118.61(15) . . ?
C14 C13 N3 120.81(15) . . ?
C14 C13 C18 120.57(16) . . ?
C16 C15 C26 122.79(15) . . ?
C14 C15 C16 117.08(15) . . ?
C14 C15 C26 120.13(15) . . ?
O1 C18 C17 119.51(15) . . ?
O1 C18 C13 120.15(15) . . ?
C17 C18 H14A 119.8 . . ?
C13 C18 C17 120.33(15) . . ?
C13 C18 H14A 119.8 . . ?
C17 C16 H16 118.1 . . ?
C15 C16 C17 123.89(15) . . ?
C15 C16 H16 118.1 . . ?
C13 C14 C15 121.28(15) . . ?
C13 C14 H14 119.4 . . ?
C15 C14 H14 119.4 . . ?
O1A C14 C13 121.0(6) . . ?
O1A C14 C15 117.7(6) . . ?
C12 C7 N2 119.59(15) . . ?
C8 C7 N2 119.36(15) . . ?
C8 C7 C12 121.03(15) . . ?
C12 C11 H11 119.7 . . ?
C10 C11 C12 120.69(16) . . ?
C10 C11 H11 119.7 . . ?
C7 C8 H8 119.7 . . ?
C7 C8 C9 120.62(16) . . ?
C9 C8 H8 119.7 . . ?
C15 C26 C19 109.56(14) . . ?
C20 C26 C15 109.54(14) . . ?
C20 C26 C19 108.70(15) . . ?
C21 C26 C15 112.26(14) . . ?
C21 C26 C20 108.38(15) . . ?
C21 C26 C19 108.31(15) . . ?
C17 C25 C24 109.84(14) . . ?
C17 C25 C23 110.11(14) . . ?
C24 C25 C23 109.49(15) . . ?
C22 C25 C17 112.71(14) . . ?
C22 C25 C24 106.67(14) . . ?
C22 C25 C23 107.91(14) . . ?
C26 C20 H20A 109.5 . . ?
C26 C20 H20B 109.5 . . ?
C26 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C25 C24 H24A 109.5 . . ?
C25 C24 H24B 109.5 . . ?
C25 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C11 C10 H10 119.4 . . ?
C11 C10 C9 121.12(16) . . ?
C9 C10 H10 119.4 . . ?
C25 C22 H22A 109.5 . . ?
C25 C22 H22B 109.5 . . ?
C25 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C8 C9 H9 120.6 . . ?
C10 C9 C8 118.89(17) . . ?
C10 C9 H9 120.6 . . ?
C5 C4 H4 120.9 . . ?
C5 C4 C3 118.29(18) . . ?
C3 C4 H4 120.9 . . ?
C25 C23 H23A 109.5 . . ?
C25 C23 H23B 109.5 . . ?
C25 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C4 C3 H3A 120.6 . . ?
C2 C3 C4 118.86(18) . . ?
C2 C3 H3A 120.6 . . ?
C26 C21 H21A 109.5 . . ?
C26 C21 H21B 109.5 . . ?
C26 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N1 C1 H5 118.2 . . ?
N1 C1 C2 123.57(19) . . ?
C2 C1 H5 118.2 . . ?
C3 C2 H2A 120.6 . . ?
C1 C2 C3 118.71(18) . . ?
C1 C2 H2A 120.6 . . ?
C26 C19 H19A 109.5 . . ?
C26 C19 H19B 109.5 . . ?
C26 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C14 O1A H1A 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 C6 C5 N1 -179.20(16) . . . . ?
O2 C6 C5 C4 1.8(3) . . . . ?
N2 C6 C5 N1 1.2(2) . . . . ?
N2 C6 C5 C4 -177.87(16) . . . . ?
N2 C7 C8 C9 177.24(15) . . . . ?
N3 C12 C7 N2 5.3(2) . . . . ?
N3 C12 C7 C8 -176.03(15) . . . . ?
N3 C12 C11 C10 176.78(16) . . . . ?
N3 C13 C18 O1 -0.8(2) . . . . ?
N3 C13 C18 C17 178.83(15) . . . . ?
N3 C13 C14 C15 -178.99(15) . . . . ?
N3 C13 C14 O1A -0.4(7) . . . . ?
N1 C5 C4 C3 -0.6(3) . . . . ?
N1 C1 C2 C3 -0.5(3) . . . . ?
C6 N2 C7 C12 70.2(2) . . . . ?
C6 N2 C7 C8 -108.54(19) . . . . ?
C6 C5 C4 C3 178.33(16) . . . . ?
C5 N1 C1 C2 1.0(3) . . . . ?
C5 C4 C3 C2 1.1(3) . . . . ?
C12 N3 C13 C18 80.0(2) . . . . ?
C12 N3 C13 C14 -101.0(2) . . . . ?
C12 C7 C8 C9 -1.5(3) . . . . ?
C12 C11 C10 C9 -0.1(3) . . . . ?
C13 N3 C12 C7 -160.31(15) . . . . ?
C13 N3 C12 C11 21.4(2) . . . . ?
C18 C17 C16 C15 -0.3(2) . . . . ?
C18 C17 C25 C24 -59.6(2) . . . . ?
C18 C17 C25 C22 -178.40(15) . . . . ?
C18 C17 C25 C23 61.1(2) . . . . ?
C18 C13 C14 C15 0.0(3) . . . . ?
C18 C13 C14 O1A 178.6(7) . . . . ?
C16 C17 C18 O1 179.94(15) . . . . ?
C16 C17 C18 C13 0.3(2) . . . . ?
C16 C17 C25 C24 120.89(17) . . . . ?
C16 C17 C25 C22 2.1(2) . . . . ?
C16 C17 C25 C23 -118.45(17) . . . . ?
C16 C15 C14 C13 0.0(2) . . . . ?
C16 C15 C14 O1A -178.6(7) . . . . ?
C16 C15 C26 C20 114.55(18) . . . . ?
C16 C15 C26 C21 -5.9(2) . . . . ?
C16 C15 C26 C19 -126.29(18) . . . . ?
C14 C13 C18 O1 -179.83(15) . . . . ?
C14 C13 C18 C17 -0.2(2) . . . . ?
C14 C15 C16 C17 0.1(2) . . . . ?
C14 C15 C26 C20 -65.4(2) . . . . ?
C14 C15 C26 C21 174.15(15) . . . . ?
C14 C15 C26 C19 53.8(2) . . . . ?
C7 N2 C6 O2 -11.3(3) . . . . ?
C7 N2 C6 C5 168.33(15) . . . . ?
C7 C12 C11 C10 -1.6(2) . . . . ?
C7 C8 C9 C10 -0.3(3) . . . . ?
C11 C12 C7 N2 -176.36(15) . . . . ?
C11 C12 C7 C8 2.3(2) . . . . ?
C11 C10 C9 C8 1.0(3) . . . . ?
C26 C15 C16 C17 -179.85(15) . . . . ?
C26 C15 C14 C13 179.98(15) . . . . ?
C26 C15 C14 O1A 1.4(7) . . . . ?
C25 C17 C18 O1 0.4(2) . . . . ?
C25 C17 C18 C13 -179.21(15) . . . . ?
C25 C17 C16 C15 179.26(15) . . . . ?
C4 C3 C2 C1 -0.6(3) . . . . ?
C1 N1 C5 C6 -179.40(15) . . . . ?
C1 N1 C5 C4 -0.4(2) . . . . ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.191
_oxdiff_exptl_absorpt_empirical_full_min 0.903
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: MeOH, CH2Cl2'
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# 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_Complex3
_database_code_depnum_ccdc_archive 'CCDC 2162129'
loop_
_audit_author_name
_audit_author_address
'Narottam Mukhopadhyay'
;IISER Kolkata
India
;
_audit_update_record             
;
2022-04-04 deposited with the CCDC.	2022-04-22 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT910_Complex3            
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         12 Note
RESPONSE: Seven reflections where Error/esd > 10 have been omitted. Also, five
low-angle reflections were covered by the beamstop and could not be measured. 
The overall completeness to 0.84 A res. is 99.9%.
;
# Added during the CSD deposition process: Friday 25 March 2022 06:44 PM
# end Validation Reply Form

_audit_creation_date             2022-03-25
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            3
_chemical_name_systematic        '[Co(AEž5-C5H5)2][Ni(L2)]'
_chemical_formula_moiety         'C26 H28 N3 Ni O2, C10 H10 Co, C6 H6'
_chemical_formula_sum            'C42 H44 Co N3 Ni O2'
_chemical_formula_weight         740.44
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   10.6611(9)
_cell_length_b                   17.4758(15)
_cell_length_c                   19.0544(17)
_cell_angle_alpha                85.954(2)
_cell_angle_beta                 81.575(3)
_cell_angle_gamma                89.811(3)
_cell_volume                     3502.9(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9435
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.027
_cell_measurement_theta_min      2.388
_shelx_estimated_absorpt_T_max   0.949
_shelx_estimated_absorpt_T_min   0.817
_exptl_absorpt_coefficient_mu    1.052
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6412
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.2050 before and 0.0597 after correction.
