# Supplementary Information (SI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 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_a
_database_code_depnum_ccdc_archive 'CCDC 2382176'
loop_
_audit_author_name
_audit_author_address
'Lei-Lei Liu'
;Yantai University
China
;
_audit_update_record             
;
2024-09-06 deposited with the CCDC.	2024-11-06 downloaded from the CCDC.
;
_audit_creation_date             2023-12-26
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C12 H18 Co0.5 N Ni0.5 O7'
_chemical_formula_sum            'C12 H18 Co0.50 N Ni0.50 O7'
_chemical_formula_weight         347.09
_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      hexagonal
_space_group_IT_number           176
_space_group_name_H-M_alt        'P 63/m'
_space_group_name_Hall           '-P 6c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x-y, x, z+1/2'
'-y, x-y, z'
'-x, -y, z+1/2'
'-x+y, -x, z'
'y, -x+y, z+1/2'
'-x, -y, -z'
'-x+y, -x, -z-1/2'
'y, -x+y, -z'
'x, y, -z-1/2'
'x-y, x, -z'
'-y, x-y, -z-1/2'

_cell_length_a                   16.6439(12)
_cell_length_b                   16.6439(12)
_cell_length_c                   14.3100(16)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     3433.1(6)
_cell_formula_units_Z            6
_cell_measurement_reflns_used    2465
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      21.86
_cell_measurement_theta_min      2.83
_shelx_estimated_absorpt_T_max   0.880
_shelx_estimated_absorpt_T_min   0.840
_exptl_absorpt_coefficient_mu    0.819
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6666
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.007
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1083
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.16
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1539
_diffrn_reflns_av_unetI/netI     0.0714
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            19442
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.356
_diffrn_reflns_theta_min         2.005
_diffrn_ambient_temperature      273.15
_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_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.39
_diffrn_source_power             0.0695
_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                1407
_reflns_number_total             2184
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.418
_refine_diff_density_min         -0.596
_refine_diff_density_rms         0.150
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.222
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     198
_refine_ls_number_reflns         2184
_refine_ls_number_restraints     264
_refine_ls_R_factor_all          0.1567
_refine_ls_R_factor_gt           0.1105
_refine_ls_restrained_S_all      1.184
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3030
_refine_ls_wR_factor_ref         0.3378
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.626(8)
 0.374(8)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
3. Restrained distances
 O7A-C10A = O7-C10
 1.25 with sigma of 0.01
 N1-C11 = N1A-C12A = N1-C12 = N1A-C11A
 1.48 with sigma of 0.01
 N1-C10 = N1A-C10A
 1.45 with sigma of 0.01
 C6-C5 = C6-C5_$1 = C6-C5 = C6_$1-C5_$2 = C6-C5 = C6_$2-C5
 1.39 with sigma of 0.001
 C9-C8 = C9-C8_$3 = C9-C8 = C9_$3-C8_$4 = C9-C8 = C9_$4-C8
 1.39 with sigma of 0.001
 C3-C2 = C3-C2_$5 = C3-C2 = C3_$6-C2 = C3-C2 = C3_$5-C2_$6
 1.39 with sigma of 0.001
 C5-C4 = C2-C1 = C8-C7
 1.45 with sigma of 0.001
 C11-C12 \\sim C12A-C11A
 with sigma of 0.02
 C12-C10 \\sim C12A-C10A
 with sigma of 0.02
 C11-O7 \\sim C11A-O7A
 with sigma of 0.02
 Co1-O2 \\sim Co1-O1
 with sigma of 0.02
 Ni1-O1 \\sim Ni1-O2
 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
O7 \\sim N1 \\sim C10 \\sim C12 \\sim C11 \\sim C12A \\sim N1A \\sim C11A \\sim
C10A \\sim O7A: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
Co1 \\sim Ni1: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
Uanis(C9) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
5. Rigid body (RIGU) restrains
 O7, N1, C10, C12, C11, C12A, N1A, C11A, C10A, O7A, Ni1, O1, O2, O3, O6
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 Co1, Ni1, O2, O1, O6, O3
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
6. Others
 Sof(H12D)=Sof(H12E)=Sof(H12F)=Sof(H11D)=Sof(H11E)=Sof(H11F)=Sof(H10A)=1-FVAR(1)
 Sof(C12A)=Sof(N1A)=Sof(C11A)=Sof(C10A)=Sof(O7A)=0.5*(1-FVAR(2))
 Sof(O7)=Sof(N1)=Sof(C10)=Sof(C12)=Sof(C11)=0.5*FVAR(2)
 Sof(H10)=Sof(H12A)=Sof(H12B)=Sof(H12C)=Sof(H11A)=Sof(H11B)=Sof(H11C)=FVAR(1)
 Fixed Sof: Ni1(0.25) Co1(0.25)
7.a Riding coordinates:
 O5(H5), C12A(H12D,H12E,H12F)
7.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C9(H9), C6(H6), C10(H10), C10A(H10A)
7.c Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C11(H11A,H11B,H11C), C11A(H11D,H11E,H11F)
;
_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 0.6683(7) 1.0144(9) 0.250000 0.052(2) Uani 0.5 2 d DS TU P A 2
O6 O 0.5497(7) 0.8864(7) 0.250000 0.088(3) Uani 1 2 d S T P . .
