# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2019

####################################################################### 
# 
# 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_123
_database_code_depnum_ccdc_archive 'CCDC 1506214'
loop_
_audit_author_name
_audit_author_address
'Fe complex'
;Nanjing Forestry University
China
;
_audit_update_record             
;
2019-04-06 deposited with the CCDC.	2019-05-01 downloaded from the CCDC.
;
_audit_creation_date             2019-04-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C14 H14 Cl2 Fe N3 O4'
_chemical_formula_sum            'C14 H13 Cl2 Fe N3 O4'
_chemical_formula_weight         414.02
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 '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                   8.177(3)
_cell_length_b                   22.891(7)
_cell_length_c                   10.113(2)
_cell_angle_alpha                90
_cell_angle_beta                 117.87(2)
_cell_angle_gamma                90
_cell_volume                     1673.4(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2562
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.45
_shelx_estimated_absorpt_T_max   0.789
_shelx_estimated_absorpt_T_min   0.746
_exptl_absorpt_coefficient_mu    1.244
_exptl_absorpt_correction_T_max  0.7890
_exptl_absorpt_correction_T_min  0.7462
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.643
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             840
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.2
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0377
_diffrn_reflns_av_unetI/netI     0.0417
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            8390
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.050
_diffrn_reflns_theta_max         25.050
_diffrn_reflns_theta_min         1.779
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2338
_reflns_number_total             2964
_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 v8.34A (Bruker, 2013)'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.486
_refine_diff_density_min         -0.536
_refine_diff_density_rms         0.089
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         2964
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0587
_refine_ls_R_factor_gt           0.0416
_refine_ls_restrained_S_all      1.092
_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)+(0.0597P)²+1.2363P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1034
_refine_ls_wR_factor_ref         0.1219
_refine_special_details          ?
_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
2. Restrained distances
 O4-H4A = O4-H4B
 0.85 with sigma of 0.01
 H4A-H4B
 1.35 with sigma of 0.01
3.a Aromatic/amide H refined with riding coordinates:
 N2(H2), C2(H2A), C7(H7), C8(H8), C9(H9), C11(H11), C12(H12), C13(H13), C14(H14)
3.b Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.15522(7) 0.91323(2) 0.67065(5) 0.02375(18) Uani 1 1 d . . . . .
Cl1 Cl 0.36861(15) 0.83580(4) 0.70241(10) 0.0390(3) Uani 1 1 d . . . . .
Cl2 Cl 0.35307(14) 0.98445(4) 0.66626(11) 0.0396(3) Uani 1 1 d . . . . .
O1 O 0.2266(3) 0.91103(10) 0.8885(3) 0.0281(6) Uani 1 1 d . . . . .
O2 O 0.0094(3) 0.90457(10) 0.4595(3) 0.0270(6) Uani 1 1 d . . . . .
O3 O -0.1303(4) 0.92153(11) 0.1707(3) 0.0335(6) Uani 1 1 d . . . . .
O4 O -0.0374(4) 0.97812(11) 0.6592(3) 0.0335(6) Uani 1 1 d D . . . .
N1 N 0.2988(5) 0.85062(15) 1.3807(4) 0.0397(9) Uani 1 1 d . . . . .
N2 N 0.0239(4) 0.83384(13) 0.8325(3) 0.0325(8) Uani 1 1 d . . . . .
H2 H -0.026260 0.805922 0.857731 0.039 Uiso 1 1 calc R . . . .
N3 N -0.0152(4) 0.84790(13) 0.6869(3) 0.0280(7) Uani 1 1 d . . . . .
C1 C 0.1488(5) 0.86974(16) 0.9246(4) 0.0268(8) Uani 1 1 d . . . . .
C2 C -0.1405(5) 0.81659(16) 0.5825(4) 0.0298(9) Uani 1 1 d . . . . .
H2A H -0.196503 0.787073 0.610206 0.036 Uiso 1 1 calc R . . . .
C3 C -0.1984(5) 0.82467(15) 0.4260(4) 0.0261(8) Uani 1 1 d . . . . .
C4 C -0.1270(5) 0.86905(15) 0.3714(4) 0.0241(8) Uani 1 1 d . . . . .
C5 C -0.2045(5) 0.87645(15) 0.2144(4) 0.0259(8) Uani 1 1 d . . . . .
C6 C -0.2253(7) 0.9386(2) 0.0170(4) 0.0505(12) Uani 1 1 d . . . . .
H6A H -0.216192 0.907908 -0.044003 0.076 Uiso 1 1 calc GR . . . .
H6B H -0.170318 0.973540 0.003080 0.076 Uiso 1 1 calc GR . . . .
H6C H -0.353110 0.945712 -0.011319 0.076 Uiso 1 1 calc GR . . . .
C7 C -0.3409(5) 0.83960(17) 0.1181(4) 0.0313(9) Uani 1 1 d . . . . .
H7 H -0.390880 0.844892 0.015295 0.038 Uiso 1 1 calc R . . . .
C8 C -0.4046(5) 0.79427(17) 0.1742(4) 0.0343(9) Uani 1 1 d . . . . .
