# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_sq
_database_code_depnum_ccdc_archive 'CCDC 2278941'
loop_
_audit_author_name
_audit_author_address
'Faxue Ma'
;State Key Laboratory ofStructural Chemistry, Fujian Institute ofResearch on the Structure ofMatter, 
China
;
_audit_update_record             
;
2023-07-03 deposited with the CCDC.	2023-12-29 downloaded from the CCDC.
;
_audit_creation_date             2023-07-03
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.13(C720 H816 N144 Ni56 O72)'
_chemical_formula_sum            'C90 H102 N18 Ni7 O9'
_chemical_formula_weight         1990.94
_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      cubic
_space_group_IT_number           227
_space_group_name_H-M_alt        'F d -3 m'
_space_group_name_Hall           '-F 4vw 2vw 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+3/4, -y+1/4, z+1/2'
'-x+1/4, y+1/2, -z+3/4'
'x+1/2, -y+3/4, -z+1/4'
'z, x, y'
'z+1/2, -x+3/4, -y+1/4'
'-z+3/4, -x+1/4, y+1/2'
'-z+1/4, x+1/2, -y+3/4'
'y, z, x'
'-y+1/4, z+1/2, -x+3/4'
'y+1/2, -z+3/4, -x+1/4'
'-y+3/4, -z+1/4, x+1/2'
'y+3/4, x+1/4, -z+1/2'
'-y, -x, -z'
'y+1/4, -x+1/2, z+3/4'
'-y+1/2, x+3/4, z+1/4'
'x+3/4, z+1/4, -y+1/2'
'-x+1/2, z+3/4, y+1/4'
'-x, -z, -y'
'x+1/4, -z+1/2, y+3/4'
'z+3/4, y+1/4, -x+1/2'
'z+1/4, -y+1/2, x+3/4'
'-z+1/2, y+3/4, x+1/4'
'-z, -y, -x'
'x, y+1/2, z+1/2'
'-x+3/4, -y+3/4, z+1'
'-x+1/4, y+1, -z+5/4'
'x+1/2, -y+5/4, -z+3/4'
'z, x+1/2, y+1/2'
'z+1/2, -x+5/4, -y+3/4'
'-z+3/4, -x+3/4, y+1'
'-z+1/4, x+1, -y+5/4'
'y, z+1/2, x+1/2'
'-y+1/4, z+1, -x+5/4'
'y+1/2, -z+5/4, -x+3/4'
'-y+3/4, -z+3/4, x+1'
'y+3/4, x+3/4, -z+1'
'-y, -x+1/2, -z+1/2'
'y+1/4, -x+1, z+5/4'
'-y+1/2, x+5/4, z+3/4'
'x+3/4, z+3/4, -y+1'
'-x+1/2, z+5/4, y+3/4'
'-x, -z+1/2, -y+1/2'
'x+1/4, -z+1, y+5/4'
'z+3/4, y+3/4, -x+1'
'z+1/4, -y+1, x+5/4'
'-z+1/2, y+5/4, x+3/4'
'-z, -y+1/2, -x+1/2'
'x+1/2, y, z+1/2'
'-x+5/4, -y+1/4, z+1'
'-x+3/4, y+1/2, -z+5/4'
'x+1, -y+3/4, -z+3/4'
'z+1/2, x, y+1/2'
'z+1, -x+3/4, -y+3/4'
'-z+5/4, -x+1/4, y+1'
'-z+3/4, x+1/2, -y+5/4'
'y+1/2, z, x+1/2'
'-y+3/4, z+1/2, -x+5/4'
'y+1, -z+3/4, -x+3/4'
'-y+5/4, -z+1/4, x+1'
'y+5/4, x+1/4, -z+1'
'-y+1/2, -x, -z+1/2'
'y+3/4, -x+1/2, z+5/4'
'-y+1, x+3/4, z+3/4'
'x+5/4, z+1/4, -y+1'
'-x+1, z+3/4, y+3/4'
'-x+1/2, -z, -y+1/2'
'x+3/4, -z+1/2, y+5/4'
'z+5/4, y+1/4, -x+1'
'z+3/4, -y+1/2, x+5/4'
'-z+1, y+3/4, x+3/4'
'-z+1/2, -y, -x+1/2'
'x+1/2, y+1/2, z'
'-x+5/4, -y+3/4, z+1/2'
'-x+3/4, y+1, -z+3/4'
'x+1, -y+5/4, -z+1/4'
'z+1/2, x+1/2, y'
'z+1, -x+5/4, -y+1/4'
'-z+5/4, -x+3/4, y+1/2'
'-z+3/4, x+1, -y+3/4'
'y+1/2, z+1/2, x'
'-y+3/4, z+1, -x+3/4'
'y+1, -z+5/4, -x+1/4'
'-y+5/4, -z+3/4, x+1/2'
'y+5/4, x+3/4, -z+1/2'
'-y+1/2, -x+1/2, -z'
'y+3/4, -x+1, z+3/4'
'-y+1, x+5/4, z+1/4'
'x+5/4, z+3/4, -y+1/2'
'-x+1, z+5/4, y+1/4'
'-x+1/2, -z+1/2, -y'
'x+3/4, -z+1, y+3/4'
'z+5/4, y+3/4, -x+1/2'
'z+3/4, -y+1, x+3/4'
'-z+1, y+5/4, x+1/4'
'-z+1/2, -y+1/2, -x'
'-x, -y, -z'
'x-3/4, y-1/4, -z-1/2'
'x-1/4, -y-1/2, z-3/4'
'-x-1/2, y-3/4, z-1/4'
'-z, -x, -y'
'-z-1/2, x-3/4, y-1/4'
'z-3/4, x-1/4, -y-1/2'
'z-1/4, -x-1/2, y-3/4'
'-y, -z, -x'
'y-1/4, -z-1/2, x-3/4'
'-y-1/2, z-3/4, x-1/4'
'y-3/4, z-1/4, -x-1/2'
'-y-3/4, -x-1/4, z-1/2'
'y, x, z'
'-y-1/4, x-1/2, -z-3/4'
'y-1/2, -x-3/4, -z-1/4'
'-x-3/4, -z-1/4, y-1/2'
'x-1/2, -z-3/4, -y-1/4'
'x, z, y'
'-x-1/4, z-1/2, -y-3/4'
'-z-3/4, -y-1/4, x-1/2'
'-z-1/4, y-1/2, -x-3/4'
'z-1/2, -y-3/4, -x-1/4'
'z, y, x'
'-x, -y+1/2, -z+1/2'
'x-3/4, y+1/4, -z'
'x-1/4, -y, z-1/4'
'-x-1/2, y-1/4, z+1/4'
'-z, -x+1/2, -y+1/2'
'-z-1/2, x-1/4, y+1/4'
'z-3/4, x+1/4, -y'
'z-1/4, -x, y-1/4'
'-y, -z+1/2, -x+1/2'
'y-1/4, -z, x-1/4'
'-y-1/2, z-1/4, x+1/4'
'y-3/4, z+1/4, -x'
'-y-3/4, -x+1/4, z'
'y, x+1/2, z+1/2'
'-y-1/4, x, -z-1/4'
'y-1/2, -x-1/4, -z+1/4'
'-x-3/4, -z+1/4, y'
'x-1/2, -z-1/4, -y+1/4'
'x, z+1/2, y+1/2'
'-x-1/4, z, -y-1/4'
'-z-3/4, -y+1/4, x'
'-z-1/4, y, -x-1/4'
'z-1/2, -y-1/4, -x+1/4'
'z, y+1/2, x+1/2'
'-x+1/2, -y, -z+1/2'
'x-1/4, y-1/4, -z'
'x+1/4, -y-1/2, z-1/4'
'-x, y-3/4, z+1/4'
'-z+1/2, -x, -y+1/2'
'-z, x-3/4, y+1/4'
'z-1/4, x-1/4, -y'
'z+1/4, -x-1/2, y-1/4'
'-y+1/2, -z, -x+1/2'
'y+1/4, -z-1/2, x-1/4'
'-y, z-3/4, x+1/4'
'y-1/4, z-1/4, -x'
'-y-1/4, -x-1/4, z'
'y+1/2, x, z+1/2'
'-y+1/4, x-1/2, -z-1/4'
'y, -x-3/4, -z+1/4'
'-x-1/4, -z-1/4, y'
'x, -z-3/4, -y+1/4'
'x+1/2, z, y+1/2'
'-x+1/4, z-1/2, -y-1/4'
'-z-1/4, -y-1/4, x'
'-z+1/4, y-1/2, -x-1/4'
'z, -y-3/4, -x+1/4'
'z+1/2, y, x+1/2'
'-x+1/2, -y+1/2, -z'
'x-1/4, y+1/4, -z-1/2'
'x+1/4, -y, z-3/4'
'-x, y-1/4, z-1/4'
'-z+1/2, -x+1/2, -y'
'-z, x-1/4, y-1/4'
'z-1/4, x+1/4, -y-1/2'
'z+1/4, -x, y-3/4'
'-y+1/2, -z+1/2, -x'
'y+1/4, -z, x-3/4'
'-y, z-1/4, x-1/4'
'y-1/4, z+1/4, -x-1/2'
'-y-1/4, -x+1/4, z-1/2'
'y+1/2, x+1/2, z'
'-y+1/4, x, -z-3/4'
'y, -x-1/4, -z-1/4'
'-x-1/4, -z+1/4, y-1/2'
'x, -z-1/4, -y-1/4'
'x+1/2, z+1/2, y'
'-x+1/4, z, -y-3/4'
'-z-1/4, -y+1/4, x-1/2'
'-z+1/4, y, -x-3/4'
'z, -y-1/4, -x-1/4'
'z+1/2, y+1/2, x'

_cell_length_a                   36.791(3)
_cell_length_b                   36.791(3)
_cell_length_c                   36.791(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     49801(13)