O1 O 0.5901(6) 1.0825(7) 0.250000 0.068(2) Uani 1 2 d DS T P . .
O2 O 0.7393(6) 1.1581(5) 0.250000 0.070(3) Uani 1 2 d DS T P . .
O5 O 0.5851(8) 0.7717(8) 0.250000 0.104(4) Uani 1 2 d S T P . .
H5 H 0.644187 0.800995 0.250000 0.156 Uiso 1 2 d R U P A .
O3 O 0.7831(7) 0.9965(7) 0.250000 0.080(3) Uani 1 2 d S T P . .
O4 O 0.7509(7) 0.8573(7) 0.250000 0.087(4) Uani 1 2 d S T P . .
C3 C 0.5838(6) 1.2516(4) 0.250000 0.058(3) Uani 1 2 d DS T P A .
H3 H 0.527491 1.196089 0.250000 0.069 Uiso 1 2 calc R U P . .
C9 C 0.3995(5) 0.6387(5) 0.250000 0.060(4) Uani 1 2 d DS TU P A .
H9 H 0.443708 0.620089 0.250000 0.072 Uiso 1 2 calc R U P . .
C7 C 0.5250(5) 0.8010(7) 0.250000 0.074(5) Uani 1 2 d DS T P A .
C1 C 0.6684(10) 1.1625(6) 0.250000 0.053(3) Uani 1 2 d DS T P A .
C2 C 0.6655(7) 1.2481(4) 0.250000 0.043(3) Uani 1 2 d DS T P . .
C4 C 0.8065(5) 0.9419(9) 0.250000 0.050(4) Uani 1 2 d DS T P A .
C5 C 0.9038(5) 0.9684(6) 0.250000 0.048(4) Uani 1 2 d DS T P . .
C8 C 0.4270(5) 0.7325(5) 0.250000 0.056(4) Uani 1 2 d DS T P . .
C6 C 0.9695(6) 1.0624(6) 0.250000 0.047(3) Uani 1 2 d DS T P A .
H6 H 0.948703 1.104886 0.250000 0.056 Uiso 1 2 calc R U P . .
