# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_20180515a
_database_code_depnum_ccdc_archive 'CCDC 2068005'
loop_
_audit_author_name
_audit_author_address
'zheng yan'
;Jiaxing University
China
;
_audit_update_record             
;
2021-03-04 deposited with the CCDC.	2021-06-04 downloaded from the CCDC.
;
_audit_creation_date             2020-11-06
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C16 H8 Co1.2 Ni1.8 O10'
_chemical_formula_sum            'C16 H8 Co1.20 Ni1.80 O10'
_chemical_formula_weight         536.62
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Co Ni C H O'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
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      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                   11.7117(14)
_cell_length_b                   12.0990(13)
_cell_length_c                   11.7979(13)
_cell_angle_alpha                90
_cell_angle_beta                 103.170(12)
_cell_angle_gamma                90
_cell_volume                     1627.8(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1064
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      71.8860
_cell_measurement_theta_min      6.0530
_shelx_estimated_absorpt_T_max   0.189
_shelx_estimated_absorpt_T_min   0.189
_exptl_absorpt_coefficient_mu    12.466
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.17213
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.29c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light violet'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    2.190
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1067
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0734
_diffrn_reflns_av_unetI/netI     0.1207
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            5749
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.194
_diffrn_reflns_theta_min         5.310
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0802
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     78.00 105.00   1.00   10.00    --   36.77 178.00 -90.00   27
  2  ω     10.00  66.00   1.00   10.00    --   36.77  77.00 -90.00   56
  3  ω     27.00 103.00   1.00   10.00    --   36.77  57.00 150.00   76
  4  ω     28.00  56.00   1.00   10.00    --   36.77 -38.00 120.00   28
  5  ω    -29.00  49.00   1.00   10.00    --   36.77 -57.00  30.00   78
  6  ω     31.00  67.00   1.00   10.00    --   36.77 -99.00 -30.00   36
  7  ω     12.00  37.00   1.00   10.00    --   36.77  77.00 -30.00   25
  8  ω    110.00 177.00   1.00   30.00    --  108.00 111.00-150.00   67
  9  ω     70.00 108.00   1.00   30.00    --  108.00 -95.00 -60.00   38
 10  ω     59.00  88.00   1.00   30.00    --  108.00 -95.00 120.00   29
 11  ω     42.00 102.00   1.00   30.00    --  108.00 -95.00-120.00   60
 12  ω    103.00 177.00   1.00   30.00    --  108.00 111.00 150.00   74
 13  ω     41.00  66.00   1.00   30.00    --  108.00 -77.00-120.00   25
 14  ω     81.00 172.00   1.00   30.00    --  108.00  77.00 -30.00   91
 15  ω     50.00 144.00   1.00   30.00    --  108.00 -15.00 150.00   94
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1253116000
_diffrn_orient_matrix_UB_12      0.0417776000
_diffrn_orient_matrix_UB_13      -0.0512936000
_diffrn_orient_matrix_UB_21      -0.0385756000
_diffrn_orient_matrix_UB_22      -0.1185821000
_diffrn_orient_matrix_UB_23      -0.0387936000
_diffrn_orient_matrix_UB_31      -0.0320825000
_diffrn_orient_matrix_UB_32      -0.0208272000
_diffrn_orient_matrix_UB_33      0.1177193000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1937
_reflns_number_total             3127
_reflns_odcompleteness_completeness 99.51
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.29c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.29c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.29c (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.621
_refine_diff_density_min         -1.203
_refine_diff_density_rms         0.225
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     265
_refine_ls_number_reflns         3127
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1264
_refine_ls_R_factor_gt           0.0866
_refine_ls_restrained_S_all      1.001
_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)+(0.1296P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2141
_refine_ls_wR_factor_ref         0.2550
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Shared sites
{Co2, Ni2}
{Co1, Ni1}
{Ni8, Co4}
{Co3, Ni3}
3. Uiso/Uaniso restraints and constraints
Uanis(Co3) = Uanis(Ni3)
Uanis(Co1) = Uanis(Ni1)
Uanis(Co2) = Uanis(Ni2)
Uanis(Ni8) = Uanis(Co4)
4. Others
 Fixed Sof: Co1(0.2) Co2(0.4) Co3(0.2) Co4(0.4) Ni2(0.6) Ni1(0.3) Ni8(0.6)
 Ni3(0.3)
5.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C11(H11), C12(H12), C13(H13), C14(H14)
;
_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
Co1 Co 0.500000 1.000000 1.000000 0.0221(5) Uani 0.4 2 d S . P A 3
Co2 Co 0.50007(15) 0.75022(11) 0.88080(13) 0.0242(4) Uani 0.4 1 d . . P A 1
Co3 Co 0.500000 0.500000 1.000000 0.0229(5) Uani 0.4 2 d S . P A 7
Co4 Co 0.41580(13) 0.49983(11) 0.73133(12) 0.0227(4) Uani 0.4 1 d . . P A 6
O1 O 0.7108(6) 0.9073(5) 0.7103(5) 0.0314(14) Uani 1 1 d . . . . .