H8 H -0.494889 0.768874 0.108625 0.041 Uiso 1 1 calc R . . . .
C9 C -0.3354(5) 0.78700(17) 0.3244(4) 0.0324(9) Uani 1 1 d . . . . .
H9 H -0.379363 0.756699 0.360428 0.039 Uiso 1 1 calc R . . . .
C10 C 0.2004(5) 0.86225(15) 1.0857(4) 0.0263(8) Uani 1 1 d . . . . .
C11 C 0.1388(5) 0.81498(18) 1.1358(4) 0.0344(9) Uani 1 1 d . . . . .
H11 H 0.063278 0.786846 1.068714 0.041 Uiso 1 1 calc R . . . .
C12 C 0.1905(6) 0.81015(19) 1.2852(4) 0.0396(10) Uani 1 1 d . . . . .
H12 H 0.149929 0.778585 1.319961 0.048 Uiso 1 1 calc R . . . .
C13 C 0.3592(6) 0.8964(2) 1.3357(4) 0.0419(11) Uani 1 1 d . . . . .
H13 H 0.432667 0.924172 1.405371 0.050 Uiso 1 1 calc R . . . .
C14 C 0.3152(6) 0.90343(17) 1.1884(4) 0.0343(9) Uani 1 1 d . . . . .
H14 H 0.360804 0.934949 1.157678 0.041 Uiso 1 1 calc R . . . .
H4A H -0.002(6) 1.0126(8) 0.687(5) 0.054(15) Uiso 1 1 d D . . . .
H4B H -0.140(5) 0.980(2) 0.582(5) 0.15(3) Uiso 1 1 d D . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 Cl1 2.4012(12) . ?
Fe1 Cl2 2.3116(12) . ?
Fe1 O1 1.999(2) . ?
Fe1 O2 1.908(2) . ?
Fe1 O4 2.128(3) . ?
Fe1 N3 2.102(3) . ?
O1 C1 1.284(4) . ?
O2 C4 1.330(4) . ?
O3 C5 1.371(4) . ?
O3 C6 1.429(4) . ?
O4 H4A 0.842(10) . ?
O4 H4B 0.841(10) . ?
N1 C12 1.333(5) . ?
N1 C13 1.327(5) . ?
N2 H2 0.8600 . ?
N2 N3 1.391(4) . ?
N2 C1 1.302(5) . ?
N3 C2 1.291(5) . ?
C1 C10 1.489(5) . ?
C2 H2A 0.9300 . ?
C2 C3 1.436(5) . ?
C3 C4 1.407(5) . ?
C3 C9 1.407(5) . ?
C4 C5 1.418(5) . ?
C5 C7 1.374(5) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 H7 0.9300 . ?
C7 C8 1.396(6) . ?
C8 H8 0.9300 . ?
C8 C9 1.361(5) . ?
C9 H9 0.9300 . ?
C10 C11 1.385(5) . ?
C10 C14 1.392(5) . ?
C11 H11 0.9300 . ?
C11 C12 1.370(5) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C13 C14 1.369(5) . ?
C14 H14 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl2 Fe1 Cl1 92.97(5) . . ?
O1 Fe1 Cl1 90.83(8) . . ?
O1 Fe1 Cl2 101.11(8) . . ?
O1 Fe1 O4 84.53(10) . . ?
O1 Fe1 N3 76.01(10) . . ?
O2 Fe1 Cl1 96.19(8) . . ?
O2 Fe1 Cl2 97.39(8) . . ?
O2 Fe1 O1 159.83(11) . . ?
O2 Fe1 O4 87.27(11) . . ?
O2 Fe1 N3 85.61(11) . . ?
O4 Fe1 Cl1 174.53(8) . . ?
O4 Fe1 Cl2 90.78(9) . . ?
N3 Fe1 Cl1 86.05(9) . . ?
N3 Fe1 Cl2 176.93(8) . . ?
N3 Fe1 O4 90.00(12) . . ?
C1 O1 Fe1 113.8(2) . . ?
C4 O2 Fe1 134.6(2) . . ?
C5 O3 C6 117.3(3) . . ?
Fe1 O4 H4A 120(3) . . ?
Fe1 O4 H4B 119(4) . . ?
H4A O4 H4B 107.0(17) . . ?
C13 N1 C12 121.9(3) . . ?
N3 N2 H2 125.5 . . ?
C1 N2 H2 125.5 . . ?
C1 N2 N3 109.1(3) . . ?
N2 N3 Fe1 114.5(2) . . ?
C2 N3 Fe1 129.2(3) . . ?
C2 N3 N2 116.1(3) . . ?
O1 C1 N2 126.0(3) . . ?
O1 C1 C10 118.1(3) . . ?
N2 C1 C10 115.9(3) . . ?
N3 C2 H2A 118.1 . . ?
N3 C2 C3 123.8(3) . . ?
C3 C2 H2A 118.1 . . ?
C4 C3 C2 122.8(3) . . ?
C9 C3 C2 117.8(3) . . ?
C9 C3 C4 119.4(3) . . ?
O2 C4 C3 123.4(3) . . ?