_cell_formula_units_Z            15.99936
_cell_measurement_reflns_used    9935
_cell_measurement_temperature    149.95
_cell_measurement_theta_max      32.98
_cell_measurement_theta_min      2.21
_shelx_estimated_absorpt_T_max   0.899
_shelx_estimated_absorpt_T_min   0.881
_exptl_absorpt_coefficient_mu    1.084
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light colourless'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.062
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             16576
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0795
_diffrn_reflns_av_unetI/netI     0.0246
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -47
_diffrn_reflns_limit_k_max       45
_diffrn_reflns_limit_k_min       -44
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_number            62713
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.485
_diffrn_reflns_theta_min         2.214
_diffrn_ambient_temperature      149.95
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.994
_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                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2137
_reflns_number_total             2700
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.686
_refine_diff_density_min         -1.022
_refine_diff_density_rms         0.103
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     168
_refine_ls_number_reflns         2700
_refine_ls_number_restraints     126
_refine_ls_R_factor_all          0.0618
_refine_ls_R_factor_gt           0.0489
_refine_ls_restrained_S_all      1.101
_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)+(0.0647P)²+509.9879P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1285
_refine_ls_wR_factor_ref         0.1396
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C2-C1
 1.54 with sigma of 0.02
 C13-C1 = C14-C1 = C15-C1
 1.54 with sigma of 0.02
 C13-C1 = C15-C1 = C14-C1
 1.54 with sigma of 0.02
 C11-C16
 1.34 with sigma of 0.02
 N4-C16 = N1-C11
 1.53 with sigma of 0.02
 Ni1-N4 = Ni1-N1
 1.84 with sigma of 0.02
 C13-C14 \\sim C13-C15 \\sim C14-C15
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C1 \\sim C15 \\sim C13 \\sim C14: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02
C11 \\sim N4 \\sim C16: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(O1) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C12) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C11) \\sim Ueq, Uanis(N4) \\sim Ueq, Uanis(C16) \\sim Ueq, Uanis(N1)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 C1, C15, C13, C14, C2
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 N1
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C11, N4, C16, N1
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
5. Others
 Fixed Sof: N1(0.25) H12A(0.5) H12B(0.5) C1(0.5) C15(0.5) H15A(0.5) H15B(0.5)
 H15C(0.5) C13(0.5) H13A(0.5) H13B(0.5) H13C(0.5) C14(0.5) H14A(0.5) H14B(0.5)
 H14C(0.5) C11(0.25) H11A(0.25) H11B(0.25) N4(0.25) C16(0.25) H16A(0.25)
 H16B(0.25)
6.a Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B), C11(H11A,H11B), C16(H16A,H16B)
6.b Aromatic/amide H refined with riding coordinates:
 C10(H10), C9(H9), C5(H5), C7(H7)
6.c Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C13(H13A,H13B,H13C), C14(H14A,H14B,H14C)
;
_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
Ni3 Ni 0.41548(2) 0.41548(2) 0.33452(2) 0.00688(18) Uani 1 6 d S T P . .
Ni2 Ni 0.41590(2) 0.41590(2) 0.41590(2) 0.00703(19) Uani 1 6 d S T P . .
Ni1 Ni 0.625000 0.625000 0.40303(2) 0.0242(2) Uani 1 4 d DS T P . .
O3 O 0.42965(9) 0.375000 0.375000 0.0079(6) Uani 1 4 d S T P . .
N3 N 0.45115(6) 0.45115(6) 0.35647(8) 0.0143(6) Uani 1 2 d S T P . .
N2 N 0.45142(6) 0.45142(6) 0.39361(8) 0.0136(6) Uani 1 2 d S T P . .
O1 O 0.60085(6) 0.60085(6) 0.36627(9) 0.0337(7) Uani 1 2 d S TU P A .
C10 C 0.47531(7) 0.47531(7) 0.34491(10) 0.0217(8) Uani 1 2 d S T P . .
H10 H 0.480299 0.480299 0.320065 0.026 Uiso 1 2 calc RS T P . .
C9 C 0.47616(7) 0.47616(7) 0.40452(10) 0.0175(7) Uani 1 2 d S T P . .
H9 H 0.481676 0.481676 0.429140 0.021 Uiso 1 2 calc RS T P . .
N1 N 0.5947(8) 0.6067(9) 0.4391(4) 0.024(5) Uani 0.25 1 d D U . A -1
C8 C 0.49255(7) 0.49255(7) 0.37435(10) 0.0208(8) Uani 1 2 d S T P . .
C6 C 0.52074(7) 0.52074(7) 0.37342(12) 0.0270(9) Uani 1 2 d S T P A .
C5 C 0.53530(8) 0.53530(8) 0.40442(12) 0.0310(10) Uani 1 2 d S T P . .
H5 H 0.526987 0.526987 0.427403 0.037 Uiso 1 2 calc RS T P . .
C12 C 0.57614(10) 0.57614(10) 0.43616(15) 0.0404(10) Uani 1 2 d S TU P . .
H12A H 0.554987 0.578477 0.452626 0.048 Uiso 0.5 1 calc R . . A .
H12B H 0.591721 0.556776 0.446471 0.048 Uiso 0.5 1 calc R . . . .
C4 C 0.56254(8) 0.56254(8) 0.40294(12) 0.0303(10) Uani 1 2 d S T P A .
C3 C 0.57578(8) 0.57578(8) 0.36898(12) 0.0333(11) Uani 1 2 d S T P . .
C7 C 0.53402(8) 0.53402(8) 0.34014(13) 0.0468(15) Uani 1 2 d S T P . .
H7 H 0.523996 0.523996 0.318558 0.056 Uiso 1 2 calc RS T P A .
C2 C 0.56056(9) 0.56056(9) 0.33619(13) 0.0526(18) Uani 1 2 d DS TU P A .