O2 O 0.6094(6) 0.8592(5) 0.5323(6) 0.0317(15) Uani 1 1 d . . . . .
O3 O 0.6255(7) 0.6980(6) 0.7955(6) 0.0379(16) Uani 1 1 d . . . . .
O4 O 0.5567(6) 0.5623(5) 0.6692(6) 0.0307(14) Uani 1 1 d . . . . .
O5 O 0.5868(6) 0.8943(5) 0.9091(5) 0.0268(13) Uani 1 1 d . . . . .
O6 O 0.4140(5) 0.6049(5) 0.8708(5) 0.0226(12) Uani 1 1 d . . . . .
O7 O 0.4435(6) 0.9361(5) 0.6422(5) 0.0273(13) Uani 1 1 d . . . . .
O8 O 0.3737(7) 0.8041(6) 0.7395(6) 0.0394(17) Uani 1 1 d . . . . .
O9 O 0.3929(6) 0.6407(5) 0.4829(5) 0.0319(15) Uani 1 1 d . . . . .
O10 O 0.2922(6) 0.5941(5) 0.6164(5) 0.0285(13) Uani 1 1 d . . . . .
C1 C 0.6917(9) 0.8443(7) 0.6250(8) 0.029(2) Uani 1 1 d . . . . .
C2 C 0.7674(8) 0.7464(7) 0.6218(7) 0.0256(18) Uani 1 1 d . . . . .
C3 C 0.8634(10) 0.7508(7) 0.5700(9) 0.037(2) Uani 1 1 d . . . . .
H3 H 0.881835 0.817078 0.538478 0.044 Uiso 1 1 calc R U . . .
C4 C 0.9316(10) 0.6580(9) 0.5646(10) 0.043(2) Uani 1 1 d . . . . .
H4 H 0.997469 0.662722 0.533297 0.051 Uiso 1 1 calc R U . . .
C5 C 0.8996(10) 0.5566(8) 0.6073(10) 0.039(2) Uani 1 1 d . . . . .
H5 H 0.943546 0.493527 0.602180 0.047 Uiso 1 1 calc R U . . .
C6 C 0.8055(8) 0.5502(8) 0.6556(8) 0.0304(19) Uani 1 1 d . . . . .
H6 H 0.785531 0.482574 0.683222 0.036 Uiso 1 1 calc R U . . .
C7 C 0.7376(8) 0.6443(7) 0.6646(7) 0.0273(18) Uani 1 1 d . . . . .
C8 C 0.6309(8) 0.6355(7) 0.7126(7) 0.0259(18) Uani 1 1 d . . . . .
C9 C 0.3667(9) 0.8657(8) 0.6556(8) 0.031(2) Uani 1 1 d . . . . .
C10 C 0.2594(8) 0.8556(7) 0.5567(7) 0.0255(18) Uani 1 1 d . . . . .
C11 C 0.1921(9) 0.9478(8) 0.5184(9) 0.032(2) Uani 1 1 d . . . . .
H11 H 0.210980 1.015679 0.554822 0.039 Uiso 1 1 calc R U . . .