O2 C4 C5 118.2(3) . . ?
C3 C4 C5 118.4(3) . . ?
O3 C5 C4 114.7(3) . . ?
O3 C5 C7 124.6(3) . . ?
C7 C5 C4 120.7(3) . . ?
O3 C6 H6A 109.5 . . ?
O3 C6 H6B 109.5 . . ?
O3 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7 119.9 . . ?
C5 C7 C8 120.1(3) . . ?
C8 C7 H7 119.9 . . ?
C7 C8 H8 119.8 . . ?
C9 C8 C7 120.4(3) . . ?
C9 C8 H8 119.8 . . ?
C3 C9 H9 119.5 . . ?
C8 C9 C3 120.9(4) . . ?
C8 C9 H9 119.5 . . ?
C11 C10 C1 121.6(3) . . ?
C11 C10 C14 119.3(3) . . ?
C14 C10 C1 119.1(3) . . ?
C10 C11 H11 120.4 . . ?
C12 C11 C10 119.3(4) . . ?
C12 C11 H11 120.4 . . ?
N1 C12 C11 120.1(4) . . ?
N1 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?
N1 C13 H13 119.5 . . ?
N1 C13 C14 121.0(4) . . ?
C14 C13 H13 119.5 . . ?
C10 C14 H14 120.8 . . ?
C13 C14 C10 118.4(4) . . ?
C13 C14 H14 120.8 . . ?

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
Fe1 O1 C1 N2 -4.9(5) . . . . ?
Fe1 O1 C1 C10 176.7(2) . . . . ?
Fe1 O2 C4 C3 -0.4(5) . . . . ?
Fe1 O2 C4 C5 179.4(2) . . . . ?
Fe1 N3 C2 C3 -5.3(6) . . . . ?
O1 C1 C10 C11 -172.7(3) . . . . ?
O1 C1 C10 C14 6.5(5) . . . . ?
O2 C4 C5 O3 -1.4(5) . . . . ?
O2 C4 C5 C7 177.6(3) . . . . ?
O3 C5 C7 C8 178.8(3) . . . . ?
N1 C13 C14 C10 2.0(6) . . . . ?
N2 N3 C2 C3 -179.8(3) . . . . ?
N2 C1 C10 C11 8.8(5) . . . . ?
N2 C1 C10 C14 -172.0(4) . . . . ?
N3 N2 C1 O1 -1.1(5) . . . . ?
N3 N2 C1 C10 177.4(3) . . . . ?
N3 C2 C3 C4 -1.9(6) . . . . ?
N3 C2 C3 C9 179.5(4) . . . . ?
C1 N2 N3 Fe1 6.2(4) . . . . ?
C1 N2 N3 C2 -178.5(3) . . . . ?
C1 C10 C11 C12 180.0(4) . . . . ?
C1 C10 C14 C13 179.1(4) . . . . ?
C2 C3 C4 O2 5.1(6) . . . . ?
C2 C3 C4 C5 -174.7(3) . . . . ?
C2 C3 C9 C8 176.2(4) . . . . ?
C3 C4 C5 O3 178.4(3) . . . . ?
C3 C4 C5 C7 -2.6(5) . . . . ?
C4 C3 C9 C8 -2.5(6) . . . . ?
C4 C5 C7 C8 -0.1(6) . . . . ?
C5 C7 C8 C9 1.5(6) . . . . ?
C6 O3 C5 C4 -168.1(3) . . . . ?
C6 O3 C5 C7 13.0(5) . . . . ?
C7 C8 C9 C3 -0.2(6) . . . . ?
C9 C3 C4 O2 -176.3(3) . . . . ?
C9 C3 C4 C5 3.8(5) . . . . ?
C10 C11 C12 N1 0.0(6) . . . . ?
C11 C10 C14 C13 -1.7(6) . . . . ?
C12 N1 C13 C14 -1.2(6) . . . . ?
C13 N1 C12 C11 0.2(6) . . . . ?
C14 C10 C11 C12 0.8(6) . . . . ?

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

data_20181024njlydx_0m
_database_code_depnum_ccdc_archive 'CCDC 1885799'
loop_
_audit_author_name
_audit_author_address
'Ni complex'
;Nanjing Forestry University
China
;
_audit_update_record             
;
2018-12-18 deposited with the CCDC.	2019-05-01 downloaded from the CCDC.
;
_audit_creation_date             2018-11-21
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C52 H38 N10 Ni2 O6'
_chemical_formula_sum            'C52 H38 N10 Ni2 O6'
_chemical_formula_weight         1016.34
_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      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                   12.2869(8)
_cell_length_b                   21.9321(11)
_cell_length_c                   24.0672(13)
_cell_angle_alpha                90
_cell_angle_beta                 102.135(2)
_cell_angle_gamma                90
_cell_volume                     6340.7(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9203
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      26.559
_cell_measurement_theta_min      2.259
_shelx_estimated_absorpt_T_max   0.910
_shelx_estimated_absorpt_T_min   0.856
_exptl_absorpt_coefficient_mu    0.640
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5913
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1456 before and 0.0749 after correction.