The Ratio of minimum to maximum transmission is 0.8599.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic brownish red'
_exptl_crystal_density_diffrn    1.404
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1552
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   0.746
_exptl_transmission_factor_min   0.641
_diffrn_reflns_av_R_equivalents  0.0487
_diffrn_reflns_av_unetI/netI     0.0466
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            43863
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         2.388
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 7.9580
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10284
_reflns_number_total             12386
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       'SAINT V8.38A (Bruker, 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.515
_refine_diff_density_min         -0.383
_refine_diff_density_rms         0.061
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     895
_refine_ls_number_reflns         12386
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0438
_refine_ls_R_factor_gt           0.0323
_refine_ls_restrained_S_all      1.019
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0231P)²+2.7197P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0714
_refine_ls_wR_factor_ref         0.0779
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C36(H36), C16(H16), C40(H40), C42(H42), C60(H60), C14(H14), C27(H27),
 C29(H29), C61(H61), C63(H63), C64(H64), C2(H2), C62(H62), C11(H11), C10(H10),
 C37(H37), C28(H28), C68(H68), C1(H1), C58(H58), C8(H8), C35(H35), C59(H59),
 C67(H67), C34(H34), C53(H53), C9(H9), C30(H30), C3(H3), C72(H72), C57(H57),
 C4(H4), C66(H66), C65(H65), C74(H74), C71(H71), C73(H73), C69(H69), C54(H54),
 C70(H70), C76(H76), C75(H75), C82(H82), C56(H56), C81(H81), C78(H78), C77(H77),
  C83(H83), C80(H80), C55(H55), C84(H84), C79(H79)
2.b Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C50(H50A,H50B,H50C), C22(H22A,H22B,H22C), C21(H21A,H21B,
 H21C), C26(H26A,H26B,H26C), C25(H25A,H25B,H25C), C51(H51A,H51B,H51C), C52(H52A,
 H52B,H52C), C47(H47A,H47B,H47C), C24(H24A,H24B,H24C), C46(H46A,H46B,H46C),
 C48(H48A,H48B,H48C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.89743(3) 0.39622(2) 0.68133(2) 0.01197(7) Uani 1 1 d . . . . .
Ni2 Ni 0.48805(3) 0.10139(2) 0.32361(2) 0.01180(7) Uani 1 1 d . . . . .
Co1 Co 0.74029(3) 0.12016(2) 0.73142(2) 0.01327(8) Uani 1 1 d . . . . .
Co2 Co 0.35674(3) 0.37920(2) 0.26767(2) 0.01402(8) Uani 1 1 d . . . . .
O3 O 0.53230(13) 0.09838(8) 0.22676(8) 0.0132(3) Uani 1 1 d . . . . .
O1 O 0.89281(14) 0.39834(8) 0.77820(8) 0.0138(3) Uani 1 1 d . . . . .
O2 O 1.00684(16) 0.40597(10) 0.47382(8) 0.0231(4) Uani 1 1 d . . . . .
O4 O 0.49405(16) 0.09490(10) 0.53051(9) 0.0235(4) Uani 1 1 d . . . . .
N1 N 1.06964(17) 0.41993(10) 0.65076(10) 0.0141(4) Uani 1 1 d . . . . .
N4 N 0.64507(17) 0.07700(10) 0.35326(10) 0.0140(4) Uani 1 1 d . . . . .
N6 N 0.32721(17) 0.12307(10) 0.30823(10) 0.0134(4) Uani 1 1 d . . . . .
N3 N 0.72881(17) 0.37483(10) 0.69783(10) 0.0130(4) Uani 1 1 d . . . . .
N2 N 0.88652(17) 0.39105(11) 0.58705(10) 0.0154(4) Uani 1 1 d . . . . .
N5 N 0.43062(17) 0.10894(11) 0.41812(10) 0.0151(4) Uani 1 1 d . . . . .
C19 C 0.3765(2) 0.36291(13) 0.90633(12) 0.0162(5) Uani 1 1 d . . . . .
C39 C 0.3125(2) 0.12388(11) 0.23699(12) 0.0113(5) Uani 1 1 d . . . . .
C12 C 0.6766(2) 0.35891(12) 0.63767(12) 0.0128(5) Uani 1 1 d . . . . .
C36 C 0.0551(2) 0.18333(14) 0.44096(13) 0.0202(5) Uani 1 1 d . . . . .
H36 H -0.030072 0.200469 0.444530 0.024 Uiso 1 1 calc R U . . .
C16 C 0.6135(2) 0.37542(12) 0.91598(12) 0.0135(5) Uani 1 1 d . . . . .
H16 H 0.591149 0.374471 0.966167 0.016 Uiso 1 1 calc R U . . .
C38 C 0.2451(2) 0.14017(12) 0.36842(12) 0.0128(5) Uani 1 1 d . . . . .
C6 C 0.9914(2) 0.40655(13) 0.53914(13) 0.0182(5) Uani 1 1 d . . . . .
C13 C 0.6773(2) 0.37514(12) 0.76912(12) 0.0120(5) Uani 1 1 d . . . . .
C43 C 0.4395(2) 0.12000(12) 0.11881(12) 0.0125(5) Uani 1 1 d . . . . .
C40 C 0.2026(2) 0.13304(12) 0.20527(12) 0.0131(5) Uani 1 1 d . . . . .
H40 H 0.123127 0.138481 0.234341 0.016 Uiso 1 1 calc R U . . .
C42 C 0.3262(2) 0.12976(12) 0.08955(12) 0.0138(5) Uani 1 1 d . . . . .
H42 H 0.330627 0.133381 0.039270 0.017 Uiso 1 1 calc R U . . .
C15 C 0.5177(2) 0.36810(12) 0.87461(12) 0.0137(5) Uani 1 1 d . . . . .
C33 C 0.3031(2) 0.13275(12) 0.43174(12) 0.0150(5) Uani 1 1 d . . . . .
C44 C 0.4310(2) 0.11306(12) 0.19303(12) 0.0120(5) Uani 1 1 d . . . . .
C49 C 0.5696(2) 0.12064(13) 0.07158(12) 0.0140(5) Uani 1 1 d . . . . .
C60 C 0.7068(2) 0.07692(14) 0.63958(12) 0.0202(5) Uani 1 1 d . . . . .
H60 H 0.635996 0.046335 0.633815 0.024 Uiso 1 1 calc R U . . .
C7 C 0.7657(2) 0.36835(13) 0.57385(12) 0.0154(5) Uani 1 1 d . . . . .
C14 C 0.5513(2) 0.36747(12) 0.80077(12) 0.0130(5) Uani 1 1 d . . . . .
H14 H 0.487048 0.361715 0.771811 0.016 Uiso 1 1 calc R U . . .
C27 C 0.7542(2) 0.06130(12) 0.31271(12) 0.0154(5) Uani 1 1 d . . . . .
H27 H 0.758376 0.065047 0.262438 0.019 Uiso 1 1 calc R U . . .
C5 C 1.0989(2) 0.42617(13) 0.57880(12) 0.0161(5) Uani 1 1 d . . . . .
C23 C 0.8464(2) 0.39003(13) 0.93407(12) 0.0144(5) Uani 1 1 d . . . . .
C29 C 0.8554(2) 0.03414(14) 0.41529(13) 0.0215(5) Uani 1 1 d . . . . .
H29 H 0.927803 0.019067 0.436486 0.026 Uiso 1 1 calc R U . . .
C61 C 0.8231(2) 0.04944(13) 0.65893(12) 0.0177(5) Uani 1 1 d . . . . .
H61 H 0.844041 -0.002849 0.667989 0.021 Uiso 1 1 calc R U . . .
C63 C 0.4065(2) 0.44985(13) 0.33876(12) 0.0181(5) Uani 1 1 d . . . . .
H63 H 0.430696 0.502256 0.329241 0.022 Uiso 1 1 calc R U . . .
C64 C 0.4898(2) 0.38611(13) 0.33303(13) 0.0193(5) Uani 1 1 d . . . . .
H64 H 0.579064 0.388258 0.319079 0.023 Uiso 1 1 calc R U . . .
C2 C 1.2805(2) 0.45658(13) 0.66054(13) 0.0192(5) Uani 1 1 d . . . . .
H2 H 1.342580 0.466327 0.689875 0.023 Uiso 1 1 calc R U . . .
C62 C 0.9030(2) 0.11367(13) 0.66245(13) 0.0194(5) Uani 1 1 d . . . . .
H62 H 0.986509 0.111992 0.674296 0.023 Uiso 1 1 calc R U . . .
C18 C 0.7734(2) 0.38676(12) 0.81265(12) 0.0118(5) Uani 1 1 d . . . . .
C11 C 0.5539(2) 0.33364(13) 0.63213(13) 0.0163(5) Uani 1 1 d . . . . .
H11 H 0.492295 0.327252 0.673523 0.020 Uiso 1 1 calc R U . . .
C10 C 0.5219(2) 0.31787(14) 0.56634(13) 0.0207(5) Uani 1 1 d . . . . .
H10 H 0.438634 0.300381 0.563440 0.025 Uiso 1 1 calc R U . . .
C20 C 0.3195(2) 0.28806(14) 0.88684(14) 0.0246(6) Uani 1 1 d . . . . .
H20A H 0.326944 0.287687 0.834990 0.037 Uiso 1 1 calc R U . . .
H20B H 0.229823 0.284476 0.907642 0.037 Uiso 1 1 calc R U . . .
H20C H 0.365275 0.244249 0.905458 0.037 Uiso 1 1 calc R U . . .
C37 C 0.1190(2) 0.16524(13) 0.37489(13) 0.0161(5) Uani 1 1 d . . . . .
H37 H 0.076874 0.169928 0.334184 0.019 Uiso 1 1 calc R U . . .