C12 C 0.0959(11) 0.9382(8) 0.4253(10) 0.044(3) Uani 1 1 d . . . . .
H12 H 0.047913 0.998961 0.400957 0.053 Uiso 1 1 calc R U . . .
C13 C 0.0720(10) 0.8380(9) 0.3688(9) 0.041(2) Uani 1 1 d . . . . .
H13 H 0.008251 0.831958 0.305602 0.049 Uiso 1 1 calc R U . . .
C14 C 0.1406(9) 0.7480(8) 0.4044(8) 0.033(2) Uani 1 1 d . . . . .
H14 H 0.123759 0.681771 0.363983 0.039 Uiso 1 1 calc R U . . .
C15 C 0.2358(8) 0.7530(7) 0.5007(7) 0.0236(17) Uani 1 1 d . . . . .
C16 C 0.3126(8) 0.6544(7) 0.5375(7) 0.0221(17) Uani 1 1 d . . . . .
Ni2 Ni 0.50007(15) 0.75022(11) 0.88080(13) 0.0242(4) Uani 0.6 1 d . . P A 2
Ni1 Ni 0.500000 1.000000 1.000000 0.0221(5) Uani 0.6 2 d S . P A 4
Ni8 Ni 0.41580(13) 0.49983(11) 0.73133(12) 0.0227(4) Uani 0.6 1 d . . P A 5
Ni3 Ni 0.500000 0.500000 1.000000 0.0229(5) Uani 0.6 2 d S . P A 8


_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
Co1 O4 2.095(6) 2_656 ?
Co1 O4 2.095(6) 4_576 ?
Co1 O5 2.077(6) . ?
Co1 O5 2.077(6) 3_677 ?
Co1 O9 2.097(6) 2_656 ?
Co1 O9 2.097(6) 4_576 ?
Co2 O2 2.355(7) 4_576 ?
Co2 O3 2.060(7) . ?
Co2 O5 2.007(6) . ?
Co2 O6 2.017(6) . ?
Co2 O8 2.067(7) . ?
Co2 O9 2.336(7) 4_576 ?
Co3 O2 2.114(6) 4_576 ?
Co3 O2 2.114(6) 2_646 ?
Co3 O6 2.061(6) . ?
Co3 O6 2.061(6) 3_667 ?
Co3 O7 2.087(6) 4_576 ?
Co3 O7 2.087(6) 2_646 ?
Co4 O1 2.096(7) 2_646 ?
Co4 O4 2.094(6) . ?
Co4 O5 2.086(6) 2_646 ?
Co4 O6 2.082(6) . ?
Co4 O7 2.102(6) 2_646 ?
Co4 O10 2.084(6) . ?
O1 C1 1.242(11) . ?
O2 C1 1.295(12) . ?
O3 C8 1.249(11) . ?
O3 Ni2 2.060(7) . ?
O4 C8 1.264(11) . ?
O4 Ni8 2.094(6) . ?
O5 Ni2 2.007(6) . ?
O5 Ni1 2.077(6) . ?
O6 Ni2 2.017(6) . ?
O6 Ni8 2.082(6) . ?
O6 Ni3 2.061(6) . ?
O7 C9 1.274(11) . ?
O8 C9 1.227(12) . ?
O8 Ni2 2.067(7) . ?
O9 C16 1.266(11) . ?
O10 C16 1.247(11) . ?
O10 Ni8 2.084(6) . ?
C1 C2 1.485(12) . ?
C2 C3 1.398(15) . ?
C2 C7 1.408(13) . ?
C3 H3 0.9300 . ?
C3 C4 1.387(15) . ?
C4 H4 0.9300 . ?
C4 C5 1.409(15) . ?
C5 H5 0.9300 . ?
C5 C6 1.353(14) . ?
C6 H6 0.9300 . ?
C6 C7 1.407(13) . ?
C7 C8 1.489(13) . ?
C9 C10 1.513(13) . ?
C10 C11 1.381(12) . ?
C10 C15 1.404(12) . ?
C11 H11 0.9300 . ?
C11 C12 1.388(15) . ?
C12 H12 0.9300 . ?
C12 C13 1.381(16) . ?