The Ratio of minimum to maximum transmission is 0.7931.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic light yellow'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.065
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2096
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0627
_diffrn_reflns_av_unetI/netI     0.0711
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            38138
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.153
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker SMART APEXII DUO CCD'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7948
_reflns_number_total             11108
_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 v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.628
_refine_diff_density_min         -0.718
_refine_diff_density_rms         0.104
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     633
_refine_ls_number_reflns         11108
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0942
_refine_ls_R_factor_gt           0.0656
_refine_ls_restrained_S_all      1.107
_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)+(0.0944P)²+5.8717P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1695
_refine_ls_wR_factor_ref         0.1838
_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:
 C16(H16), C18(H18), C0AA(H0AA), C27(H27), C28(H28), C30(H30), C34(H34),
 C38(H38), C40(H40), C41(H41), C42(H42), C45(H45), C47(H47), C48(H48), C50(H50),
  C53(H53), C55(H55), C56(H56), C57(H57), C58(H58), C59(H59), C61(H61),
 C62(H62), C63(H63), C64(H64), C65(H65), C68(H68), C70(H70), C72(H72), C75(H75),
  C77(H77), C2(H2)
2.b Idealised Me refined as rotating group:
 C76(H76A,H76B,H76C), C83(H83A,H83B,H83C)
;
_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
Ni1 Ni 0.29852(4) 0.37035(2) 0.03261(2) 0.01364(16) Uani 1 1 d . . . . .
Ni2 Ni 0.71462(5) 0.40930(2) 0.38880(2) 0.01573(16) Uani 1 1 d . . . . .
O1 O 0.4189(2) 0.38606(12) 0.10416(12) 0.0169(7) Uani 1 1 d . . . . .
O4 O 0.6636(2) 0.33102(12) 0.42464(12) 0.0161(6) Uani 1 1 d . . . . .
O5 O 0.7460(3) 0.49342(12) 0.36002(12) 0.0203(7) Uani 1 1 d . . . . .
O2 O 0.1720(2) 0.34596(13) -0.03060(12) 0.0190(7) Uani 1 1 d . . . . .
N20 N 0.8339(3) 0.42373(15) 0.46458(15) 0.0176(8) Uani 1 1 d . . . . .
O3 O 0.0203(3) 0.33221(14) -0.12098(13) 0.0263(8) Uani 1 1 d . . . . .
N21 N 0.3410(3) 0.44255(15) -0.01434(15) 0.0158(8) Uani 1 1 d . . . . .
N8 N 0.3143(3) 0.31530(15) 0.14239(13) 0.0128(7) Uani 1 1 d . . . . .
N9 N 0.8559(3) 0.37318(16) 0.36660(16) 0.0216(8) Uani 1 1 d . . . . .
N10 N 0.5905(3) 0.44212(15) 0.42130(15) 0.0170(8) Uani 1 1 d . . . . .
O6 O 0.8101(3) 0.59019(14) 0.31440(14) 0.0311(8) Uani 1 1 d . . . . .
N22 N 0.1957(3) 0.44094(15) 0.05522(14) 0.0162(8) Uani 1 1 d . . . . .
N14 N 0.6102(3) 0.38736(15) 0.30887(15) 0.0173(8) Uani 1 1 d . . . . .
N15 N 0.2496(3) 0.31338(15) 0.08718(15) 0.0158(8) Uani 1 1 d . . . . .
C16 C 0.8201(4) 0.4459(2) 0.51430(19) 0.0251(11) Uani 1 1 d . . . . .
H16 H 0.748664 0.456699 0.517830 0.030 Uiso 1 1 calc R . . . .
C17 C 0.3965(3) 0.35408(17) 0.14558(17) 0.0133(9) Uani 1 1 d . . . . .
C18 C 0.5379(4) 0.41545(18) 0.21237(18) 0.0178(9) Uani 1 1 d . . . . .
H18 H 0.537507 0.443294 0.183188 0.021 Uiso 1 1 calc R . . . .
N50 N 0.5336(3) 0.39885(15) 0.44738(16) 0.0212(9) Uani 1 1 d . . . . .
C21 C 0.0768(3) 0.27962(17) 0.02610(18) 0.0158(9) Uani 1 1 d . . . . .
C22 C 0.9370(4) 0.40725(19) 0.46046(19) 0.0215(10) Uani 1 1 d . . . . .
C0AA C 0.1235(4) 0.4389(2) 0.0889(2) 0.0227(10) Uani 1 1 d . . . . .
H0AA H 0.118884 0.403289 0.109280 0.027 Uiso 1 1 calc R . . . .
C24 C 0.0007(4) 0.30244(18) -0.07414(19) 0.0212(10) Uani 1 1 d . . . . .
C25 C 0.2804(4) 0.49383(18) -0.01120(18) 0.0174(9) Uani 1 1 d . . . . .
C26 C 0.1349(4) 0.54465(18) 0.02871(19) 0.0199(10) Uani 1 1 d . . . . .
C27 C 0.2212(4) 0.59851(18) -0.03853(19) 0.0203(10) Uani 1 1 d . . . . .