C28 C 0.8609(2) 0.03980(13) 0.34213(13) 0.0190(5) Uani 1 1 d . . . . .
H28 H 0.937450 0.028970 0.312375 0.023 Uiso 1 1 calc R U . . .
C17 C 0.7426(2) 0.38419(12) 0.88667(12) 0.0125(5) Uani 1 1 d . . . . .
C68 C 0.4477(2) 0.37391(14) 0.16637(12) 0.0208(5) Uani 1 1 d . . . . .
H68 H 0.536855 0.371610 0.152352 0.025 Uiso 1 1 calc R U . . .
C1 C 1.1590(2) 0.43458(12) 0.69060(13) 0.0160(5) Uani 1 1 d . . . . .
H1 H 1.138299 0.429722 0.740937 0.019 Uiso 1 1 calc R U . . .
C58 C 0.8348(2) 0.18113(13) 0.64493(13) 0.0222(6) Uani 1 1 d . . . . .
H58 H 0.864870 0.232417 0.643361 0.027 Uiso 1 1 calc R U . . .
C8 C 0.7320(2) 0.35322(14) 0.50869(13) 0.0225(6) Uani 1 1 d . . . . .
H8 H 0.792010 0.360441 0.466669 0.027 Uiso 1 1 calc R U . . .
C45 C 0.0847(2) 0.14172(13) 0.09843(12) 0.0166(5) Uani 1 1 d . . . . .
C41 C 0.2078(2) 0.13433(12) 0.13114(12) 0.0136(5) Uani 1 1 d . . . . .
C35 C 0.1135(2) 0.17677(14) 0.50117(13) 0.0230(6) Uani 1 1 d . . . . .
H35 H 0.068962 0.189998 0.545533 0.028 Uiso 1 1 calc R U . . .
C50 C 0.6497(2) 0.18698(13) 0.09079(13) 0.0183(5) Uani 1 1 d . . . . .
H50A H 0.662226 0.179064 0.140723 0.028 Uiso 1 1 calc R U . . .
H50B H 0.605752 0.235590 0.083561 0.028 Uiso 1 1 calc R U . . .
H50C H 0.732289 0.188532 0.060340 0.028 Uiso 1 1 calc R U . . .
C22 C 0.3546(2) 0.36449(16) 0.98757(13) 0.0251(6) Uani 1 1 d . . . . .
H22A H 0.396900 0.320565 1.008620 0.038 Uiso 1 1 calc R U . . .
H22B H 0.263479 0.361731 1.004941 0.038 Uiso 1 1 calc R U . . .
H22C H 0.389614 0.412198 1.001054 0.038 Uiso 1 1 calc R U . . .
C21 C 0.3059(2) 0.43093(14) 0.87484(14) 0.0246(6) Uani 1 1 d . . . . .
H21A H 0.343674 0.479125 0.885282 0.037 Uiso 1 1 calc R U . . .
H21B H 0.216366 0.428722 0.895949 0.037 Uiso 1 1 calc R U . . .
H21C H 0.312763 0.428285 0.823214 0.037 Uiso 1 1 calc R U . . .
C59 C 0.7146(2) 0.15834(14) 0.63032(12) 0.0216(5) Uani 1 1 d . . . . .
H59 H 0.650384 0.191600 0.616693 0.026 Uiso 1 1 calc R U . . .
C67 C 0.2815(2) 0.42186(14) 0.36107(12) 0.0197(5) Uani 1 1 d . . . . .
H67 H 0.207303 0.452215 0.368816 0.024 Uiso 1 1 calc R U . . .
C26 C 0.7928(2) 0.38764(14) 1.01356(12) 0.0190(5) Uani 1 1 d . . . . .
H26A H 0.736819 0.431586 1.022547 0.028 Uiso 1 1 calc R U . . .
H26B H 0.862670 0.389863 1.041523 0.028 Uiso 1 1 calc R U . . .
H26C H 0.744536 0.339936 1.027324 0.028 Uiso 1 1 calc R U . . .
C34 C 0.2379(2) 0.15068(14) 0.49666(13) 0.0208(5) Uani 1 1 d . . . . .
H34 H 0.277824 0.145223 0.538129 0.025 Uiso 1 1 calc R U . . .
C32 C 0.5115(2) 0.09354(13) 0.46507(13) 0.0176(5) Uani 1 1 d . . . . .
C53 C 0.7137(2) 0.05756(13) 0.82687(12) 0.0163(5) Uani 1 1 d . . . . .
H53 H 0.737319 0.005703 0.835727 0.020 Uiso 1 1 calc R U . . .
C9 C 0.6096(2) 0.32732(14) 0.50500(13) 0.0241(6) Uani 1 1 d . . . . .
H9 H 0.586499 0.316175 0.460501 0.029 Uiso 1 1 calc R U . . .
C30 C 0.7417(2) 0.05097(14) 0.45733(13) 0.0215(5) Uani 1 1 d . . . . .
H30 H 0.735461 0.047495 0.507710 0.026 Uiso 1 1 calc R U . . .
C3 C 1.3107(2) 0.46425(14) 0.58726(13) 0.0226(6) Uani 1 1 d . . . . .
H3 H 1.393365 0.480059 0.565618 0.027 Uiso 1 1 calc R U . . .
C72 C 0.3749(2) 0.44160(13) 0.17208(12) 0.0178(5) Uani 1 1 d . . . . .
H72 H 0.406170 0.492653 0.162222 0.021 Uiso 1 1 calc R U . . .
C31 C 0.6387(2) 0.07268(13) 0.42496(12) 0.0160(5) Uani 1 1 d . . . . .
C25 C 0.9227(2) 0.46533(13) 0.91571(12) 0.0178(5) Uani 1 1 d . . . . .
H25A H 0.960786 0.468009 0.865552 0.027 Uiso 1 1 calc R U . . .
H25B H 0.989820 0.466827 0.945676 0.027 Uiso 1 1 calc R U . . .
H25C H 0.866075 0.509048 0.924218 0.027 Uiso 1 1 calc R U . . .
C57 C 0.5962(2) 0.08310(14) 0.80816(12) 0.0218(5) Uani 1 1 d . . . . .
H57 H 0.527012 0.051310 0.802095 0.026 Uiso 1 1 calc R U . . .
C51 C 0.6396(2) 0.04466(13) 0.08254(13) 0.0205(5) Uani 1 1 d . . . . .
H51A H 0.722221 0.046770 0.052149 0.031 Uiso 1 1 calc R U . . .
H51B H 0.589189 0.002251 0.070002 0.031 Uiso 1 1 calc R U . . .
H51C H 0.652018 0.036527 0.132469 0.031 Uiso 1 1 calc R U . . .
C4 C 1.2180(2) 0.44844(14) 0.54562(13) 0.0228(6) Uani 1 1 d . . . . .
H4 H 1.236730 0.452949 0.495192 0.027 Uiso 1 1 calc R U . . .
C66 C 0.2861(2) 0.34085(14) 0.36982(12) 0.0227(6) Uani 1 1 d . . . . .
H66 H 0.215816 0.307398 0.384887 0.027 Uiso 1 1 calc R U . . .
C65 C 0.4146(2) 0.31828(14) 0.35212(13) 0.0223(6) Uani 1 1 d . . . . .
H65 H 0.444955 0.267105 0.352859 0.027 Uiso 1 1 calc R U . . .
C74 C 1.2446(2) 0.73557(14) 0.73582(13) 0.0217(5) Uani 1 1 d . . . . .
H74 H 1.301526 0.776272 0.739556 0.026 Uiso 1 1 calc R U . . .
C52 C 0.5595(2) 0.13421(16) -0.00753(12) 0.0243(6) Uani 1 1 d . . . . .
H52A H 0.517500 0.183291 -0.015916 0.036 Uiso 1 1 calc R U . . .
H52B H 0.509826 0.092639 -0.022183 0.036 Uiso 1 1 calc R U . . .
H52C H 0.644595 0.135410 -0.035191 0.036 Uiso 1 1 calc R U . . .
C71 C 0.2466(2) 0.41947(14) 0.19521(13) 0.0208(5) Uani 1 1 d . . . . .
H71 H 0.176863 0.453221 0.203805 0.025 Uiso 1 1 calc R U . . .
C73 C 1.2195(2) 0.67867(14) 0.79044(13) 0.0233(6) Uani 1 1 d . . . . .
H73 H 1.258430 0.680705 0.832056 0.028 Uiso 1 1 calc R U . . .
C69 C 0.3647(3) 0.31002(14) 0.18521(13) 0.0250(6) Uani 1 1 d . . . . .
H69 H 0.388425 0.257557 0.185611 0.030 Uiso 1 1 calc R U . . .
C54 C 0.7901(2) 0.12327(14) 0.83003(13) 0.0227(6) Uani 1 1 d . . . . .
H54 H 0.874131 0.123186 0.841110 0.027 Uiso 1 1 calc R U . . .
C70 C 0.2408(2) 0.33812(14) 0.20325(13) 0.0242(6) Uani 1 1 d . . . . .
H70 H 0.166460 0.307901 0.218147 0.029 Uiso 1 1 calc R U . . .
C76 C 1.1030(2) 0.67322(15) 0.67019(14) 0.0264(6) Uani 1 1 d . . . . .
H76 H 1.061834 0.671604 0.629348 0.032 Uiso 1 1 calc R U . . .