C1 C 0.5660(2) 0.5806(2) 0.29913(16) 0.047(3) Uani 0.5 1 d D U . A -1
C15 C 0.6053(3) 0.5709(4) 0.2899(3) 0.065(3) Uani 0.5 1 d D U . A -1
H15A H 0.621371 0.579777 0.309251 0.098 Uiso 0.5 1 calc GR . . A -1
H15B H 0.612084 0.582311 0.266832 0.098 Uiso 0.5 1 calc GR . . A -1
H15C H 0.607705 0.544471 0.287832 0.098 Uiso 0.5 1 calc GR . . A -1
C13 C 0.5611(4) 0.6219(3) 0.2989(3) 0.064(3) Uani 0.5 1 d D U . A -1
H13A H 0.536508 0.628008 0.307072 0.095 Uiso 0.5 1 calc GR . . A -1
H13B H 0.564858 0.631162 0.274233 0.095 Uiso 0.5 1 calc GR . . A -1
H13C H 0.578916 0.633004 0.315355 0.095 Uiso 0.5 1 calc GR . . A -1
C14 C 0.5417(2) 0.5651(2) 0.26861(17) 0.055(3) Uani 0.5 1 d D U . A -1
H14A H 0.544506 0.538650 0.267574 0.082 Uiso 0.5 1 calc GR . . A -1
H14B H 0.548921 0.575738 0.245280 0.082 Uiso 0.5 1 calc GR . . A -1
H14C H 0.516228 0.571146 0.273602 0.082 Uiso 0.5 1 calc GR . . A -1
C11 C 0.6006(4) 0.6260(4) 0.4751(4) 0.024(3) Uani 0.25 1 d D U . A -1
H11A H 0.581925 0.645210 0.478165 0.029 Uiso 0.25 1 calc R . . A -1
H11B H 0.597858 0.608472 0.495312 0.029 Uiso 0.25 1 calc R . . A -1
N4 N 0.6516(9) 0.6464(9) 0.4398(4) 0.017(4) Uani 0.25 1 d D U . A -1
C16 C 0.6345(4) 0.6414(4) 0.4764(4) 0.018(3) Uani 0.25 1 d D U . A -1
H16A H 0.650474 0.625768 0.491416 0.021 Uiso 0.25 1 calc R . . A -1
H16B H 0.632723 0.665324 0.488522 0.021 Uiso 0.25 1 calc R . . A -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni3 Ni2 2.9941(6) 52_455 ?
Ni3 Ni2 2.9941(6) 75_545 ?
Ni3 Ni2 2.9941(6) . ?
Ni3 O3 2.1697(9) 82_545 ?
Ni3 O3 2.1697(9) . ?
Ni3 O3 2.1697(9) 5 ?
Ni3 N3 2.024(3) 59_455 ?
Ni3 N3 2.024(3) 80_545 ?
Ni3 N3 2.024(3) . ?
Ni2 O3 2.1873(9) 9 ?
Ni2 O3 2.1873(9) 5 ?
Ni2 O3 2.1873(9) . ?
Ni2 N2 2.022(3) 9 ?
Ni2 N2 2.022(3) . ?
Ni2 N2 2.022(3) 5 ?
Ni1 O1 1.846(3) . ?
Ni1 O1 1.846(3) 50_564 ?
Ni1 N1 1.860(14) . ?
Ni1 N4 1.845(15) . ?
N3 N2 1.367(4) . ?
N3 C10 1.327(5) . ?
N2 C9 1.349(5) . ?
O1 C3 1.309(5) . ?
C10 H10 0.9500 . ?
C10 C8 1.406(5) . ?
C9 H9 0.9500 . ?
C9 C8 1.400(5) . ?
N1 C12 1.32(2) . ?
N1 C11 1.519(16) . ?
C8 C6 1.467(5) . ?
C6 C5 1.369(6) . ?
C6 C7 1.406(6) . ?
C5 H5 0.9500 . ?
C5 C4 1.418(5) . ?
C12 H12A 0.9900 . ?
C12 H12A 0.9899 110 ?
C12 H12B 0.9900 . ?
C12 H12B 0.9901 110 ?
C12 C4 1.412(7) . ?
C4 C3 1.427(6) . ?
C3 C2 1.443(6) . ?
C7 H7 0.9500 . ?
C7 C2 1.388(6) . ?
C2 C1 1.562(7) . ?
C1 C15 1.529(10) . ?
C1 C13 1.531(10) . ?
C1 C14 1.543(7) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C16 1.370(11) . ?
N4 C16 1.498(17) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?

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
Ni2 Ni3 Ni2 90.59(2) 75_545 52_455 ?
Ni2 Ni3 Ni2 90.59(2) . 75_545 ?
Ni2 Ni3 Ni2 90.59(2) . 52_455 ?
O3 Ni3 Ni2 46.84(2) 5 . ?
O3 Ni3 Ni2 46.84(2) . 52_455 ?
O3 Ni3 Ni2 46.84(2) . . ?
O3 Ni3 Ni2 46.84(2) 5 75_545 ?
O3 Ni3 Ni2 104.32(9) 82_545 . ?
O3 Ni3 Ni2 46.84(2) 82_545 52_455 ?
O3 Ni3 Ni2 104.32(9) 5 52_455 ?
O3 Ni3 Ni2 104.32(9) . 75_545 ?
O3 Ni3 Ni2 46.84(2) 82_545 75_545 ?
O3 Ni3 O3 81.88(12) 5 . ?
O3 Ni3 O3 81.88(12) 82_545 . ?
O3 Ni3 O3 81.88(12) 82_545 5 ?
N3 Ni3 Ni2 66.07(9) 59_455 52_455 ?
N3 Ni3 Ni2 130.32(3) . 75_545 ?
N3 Ni3 Ni2 130.32(3) . 52_455 ?
N3 Ni3 Ni2 130.32(3) 59_455 . ?
N3 Ni3 Ni2 130.32(3) 80_545 . ?
N3 Ni3 Ni2 66.07(9) 80_545 75_545 ?
N3 Ni3 Ni2 130.32(3) 59_455 75_545 ?
N3 Ni3 Ni2 66.07(9) . . ?
N3 Ni3 Ni2 130.32(3) 80_545 52_455 ?
N3 Ni3 O3 90.88(9) . . ?
N3 Ni3 O3 90.88(9) . 5 ?
N3 Ni3 O3 170.39(12) 59_455 5 ?
N3 Ni3 O3 90.88(9) 80_545 5 ?
N3 Ni3 O3 170.39(12) 80_545 . ?
N3 Ni3 O3 90.88(9) 59_455 . ?
N3 Ni3 O3 170.39(12) . 82_545 ?
N3 Ni3 O3 90.88(9) 59_455 82_545 ?
N3 Ni3 O3 90.88(9) 80_545 82_545 ?
N3 Ni3 N3 95.57(12) 59_455 . ?
N3 Ni3 N3 95.57(12) 80_545 . ?
N3 Ni3 N3 95.57(12) 59_455 80_545 ?
Ni3 Ni2 Ni3 89.41(2) . 52_455 ?
Ni3 Ni2 Ni3 89.41(2) . 75_545 ?
Ni3 Ni2 Ni3 89.41(2) 75_545 52_455 ?
O3 Ni2 Ni3 46.35(2) 9 52_455 ?
O3 Ni2 Ni3 46.35(2) 9 75_545 ?
O3 Ni2 Ni3 46.35(2) . 52_455 ?
O3 Ni2 Ni3 46.35(2) . . ?
O3 Ni2 Ni3 102.95(9) 9 . ?
O3 Ni2 Ni3 46.35(2) 5 75_545 ?
O3 Ni2 Ni3 102.95(9) . 75_545 ?