H27 H 0.227568 0.633428 -0.059539 0.024 Uiso 1 1 calc R . . . .
C28 C 0.1580(3) 0.28272(17) 0.07851(18) 0.0145(9) Uani 1 1 d . . . . .
H28 H 0.143209 0.260553 0.109026 0.017 Uiso 1 1 calc R . . . .
C29 C 0.4715(4) 0.36380(18) 0.20243(19) 0.0182(9) Uani 1 1 d . . . . .
C30 C 0.0583(4) 0.5404(2) 0.06438(19) 0.0220(10) Uani 1 1 d . . . . .
H30 H 0.011063 0.572880 0.066983 0.026 Uiso 1 1 calc R . . . .
C31 C 0.9489(4) 0.38074(19) 0.4075(2) 0.0252(11) Uani 1 1 d . . . . .
C32 C 0.2914(4) 0.54707(18) -0.04292(18) 0.0197(10) Uani 1 1 d . . . . .
C23 C 0.2016(4) 0.49327(17) 0.02492(18) 0.0168(9) Uani 1 1 d . . . . .
C34 C 0.0530(4) 0.4880(2) 0.0957(2) 0.0247(11) Uani 1 1 d . . . . .
H34 H 0.004420 0.485160 0.120419 0.030 Uiso 1 1 calc R . . . .
C35 C 0.5795(4) 0.34491(19) 0.44541(19) 0.0203(10) Uani 1 1 d . . . . .
C36 C 1.0307(4) 0.4139(2) 0.5056(2) 0.0279(11) Uani 1 1 d . . . . .
C37 C 0.5205(4) 0.29408(19) 0.46900(19) 0.0193(10) Uani 1 1 d . . . . .
C38 C -0.0197(4) 0.24502(19) 0.02602(19) 0.0191(10) Uani 1 1 d . . . . .
H38 H -0.026674 0.224868 0.059095 0.023 Uiso 1 1 calc R . . . .
C39 C 0.0882(4) 0.31063(18) -0.02541(18) 0.0176(9) Uani 1 1 d . . . . .
C40 C 0.4780(4) 0.32376(19) 0.24770(18) 0.0196(10) Uani 1 1 d . . . . .
H40 H 0.435442 0.288353 0.243332 0.024 Uiso 1 1 calc R . . . .
C41 C 0.6035(4) 0.4257(2) 0.26453(19) 0.0231(10) Uani 1 1 d . . . . .
H41 H 0.646158 0.461061 0.269869 0.028 Uiso 1 1 calc R . . . .
C42 C 0.3714(4) 0.54616(19) -0.0768(2) 0.0228(10) Uani 1 1 d . . . . .
H42 H 0.381326 0.580234 -0.098174 0.027 Uiso 1 1 calc R . . . .
C43 C 0.6936(4) 0.54399(19) 0.36841(17) 0.0175(10) Uani 1 1 d . . . . .
C44 C 0.6080(4) 0.54918(18) 0.39800(19) 0.0225(11) Uani 1 1 d . . . . .
C45 C -0.1026(4) 0.2401(2) -0.0205(2) 0.0248(11) Uani 1 1 d . . . . .
H45 H -0.166104 0.217693 -0.018903 0.030 Uiso 1 1 calc R . . . .
C46 C 0.7286(4) 0.59863(19) 0.34488(19) 0.0253(11) Uani 1 1 d . . . . .
C47 C 0.4347(4) 0.4953(2) -0.0783(2) 0.0267(11) Uani 1 1 d . . . . .
H47 H 0.489554 0.494657 -0.099706 0.032 Uiso 1 1 calc R . . . .
C48 C 0.1470(4) 0.59751(19) -0.0050(2) 0.0240(11) Uani 1 1 d . . . . .
H48 H 0.102580 0.631527 -0.003468 0.029 Uiso 1 1 calc R . . . .
C50 C 0.5473(4) 0.33650(18) 0.29878(19) 0.0199(10) Uani 1 1 d . . . . .
H50 H 0.551278 0.308535 0.328180 0.024 Uiso 1 1 calc R . . . .
C51 C 1.0564(4) 0.3624(2) 0.4004(2) 0.0331(13) Uani 1 1 d . . . . .
C53 C 0.5597(4) 0.49786(19) 0.42336(19) 0.0205(10) Uani 1 1 d . . . . .
H53 H 0.502728 0.506227 0.442281 0.025 Uiso 1 1 calc R . . . .
C55 C 0.6008(5) 0.6585(2) 0.3845(2) 0.0366(14) Uani 1 1 d . . . . .
H55 H 0.570686 0.696278 0.390451 0.044 Uiso 1 1 calc R . . . .
C56 C 0.5626(4) 0.6070(2) 0.4070(2) 0.0295(12) Uani 1 1 d . . . . .
H56 H 0.507379 0.610093 0.428053 0.035 Uiso 1 1 calc R . . . .
C57 C 1.1486(4) 0.3716(2) 0.4467(3) 0.0436(15) Uani 1 1 d . . . . .
H57 H 1.219271 0.360695 0.441971 0.052 Uiso 1 1 calc R . . . .