C75 C 1.1862(2) 0.73286(15) 0.67577(14) 0.0254(6) Uani 1 1 d . . . . .
H75 H 1.203048 0.771864 0.638239 0.030 Uiso 1 1 calc R U . . .
C82 C 0.8734(2) -0.17986(14) 0.19584(14) 0.0261(6) Uani 1 1 d . . . . .
H82 H 0.932151 -0.184792 0.153825 0.031 Uiso 1 1 calc R U . . .
C56 C 0.5995(3) 0.16444(15) 0.80004(13) 0.0274(6) Uani 1 1 d . . . . .
H56 H 0.533047 0.196586 0.787559 0.033 Uiso 1 1 calc R U . . .
C81 C 0.8737(2) -0.23247(14) 0.25371(14) 0.0256(6) Uani 1 1 d . . . . .
H81 H 0.933761 -0.272826 0.251788 0.031 Uiso 1 1 calc R U . . .
C47 C 0.1042(2) 0.13167(18) 0.01886(14) 0.0331(7) Uani 1 1 d . . . . .
H47A H 0.161233 0.171994 -0.005842 0.050 Uiso 1 1 calc R U . . .
H47B H 0.022281 0.135213 0.001293 0.050 Uiso 1 1 calc R U . . .
H47C H 0.141519 0.081334 0.009920 0.050 Uiso 1 1 calc R U . . .
C78 C 1.1379(2) 0.61884(14) 0.78449(14) 0.0257(6) Uani 1 1 d . . . . .
H78 H 1.121342 0.579553 0.821778 0.031 Uiso 1 1 calc R U . . .
C77 C 1.0810(2) 0.61641(14) 0.72469(15) 0.0275(6) Uani 1 1 d . . . . .
H77 H 1.025521 0.575003 0.720703 0.033 Uiso 1 1 calc R U . . .
C24 C 0.9367(2) 0.32155(14) 0.92284(13) 0.0207(5) Uani 1 1 d . . . . .
H24A H 0.888730 0.273546 0.935340 0.031 Uiso 1 1 calc R U . . .
H24B H 1.002990 0.324444 0.953150 0.031 Uiso 1 1 calc R U . . .
H24C H 0.975649 0.323068 0.872875 0.031 Uiso 1 1 calc R U . . .
C83 C 0.7878(3) -0.12021(15) 0.19918(16) 0.0322(7) Uani 1 1 d . . . . .
H83 H 0.787775 -0.083851 0.159694 0.039 Uiso 1 1 calc R U . . .
C80 C 0.7864(3) -0.22617(15) 0.31427(14) 0.0290(6) Uani 1 1 d . . . . .
H80 H 0.785982 -0.262550 0.353784 0.035 Uiso 1 1 calc R U . . .
C55 C 0.7185(3) 0.18917(14) 0.81369(13) 0.0290(6) Uani 1 1 d . . . . .
H55 H 0.746187 0.240947 0.812236 0.035 Uiso 1 1 calc R U . . .
C84 C 0.7029(3) -0.11388(15) 0.25997(16) 0.0331(7) Uani 1 1 d . . . . .
H84 H 0.645311 -0.072229 0.262490 0.040 Uiso 1 1 calc R U . . .
C79 C 0.6995(3) -0.16676(17) 0.31743(16) 0.0345(7) Uani 1 1 d . . . . .
H79 H 0.638486 -0.162599 0.358623 0.041 Uiso 1 1 calc R U . . .
C46 C 0.0291(3) 0.22135(16) 0.10988(18) 0.0417(8) Uani 1 1 d . . . . .
H46A H 0.010208 0.228021 0.160977 0.063 Uiso 1 1 calc R U . . .
H46B H -0.049125 0.226568 0.088641 0.063 Uiso 1 1 calc R U . . .
H46C H 0.090478 0.260523 0.087371 0.063 Uiso 1 1 calc R U . . .
C48 C -0.0114(3) 0.08104(19) 0.13419(16) 0.0458(9) Uani 1 1 d . . . . .
H48A H 0.024500 0.029839 0.128030 0.069 Uiso 1 1 calc R U . . .
H48B H -0.089135 0.085549 0.112413 0.069 Uiso 1 1 calc R U . . .
H48C H -0.031237 0.088841 0.185038 0.069 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 O1 1.8422(15) . ?
Ni1 N1 1.8814(19) . ?
Ni1 N3 1.8144(18) . ?
Ni1 N2 1.8258(19) . ?
Ni2 O3 1.8410(15) . ?
Ni2 N4 1.8819(19) . ?
Ni2 N6 1.8158(18) . ?
Ni2 N5 1.8289(19) . ?
Co1 C60 2.033(2) . ?
Co1 C61 2.023(2) . ?
Co1 C62 2.025(2) . ?
Co1 C58 2.034(2) . ?
Co1 C59 2.050(2) . ?
Co1 C53 2.038(2) . ?
Co1 C57 2.033(2) . ?
Co1 C54 2.030(2) . ?
Co1 C56 2.030(2) . ?
Co1 C55 2.031(2) . ?
Co2 C63 2.023(2) . ?
Co2 C64 2.029(2) . ?
Co2 C68 2.037(2) . ?
Co2 C67 2.033(2) . ?
Co2 C72 2.040(2) . ?
Co2 C66 2.048(2) . ?
Co2 C65 2.037(2) . ?
Co2 C71 2.028(2) . ?
Co2 C69 2.041(2) . ?
Co2 C70 2.031(2) . ?
O3 C44 1.350(3) . ?
O1 C18 1.353(3) . ?
O2 C6 1.232(3) . ?
O4 C32 1.235(3) . ?
N1 C5 1.358(3) . ?
N1 C1 1.338(3) . ?
N4 C27 1.338(3) . ?
N4 C31 1.355(3) . ?
N6 C39 1.388(3) . ?
N6 C38 1.387(3) . ?
N3 C12 1.391(3) . ?
N3 C13 1.389(3) . ?
N2 C6 1.351(3) . ?
N2 C7 1.412(3) . ?
N5 C33 1.413(3) . ?
N5 C32 1.344(3) . ?
C19 C15 1.538(3) . ?
C19 C20 1.536(3) . ?
C19 C22 1.533(3) . ?
C19 C21 1.538(3) . ?
C39 C40 1.399(3) . ?
C39 C44 1.430(3) . ?
C12 C7 1.429(3) . ?
C12 C11 1.403(3) . ?
C36 H36 0.9500 . ?
C36 C37 1.397(3) . ?
C36 C35 1.381(3) . ?
C16 H16 0.9500 . ?
C16 C15 1.390(3) . ?
C16 C17 1.412(3) . ?
C38 C33 1.432(3) . ?
C38 C37 1.404(3) . ?
C6 C5 1.515(3) . ?
C13 C14 1.393(3) . ?
C13 C18 1.432(3) . ?
C43 C42 1.408(3) . ?
C43 C44 1.400(3) . ?
C43 C49 1.538(3) . ?
C40 H40 0.9500 . ?
C40 C41 1.404(3) . ?
C42 H42 0.9500 . ?
C42 C41 1.394(3) . ?
C15 C14 1.401(3) . ?
C33 C34 1.383(3) . ?
C49 C50 1.538(3) . ?
C49 C51 1.538(3) . ?
C49 C52 1.529(3) . ?
C60 H60 0.9500 . ?
C60 C61 1.417(3) . ?
C60 C59 1.423(3) . ?
C7 C8 1.385(3) . ?
C14 H14 0.9500 . ?
C27 H27 0.9500 . ?
C27 C28 1.379(3) . ?
C5 C4 1.377(3) . ?
C23 C17 1.536(3) . ?
C23 C26 1.536(3) . ?
C23 C25 1.541(3) . ?
C23 C24 1.540(3) . ?
C29 H29 0.9500 . ?
C29 C28 1.383(3) . ?
C29 C30 1.394(3) . ?
C61 H61 0.9500 . ?
C61 C62 1.423(3) . ?
C63 H63 0.9500 . ?
C63 C64 1.422(3) . ?
C63 C67 1.417(3) . ?
C64 H64 0.9500 . ?
C64 C65 1.429(3) . ?
C2 H2 0.9500 . ?
C2 C1 1.381(3) . ?
C2 C3 1.383(3) . ?
C62 H62 0.9500 . ?
C62 C58 1.428(3) . ?
C18 C17 1.398(3) . ?
C11 H11 0.9500 . ?
C11 C10 1.392(3) . ?
C10 H10 0.9500 . ?
C10 C9 1.386(3) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C37 H37 0.9500 . ?
C28 H28 0.9500 . ?
C68 H68 0.9500 . ?
C68 C72 1.415(3) . ?
C68 C69 1.420(3) . ?
C1 H1 0.9500 . ?
C58 H58 0.9500 . ?
C58 C59 1.414(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.395(3) . ?
C45 C41 1.534(3) . ?
C45 C47 1.522(3) . ?
C45 C46 1.528(3) . ?
C45 C48 1.530(3) . ?
C35 H35 0.9500 . ?
C35 C34 1.394(3) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C59 H59 0.9500 . ?
C67 H67 0.9500 . ?
C67 C66 1.415(3) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C34 H34 0.9500 . ?
C32 C31 1.513(3) . ?
C53 H53 0.9500 . ?
C53 C57 1.415(3) . ?
C53 C54 1.420(3) . ?
C9 H9 0.9500 . ?
C30 H30 0.9500 . ?