O3 Ni2 Ni3 102.95(9) 5 52_455 ?
O3 Ni2 Ni3 46.35(2) 5 . ?
O3 Ni2 O3 81.08(12) 5 . ?
O3 Ni2 O3 81.08(12) 9 5 ?
O3 Ni2 O3 81.08(12) 9 . ?
N2 Ni2 Ni3 130.36(3) 9 75_545 ?
N2 Ni2 Ni3 66.49(9) . . ?
N2 Ni2 Ni3 66.49(9) 5 75_545 ?
N2 Ni2 Ni3 130.36(3) 5 . ?
N2 Ni2 Ni3 130.36(3) . 52_455 ?
N2 Ni2 Ni3 130.36(3) 5 52_455 ?
N2 Ni2 Ni3 130.36(3) . 75_545 ?
N2 Ni2 Ni3 130.36(3) 9 . ?
N2 Ni2 Ni3 66.49(9) 9 52_455 ?
N2 Ni2 O3 90.93(8) . . ?
N2 Ni2 O3 90.92(9) 9 9 ?
N2 Ni2 O3 90.92(9) 5 5 ?
N2 Ni2 O3 90.93(8) . 5 ?
N2 Ni2 O3 169.44(12) 9 5 ?
N2 Ni2 O3 90.92(8) 9 . ?
N2 Ni2 O3 169.44(12) . 9 ?
N2 Ni2 O3 90.92(9) 5 9 ?
N2 Ni2 O3 169.44(12) 5 . ?
N2 Ni2 N2 96.12(12) 5 . ?
N2 Ni2 N2 96.12(12) 9 5 ?
N2 Ni2 N2 96.12(12) 9 . ?
O1 Ni1 O1 85.8(2) 50_564 . ?
O1 Ni1 N1 93.5(6) . . ?
O1 Ni1 N1 170.3(12) 50_564 . ?
N4 Ni1 O1 175.8(14) . . ?
N4 Ni1 O1 94.4(6) . 50_564 ?
N4 Ni1 N1 87.1(3) . . ?
Ni3 O3 Ni3 152.20(16) . 52_455 ?
Ni3 O3 Ni2 86.82(4) 52_455 52_455 ?
Ni3 O3 Ni2 86.81(4) . . ?
Ni3 O3 Ni2 86.82(4) 52_455 . ?
Ni3 O3 Ni2 86.82(4) . 52_455 ?
Ni2 O3 Ni2 153.26(16) . 52_455 ?
N2 N3 Ni3 114.1(2) . . ?
C10 N3 Ni3 137.8(3) . . ?
C10 N3 N2 108.1(3) . . ?
N3 N2 Ni2 113.3(2) . . ?
C9 N2 Ni2 138.8(3) . . ?
C9 N2 N3 107.9(3) . . ?
C3 O1 Ni1 128.5(3) . . ?
N3 C10 H10 124.5 . . ?
N3 C10 C8 110.9(3) . . ?
C8 C10 H10 124.5 . . ?
N2 C9 H9 124.9 . . ?
N2 C9 C8 110.2(3) . . ?
C8 C9 H9 124.9 . . ?
C12 N1 Ni1 124.0(14) . . ?
C12 N1 C11 123.0(12) . . ?
C11 N1 Ni1 111.6(13) . . ?
C10 C8 C6 128.3(4) . . ?
C9 C8 C10 102.8(3) . . ?
C9 C8 C6 128.9(4) . . ?
C5 C6 C8 122.3(4) . . ?
C5 C6 C7 117.0(4) . . ?
C7 C6 C8 120.8(4) . . ?
C6 C5 H5 119.3 . . ?
C6 C5 C4 121.4(4) . . ?
C4 C5 H5 119.3 . . ?
N1 C12 H12A 125.0(12) . 110 ?
N1 C12 H12A 106.4 . . ?
N1 C12 H12B 106.4 . . ?
N1 C12 H12B 81.2(15) . 110 ?
N1 C12 C4 123.8(9) . . ?
H12A C12 H12A 76.2 . 110 ?
H12A C12 H12B 106.4 110 110 ?
H12A C12 H12B 106.4 . . ?
H12A C12 H12B 31.7 . 110 ?
H12B C12 H12A 31.7 . 110 ?
H12B C12 H12B 133.4 . 110 ?
C4 C12 H12A 106.4(2) . 110 ?
C4 C12 H12A 106.4 . . ?
C4 C12 H12B 106.37(8) . 110 ?
C4 C12 H12B 106.4 . . ?
C5 C4 C3 121.1(4) . . ?
C12 C4 C5 117.9(4) . . ?
C12 C4 C3 121.1(4) . . ?
O1 C3 C4 123.2(4) . . ?
O1 C3 C2 118.9(4) . . ?
C4 C3 C2 117.8(4) . . ?
C6 C7 H7 117.3 . . ?
C2 C7 C6 125.4(4) . . ?
C2 C7 H7 117.3 . . ?
C3 C2 C1 119.8(4) . . ?
C7 C2 C3 117.3(4) . . ?
C7 C2 C1 120.8(4) . . ?
C15 C1 C2 101.8(6) . . ?
C15 C1 C13 109.9(6) . . ?
C15 C1 C14 107.5(6) . . ?
C13 C1 C2 117.2(6) . . ?
C13 C1 C14 107.2(6) . . ?
C14 C1 C2 112.8(5) . . ?
C1 C15 H15A 109.5 . . ?
C1 C15 H15B 109.5 . . ?
C1 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C1 C13 H13A 109.5 . . ?
C1 C13 H13B 109.5 . . ?
C1 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C1 C14 H14A 109.5 . . ?
C1 C14 H14B 109.5 . . ?
C1 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N1 C11 H11A 109.5 . . ?
N1 C11 H11B 109.5 . . ?
H11A C11 H11B 108.1 . . ?
C16 C11 N1 110.7(17) . . ?
C16 C11 H11A 109.5 . . ?
C16 C11 H11B 109.5 . . ?
C16 N4 Ni1 112.6(13) . . ?
C11 C16 N4 113.7(17) . . ?
C11 C16 H16A 108.8 . . ?
C11 C16 H16B 108.8 . . ?
N4 C16 H16A 108.8 . . ?
N4 C16 H16B 108.8 . . ?
H16A C16 H16B 107.7 . . ?

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
Ni3 N3 N2 Ni2 0.000(0) . . . . ?
Ni3 N3 N2 C9 180.000(0) . . . . ?
Ni3 N3 C10 C8 180.000(0) . . . . ?
Ni2 N2 C9 C8 180.000(0) . . . . ?
Ni1 O1 C3 C4 0.000(1) . . . . ?
Ni1 O1 C3 C2 180.000(0) . . . . ?
Ni1 N1 C12 C4 -31(3) . . . . ?
Ni1 N1 C11 C16 -23(3) . . . . ?
Ni1 N4 C16 C11 -8(3) . . . . ?
N3 N2 C9 C8 0.000(0) . . . . ?
N3 C10 C8 C9 0.000(1) . . . . ?
N3 C10 C8 C6 180.000(1) . . . . ?
N2 N3 C10 C8 0.000(0) . . . . ?
N2 C9 C8 C10 0.000(1) . . . . ?
N2 C9 C8 C6 180.000(1) . . . . ?
O1 Ni1 O1 C3 180.000(1) 50_564 . . . ?
O1 Ni1 N1 C12 24(3) . . . . ?
O1 Ni1 N1 C11 -169(2) . . . . ?
O1 Ni1 N4 C16 165(2) 50_564 . . . ?
O1 C3 C2 C7 180.000(1) . . . . ?
O1 C3 C2 C1 -16.3(4) . . . . ?
C10 N3 N2 Ni2 180.000(0) . . . . ?
C10 N3 N2 C9 0.000(0) . . . . ?
C10 C8 C6 C5 180.000(0) . . . . ?