O7 O 0.676(2) 0.9926(18) 0.378(2) 0.064(4) Uani 0.227(8) 1 d D U P A 1
N1 N 0.629(2) 0.981(2) 0.540(2) 0.073(4) Uani 0.227(8) 1 d D U P A 1
C10 C 0.640(3) 1.014(3) 0.443(2) 0.069(4) Uani 0.227(8) 1 d D U P A 1
H10 H 0.618512 1.053997 0.429242 0.082 Uiso 0.454(16) 1 calc R U P A 1
C12 C 0.571(3) 1.011(3) 0.592(3) 0.078(6) Uani 0.227(8) 1 d D U P A 1
H12A H 0.597357 1.076816 0.586373 0.118 Uiso 0.454(16) 1 calc R U P A 1
H12B H 0.569824 0.995328 0.657283 0.118 Uiso 0.454(16) 1 calc R U P A 1
H12C H 0.509293 0.979841 0.567905 0.118 Uiso 0.454(16) 1 calc R U P A 1
C11 C 0.623(3) 0.894(2) 0.574(3) 0.077(6) Uani 0.227(8) 1 d D U P A 1
H11A H 0.558910 0.848952 0.584451 0.116 Uiso 0.454(16) 1 calc R U P A 1
H11B H 0.656998 0.906285 0.630785 0.116 Uiso 0.454(16) 1 calc R U P A 1
H11C H 0.648225 0.871493 0.527477 0.116 Uiso 0.454(16) 1 calc R U P A 1
C12A C 0.684(2) 0.909(2) 0.601(2) 0.078(6) Uani 0.273(8) 1 d D U P A 2
H12D H 0.640115 0.876925 0.650532 0.117 Uiso 0.546(16) 1 d R U P A 2
H12E H 0.743675 0.949735 0.627602 0.117 Uiso 0.546(16) 1 d R U P A 2
H12F H 0.687255 0.865065 0.560802 0.117 Uiso 0.546(16) 1 d R U P A 2
N1A N 0.651(2) 0.965(2) 0.5511(16) 0.070(4) Uani 0.273(8) 1 d D U P A 2
C11A C 0.613(2) 1.011(2) 0.610(2) 0.075(5) Uani 0.273(8) 1 d D U P A 2
H11D H 0.553446 0.965334 0.633969 0.112 Uiso 0.546(16) 1 calc R U P A 2
H11E H 0.606239 1.055569 0.573467 0.112 Uiso 0.546(16) 1 calc R U P A 2
H11F H 0.654292 1.041947 0.661450 0.112 Uiso 0.546(16) 1 calc R U P A 2
C10A C 0.663(2) 0.965(2) 0.4516(16) 0.065(3) Uani 0.273(8) 1 d D U P A 2
H10A H 0.674700 0.920358 0.426303 0.078 Uiso 0.546(16) 1 calc R U P A 2
O7A O 0.6585(17) 1.0209(16) 0.3971(18) 0.066(3) Uani 0.273(8) 1 d D U P A 2
Co1 Co 0.6662(8) 1.0081(9) 0.250000 0.049(3) Uani 0.5 2 d DS TU 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
Ni1 O6 2.057(16) . ?
Ni1 O1 2.112(13) . ?
Ni1 O2 2.072(15) . ?
Ni1 O3 2.075(14) . ?
Ni1 C1 2.465(14) . ?
Ni1 O7A 2.12(3) . ?
Ni1 O7A 2.12(3) 10_556 ?
O6 C7 1.267(15) . ?
O6 Co1 1.983(16) . ?
O1 C1 1.317(15) . ?
O1 Co1 2.170(13) . ?
O2 C1 1.218(14) . ?
O2 Co1 2.163(16) . ?
O5 H5 0.8523 . ?
O5 C7 1.312(14) . ?
O3 C4 1.154(14) . ?
O3 Co1 2.049(14) . ?
O4 C4 1.239(14) . ?
C3 H3 0.9300 . ?
C3 C2 1.3900(6) 5_575 ?
C3 C2 1.3900(6) . ?
C9 H9 0.9300 . ?
C9 C8 1.3900(6) . ?
C9 C8 1.3900(6) 5_565 ?
C7 C8 1.4502(11) . ?
C1 C2 1.4500(11) . ?
C4 C5 1.4502(11) . ?
C5 C6 1.3900(6) . ?
C5 C6 1.3900(6) 3_765 ?
C6 H6 0.9300 . ?
O7 C10 1.244(10) . ?
O7 Co1 1.87(3) . ?
N1 C10 1.456(10) . ?
N1 C12 1.488(10) . ?
N1 C11 1.479(10) . ?
C10 H10 0.9300 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12A H12D 0.9600 . ?
C12A H12E 0.9603 . ?
C12A H12F 0.9600 . ?
C12A N1A 1.471(10) . ?
N1A C11A 1.484(10) . ?
N1A C10A 1.437(10) . ?
C11A H11D 0.9600 . ?
C11A H11E 0.9600 . ?
C11A H11F 0.9600 . ?
C10A H10A 0.9300 . ?
C10A O7A 1.244(10) . ?

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
O6 Ni1 O1 91.5(5) . . ?
O6 Ni1 O2 153.3(6) . . ?
O6 Ni1 O3 109.1(7) . . ?
O6 Ni1 C1 123.8(6) . . ?
O6 Ni1 O7A 89.7(8) . 10_556 ?
O6 Ni1 O7A 89.7(8) . . ?
O1 Ni1 C1 32.3(4) . . ?
O1 Ni1 O7A 83.6(6) . 10_556 ?