C13 H13 0.9300 . ?
C13 C14 1.362(14) . ?
C14 H14 0.9300 . ?
C14 C15 1.400(13) . ?
C15 C16 1.497(12) . ?

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
O4 Co1 O4 180.0 2_656 4_576 ?
O4 Co1 O9 81.5(3) 4_576 4_576 ?
O4 Co1 O9 98.5(3) 2_656 4_576 ?
O4 Co1 O9 81.5(3) 2_656 2_656 ?
O4 Co1 O9 98.5(3) 4_576 2_656 ?
O5 Co1 O4 79.4(2) 3_677 4_576 ?
O5 Co1 O4 79.4(2) . 2_656 ?
O5 Co1 O4 100.6(2) 3_677 2_656 ?
O5 Co1 O4 100.6(2) . 4_576 ?
O5 Co1 O5 180.0(3) . 3_677 ?
O5 Co1 O9 101.4(3) . 2_656 ?
O5 Co1 O9 101.4(3) 3_677 4_576 ?
O5 Co1 O9 78.6(2) . 4_576 ?
O5 Co1 O9 78.6(2) 3_677 2_656 ?
O9 Co1 O9 180.0 4_576 2_656 ?
O3 Co2 O2 82.7(3) . 4_576 ?
O3 Co2 O8 99.3(3) . . ?
O3 Co2 O9 162.2(3) . 4_576 ?
O5 Co2 O2 101.3(2) . 4_576 ?
O5 Co2 O3 87.6(3) . . ?
O5 Co2 O6 173.9(2) . . ?
O5 Co2 O8 95.9(3) . . ?
O5 Co2 O9 74.6(2) . 4_576 ?
O6 Co2 O2 74.5(2) . 4_576 ?
O6 Co2 O3 96.1(2) . . ?
O6 Co2 O8 88.4(3) . . ?
O6 Co2 O9 101.7(2) . 4_576 ?
O8 Co2 O2 162.8(3) . 4_576 ?
O8 Co2 O9 82.4(3) . 4_576 ?
O9 Co2 O2 100.9(2) 4_576 4_576 ?
O2 Co3 O2 180.0 4_576 2_646 ?
O6 Co3 O2 100.9(2) . 2_646 ?
O6 Co3 O2 100.9(2) 3_667 4_576 ?
O6 Co3 O2 79.1(2) . 4_576 ?
O6 Co3 O2 79.1(2) 3_667 2_646 ?
O6 Co3 O6 180.0 3_667 . ?
O6 Co3 O7 79.9(2) 3_667 4_576 ?
O6 Co3 O7 100.1(2) 3_667 2_646 ?
O6 Co3 O7 100.1(2) . 4_576 ?
O6 Co3 O7 79.9(2) . 2_646 ?
O7 Co3 O2 98.8(3) 4_576 2_646 ?
O7 Co3 O2 98.8(3) 2_646 4_576 ?
O7 Co3 O2 81.2(3) 2_646 2_646 ?
O7 Co3 O2 81.2(3) 4_576 4_576 ?
O7 Co3 O7 180.00(15) 4_576 2_646 ?
O1 Co4 O7 94.0(3) 2_646 2_646 ?
O4 Co4 O1 168.9(3) . 2_646 ?
O4 Co4 O7 80.1(3) . 2_646 ?
O5 Co4 O1 92.9(3) 2_646 2_646 ?
O5 Co4 O4 79.2(2) 2_646 . ?
O5 Co4 O7 101.9(2) 2_646 2_646 ?
O6 Co4 O1 86.1(2) . 2_646 ?
O6 Co4 O4 101.9(2) . . ?
O6 Co4 O5 178.6(2) . 2_646 ?
O6 Co4 O7 79.1(2) . 2_646 ?
O6 Co4 O10 92.8(2) . . ?
O10 Co4 O1 93.9(3) . 2_646 ?
O10 Co4 O4 93.5(3) . . ?
O10 Co4 O5 86.3(2) . 2_646 ?
O10 Co4 O7 168.3(3) . 2_646 ?
C1 O1 Co4 125.7(6) . 2_656 ?