C30 C31 1.376(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.394(3) . ?
C72 H72 0.9500 . ?
C72 C71 1.420(3) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C57 H57 0.9500 . ?
C57 C56 1.419(3) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C4 H4 0.9500 . ?
C66 H66 0.9500 . ?
C66 C65 1.423(3) . ?
C65 H65 0.9500 . ?
C74 H74 0.9500 . ?
C74 C73 1.385(3) . ?
C74 C75 1.384(3) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C71 H71 0.9500 . ?
C71 C70 1.420(3) . ?
C73 H73 0.9500 . ?
C73 C78 1.384(3) . ?
C69 H69 0.9500 . ?
C69 C70 1.411(4) . ?
C54 H54 0.9500 . ?
C54 C55 1.421(4) . ?
C70 H70 0.9500 . ?
C76 H76 0.9500 . ?
C76 C75 1.391(4) . ?
C76 C77 1.380(4) . ?
C75 H75 0.9500 . ?
C82 H82 0.9500 . ?
C82 C81 1.385(4) . ?
C82 C83 1.382(4) . ?
C56 H56 0.9500 . ?
C56 C55 1.407(4) . ?
C81 H81 0.9500 . ?
C81 C80 1.383(4) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C78 H78 0.9500 . ?
C78 C77 1.370(4) . ?
C77 H77 0.9500 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C83 H83 0.9500 . ?
C83 C84 1.373(4) . ?
C80 H80 0.9500 . ?
C80 C79 1.388(4) . ?
C55 H55 0.9500 . ?
C84 H84 0.9500 . ?
C84 C79 1.378(4) . ?
C79 H79 0.9500 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Ni1 N1 99.92(7) . . ?
N3 Ni1 O1 87.97(7) . . ?
N3 Ni1 N1 172.02(8) . . ?
N3 Ni1 N2 86.67(8) . . ?
N2 Ni1 O1 174.61(8) . . ?
N2 Ni1 N1 85.45(8) . . ?
O3 Ni2 N4 99.83(7) . . ?
N6 Ni2 O3 88.14(7) . . ?
N6 Ni2 N4 171.89(8) . . ?
N6 Ni2 N5 86.72(8) . . ?
N5 Ni2 O3 174.66(7) . . ?
N5 Ni2 N4 85.34(8) . . ?
C60 Co1 C58 68.74(10) . . ?
C60 Co1 C59 40.78(9) . . ?
C60 Co1 C53 122.68(9) . . ?
C60 Co1 C57 106.83(10) . . ?
C61 Co1 C60 40.91(10) . . ?
C61 Co1 C62 41.16(9) . . ?
C61 Co1 C58 69.06(9) . . ?
C61 Co1 C59 68.69(10) . . ?
C61 Co1 C53 106.51(9) . . ?
C61 Co1 C57 121.29(10) . . ?
C61 Co1 C54 122.88(10) . . ?
C61 Co1 C56 157.57(11) . . ?
C61 Co1 C55 160.05(11) . . ?
C62 Co1 C60 69.08(10) . . ?
C62 Co1 C58 41.21(9) . . ?
C62 Co1 C59 68.79(10) . . ?
C62 Co1 C53 121.55(10) . . ?
C62 Co1 C57 157.40(10) . . ?
C62 Co1 C54 106.96(10) . . ?
C62 Co1 C56 160.10(10) . . ?
C62 Co1 C55 123.57(11) . . ?
C58 Co1 C59 40.51(10) . . ?
C58 Co1 C53 158.27(10) . . ?
C53 Co1 C59 159.50(10) . . ?
C57 Co1 C58 159.86(10) . . ?
C57 Co1 C59 123.49(10) . . ?
C57 Co1 C53 40.66(9) . . ?
C54 Co1 C60 159.32(10) . . ?
C54 Co1 C58 122.48(10) . . ?
C54 Co1 C59 158.46(10) . . ?
C54 Co1 C53 40.84(9) . . ?
C54 Co1 C57 68.61(10) . . ?
C54 Co1 C55 40.96(10) . . ?
C56 Co1 C60 121.93(11) . . ?
C56 Co1 C58 123.52(10) . . ?
C56 Co1 C59 107.74(10) . . ?
C56 Co1 C53 68.66(10) . . ?
C56 Co1 C57 40.89(10) . . ?
C56 Co1 C54 68.67(11) . . ?
C56 Co1 C55 40.55(11) . . ?
C55 Co1 C60 157.99(10) . . ?
C55 Co1 C58 107.82(10) . . ?
C55 Co1 C59 122.56(10) . . ?
C55 Co1 C53 68.69(9) . . ?
C55 Co1 C57 68.51(11) . . ?
C63 Co2 C64 41.09(9) . . ?
C63 Co2 C68 124.67(10) . . ?
C63 Co2 C67 40.89(9) . . ?
C63 Co2 C72 106.52(9) . . ?
C63 Co2 C66 68.58(10) . . ?
C63 Co2 C65 68.96(10) . . ?
C63 Co2 C71 119.53(10) . . ?
C63 Co2 C69 162.39(10) . . ?
C63 Co2 C70 155.14(10) . . ?
C64 Co2 C68 108.15(10) . . ?
C64 Co2 C67 69.04(10) . . ?
C64 Co2 C72 120.80(10) . . ?
C64 Co2 C66 68.89(10) . . ?
C64 Co2 C65 41.14(9) . . ?
C64 Co2 C69 125.73(10) . . ?
C64 Co2 C70 162.33(10) . . ?
C68 Co2 C72 40.60(9) . . ?
C68 Co2 C66 157.64(10) . . ?
C68 Co2 C69 40.75(10) . . ?
C67 Co2 C68 160.88(10) . . ?
C67 Co2 C72 123.37(9) . . ?
C67 Co2 C66 40.59(9) . . ?
C67 Co2 C65 68.72(10) . . ?
C67 Co2 C69 155.99(10) . . ?
C72 Co2 C66 160.28(10) . . ?
C72 Co2 C69 68.49(9) . . ?
C65 Co2 C68 122.41(10) . . ?
C65 Co2 C72 157.17(10) . . ?
C65 Co2 C66 40.77(10) . . ?
C65 Co2 C69 108.69(10) . . ?
C71 Co2 C64 155.63(9) . . ?
C71 Co2 C68 68.53(10) . . ?
C71 Co2 C67 105.81(10) . . ?
C71 Co2 C72 40.87(9) . . ?
C71 Co2 C66 123.54(10) . . ?
C71 Co2 C65 161.09(10) . . ?
C71 Co2 C69 68.51(10) . . ?
C71 Co2 C70 40.94(10) . . ?
C69 Co2 C66 121.81(10) . . ?
C70 Co2 C68 68.53(10) . . ?
C70 Co2 C67 119.95(10) . . ?
C70 Co2 C72 68.76(10) . . ?
C70 Co2 C66 107.21(10) . . ?
C70 Co2 C65 124.81(10) . . ?
C70 Co2 C69 40.55(10) . . ?
C44 O3 Ni2 110.73(13) . . ?
C18 O1 Ni1 110.98(13) . . ?
C5 N1 Ni1 112.51(15) . . ?
C1 N1 Ni1 128.01(16) . . ?
C1 N1 C5 119.4(2) . . ?
C27 N4 Ni2 127.83(16) . . ?
C27 N4 C31 119.60(19) . . ?
C31 N4 Ni2 112.51(15) . . ?
C39 N6 Ni2 112.97(14) . . ?
C38 N6 Ni2 114.61(15) . . ?
C38 N6 C39 132.27(19) . . ?
C12 N3 Ni1 114.53(14) . . ?
C13 N3 Ni1 113.21(14) . . ?
C13 N3 C12 132.23(19) . . ?
C6 N2 Ni1 118.51(16) . . ?
C6 N2 C7 127.8(2) . . ?
C7 N2 Ni1 113.64(15) . . ?
C33 N5 Ni2 113.41(15) . . ?
C32 N5 Ni2 118.42(15) . . ?
C32 N5 C33 128.2(2) . . ?
C20 C19 C15 109.55(18) . . ?
C20 C19 C21 108.7(2) . . ?
C22 C19 C15 112.76(19) . . ?
C22 C19 C20 108.2(2) . . ?
C22 C19 C21 108.4(2) . . ?
C21 C19 C15 109.16(18) . . ?
N6 C39 C40 129.6(2) . . ?
N6 C39 C44 111.30(19) . . ?
C40 C39 C44 119.1(2) . . ?
N3 C12 C7 112.73(19) . . ?
N3 C12 C11 129.5(2) . . ?
C11 C12 C7 117.8(2) . . ?
C37 C36 H36 119.4 . . ?
C35 C36 H36 119.4 . . ?
C35 C36 C37 121.3(2) . . ?
C15 C16 H16 118.6 . . ?
C15 C16 C17 122.9(2) . . ?
C17 C16 H16 118.6 . . ?
N6 C38 C33 112.79(19) . . ?
N6 C38 C37 129.7(2) . . ?
C37 C38 C33 117.5(2) . . ?
O2 C6 N2 129.9(2) . . ?
O2 C6 C5 121.6(2) . . ?
N2 C6 C5 108.5(2) . . ?
N3 C13 C14 129.4(2) . . ?
N3 C13 C18 111.30(19) . . ?
C14 C13 C18 119.3(2) . . ?
C42 C43 C49 121.6(2) . . ?
C44 C43 C42 117.8(2) . . ?