O1 Ni1 O7A 83.6(6) . . ?
O2 Ni1 O1 61.9(5) . . ?
O2 Ni1 O3 97.6(6) . . ?
O2 Ni1 C1 29.6(4) . . ?
O2 Ni1 O7A 87.4(7) . 10_556 ?
O2 Ni1 O7A 87.4(7) . . ?
O3 Ni1 O1 159.4(8) . . ?
O3 Ni1 C1 127.1(7) . . ?
O3 Ni1 O7A 96.2(6) . . ?
O3 Ni1 O7A 96.2(6) . 10_556 ?
O7A Ni1 C1 84.9(7) . . ?
O7A Ni1 C1 84.9(7) 10_556 . ?
O7A Ni1 O7A 167.2(12) 10_556 . ?
C7 O6 Ni1 140.1(9) . . ?
C7 O6 Co1 138.5(9) . . ?
C1 O1 Ni1 88.7(7) . . ?
C1 O1 Co1 90.7(7) . . ?
C1 O2 Ni1 93.4(7) . . ?
C1 O2 Co1 93.8(7) . . ?
C7 O5 H5 131.6 . . ?
C4 O3 Ni1 144.1(10) . . ?
C4 O3 Co1 141.6(10) . . ?
C2 C3 H3 118.6 . . ?
C2 C3 H3 118.6 5_575 . ?
C2 C3 C2 122.7(9) . 5_575 ?
C8 C9 H9 120.3 . . ?
C8 C9 H9 120.3 5_565 . ?
C8 C9 C8 119.5(10) 5_565 . ?
O6 C7 O5 122.4(9) . . ?
O6 C7 C8 119.2(9) . . ?
O5 C7 C8 118.3(10) . . ?
O1 C1 Ni1 59.0(5) . . ?
O1 C1 C2 119.4(10) . . ?
O2 C1 Ni1 57.1(5) . . ?
O2 C1 O1 116.0(7) . . ?
O2 C1 C2 124.6(11) . . ?
C2 C1 Ni1 178.4(10) . . ?
C3 C2 C3 117.3(9) . 3_775 ?
C3 C2 C1 123.7(10) . . ?
C3 C2 C1 119.0(11) 3_775 . ?
O3 C4 O4 122.8(9) . . ?
O3 C4 C5 121.7(11) . . ?
O4 C4 C5 115.6(10) . . ?
C6 C5 C4 125.2(10) 3_765 . ?
C6 C5 C4 118.2(10) . . ?
C6 C5 C6 116.5(10) . 3_765 ?
C9 C8 C9 120.5(10) 3_665 . ?
C9 C8 C7 120.0(9) 3_665 . ?
C9 C8 C7 119.4(9) . . ?
C5 C6 C5 123.5(10) . 5_675 ?
C5 C6 H6 118.3 5_675 . ?
C5 C6 H6 118.3 . . ?
C10 O7 Co1 128(2) . . ?
C10 N1 C12 110(2) . . ?
C10 N1 C11 127(3) . . ?
C11 N1 C12 115(2) . . ?
O7 C10 N1 126(3) . . ?
O7 C10 H10 116.8 . . ?
N1 C10 H10 116.8 . . ?
N1 C12 H12A 109.5 . . ?
N1 C12 H12B 109.5 . . ?
N1 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N1 C11 H11A 109.5 . . ?
N1 C11 H11B 109.5 . . ?
N1 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
H12D C12A H12E 109.5 . . ?
H12D C12A H12F 109.5 . . ?
H12E C12A H12F 109.5 . . ?
N1A C12A H12D 107.5 . . ?
N1A C12A H12E 109.1 . . ?
N1A C12A H12F 111.8 . . ?
C12A N1A C11A 116(2) . . ?
C10A N1A C12A 113(2) . . ?
C10A N1A C11A 131(2) . . ?
N1A C11A H11D 109.5 . . ?
N1A C11A H11E 109.5 . . ?
N1A C11A H11F 109.5 . . ?
H11D C11A H11E 109.5 . . ?
H11D C11A H11F 109.5 . . ?
H11E C11A H11F 109.5 . . ?
N1A C10A H10A 117.9 . . ?
O7A C10A N1A 124(3) . . ?
O7A C10A H10A 117.9 . . ?
C10A O7A Ni1 123(2) . . ?
O6 Co1 O1 91.8(6) . . ?