C1 O2 Co2 137.3(6) . 4_575 ?
C1 O2 Co3 124.7(6) . 2_656 ?
C8 O3 Co2 137.5(7) . . ?
C8 O3 Ni2 137.5(7) . . ?
C8 O4 Co1 132.7(6) . 2_646 ?
C8 O4 Co4 129.4(6) . . ?
C8 O4 Ni8 129.4(6) . . ?
Co2 O5 Co4 119.0(3) . 2_656 ?
C9 O7 Co3 135.2(6) . 2_656 ?
C9 O7 Co4 128.2(6) . 2_656 ?
C9 O8 Co2 138.3(7) . . ?
C9 O8 Ni2 138.3(7) . . ?
C16 O9 Co1 123.7(6) . 2_646 ?
C16 O9 Co2 137.5(6) . 4_575 ?
C16 O10 Co4 125.6(6) . . ?
C16 O10 Ni8 125.6(6) . . ?
O1 C1 O2 124.1(8) . . ?
O1 C1 C2 120.8(8) . . ?
O2 C1 C2 115.1(8) . . ?
C3 C2 C1 121.6(8) . . ?
C3 C2 C7 118.7(8) . . ?
C7 C2 C1 119.6(9) . . ?
C2 C3 H3 119.4 . . ?
C4 C3 C2 121.2(9) . . ?
C4 C3 H3 119.4 . . ?
C3 C4 H4 120.5 . . ?
C3 C4 C5 119.0(9) . . ?
C5 C4 H4 120.5 . . ?
C4 C5 H5 119.7 . . ?
C6 C5 C4 120.6(9) . . ?
C6 C5 H5 119.7 . . ?
C5 C6 H6 119.5 . . ?
C5 C6 C7 120.9(9) . . ?
C7 C6 H6 119.5 . . ?
C2 C7 C8 119.8(8) . . ?
C6 C7 C2 119.5(9) . . ?
C6 C7 C8 120.6(8) . . ?
O3 C8 O4 126.1(9) . . ?
O3 C8 C7 116.8(8) . . ?
O4 C8 C7 117.0(8) . . ?
O7 C9 C10 116.4(8) . . ?
O8 C9 O7 126.0(9) . . ?
O8 C9 C10 117.6(9) . . ?
C11 C10 C9 120.0(8) . . ?
C11 C10 C15 121.6(8) . . ?
C15 C10 C9 118.3(8) . . ?
C10 C11 H11 120.3 . . ?
C10 C11 C12 119.4(9) . . ?
C12 C11 H11 120.3 . . ?
C11 C12 H12 120.2 . . ?
C13 C12 C11 119.6(9) . . ?
C13 C12 H12 120.2 . . ?
C12 C13 H13 119.6 . . ?
C14 C13 C12 120.9(10) . . ?
C14 C13 H13 119.6 . . ?
C13 C14 H14 119.3 . . ?
C13 C14 C15 121.4(9) . . ?
C15 C14 H14 119.3 . . ?
C10 C15 C16 121.8(8) . . ?
C14 C15 C10 117.1(8) . . ?
C14 C15 C16 121.0(8) . . ?
O9 C16 C15 115.0(7) . . ?
O10 C16 O9 126.4(8) . . ?
O10 C16 C15 118.5(7) . . ?
O3 Ni2 O2 82.7(3) . 4_576 ?
O3 Ni2 O8 99.3(3) . . ?
O3 Ni2 O9 162.2(3) . 4_576 ?
O5 Ni2 O2 101.3(2) . 4_576 ?
O5 Ni2 O3 87.6(3) . . ?
O5 Ni2 O6 173.9(2) . . ?
O5 Ni2 O8 95.9(3) . . ?
O5 Ni2 O9 74.6(2) . 4_576 ?
O6 Ni2 O2 74.5(2) . 4_576 ?
O6 Ni2 O3 96.1(2) . . ?
O6 Ni2 O8 88.4(3) . . ?
O6 Ni2 O9 101.7(2) . 4_576 ?
O8 Ni2 O2 162.8(3) . 4_576 ?