C58 C 0.5119(4) 0.1987(2) 0.5132(2) 0.0331(13) Uani 1 1 d . . . . .
H58 H 0.550274 0.165720 0.532302 0.040 Uiso 1 1 calc R . . . .
C59 C 0.9067(4) 0.4535(2) 0.5609(2) 0.0319(12) Uani 1 1 d . . . . .
H59 H 0.893160 0.469311 0.594623 0.038 Uiso 1 1 calc R . . . .
C61 C 0.8672(5) 0.3479(2) 0.3182(2) 0.0298(12) Uani 1 1 d . . . . .
H61 H 0.803705 0.342740 0.289774 0.036 Uiso 1 1 calc R . . . .
C62 C -0.0930(4) 0.26898(19) -0.0716(2) 0.0236(11) Uani 1 1 d . . . . .
H62 H -0.149989 0.265420 -0.103691 0.028 Uiso 1 1 calc R . . . .
C63 C 0.4150(4) 0.4433(2) -0.04662(19) 0.0216(10) Uani 1 1 d . . . . .
H63 H 0.456326 0.408207 -0.048811 0.026 Uiso 1 1 calc R . . . .
C64 C 1.0123(5) 0.4377(2) 0.5569(2) 0.0331(13) Uani 1 1 d . . . . .
H64 H 1.071270 0.442612 0.587795 0.040 Uiso 1 1 calc R . . . .
C65 C 0.6833(5) 0.6552(2) 0.3533(2) 0.0322(13) Uani 1 1 d . . . . .
H65 H 0.708038 0.690264 0.338130 0.039 Uiso 1 1 calc R . . . .
C68 C 1.1379(4) 0.3957(2) 0.4975(3) 0.0407(14) Uani 1 1 d . . . . .
H68 H 1.200198 0.400316 0.526753 0.049 Uiso 1 1 calc R . . . .
C70 C 0.9687(5) 0.3285(2) 0.3075(3) 0.0434(15) Uani 1 1 d . . . . .
H70 H 0.972417 0.310825 0.272853 0.052 Uiso 1 1 calc R . . . .
C72 C 0.5729(4) 0.2439(2) 0.4959(3) 0.0401(15) Uani 1 1 d . . . . .
H72 H 0.650007 0.240784 0.502476 0.048 Uiso 1 1 calc R . . . .
C75 C 1.0626(5) 0.3359(2) 0.3486(3) 0.0417(15) Uani 1 1 d . . . . .
H75 H 1.130975 0.323331 0.341965 0.050 Uiso 1 1 calc R . . . .
C76 C -0.0665(5) 0.3343(3) -0.1705(2) 0.0405(14) Uani 1 1 d . . . . .
H76A H -0.044132 0.359850 -0.198501 0.061 Uiso 1 1 calc GR . . . .
H76B H -0.132559 0.350721 -0.160813 0.061 Uiso 1 1 calc GR . . . .
H76C H -0.081238 0.293924 -0.185435 0.061 Uiso 1 1 calc GR . . . .
C77 C 0.4086(5) 0.2943(3) 0.4608(4) 0.078(3) Uani 1 1 d . . . . .
H77 H 0.368664 0.327736 0.443610 0.093 Uiso 1 1 calc R . . . .
C83 C 0.8645(6) 0.6428(2) 0.2986(3) 0.0529(18) Uani 1 1 d . . . . .
H83A H 0.811114 0.668178 0.274297 0.079 Uiso 1 1 calc GR . . . .
H83B H 0.921048 0.630488 0.278846 0.079 Uiso 1 1 calc GR . . . .
H83C H 0.898020 0.665204 0.332142 0.079 Uiso 1 1 calc GR . . . .
N1 N 0.4023(3) 0.19808(15) 0.50464(14) 0.0165(8) Uani 1 1 d . . . . .
C2 C 0.3523(5) 0.2452(3) 0.4777(3) 0.068(2) Uani 1 1 d . . . . .
H2 H 0.274900 0.245972 0.469332 0.082 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 O1 2.050(3) . ?
Ni1 O2 2.006(3) . ?
Ni1 N21 2.075(3) . ?
Ni1 N22 2.140(3) . ?
Ni1 N15 1.995(3) . ?
Ni1 N1 2.166(3) 4_565 ?
Ni2 O4 2.076(3) . ?
Ni2 O5 2.036(3) . ?
Ni2 N20 2.110(4) . ?
Ni2 N9 2.077(4) . ?
Ni2 N10 1.989(4) . ?
Ni2 N14 2.131(3) . ?
O1 C17 1.295(5) . ?
O4 C35 1.276(5) . ?
O5 C43 1.319(5) . ?
O2 C39 1.315(5) . ?
N20 C16 1.335(6) . ?
N20 C22 1.341(6) . ?
O3 C24 1.367(6) . ?
O3 C76 1.422(5) . ?
N21 C25 1.360(5) . ?
N21 C63 1.314(5) . ?
N8 N15 1.398(5) . ?
N8 C17 1.311(5) . ?
N9 C31 1.353(6) . ?