O6 Co1 O2 151.3(7) . . ?
O6 Co1 O3 113.2(8) . . ?
O2 Co1 O1 59.5(5) . . ?
O3 Co1 O1 155.0(8) . . ?
O3 Co1 O2 95.5(6) . . ?
O7 Co1 O6 88.1(10) . . ?
O7 Co1 O6 88.1(10) 10_556 . ?
O7 Co1 O1 101.1(8) 10_556 . ?
O7 Co1 O1 101.1(8) . . ?
O7 Co1 O2 97.0(9) 10_556 . ?
O7 Co1 O2 97.0(9) . . ?
O7 Co1 O3 80.6(9) 10_556 . ?
O7 Co1 O3 80.6(9) . . ?
O7 Co1 O7 157.6(17) 10_556 . ?

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 O6 C7 O5 0.0 . . . . ?
Ni1 O6 C7 C8 180.0 . . . . ?
Ni1 O1 C1 O2 0.0 . . . . ?
Ni1 O1 C1 C2 180.0 . . . . ?
Ni1 O2 C1 O1 0.0 . . . . ?
Ni1 O2 C1 C2 180.0 . . . . ?
Ni1 O3 C4 O4 0.0 . . . . ?
Ni1 O3 C4 C5 180.0 . . . . ?
O6 C7 C8 C9 0.0 . . . 3_665 ?
O6 C7 C8 C9 180.0 . . . . ?
O1 C1 C2 C3 0.0 . . . . ?
O1 C1 C2 C3 180.0 . . . 3_775 ?
O2 C1 C2 C3 180.0 . . . . ?
O2 C1 C2 C3 0.0 . . . 3_775 ?
O5 C7 C8 C9 180.0 . . . 3_665 ?
O5 C7 C8 C9 0.0 . . . . ?
O3 C4 C5 C6 0.0 . . . . ?
O3 C4 C5 C6 180.0 . . . 3_765 ?
O4 C4 C5 C6 0.0 . . . 3_765 ?
O4 C4 C5 C6 180.0 . . . . ?
C2 C3 C2 C3 0.0 5_575 . . 3_775 ?
C2 C3 C2 C1 180.0 5_575 . . . ?
C4 C5 C6 C5 180.0 . . . 5_675 ?
C8 C9 C8 C9 0.0 5_565 . . 3_665 ?
C8 C9 C8 C7 180.0 5_565 . . . ?
C6 C5 C6 C5 0.0 3_765 . . 5_675 ?
C10 O7 Co1 O6 -86(3) . . . . ?
C10 O7 Co1 O1 5(3) . . . . ?
C10 O7 Co1 O2 65(3) . . . . ?
C10 O7 Co1 O3 160(3) . . . . ?
C10 O7 Co1 O7 -166(4) . . . 10_556 ?
C12 N1 C10 O7 -172(4) . . . . ?
C11 N1 C10 O7 -25(7) . . . . ?
C12A N1A C10A O7A -165(3) . . . . ?
N1A C10A O7A Ni1 -176(2) . . . . ?
C11A N1A C10A O7A 15(6) . . . . ?
Co1 O6 C7 O5 0.0 . . . . ?
Co1 O6 C7 C8 180.0 . . . . ?
Co1 O1 C1 O2 0.0 . . . . ?
Co1 O1 C1 C2 180.0 . . . . ?
Co1 O2 C1 O1 0.0 . . . . ?
Co1 O2 C1 C2 180.0 . . . . ?
Co1 O3 C4 O4 0.0 . . . . ?
Co1 O3 C4 C5 180.0 . . . . ?
Co1 O7 C10 N1 164(3) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 172 electrons were 
found in a volume of 764Å³ in 2 voids per unit cell. 
This is consistent with the presence of 
1.2[H2O], 1.6[H2O] per Asymmetric Unit 
which account for 168 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 0.000 175.6 37.9 '3.6 H2O'
2 0.000 0.000 0.500 175.6 37.9 '3.6 H2O'
3 0.333 0.667 0.011 102.9 24.0 '2.4 H2O'
4 0.333 0.667 0.489 102.9 24.0 '2.4 H2O'
5 0.667 0.333 0.511 102.9 24.1 '2.4 H2O'
6 0.667 0.333 0.989 102.9 24.1 '2.4 H2O'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.626(8)
2 0.374(8)