C10 C8 C6 C7 0.000(1) . . . . ?
C9 C8 C6 C5 0.000(1) . . . . ?
C9 C8 C6 C7 180.000(0) . . . . ?
N1 Ni1 O1 C3 -9.7(12) . . . . ?
N1 Ni1 N4 C16 -5(3) . . . . ?
N1 C12 C4 C5 -163.4(19) . . . . ?
N1 C12 C4 C3 16.6(19) . . . . ?
N1 C11 C16 N4 19(2) . . . . ?
C8 C6 C5 C4 180.000(1) . . . . ?
C8 C6 C7 C2 180.000(1) . . . . ?
C6 C5 C4 C12 180.000(1) . . . . ?
C6 C5 C4 C3 0.000(1) . . . . ?
C6 C7 C2 C3 0.000(1) . . . . ?
C6 C7 C2 C1 -163.5(4) . . . . ?
C5 C6 C7 C2 0.000(1) . . . . ?
C5 C4 C3 O1 180.000(1) . . . . ?
C5 C4 C3 C2 0.000(1) . . . . ?
C12 N1 C11 C16 144(3) . . . . ?
C12 C4 C3 O1 0.000(1) . . . . ?
C12 C4 C3 C2 180.000(1) . . . . ?
C4 C3 C2 C7 0.000(1) . . . . ?
C4 C3 C2 C1 163.7(4) . . . . ?
C3 C2 C1 C15 76.8(6) . . . . ?
C3 C2 C1 C13 -43.0(8) . . . . ?
C3 C2 C1 C14 -168.3(5) . . . . ?
C7 C6 C5 C4 0.000(1) . . . . ?
C7 C2 C1 C15 -120.1(6) . . . . ?
C7 C2 C1 C13 120.1(7) . . . . ?
C7 C2 C1 C14 -5.1(7) . . . . ?
C11 N1 C12 C4 163.4(18) . . . . ?
N4 Ni1 N1 C12 -151(2) . . . . ?
N4 Ni1 N1 C11 15(3) . . . . ?

_platon_squeeze_details          ?
_platon_squeeze_special_details  
;
A solvent mask was calculated and 5613 electrons were 
found in a volume of 20112Å³ in 2 voids per unit cell. 
This is consistent with the presence of 
4.2[C3H7NO], 0.6[H20] per Asymmetric Unit 
which account for 5760 electrons 
per unit cell.
;
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.013 -0.013 -0.013 19552 5309 '134.4 DMF'
2 0.500 0.000 0.000 35 19 '1.2 H20'
3 0.750 0.000 0.250 35 19 '1.2 H20'
4 0.000 0.000 0.500 35 19 '1.2 H20'
5 0.250 0.000 0.750 35 19 '1.2 H20'
6 0.750 0.250 0.000 35 19 '1.2 H20'
7 0.500 0.250 0.250 35 19 '1.2 H20'
8 0.250 0.250 0.500 35 19 '1.2 H20'
9 1.000 0.250 0.750 35 19 '1.2 H20'
10 0.000 0.500 0.000 35 19 '1.2 H20'
11 0.250 0.500 0.250 35 19 '1.2 H20'
12 0.500 0.500 0.500 35 19 '1.2 H20'
13 0.750 0.500 0.750 35 19 '1.2 H20'
14 0.250 0.750 0.000 35 19 '1.2 H20'
15 1.000 0.750 0.250 35 19 '1.2 H20'
16 0.750 0.750 0.500 35 19 '1.2 H20'
17 0.500 0.750 0.750 35 19 '1.2 H20'

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

data_exp_8747_sq
_database_code_depnum_ccdc_archive 'CCDC 2279523'
loop_
_audit_author_name
_audit_author_address
'Faxue Ma'
;State Key Laboratory ofStructural Chemistry, Fujian Institute ofResearch on the Structure ofMatter, 
China
;
_audit_update_record             
;
2023-07-05 deposited with the CCDC.	2023-12-29 downloaded from the CCDC.
;
_audit_creation_date             2023-07-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C90.004 H96.004 Co4 N18.001 Ni3 O9'
_chemical_formula_sum            'C90 H96 Co4 N18 Ni3 O9'
_chemical_formula_weight         1985.77
_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 0.0181 0.0091 '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 -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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      cubic
_space_group_IT_number           227
_space_group_name_H-M_alt        'F d -3 m'
_space_group_name_Hall           '-F 4vw 2vw 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+3/4, -y+1/4, z+1/2'
'-x+1/4, y+1/2, -z+3/4'
'x+1/2, -y+3/4, -z+1/4'
'z, x, y'
'z+1/2, -x+3/4, -y+1/4'
'-z+3/4, -x+1/4, y+1/2'
'-z+1/4, x+1/2, -y+3/4'
'y, z, x'
'-y+1/4, z+1/2, -x+3/4'
'y+1/2, -z+3/4, -x+1/4'
'-y+3/4, -z+1/4, x+1/2'
'y+3/4, x+1/4, -z+1/2'
'-y, -x, -z'
'y+1/4, -x+1/2, z+3/4'
'-y+1/2, x+3/4, z+1/4'
'x+3/4, z+1/4, -y+1/2'
'-x+1/2, z+3/4, y+1/4'
'-x, -z, -y'
'x+1/4, -z+1/2, y+3/4'
'z+3/4, y+1/4, -x+1/2'
'z+1/4, -y+1/2, x+3/4'
'-z+1/2, y+3/4, x+1/4'
'-z, -y, -x'
'x, y+1/2, z+1/2'
'-x+3/4, -y+3/4, z+1'
'-x+1/4, y+1, -z+5/4'
'x+1/2, -y+5/4, -z+3/4'
'z, x+1/2, y+1/2'
'z+1/2, -x+5/4, -y+3/4'
'-z+3/4, -x+3/4, y+1'
'-z+1/4, x+1, -y+5/4'
'y, z+1/2, x+1/2'
'-y+1/4, z+1, -x+5/4'
'y+1/2, -z+5/4, -x+3/4'
'-y+3/4, -z+3/4, x+1'
'y+3/4, x+3/4, -z+1'
'-y, -x+1/2, -z+1/2'
'y+1/4, -x+1, z+5/4'
'-y+1/2, x+5/4, z+3/4'
'x+3/4, z+3/4, -y+1'
'-x+1/2, z+5/4, y+3/4'
'-x, -z+1/2, -y+1/2'
'x+1/4, -z+1, y+5/4'
'z+3/4, y+3/4, -x+1'
'z+1/4, -y+1, x+5/4'
'-z+1/2, y+5/4, x+3/4'
'-z, -y+1/2, -x+1/2'
'x+1/2, y, z+1/2'
'-x+5/4, -y+1/4, z+1'
'-x+3/4, y+1/2, -z+5/4'
'x+1, -y+3/4, -z+3/4'
'z+1/2, x, y+1/2'
'z+1, -x+3/4, -y+3/4'
'-z+5/4, -x+1/4, y+1'
'-z+3/4, x+1/2, -y+5/4'
'y+1/2, z, x+1/2'
'-y+3/4, z+1/2, -x+5/4'
'y+1, -z+3/4, -x+3/4'
'-y+5/4, -z+1/4, x+1'
'y+5/4, x+1/4, -z+1'
'-y+1/2, -x, -z+1/2'
'y+3/4, -x+1/2, z+5/4'
'-y+1, x+3/4, z+3/4'
'x+5/4, z+1/4, -y+1'
'-x+1, z+3/4, y+3/4'
'-x+1/2, -z, -y+1/2'
'x+3/4, -z+1/2, y+5/4'
'z+5/4, y+1/4, -x+1'
'z+3/4, -y+1/2, x+5/4'
'-z+1, y+3/4, x+3/4'
'-z+1/2, -y, -x+1/2'
'x+1/2, y+1/2, z'
'-x+5/4, -y+3/4, z+1/2'
'-x+3/4, y+1, -z+3/4'
'x+1, -y+5/4, -z+1/4'
'z+1/2, x+1/2, y'
'z+1, -x+5/4, -y+1/4'
'-z+5/4, -x+3/4, y+1/2'
'-z+3/4, x+1, -y+3/4'
'y+1/2, z+1/2, x'
'-y+3/4, z+1, -x+3/4'
'y+1, -z+5/4, -x+1/4'
'-y+5/4, -z+3/4, x+1/2'
'y+5/4, x+3/4, -z+1/2'
'-y+1/2, -x+1/2, -z'
'y+3/4, -x+1, z+3/4'
'-y+1, x+5/4, z+1/4'
'x+5/4, z+3/4, -y+1/2'
'-x+1, z+5/4, y+1/4'
'-x+1/2, -z+1/2, -y'
'x+3/4, -z+1, y+3/4'
'z+5/4, y+3/4, -x+1/2'
'z+3/4, -y+1, x+3/4'
'-z+1, y+5/4, x+1/4'
'-z+1/2, -y+1/2, -x'
'-x, -y, -z'
'x-3/4, y-1/4, -z-1/2'
'x-1/4, -y-1/2, z-3/4'
'-x-1/2, y-3/4, z-1/4'