N9 C61 1.323(6) . ?
N10 N50 1.402(5) . ?
N10 C53 1.284(5) . ?
O6 C46 1.372(6) . ?
O6 C83 1.424(6) . ?
N22 C0AA 1.323(6) . ?
N22 C23 1.370(5) . ?
N14 C41 1.347(5) . ?
N14 C50 1.350(5) . ?
N15 C28 1.289(5) . ?
C16 C59 1.384(7) . ?
C17 C29 1.495(6) . ?
C18 C29 1.387(6) . ?
C18 C41 1.361(6) . ?
N50 C35 1.315(5) . ?
C21 C28 1.436(6) . ?
C21 C38 1.408(6) . ?
C21 C39 1.447(6) . ?
C22 C31 1.437(7) . ?
C22 C36 1.414(6) . ?
C0AA C34 1.412(6) . ?
C24 C39 1.426(6) . ?
C24 C62 1.377(6) . ?
C25 C32 1.417(6) . ?
C25 C23 1.430(6) . ?
C26 C30 1.403(6) . ?
C26 C23 1.408(6) . ?
C26 C48 1.441(6) . ?
C27 C32 1.437(6) . ?
C27 C48 1.338(6) . ?
C29 C40 1.389(6) . ?
C30 C34 1.383(6) . ?
C31 C51 1.425(7) . ?
C32 C42 1.402(6) . ?
C35 C37 1.505(6) . ?
C36 C64 1.401(7) . ?
C36 C68 1.428(7) . ?
C37 C72 1.367(6) . ?
C37 C77 1.347(7) . ?
C38 C45 1.351(6) . ?
C40 C50 1.369(6) . ?
C42 C47 1.365(6) . ?
C43 C44 1.393(6) . ?
C43 C46 1.430(6) . ?
C44 C53 1.464(6) . ?
C44 C56 1.421(6) . ?
C45 C62 1.410(7) . ?
C46 C65 1.392(7) . ?
C47 C63 1.421(6) . ?
C51 C57 1.426(8) . ?
C51 C75 1.392(8) . ?
C55 C56 1.377(7) . ?
C55 C65 1.385(7) . ?
C57 C68 1.364(8) . ?
C58 C72 1.360(7) . ?
C58 N1 1.320(6) . ?
C59 C64 1.366(7) . ?
C61 C70 1.393(8) . ?
C70 C75 1.361(8) . ?
C77 C2 1.385(8) . ?
N1 C2 1.304(6) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Ni1 N21 96.28(12) . . ?
O1 Ni1 N22 91.44(12) . . ?
O1 Ni1 N1 90.55(12) . 4_565 ?
O2 Ni1 O1 171.67(11) . . ?
O2 Ni1 N21 91.97(13) . . ?
O2 Ni1 N22 88.91(12) . . ?
O2 Ni1 N1 89.56(13) . 4_565 ?
N21 Ni1 N22 79.40(13) . . ?
N21 Ni1 N1 97.34(13) . 4_565 ?
N22 Ni1 N1 176.34(13) . 4_565 ?
N15 Ni1 O1 79.42(13) . . ?
N15 Ni1 O2 92.26(13) . . ?
N15 Ni1 N21 169.03(14) . . ?
N15 Ni1 N22 90.57(13) . . ?
N15 Ni1 N1 92.81(13) . 4_565 ?
O4 Ni2 N20 88.88(12) . . ?
O4 Ni2 N9 97.64(13) . . ?
O4 Ni2 N14 90.66(12) . . ?
O5 Ni2 O4 170.37(12) . . ?
O5 Ni2 N20 90.65(12) . . ?
O5 Ni2 N9 91.72(13) . . ?
O5 Ni2 N14 91.05(12) . . ?
N20 Ni2 N14 172.45(14) . . ?
N9 Ni2 N20 79.24(15) . . ?
N9 Ni2 N14 93.36(15) . . ?
N10 Ni2 O4 79.21(13) . . ?
N10 Ni2 O5 91.23(13) . . ?
N10 Ni2 N20 93.25(14) . . ?
N10 Ni2 N9 171.96(14) . . ?
N10 Ni2 N14 94.07(14) . . ?
C17 O1 Ni1 108.8(2) . . ?
C35 O4 Ni2 107.8(2) . . ?
C43 O5 Ni2 125.2(3) . . ?
C39 O2 Ni1 125.6(3) . . ?
C16 N20 Ni2 129.3(3) . . ?
C16 N20 C22 117.7(4) . . ?
C22 N20 Ni2 113.0(3) . . ?
C24 O3 C76 118.4(4) . . ?
C25 N21 Ni1 113.4(3) . . ?
C63 N21 Ni1 128.0(3) . . ?
C63 N21 C25 118.5(4) . . ?
C17 N8 N15 110.6(3) . . ?
C31 N9 Ni2 113.0(3) . . ?
C61 N9 Ni2 129.3(4) . . ?
C61 N9 C31 117.5(4) . . ?
N50 N10 Ni2 115.2(2) . . ?
C53 N10 Ni2 128.1(3) . . ?
C53 N10 N50 116.6(4) . . ?