C44 C43 C49 120.50(19) . . ?
C39 C40 H40 119.5 . . ?
C39 C40 C41 121.0(2) . . ?
C41 C40 H40 119.5 . . ?
C43 C42 H42 118.6 . . ?
C41 C42 C43 122.9(2) . . ?
C41 C42 H42 118.6 . . ?
C16 C15 C19 122.8(2) . . ?
C16 C15 C14 118.4(2) . . ?
C14 C15 C19 118.8(2) . . ?
N5 C33 C38 112.17(19) . . ?
C34 C33 N5 126.5(2) . . ?
C34 C33 C38 121.2(2) . . ?
O3 C44 C39 116.65(19) . . ?
O3 C44 C43 122.82(19) . . ?
C43 C44 C39 120.5(2) . . ?
C43 C49 C50 108.79(18) . . ?
C51 C49 C43 111.19(18) . . ?
C51 C49 C50 109.17(19) . . ?
C52 C49 C43 112.58(18) . . ?
C52 C49 C50 106.82(19) . . ?
C52 C49 C51 108.2(2) . . ?
Co1 C60 H60 126.2 . . ?
C61 C60 Co1 69.15(13) . . ?
C61 C60 H60 126.0 . . ?
C61 C60 C59 108.0(2) . . ?
C59 C60 Co1 70.27(14) . . ?
C59 C60 H60 126.0 . . ?
N2 C7 C12 112.1(2) . . ?
C8 C7 N2 126.7(2) . . ?
C8 C7 C12 121.1(2) . . ?
C13 C14 C15 121.1(2) . . ?
C13 C14 H14 119.5 . . ?
C15 C14 H14 119.5 . . ?
N4 C27 H27 119.2 . . ?
N4 C27 C28 121.6(2) . . ?
C28 C27 H27 119.2 . . ?
N1 C5 C6 114.83(19) . . ?
N1 C5 C4 121.6(2) . . ?
C4 C5 C6 123.6(2) . . ?
C17 C23 C26 112.63(18) . . ?
C17 C23 C25 111.21(18) . . ?
C17 C23 C24 108.75(18) . . ?
C26 C23 C25 107.24(19) . . ?
C26 C23 C24 107.67(19) . . ?
C24 C23 C25 109.24(19) . . ?
C28 C29 H29 120.6 . . ?
C28 C29 C30 118.7(2) . . ?
C30 C29 H29 120.6 . . ?
Co1 C61 H61 126.2 . . ?
C60 C61 Co1 69.93(13) . . ?
C60 C61 H61 125.9 . . ?
C60 C61 C62 108.2(2) . . ?
C62 C61 Co1 69.51(13) . . ?
C62 C61 H61 125.9 . . ?
Co2 C63 H63 126.1 . . ?
C64 C63 Co2 69.70(14) . . ?
C64 C63 H63 125.8 . . ?
C67 C63 Co2 69.93(13) . . ?
C67 C63 H63 125.8 . . ?
C67 C63 C64 108.4(2) . . ?
Co2 C64 H64 126.4 . . ?
C63 C64 Co2 69.21(13) . . ?
C63 C64 H64 126.3 . . ?
C63 C64 C65 107.4(2) . . ?
C65 C64 Co2 69.70(14) . . ?
C65 C64 H64 126.3 . . ?
C1 C2 H2 120.4 . . ?
C1 C2 C3 119.3(2) . . ?
C3 C2 H2 120.4 . . ?
Co1 C62 H62 126.3 . . ?
C61 C62 Co1 69.33(13) . . ?
C61 C62 H62 126.2 . . ?
C61 C62 C58 107.5(2) . . ?
C58 C62 Co1 69.75(13) . . ?
C58 C62 H62 126.2 . . ?
O1 C18 C13 116.37(19) . . ?
O1 C18 C17 123.21(19) . . ?
C17 C18 C13 120.4(2) . . ?
C12 C11 H11 119.8 . . ?
C10 C11 C12 120.4(2) . . ?
C10 C11 H11 119.8 . . ?
C11 C10 H10 119.5 . . ?
C9 C10 C11 121.0(2) . . ?
C9 C10 H10 119.5 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C36 C37 C38 120.2(2) . . ?
C36 C37 H37 119.9 . . ?
C38 C37 H37 119.9 . . ?
C27 C28 C29 119.5(2) . . ?
C27 C28 H28 120.2 . . ?
C29 C28 H28 120.2 . . ?
C16 C17 C23 121.5(2) . . ?
C18 C17 C16 117.7(2) . . ?
C18 C17 C23 120.75(19) . . ?
Co2 C68 H68 126.1 . . ?
C72 C68 Co2 69.80(13) . . ?
C72 C68 H68 125.9 . . ?
C72 C68 C69 108.2(2) . . ?
C69 C68 Co2 69.76(14) . . ?
C69 C68 H68 125.9 . . ?
N1 C1 C2 121.8(2) . . ?
N1 C1 H1 119.1 . . ?
C2 C1 H1 119.1 . . ?
Co1 C58 H58 126.3 . . ?
C62 C58 Co1 69.04(13) . . ?
C62 C58 H58 125.9 . . ?
C59 C58 Co1 70.34(13) . . ?
C59 C58 C62 108.2(2) . . ?
C59 C58 H58 125.9 . . ?
C7 C8 H8 120.1 . . ?
C7 C8 C9 119.8(2) . . ?
C9 C8 H8 120.1 . . ?
C47 C45 C41 113.12(19) . . ?
C47 C45 C46 107.8(2) . . ?
C47 C45 C48 107.7(2) . . ?
C46 C45 C41 109.1(2) . . ?
C46 C45 C48 109.1(2) . . ?
C48 C45 C41 110.00(19) . . ?
C40 C41 C45 119.6(2) . . ?
C42 C41 C40 118.3(2) . . ?
C42 C41 C45 122.2(2) . . ?
C36 C35 H35 120.1 . . ?
C36 C35 C34 119.8(2) . . ?
C34 C35 H35 120.1 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Co1 C59 H59 127.5 . . ?
C60 C59 Co1 68.95(13) . . ?
C60 C59 H59 126.0 . . ?
C58 C59 Co1 69.15(14) . . ?
C58 C59 C60 108.1(2) . . ?
C58 C59 H59 126.0 . . ?
Co2 C67 H67 126.2 . . ?
C63 C67 Co2 69.18(13) . . ?
C63 C67 H67 125.9 . . ?
C66 C67 Co2 70.29(14) . . ?
C66 C67 C63 108.2(2) . . ?
C66 C67 H67 125.9 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C33 C34 C35 119.9(2) . . ?
C33 C34 H34 120.0 . . ?
C35 C34 H34 120.0 . . ?
O4 C32 N5 129.7(2) . . ?
O4 C32 C31 121.5(2) . . ?
N5 C32 C31 108.8(2) . . ?
Co1 C53 H53 126.7 . . ?
C57 C53 Co1 69.46(13) . . ?
C57 C53 H53 126.1 . . ?
C57 C53 C54 107.8(2) . . ?
C54 C53 Co1 69.28(13) . . ?
C54 C53 H53 126.1 . . ?
C10 C9 C8 119.9(2) . . ?
C10 C9 H9 120.0 . . ?
C8 C9 H9 120.0 . . ?
C29 C30 H30 120.4 . . ?
C31 C30 C29 119.2(2) . . ?
C31 C30 H30 120.4 . . ?
C2 C3 H3 120.5 . . ?
C2 C3 C4 119.0(2) . . ?
C4 C3 H3 120.5 . . ?
Co2 C72 H72 126.7 . . ?
C68 C72 Co2 69.60(13) . . ?
C68 C72 H72 126.2 . . ?
C68 C72 C71 107.7(2) . . ?
C71 C72 Co2 69.11(13) . . ?
C71 C72 H72 126.2 . . ?
N4 C31 C32 114.82(19) . . ?
N4 C31 C30 121.4(2) . . ?
C30 C31 C32 123.8(2) . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
Co1 C57 H57 126.3 . . ?
C53 C57 Co1 69.87(13) . . ?
C53 C57 H57 125.9 . . ?
C53 C57 C56 108.1(2) . . ?
C56 C57 Co1 69.44(14) . . ?
C56 C57 H57 125.9 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C5 C4 C3 118.9(2) . . ?
C5 C4 H4 120.5 . . ?
C3 C4 H4 120.5 . . ?
Co2 C66 H66 127.3 . . ?
C67 C66 Co2 69.12(13) . . ?
C67 C66 H66 126.0 . . ?
C67 C66 C65 108.1(2) . . ?
C65 C66 Co2 69.19(14) . . ?
C65 C66 H66 126.0 . . ?
Co2 C65 H65 126.3 . . ?
C64 C65 Co2 69.16(13) . . ?
C64 C65 H65 126.0 . . ?
C66 C65 Co2 70.05(14) . . ?
C66 C65 C64 108.0(2) . . ?
C66 C65 H65 126.0 . . ?
C73 C74 H74 120.2 . . ?
C75 C74 H74 120.2 . . ?
C75 C74 C73 119.7(2) . . ?
C49 C52 H52A 109.5 . . ?
C49 C52 H52B 109.5 . . ?
C49 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
Co2 C71 H71 125.9 . . ?
C72 C71 Co2 70.02(13) . . ?
C72 C71 H71 126.0 . . ?
C70 C71 Co2 69.66(14) . . ?
C70 C71 C72 108.1(2) . . ?