'-z, -x, -y'
'-z-1/2, x-3/4, y-1/4'
'z-3/4, x-1/4, -y-1/2'
'z-1/4, -x-1/2, y-3/4'
'-y, -z, -x'
'y-1/4, -z-1/2, x-3/4'
'-y-1/2, z-3/4, x-1/4'
'y-3/4, z-1/4, -x-1/2'
'-y-3/4, -x-1/4, z-1/2'
'y, x, z'
'-y-1/4, x-1/2, -z-3/4'
'y-1/2, -x-3/4, -z-1/4'
'-x-3/4, -z-1/4, y-1/2'
'x-1/2, -z-3/4, -y-1/4'
'x, z, y'
'-x-1/4, z-1/2, -y-3/4'
'-z-3/4, -y-1/4, x-1/2'
'-z-1/4, y-1/2, -x-3/4'
'z-1/2, -y-3/4, -x-1/4'
'z, y, x'
'-x, -y+1/2, -z+1/2'
'x-3/4, y+1/4, -z'
'x-1/4, -y, z-1/4'
'-x-1/2, y-1/4, z+1/4'
'-z, -x+1/2, -y+1/2'
'-z-1/2, x-1/4, y+1/4'
'z-3/4, x+1/4, -y'
'z-1/4, -x, y-1/4'
'-y, -z+1/2, -x+1/2'
'y-1/4, -z, x-1/4'
'-y-1/2, z-1/4, x+1/4'
'y-3/4, z+1/4, -x'
'-y-3/4, -x+1/4, z'
'y, x+1/2, z+1/2'
'-y-1/4, x, -z-1/4'
'y-1/2, -x-1/4, -z+1/4'
'-x-3/4, -z+1/4, y'
'x-1/2, -z-1/4, -y+1/4'
'x, z+1/2, y+1/2'
'-x-1/4, z, -y-1/4'
'-z-3/4, -y+1/4, x'
'-z-1/4, y, -x-1/4'
'z-1/2, -y-1/4, -x+1/4'
'z, y+1/2, x+1/2'
'-x+1/2, -y, -z+1/2'
'x-1/4, y-1/4, -z'
'x+1/4, -y-1/2, z-1/4'
'-x, y-3/4, z+1/4'
'-z+1/2, -x, -y+1/2'
'-z, x-3/4, y+1/4'
'z-1/4, x-1/4, -y'
'z+1/4, -x-1/2, y-1/4'
'-y+1/2, -z, -x+1/2'
'y+1/4, -z-1/2, x-1/4'
'-y, z-3/4, x+1/4'
'y-1/4, z-1/4, -x'
'-y-1/4, -x-1/4, z'
'y+1/2, x, z+1/2'
'-y+1/4, x-1/2, -z-1/4'
'y, -x-3/4, -z+1/4'
'-x-1/4, -z-1/4, y'
'x, -z-3/4, -y+1/4'
'x+1/2, z, y+1/2'
'-x+1/4, z-1/2, -y-1/4'
'-z-1/4, -y-1/4, x'
'-z+1/4, y-1/2, -x-1/4'
'z, -y-3/4, -x+1/4'
'z+1/2, y, x+1/2'
'-x+1/2, -y+1/2, -z'
'x-1/4, y+1/4, -z-1/2'
'x+1/4, -y, z-3/4'
'-x, y-1/4, z-1/4'
'-z+1/2, -x+1/2, -y'
'-z, x-1/4, y-1/4'
'z-1/4, x+1/4, -y-1/2'
'z+1/4, -x, y-3/4'
'-y+1/2, -z+1/2, -x'
'y+1/4, -z, x-3/4'
'-y, z-1/4, x-1/4'
'y-1/4, z+1/4, -x-1/2'
'-y-1/4, -x+1/4, z-1/2'
'y+1/2, x+1/2, z'
'-y+1/4, x, -z-3/4'
'y, -x-1/4, -z-1/4'
'-x-1/4, -z+1/4, y-1/2'
'x, -z-1/4, -y-1/4'
'x+1/2, z+1/2, y'
'-x+1/4, z, -y-3/4'
'-z-1/4, -y+1/4, x-1/2'
'-z+1/4, y, -x-3/4'
'z, -y-1/4, -x-1/4'
'z+1/2, y+1/2, x'

_cell_length_a                   36.8381(3)
_cell_length_b                   36.8381(3)
_cell_length_c                   36.8381(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     49991.0(12)
_cell_formula_units_Z            15.99936
_cell_measurement_reflns_used    3382
_cell_measurement_temperature    150.01(10)
_cell_measurement_theta_max      72.2740
_cell_measurement_theta_min      3.9480
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.925
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.18497
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.121a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.055
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             16416
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1075
_diffrn_reflns_av_unetI/netI     0.0549
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       44
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            10536
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.410
_diffrn_reflns_theta_min         3.980
_diffrn_ambient_temperature      150
_diffrn_detector_area_resol_mean 10.5594
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -54.00  -5.00   1.00   45.10    --  -41.33  96.00 -90.00   49
  2  ω    103.00 164.00   1.00  180.41    --  103.98  96.00 -90.00   61
  3  ω     94.00 127.00   1.00  180.41    --  103.98 125.00 -60.00   33
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1556
_reflns_number_total             2335
_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       'CrysAlisPro 1.171.41.121a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.121a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.121a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         1.801
_refine_diff_density_min         -0.915
_refine_diff_density_rms         0.107
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     144
_refine_ls_number_reflns         2335
_refine_ls_number_restraints     66
_refine_ls_R_factor_all          0.1335
_refine_ls_R_factor_gt           0.0977
_refine_ls_restrained_S_all      1.037
_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)+(0.1489P)²+811.4947P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2555
_refine_ls_wR_factor_ref         0.2852
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C4-C2 = C4-C3 = C4-C1
 1.54 with sigma of 0.02
 C1-C2 \\sim C1-C3 \\sim C2-C3
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C4 \\sim C2 \\sim C3 \\sim C1: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C12) \\sim Ueq, Uanis(C13) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
4. Rigid body (RIGU) restrains
 C4, C2, C3, C1, C5
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
5. Others
 Fixed Sof: C4(0.5) H12a(0.5) H12b(0.5) C2(0.5) H2a(0.5) H2b(0.5) H2c(0.5)
 C3(0.5) H3a(0.5) H3b(0.5) H3c(0.5) C1(0.5) H1a(0.5) H1b(0.5) H1c(0.5)
6.a Secondary CH2 refined with riding coordinates:
 C12(H12a,H12b)
6.b Aromatic/amide H refined with riding coordinates:
 C11(H11), C10(H10), C6(H6), C13(H13), C8(H8)
6.c Idealised Me refined as rotating group:
 C2(H2a,H2b,H2c), C3(H3a,H3b,H3c), C1(H1a,H1b,H1c)
;
_atom_sites_solution_hydrogens   geom
_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
Co2 Co 0.33333(3) 0.41667(3) 0.41667(3) 0.0217(5) Uani 1 6 d S T P . .