C46 O6 C83 118.0(4) . . ?
C0AA N22 Ni1 129.8(3) . . ?
C0AA N22 C23 118.2(4) . . ?
C23 N22 Ni1 111.7(3) . . ?
C41 N14 Ni2 120.0(3) . . ?
C41 N14 C50 115.8(4) . . ?
C50 N14 Ni2 124.2(3) . . ?
N8 N15 Ni1 114.6(2) . . ?
C28 N15 Ni1 126.4(3) . . ?
C28 N15 N8 118.2(3) . . ?
N20 C16 C59 123.3(5) . . ?
O1 C17 N8 126.3(4) . . ?
O1 C17 C29 115.9(3) . . ?
N8 C17 C29 117.7(4) . . ?
C41 C18 C29 120.5(4) . . ?
C35 N50 N10 109.6(4) . . ?
C28 C21 C39 123.8(4) . . ?
C38 C21 C28 117.2(4) . . ?
C38 C21 C39 119.1(4) . . ?
N20 C22 C31 116.7(4) . . ?
N20 C22 C36 123.0(4) . . ?
C36 C22 C31 120.3(4) . . ?
N22 C0AA C34 123.4(4) . . ?
O3 C24 C39 112.6(4) . . ?
O3 C24 C62 125.8(4) . . ?
C62 C24 C39 121.6(4) . . ?
N21 C25 C32 122.4(4) . . ?
N21 C25 C23 118.4(4) . . ?
C32 C25 C23 119.2(4) . . ?
C30 C26 C23 117.4(4) . . ?
C30 C26 C48 124.1(4) . . ?
C23 C26 C48 118.5(4) . . ?
C48 C27 C32 121.8(4) . . ?
N15 C28 C21 126.0(4) . . ?
C18 C29 C17 120.1(4) . . ?
C18 C29 C40 116.5(4) . . ?
C40 C29 C17 123.4(4) . . ?
C34 C30 C26 120.2(4) . . ?
N9 C31 C22 117.8(4) . . ?
N9 C31 C51 122.8(5) . . ?
C51 C31 C22 119.4(5) . . ?
C25 C32 C27 118.7(4) . . ?
C42 C32 C25 117.3(4) . . ?
C42 C32 C27 124.0(4) . . ?
N22 C23 C25 116.7(4) . . ?
N22 C23 C26 122.6(4) . . ?
C26 C23 C25 120.7(4) . . ?
C30 C34 C0AA 118.1(4) . . ?
O4 C35 N50 128.1(4) . . ?
O4 C35 C37 117.7(4) . . ?
N50 C35 C37 114.1(4) . . ?
C22 C36 C68 119.5(5) . . ?
C64 C36 C22 117.3(4) . . ?
C64 C36 C68 123.2(5) . . ?
C72 C37 C35 124.0(4) . . ?
C77 C37 C35 120.0(4) . . ?
C77 C37 C72 115.9(4) . . ?
C45 C38 C21 122.2(4) . . ?
O2 C39 C21 125.3(4) . . ?
O2 C39 C24 117.8(4) . . ?
C24 C39 C21 117.0(4) . . ?
C50 C40 C29 119.9(4) . . ?
N14 C41 C18 123.6(4) . . ?
C47 C42 C32 120.0(4) . . ?
O5 C43 C44 126.3(4) . . ?
O5 C43 C46 116.6(4) . . ?
C44 C43 C46 117.2(4) . . ?
C43 C44 C53 124.5(4) . . ?
C43 C44 C56 120.9(4) . . ?
C56 C44 C53 114.6(4) . . ?
C38 C45 C62 120.1(4) . . ?
O6 C46 C43 114.4(4) . . ?
O6 C46 C65 123.9(4) . . ?
C65 C46 C43 121.7(5) . . ?
C42 C47 C63 118.6(4) . . ?
C27 C48 C26 121.1(4) . . ?
N14 C50 C40 123.7(4) . . ?
C31 C51 C57 118.1(5) . . ?
C75 C51 C31 116.8(5) . . ?
C75 C51 C57 125.1(5) . . ?
N10 C53 C44 124.6(4) . . ?
C56 C55 C65 121.3(5) . . ?
C55 C56 C44 119.7(5) . . ?
C68 C57 C51 123.0(5) . . ?
N1 C58 C72 124.7(4) . . ?
C64 C59 C16 119.5(5) . . ?
N9 C61 C70 123.7(5) . . ?
C24 C62 C45 120.1(4) . . ?
N21 C63 C47 123.0(4) . . ?
C59 C64 C36 119.3(5) . . ?
C55 C65 C46 119.2(4) . . ?
C57 C68 C36 119.7(5) . . ?
C75 C70 C61 119.0(5) . . ?
C58 C72 C37 119.8(5) . . ?
C70 C75 C51 120.2(5) . . ?
C37 C77 C2 120.8(5) . . ?
C58 N1 Ni1 127.3(3) . 4_566 ?
C2 N1 Ni1 117.3(3) . 4_566 ?
C2 N1 C58 115.4(4) . . ?
N1 C2 C77 123.4(5) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