C70 C71 H71 126.0 . . ?
C74 C73 H73 120.0 . . ?
C78 C73 C74 120.1(2) . . ?
C78 C73 H73 120.0 . . ?
Co2 C69 H69 126.7 . . ?
C68 C69 Co2 69.49(14) . . ?
C68 C69 H69 126.0 . . ?
C70 C69 Co2 69.35(14) . . ?
C70 C69 C68 108.0(2) . . ?
C70 C69 H69 126.0 . . ?
Co1 C54 H54 126.1 . . ?
C53 C54 Co1 69.88(14) . . ?
C53 C54 H54 126.1 . . ?
C53 C54 C55 107.8(2) . . ?
C55 C54 Co1 69.53(15) . . ?
C55 C54 H54 126.1 . . ?
Co2 C70 H70 126.1 . . ?
C71 C70 Co2 69.40(14) . . ?
C71 C70 H70 126.0 . . ?
C69 C70 Co2 70.09(14) . . ?
C69 C70 C71 108.0(2) . . ?
C69 C70 H70 126.0 . . ?
C75 C76 H76 120.4 . . ?
C77 C76 H76 120.4 . . ?
C77 C76 C75 119.2(2) . . ?
C74 C75 C76 120.2(2) . . ?
C74 C75 H75 119.9 . . ?
C76 C75 H75 119.9 . . ?
C81 C82 H82 120.0 . . ?
C83 C82 H82 120.0 . . ?
C83 C82 C81 120.0(3) . . ?
Co1 C56 H56 126.2 . . ?
C57 C56 Co1 69.67(13) . . ?
C57 C56 H56 126.0 . . ?
C55 C56 Co1 69.76(15) . . ?
C55 C56 C57 108.1(2) . . ?
C55 C56 H56 126.0 . . ?
C82 C81 H81 120.0 . . ?
C80 C81 C82 119.9(2) . . ?
C80 C81 H81 120.0 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C73 C78 H78 120.1 . . ?
C77 C78 C73 119.8(2) . . ?
C77 C78 H78 120.1 . . ?
C76 C77 H77 119.5 . . ?
C78 C77 C76 121.0(2) . . ?
C78 C77 H77 119.5 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C82 C83 H83 120.2 . . ?
C84 C83 C82 119.5(3) . . ?
C84 C83 H83 120.2 . . ?
C81 C80 H80 119.9 . . ?
C81 C80 C79 120.1(3) . . ?
C79 C80 H80 119.9 . . ?
Co1 C55 H55 126.5 . . ?
C54 C55 Co1 69.51(14) . . ?
C54 C55 H55 125.9 . . ?
C56 C55 Co1 69.69(15) . . ?
C56 C55 C54 108.2(2) . . ?
C56 C55 H55 125.9 . . ?
C83 C84 H84 119.3 . . ?
C83 C84 C79 121.3(3) . . ?
C79 C84 H84 119.3 . . ?
C80 C79 H79 120.5 . . ?
C84 C79 C80 119.1(3) . . ?
C84 C79 H79 120.5 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
C45 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ni1 O1 C18 C13 0.3(2) . . . . ?
Ni1 O1 C18 C17 178.88(17) . . . . ?
Ni1 N1 C5 C6 -4.8(2) . . . . ?
Ni1 N1 C5 C4 175.43(18) . . . . ?
Ni1 N1 C1 C2 -175.34(16) . . . . ?
Ni1 N3 C12 C7 -4.4(2) . . . . ?
Ni1 N3 C12 C11 173.59(19) . . . . ?
Ni1 N3 C13 C14 174.31(18) . . . . ?
Ni1 N3 C13 C18 -4.4(2) . . . . ?
Ni1 N2 C6 O2 179.2(2) . . . . ?
Ni1 N2 C6 C5 -0.4(2) . . . . ?
Ni1 N2 C7 C12 3.5(2) . . . . ?
Ni1 N2 C7 C8 -174.18(19) . . . . ?
Ni2 O3 C44 C39 -2.9(2) . . . . ?
Ni2 O3 C44 C43 175.17(16) . . . . ?
Ni2 N4 C27 C28 -176.08(17) . . . . ?
Ni2 N4 C31 C32 -4.1(2) . . . . ?
Ni2 N4 C31 C30 176.03(18) . . . . ?
Ni2 N6 C39 C40 175.22(18) . . . . ?
Ni2 N6 C39 C44 -4.4(2) . . . . ?
Ni2 N6 C38 C33 -3.4(2) . . . . ?
Ni2 N6 C38 C37 174.29(19) . . . . ?
Ni2 N5 C33 C38 4.3(2) . . . . ?
Ni2 N5 C33 C34 -173.26(19) . . . . ?
Ni2 N5 C32 O4 180.0(2) . . . . ?
Ni2 N5 C32 C31 0.2(2) . . . . ?
Co1 C60 C61 C62 -59.17(16) . . . . ?
Co1 C60 C59 C58 58.21(17) . . . . ?
Co1 C61 C62 C58 -59.53(16) . . . . ?
Co1 C62 C58 C59 -59.69(17) . . . . ?
Co1 C58 C59 C60 -58.09(16) . . . . ?
Co1 C53 C57 C56 -59.10(16) . . . . ?
Co1 C53 C54 C55 59.39(17) . . . . ?
Co1 C57 C56 C55 -59.41(18) . . . . ?
Co1 C54 C55 C56 59.17(18) . . . . ?
Co1 C56 C55 C54 -59.06(18) . . . . ?
Co2 C63 C64 C65 -59.45(17) . . . . ?
Co2 C63 C67 C66 59.70(17) . . . . ?
Co2 C64 C65 C66 -59.52(17) . . . . ?
Co2 C68 C72 C71 -58.81(16) . . . . ?
Co2 C68 C69 C70 58.84(18) . . . . ?
Co2 C67 C66 C65 58.38(17) . . . . ?
Co2 C72 C71 C70 -59.48(17) . . . . ?
Co2 C66 C65 C64 58.96(17) . . . . ?
Co2 C71 C70 C69 -59.70(18) . . . . ?
Co2 C69 C70 C71 59.26(17) . . . . ?
O3 Ni2 N4 C27 -0.92(19) . . . . ?
O3 Ni2 N4 C31 -177.97(15) . . . . ?
O3 Ni2 N6 C39 2.46(15) . . . . ?
O3 Ni2 N6 C38 -173.77(15) . . . . ?
O1 Ni1 N1 C5 -176.80(15) . . . . ?
O1 Ni1 N1 C1 -0.7(2) . . . . ?
O1 Ni1 N3 C12 -174.22(15) . . . . ?
O1 Ni1 N3 C13 3.82(15) . . . . ?
O1 C18 C17 C16 177.01(18) . . . . ?
O1 C18 C17 C23 -3.5(3) . . . . ?
O2 C6 C5 N1 -176.2(2) . . . . ?
O2 C6 C5 C4 3.5(4) . . . . ?
O4 C32 C31 N4 -177.2(2) . . . . ?
O4 C32 C31 C30 2.7(4) . . . . ?
N1 Ni1 O1 C18 176.55(13) . . . . ?
N1 Ni1 N2 C6 -1.79(17) . . . . ?
N1 Ni1 N2 C7 176.44(16) . . . . ?
N1 C5 C4 C3 0.6(4) . . . . ?
N4 Ni2 O3 C44 178.78(13) . . . . ?
N4 Ni2 N5 C33 176.64(16) . . . . ?
N4 Ni2 N5 C32 -1.99(17) . . . . ?
N4 C27 C28 C29 0.1(3) . . . . ?
N6 Ni2 O3 C44 0.25(14) . . . . ?
N6 Ni2 N5 C33 -5.02(16) . . . . ?
N6 Ni2 N5 C32 176.35(18) . . . . ?
N6 C39 C40 C41 178.2(2) . . . . ?
N6 C39 C44 O3 4.8(3) . . . . ?
N6 C39 C44 C43 -173.27(19) . . . . ?
N6 C38 C33 N5 -0.6(3) . . . . ?
N6 C38 C33 C34 177.1(2) . . . . ?
N6 C38 C37 C36 -176.5(2) . . . . ?
N3 Ni1 O1 C18 -2.27(14) . . . . ?
N3 Ni1 N2 C6 176.96(18) . . . . ?
N3 Ni1 N2 C7 -4.81(16) . . . . ?
N3 C12 C7 N2 0.5(3) . . . . ?
N3 C12 C7 C8 178.3(2) . . . . ?
N3 C12 C11 C10 -177.3(2) . . . . ?
N3 C13 C14 C15 179.0(2) . . . . ?
N3 C13 C18 O1 2.6(3) . . . . ?
N3 C13 C18 C17 -175.98(19) . . . . ?
N2 Ni1 N1 C5 3.69(16) . . . . ?
N2 Ni1 N1 C1 179.8(2) . . . . ?
N2 Ni1 N3 C12 5.18(15) . . . . ?
N2 Ni1 N3 C13 -176.78(16) . . . . ?
N2 C6 C5 N1 3.4(3) . . . . ?
N2 C6 C5 C4 -176.8(2) . . . . ?
N2 C7 C8 C9 176.6(2) . . . . ?
N5 Ni2 N4 C27 -179.58(19) . . . . ?
N5 Ni2 N4 C31 3.37(16) . . . . ?
N5 Ni2 N6 C39 -179.01(15) . . . . ?
N5 Ni2 N6 C38 4.77(15) . . . . ?