Co1 Co 0.41762(4) 0.41762(4) 0.41762(4) 0.0255(6) Uani 1 6 d S T P . .
Ni1 Ni 0.40089(6) 0.625000 0.625000 0.0472(7) Uani 1 4 d S T P . .
N2 N 0.35628(18) 0.45138(13) 0.45138(13) 0.0296(14) Uani 1 2 d S T P . .
N1 N 0.39276(18) 0.45255(12) 0.45255(12) 0.0289(14) Uani 1 2 d S T P . .
O2 O 0.375000 0.4290(2) 0.375000 0.0355(18) Uani 1 4 d S T P . .
O1 O 0.36421(18) 0.60098(12) 0.60098(12) 0.058(2) Uani 1 2 d S T P . .
C11 C 0.4028(2) 0.47702(17) 0.47702(17) 0.039(2) Uani 1 2 d S T P . .
H11 H 0.426671 0.482728 0.482728 0.046 Uiso 1 2 calc R U P . .
C10 C 0.3437(3) 0.47608(17) 0.47608(17) 0.046(2) Uani 1 2 d S T P . .
H10 H 0.319394 0.480842 0.480842 0.056 Uiso 1 2 calc R U P . .
C9 C 0.3727(3) 0.49281(16) 0.49281(16) 0.042(2) Uani 1 2 d S T P . .
N3 N 0.4370(2) 0.60062(17) 0.60062(17) 0.073(3) Uani 1 2 d S T P . .
C7 C 0.3711(3) 0.52136(17) 0.52136(17) 0.049(3) Uani 1 2 d S T P . .
C15 C 0.3667(3) 0.57545(18) 0.57545(18) 0.052(3) Uani 1 2 d S T P A .
C6 C 0.3379(3) 0.53446(18) 0.53446(18) 0.056(3) Uani 1 2 d S T P A .
H6 H 0.316789 0.524662 0.524662 0.067 Uiso 1 2 calc R U P . .
C13 C 0.4344(4) 0.5762(2) 0.5762(2) 0.072(3) Uani 1 2 d S TU P A .
H13 H 0.455717 0.566621 0.566621 0.086 Uiso 1 2 calc R U P . .
C5 C 0.3342(3) 0.5604(2) 0.5604(2) 0.064(3) Uani 1 2 d S T P . .
C14 C 0.4008(3) 0.5625(2) 0.5625(2) 0.062(3) Uani 1 2 d S T P . .
C8 C 0.4026(3) 0.5360(2) 0.5360(2) 0.065(4) Uani 1 2 d S T P A .
H8 H 0.425140 0.527924 0.527924 0.079 Uiso 1 2 calc R U P . .
C4 C 0.2972(3) 0.5800(4) 0.5658(4) 0.072(5) Uani 0.5 1 d D U P A -1
C12 C 0.4740(4) 0.6124(3) 0.6124(3) 0.089(4) Uani 1 2 d S TU P . .
H12A H 0.487041 0.591430 0.621482 0.107 Uiso 0.5 1 calc R U P . .
H12B H 0.487041 0.621482 0.591430 0.107 Uiso 0.5 1 calc R U P . .
C2 C 0.2981(5) 0.6211(4) 0.5590(6) 0.081(5) Uani 0.5 1 d D U P A -1
H2A H 0.319554 0.631201 0.569768 0.122 Uiso 0.5 1 calc R U P A -1
H2B H 0.277008 0.632091 0.569638 0.122 Uiso 0.5 1 calc R U P A -1
H2C H 0.298266 0.625593 0.533349 0.122 Uiso 0.5 1 calc R U P A -1
C3 C 0.2675(4) 0.5645(4) 0.5417(4) 0.081(6) Uani 0.5 1 d D U P A -1
H3A H 0.270319 0.573713 0.517493 0.121 Uiso 0.5 1 calc R U P A -1
H3B H 0.244217 0.571476 0.551030 0.121 Uiso 0.5 1 calc R U P A -1
H3C H 0.269316 0.538497 0.541364 0.121 Uiso 0.5 1 calc R U P A -1
C1 C 0.2873(5) 0.5736(6) 0.6049(4) 0.082(5) Uani 0.5 1 d D U P A -1
H1A H 0.276564 0.550014 0.607415 0.124 Uiso 0.5 1 calc R U P A -1
H1B H 0.270306 0.591780 0.612660 0.124 Uiso 0.5 1 calc R U P A -1
H1C H 0.308777 0.574985 0.619652 0.124 Uiso 0.5 1 calc R U P A -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co2 N2 1.996(6) 82_545 ?
Co2 N2 1.996(6) 31_554 ?
Co2 N2 1.996(6) . ?
Co2 O2 2.218(2) . ?
Co2 O2 2.218(2) 82_545 ?
Co2 O2 2.218(2) 5 ?
Co1 N1 2.037(6) . ?
Co1 N1 2.037(6) 5 ?
Co1 N1 2.037(6) 9 ?
Co1 O2 2.260(2) 9 ?
Co1 O2 2.260(2) . ?
Co1 O2 2.260(2) 5 ?
Ni1 O1 1.842(7) . ?
Ni1 O1 1.842(7) 76_456 ?
Ni1 N3 1.841(9) 76_456 ?
Ni1 N3 1.840(9) . ?
N2 N1 1.345(9) . ?
N2 C10 1.367(11) . ?
N1 C11 1.327(11) . ?
O1 C15 1.333(11) . ?
C11 H11 0.9300 . ?
C11 C9 1.379(13) . ?
C10 H10 0.9300 . ?
C10 C9 1.378(13) . ?
C9 C7 1.488(12) . ?
N3 C13 1.278(16) . ?
N3 C12 1.493(17) . ?
C7 C6 1.401(14) . ?
C7 C8 1.390(14) . ?
C15 C5 1.432(14) . ?
C15 C14 1.424(14) . ?
C6 H6 0.9300 . ?
C6 C5 1.358(15) . ?
C13 H13 0.9300 . ?
C13 C14 1.426(18) . ?
C5 C4 1.555(16) . ?
C14 C8 1.383(15) . ?
C8 H8 0.9300 . ?
C4 C2 1.533(16) . ?
C4 C3 1.521(14) . ?
C4 C1 1.504(16) . ?
C12 C12 1.31(3) 76_456 ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Co2 N2 97.6(3) 82_545 31_554 ?
N2 Co2 N2 97.6(3) 82_545 . ?
N2 Co2 N2 97.6(3) 31_554 . ?
N2 Co2 O2 91.1(2) 82_545 82_545 ?
N2 Co2 O2 91.1(2) . . ?
N2 Co2 O2 91.1(2) 31_554 82_545 ?
N2 Co2 O2 91.1(2) 82_545 . ?
N2 Co2 O2 166.8(3) 82_545 5 ?
N2 Co2 O2 166.8(3) . 82_545 ?
N2 Co2 O2 166.8(3) 31_554 . ?
N2 Co2 O2 91.1(2) . 5 ?
N2 Co2 O2 91.1(2) 31_554 5 ?
O2 Co2 O2 78.8(3) 82_545 . ?
O2 Co2 O2 78.8(3) 82_545 5 ?
O2 Co2 O2 78.8(3) 5 . ?
N1 Co1 N1 99.7(2) 9 . ?
N1 Co1 N1 99.7(2) 9 5 ?