N5 C33 C34 C35 177.1(2) . . . . ?
N5 C32 C31 N4 2.6(3) . . . . ?
N5 C32 C31 C30 -177.6(2) . . . . ?
C19 C15 C14 C13 177.39(19) . . . . ?
C39 N6 C38 C33 -178.7(2) . . . . ?
C39 N6 C38 C37 -1.0(4) . . . . ?
C39 C40 C41 C42 -2.9(3) . . . . ?
C39 C40 C41 C45 177.92(19) . . . . ?
C12 N3 C13 C14 -8.1(4) . . . . ?
C12 N3 C13 C18 173.2(2) . . . . ?
C12 C7 C8 C9 -0.8(4) . . . . ?
C12 C11 C10 C9 -0.5(4) . . . . ?
C36 C35 C34 C33 1.1(4) . . . . ?
C16 C15 C14 C13 -1.0(3) . . . . ?
C38 N6 C39 C40 -9.4(4) . . . . ?
C38 N6 C39 C44 170.9(2) . . . . ?
C38 C33 C34 C35 -0.2(4) . . . . ?
C6 N2 C7 C12 -178.5(2) . . . . ?
C6 N2 C7 C8 3.8(4) . . . . ?
C6 C5 C4 C3 -179.2(2) . . . . ?
C13 N3 C12 C7 178.1(2) . . . . ?
C13 N3 C12 C11 -4.0(4) . . . . ?
C13 C18 C17 C16 -4.5(3) . . . . ?
C13 C18 C17 C23 174.99(19) . . . . ?
C43 C42 C41 C40 3.3(3) . . . . ?
C43 C42 C41 C45 -177.5(2) . . . . ?
C40 C39 C44 O3 -174.85(18) . . . . ?
C40 C39 C44 C43 7.0(3) . . . . ?
C42 C43 C44 O3 175.43(19) . . . . ?
C42 C43 C44 C39 -6.6(3) . . . . ?
C42 C43 C49 C50 119.3(2) . . . . ?
C42 C43 C49 C51 -120.5(2) . . . . ?
C42 C43 C49 C52 1.1(3) . . . . ?
C15 C16 C17 C23 -178.4(2) . . . . ?
C15 C16 C17 C18 1.1(3) . . . . ?
C33 N5 C32 O4 1.6(4) . . . . ?
C33 N5 C32 C31 -178.2(2) . . . . ?
C33 C38 C37 C36 1.2(3) . . . . ?
C44 C39 C40 C41 -2.2(3) . . . . ?
C44 C43 C42 C41 1.4(3) . . . . ?
C44 C43 C49 C50 -57.8(3) . . . . ?
C44 C43 C49 C51 62.4(3) . . . . ?
C44 C43 C49 C52 -176.0(2) . . . . ?
C49 C43 C42 C41 -175.78(19) . . . . ?
C49 C43 C44 O3 -7.4(3) . . . . ?
C49 C43 C44 C39 170.63(19) . . . . ?
C60 C61 C62 Co1 59.43(16) . . . . ?
C60 C61 C62 C58 -0.1(3) . . . . ?
C7 N2 C6 O2 1.3(4) . . . . ?
C7 N2 C6 C5 -178.3(2) . . . . ?
C7 C12 C11 C10 0.6(3) . . . . ?
C7 C8 C9 C10 0.9(4) . . . . ?
C14 C13 C18 O1 -176.19(18) . . . . ?
C14 C13 C18 C17 5.2(3) . . . . ?
C27 N4 C31 C32 178.59(19) . . . . ?
C27 N4 C31 C30 -1.3(3) . . . . ?
C5 N1 C1 C2 0.5(3) . . . . ?
C29 C30 C31 N4 0.9(4) . . . . ?
C29 C30 C31 C32 -179.0(2) . . . . ?
C61 C60 C59 Co1 -59.06(16) . . . . ?
C61 C60 C59 C58 -0.8(3) . . . . ?
C61 C62 C58 Co1 59.26(16) . . . . ?
C61 C62 C58 C59 -0.4(3) . . . . ?
C63 C64 C65 Co2 59.14(17) . . . . ?
C63 C64 C65 C66 -0.4(3) . . . . ?
C63 C67 C66 Co2 -59.01(16) . . . . ?
C63 C67 C66 C65 -0.6(3) . . . . ?
C64 C63 C67 Co2 -59.30(16) . . . . ?
C64 C63 C67 C66 0.4(3) . . . . ?
C2 C3 C4 C5 0.4(4) . . . . ?
C62 C58 C59 Co1 58.88(17) . . . . ?
C62 C58 C59 C60 0.8(3) . . . . ?
C18 C13 C14 C15 -2.4(3) . . . . ?
C11 C12 C7 N2 -177.69(19) . . . . ?
C11 C12 C7 C8 0.1(3) . . . . ?
C11 C10 C9 C8 -0.2(4) . . . . ?
C20 C19 C15 C16 -122.2(2) . . . . ?
C20 C19 C15 C14 59.5(3) . . . . ?
C37 C36 C35 C34 -0.9(4) . . . . ?
C37 C38 C33 N5 -178.58(19) . . . . ?
C37 C38 C33 C34 -0.9(3) . . . . ?
C28 C29 C30 C31 0.0(4) . . . . ?
C17 C16 C15 C19 -176.62(19) . . . . ?
C17 C16 C15 C14 1.7(3) . . . . ?
C68 C72 C71 Co2 59.12(16) . . . . ?
C68 C72 C71 C70 -0.4(3) . . . . ?
C68 C69 C70 Co2 -58.92(18) . . . . ?
C68 C69 C70 C71 0.3(3) . . . . ?
C1 N1 C5 C6 178.70(19) . . . . ?
C1 N1 C5 C4 -1.0(3) . . . . ?
C1 C2 C3 C4 -0.9(4) . . . . ?
C35 C36 C37 C38 -0.3(4) . . . . ?
C22 C19 C15 C16 -1.6(3) . . . . ?
C22 C19 C15 C14 -179.8(2) . . . . ?
C21 C19 C15 C16 119.0(2) . . . . ?
C21 C19 C15 C14 -59.3(3) . . . . ?
C59 C60 C61 Co1 59.75(16) . . . . ?
C59 C60 C61 C62 0.6(3) . . . . ?
C67 C63 C64 Co2 59.44(16) . . . . ?
C67 C63 C64 C65 0.0(3) . . . . ?
C67 C66 C65 Co2 -58.34(17) . . . . ?
C67 C66 C65 C64 0.6(3) . . . . ?
C26 C23 C17 C16 -1.7(3) . . . . ?
C26 C23 C17 C18 178.87(19) . . . . ?
C32 N5 C33 C38 -177.3(2) . . . . ?
C32 N5 C33 C34 5.2(4) . . . . ?
C53 C57 C56 Co1 59.37(16) . . . . ?
C53 C57 C56 C55 0.0(3) . . . . ?
C53 C54 C55 Co1 -59.61(17) . . . . ?
C53 C54 C55 C56 -0.4(3) . . . . ?
C30 C29 C28 C27 -0.4(4) . . . . ?
C3 C2 C1 N1 0.5(3) . . . . ?
C72 C68 C69 Co2 -59.41(17) . . . . ?
C72 C68 C69 C70 -0.6(3) . . . . ?
C72 C71 C70 Co2 59.71(16) . . . . ?
C72 C71 C70 C69 0.0(3) . . . . ?
C31 N4 C27 C28 0.8(3) . . . . ?
C25 C23 C17 C16 -122.1(2) . . . . ?
C25 C23 C17 C18 58.5(3) . . . . ?
C57 C53 C54 Co1 -58.98(16) . . . . ?
C57 C53 C54 C55 0.4(3) . . . . ?
C57 C56 C55 Co1 59.35(17) . . . . ?
C57 C56 C55 C54 0.3(3) . . . . ?
C74 C73 C78 C77 -0.6(4) . . . . ?
C73 C74 C75 C76 -0.1(4) . . . . ?
C73 C78 C77 C76 -0.5(4) . . . . ?
C69 C68 C72 Co2 59.39(17) . . . . ?
C69 C68 C72 C71 0.6(3) . . . . ?
C54 C53 C57 Co1 58.87(16) . . . . ?
C54 C53 C57 C56 -0.2(3) . . . . ?
C75 C74 C73 C78 0.9(4) . . . . ?
C75 C76 C77 C78 1.3(4) . . . . ?
C82 C81 C80 C79 -0.7(4) . . . . ?
C82 C83 C84 C79 -1.3(4) . . . . ?
C81 C82 C83 C84 -0.4(4) . . . . ?
C81 C80 C79 C84 -1.0(4) . . . . ?
C47 C45 C41 C40 -172.4(2) . . . . ?
C47 C45 C41 C42 8.5(3) . . . . ?
C77 C76 C75 C74 -0.9(4) . . . . ?
C24 C23 C17 C16 117.6(2) . . . . ?
C24 C23 C17 C18 -61.9(3) . . . . ?
C83 C82 C81 C80 1.4(4) . . . . ?
C83 C84 C79 C80 2.0(4) . . . . ?
C46 C45 C41 C40 67.6(3) . . . . ?
C46 C45 C41 C42 -111.5(3) . . . . ?
C48 C45 C41 C40 -52.0(3) . . . . ?
C48 C45 C41 C42 128.9(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method Layering
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Oxygen-sensitive,Oxygen-sensitive