N1 Co1 N1 99.7(2) 5 . ?
N1 Co1 O2 90.5(2) . 5 ?
N1 Co1 O2 90.5(2) . . ?
N1 Co1 O2 164.0(3) 9 5 ?
N1 Co1 O2 164.0(3) . 9 ?
N1 Co1 O2 164.0(3) 5 . ?
N1 Co1 O2 90.5(2) 9 9 ?
N1 Co1 O2 90.5(2) 5 5 ?
N1 Co1 O2 90.5(2) 9 . ?
N1 Co1 O2 90.5(2) 5 9 ?
O2 Co1 O2 77.0(3) 9 5 ?
O2 Co1 O2 77.0(3) 5 . ?
O2 Co1 O2 77.0(3) 9 . ?
O1 Ni1 O1 85.6(4) . 76_456 ?
N3 Ni1 O1 179.2(4) . 76_456 ?
N3 Ni1 O1 179.2(4) 76_456 . ?
N3 Ni1 O1 93.6(3) . . ?
N3 Ni1 O1 93.6(3) 76_456 76_456 ?
N3 Ni1 N3 87.3(6) . 76_456 ?
N1 N2 Co2 117.7(5) . . ?
N1 N2 C10 107.2(7) . . ?
C10 N2 Co2 135.2(6) . . ?
N2 N1 Co1 114.1(5) . . ?
C11 N1 Co1 137.2(6) . . ?
C11 N1 N2 108.7(7) . . ?
Co2 O2 Co2 156.3(5) . 75_545 ?
Co2 O2 Co1 87.81(9) . . ?
Co2 O2 Co1 87.81(9) 75_545 75_545 ?
Co2 O2 Co1 87.81(9) . 75_545 ?
Co2 O2 Co1 87.81(9) 75_545 . ?
Co1 O2 Co1 158.6(4) 75_545 . ?
C15 O1 Ni1 128.8(6) . . ?
N1 C11 H11 124.7 . . ?
N1 C11 C9 110.5(8) . . ?
C9 C11 H11 124.7 . . ?
N2 C10 H10 125.3 . . ?
N2 C10 C9 109.5(8) . . ?
C9 C10 H10 125.3 . . ?
C11 C9 C7 128.9(9) . . ?
C10 C9 C11 104.1(7) . . ?
C10 C9 C7 127.0(9) . . ?
C13 N3 Ni1 129.2(9) . . ?
C13 N3 C12 118.7(11) . . ?
C12 N3 Ni1 112.0(8) . . ?
C6 C7 C9 121.4(9) . . ?
C8 C7 C9 121.0(10) . . ?
C8 C7 C6 117.5(9) . . ?
O1 C15 C5 119.2(9) . . ?
O1 C15 C14 122.2(9) . . ?
C14 C15 C5 118.6(9) . . ?
C7 C6 H6 117.5 . . ?
C5 C6 C7 124.9(10) . . ?
C5 C6 H6 117.5 . . ?
N3 C13 H13 117.9 . . ?
N3 C13 C14 124.3(12) . . ?
C14 C13 H13 117.9 . . ?
C15 C5 C4 120.3(9) . . ?
C6 C5 C15 117.4(10) . . ?
C6 C5 C4 120.4(10) . . ?
C15 C14 C13 121.9(10) . . ?
C8 C14 C15 121.0(10) . . ?
C8 C14 C13 117.1(10) . . ?
C7 C8 H8 119.7 . . ?
C14 C8 C7 120.5(10) . . ?
C14 C8 H8 119.7 . . ?
C2 C4 C5 114.7(12) . . ?
C3 C4 C5 112.3(11) . . ?
C3 C4 C2 106.8(11) . . ?
C1 C4 C5 105.3(13) . . ?
C1 C4 C2 108.5(11) . . ?
C1 C4 C3 109.1(11) . . ?
N3 C12 H12A 108.7 . . ?
N3 C12 H12B 108.7 . . ?
C12 C12 N3 114.3(7) 76_456 . ?
C12 C12 H12A 108.7 76_456 . ?
C12 C12 H12B 108.7 76_456 . ?
H12A C12 H12B 107.6 . . ?
C4 C2 H2A 109.5 . . ?
C4 C2 H2B 109.5 . . ?
C4 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C4 C3 H3A 109.5 . . ?
C4 C3 H3B 109.5 . . ?
C4 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C4 C1 H1A 109.5 . . ?
C4 C1 H1B 109.5 . . ?
C4 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 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
Co2 N2 N1 Co1 0.000(1) . . . . ?
Co2 N2 N1 C11 180.000(1) . . . . ?
Co2 N2 C10 C9 180.000(1) . . . . ?
Co1 N1 C11 C9 180.000(1) . . . . ?
Ni1 O1 C15 C5 180.000(1) . . . . ?
Ni1 O1 C15 C14 0.000(2) . . . . ?
Ni1 N3 C13 C14 0.000(2) . . . . ?
Ni1 N3 C12 C12 0.000(1) . . . 76_456 ?
N2 N1 C11 C9 0.000(1) . . . . ?
N2 C10 C9 C11 0.000(1) . . . . ?
N2 C10 C9 C7 180.000(1) . . . . ?
N1 N2 C10 C9 0.000(1) . . . . ?
N1 C11 C9 C10 0.000(1) . . . . ?
N1 C11 C9 C7 180.000(1) . . . . ?
O1 Ni1 O1 C15 180.000(1) 76_456 . . . ?
O1 Ni1 N3 C13 0.000(2) . . . . ?
O1 Ni1 N3 C12 180.000(2) . . . . ?
O1 C15 C5 C6 180.000(2) . . . . ?
O1 C15 C5 C4 15.9(8) . . . . ?
O1 C15 C14 C13 0.000(2) . . . . ?
O1 C15 C14 C8 180.000(2) . . . . ?
C11 C9 C7 C6 180.000(1) . . . . ?
C11 C9 C7 C8 0.000(2) . . . . ?
C10 N2 N1 Co1 180.000(1) . . . . ?
C10 N2 N1 C11 0.000(1) . . . . ?
C10 C9 C7 C6 0.000(2) . . . . ?
C10 C9 C7 C8 180.000(1) . . . . ?
C9 C7 C6 C5 180.000(2) . . . . ?
C9 C7 C8 C14 180.000(1) . . . . ?
N3 Ni1 O1 C15 0.000(1) . . . . ?
N3 Ni1 N3 C13 180.000(2) 76_456 . . . ?
N3 Ni1 N3 C12 0.000(1) 76_456 . . . ?
N3 C13 C14 C15 0.000(2) . . . . ?
N3 C13 C14 C8 180.000(2) . . . . ?
C7 C6 C5 C15 0.000(2) . . . . ?
C7 C6 C5 C4 164.0(8) . . . . ?
C15 C5 C4 C2 45.8(13) . . . . ?
C15 C5 C4 C3 168.1(9) . . . . ?
C15 C5 C4 C1 -73.3(11) . . . . ?
C15 C14 C8 C7 0.000(2) . . . . ?
C6 C7 C8 C14 0.000(2) . . . . ?
C6 C5 C4 C2 -117.7(11) . . . . ?
C6 C5 C4 C3 4.6(15) . . . . ?
C6 C5 C4 C1 123.1(10) . . . . ?
C13 N3 C12 C12 180.000(2) . . . 76_456 ?
C13 C14 C8 C7 180.000(1) . . . . ?
C5 C15 C14 C13 180.000(2) . . . . ?
C5 C15 C14 C8 0.000(2) . . . . ?
C14 C15 C5 C6 0.000(2) . . . . ?
C14 C15 C5 C4 -164.1(8) . . . . ?
C8 C7 C6 C5 0.000(2) . . . . ?
C12 N3 C13 C14 180.000(1) . . . . ?

_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
;