O8 Ni2 O9 82.4(3) . 4_576 ?
O9 Ni2 O2 100.9(2) 4_576 4_576 ?
O4 Ni1 O4 180.0 2_656 4_576 ?
O4 Ni1 O9 81.5(3) 4_576 4_576 ?
O4 Ni1 O9 98.5(3) 4_576 2_656 ?
O4 Ni1 O9 98.5(3) 2_656 4_576 ?
O4 Ni1 O9 81.5(3) 2_656 2_656 ?
O5 Ni1 O4 79.4(2) . 2_656 ?
O5 Ni1 O4 100.6(2) . 4_576 ?
O5 Ni1 O4 79.4(2) 3_677 4_576 ?
O5 Ni1 O4 100.6(2) 3_677 2_656 ?
O5 Ni1 O5 180.0(3) . 3_677 ?
O5 Ni1 O9 78.6(2) . 4_576 ?
O5 Ni1 O9 101.4(3) 3_677 4_576 ?
O5 Ni1 O9 101.4(3) . 2_656 ?
O5 Ni1 O9 78.6(2) 3_677 2_656 ?
O9 Ni1 O9 180.0 4_576 2_656 ?
O1 Ni8 O7 94.0(3) 2_646 2_646 ?
O4 Ni8 O1 168.9(3) . 2_646 ?
O4 Ni8 O7 80.1(3) . 2_646 ?
O5 Ni8 O1 92.9(3) 2_646 2_646 ?
O5 Ni8 O4 79.2(2) 2_646 . ?
O5 Ni8 O7 101.9(2) 2_646 2_646 ?
O6 Ni8 O1 86.1(2) . 2_646 ?
O6 Ni8 O4 101.9(2) . . ?
O6 Ni8 O5 178.6(2) . 2_646 ?
O6 Ni8 O7 79.1(2) . 2_646 ?
O6 Ni8 O10 92.8(2) . . ?
O10 Ni8 O1 93.9(3) . 2_646 ?
O10 Ni8 O4 93.5(3) . . ?
O10 Ni8 O5 86.3(2) . 2_646 ?
O10 Ni8 O7 168.3(3) . 2_646 ?
O2 Ni3 O2 180.0 4_576 2_646 ?
O6 Ni3 O2 100.9(2) 3_667 4_576 ?
O6 Ni3 O2 79.1(2) . 4_576 ?
O6 Ni3 O2 79.1(2) 3_667 2_646 ?
O6 Ni3 O2 100.9(2) . 2_646 ?
O6 Ni3 O6 180.0 3_667 . ?
O6 Ni3 O7 79.9(2) 3_667 4_576 ?
O6 Ni3 O7 100.1(2) 3_667 2_646 ?
O6 Ni3 O7 100.1(2) . 4_576 ?
O6 Ni3 O7 79.9(2) . 2_646 ?
O7 Ni3 O2 98.8(3) 4_576 2_646 ?
O7 Ni3 O2 81.2(3) 2_646 2_646 ?
O7 Ni3 O2 81.2(3) 4_576 4_576 ?
O7 Ni3 O2 98.8(3) 2_646 4_576 ?
O7 Ni3 O7 180.00(15) 4_576 2_646 ?

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
Co1 O4 C8 O3 147.8(8) 2_646 . . . ?
Co1 O4 C8 C7 -35.4(12) 2_646 . . . ?
Co1 O9 C16 O10 7.5(13) 2_646 . . . ?
Co1 O9 C16 C15 -171.9(5) 2_646 . . . ?
Co2 O2 C1 O1 -156.4(7) 4_575 . . . ?
Co2 O2 C1 C2 25.7(13) 4_575 . . . ?
Co2 O3 C8 O4 -17.2(16) . . . . ?
Co2 O3 C8 C7 166.0(7) . . . . ?
Co2 O8 C9 O7 -13.9(17) . . . . ?
Co2 O8 C9 C10 164.1(7) . . . . ?
Co2 O9 C16 O10 -155.3(7) 4_575 . . . ?
Co2 O9 C16 C15 25.3(13) 4_575 . . . ?
Co3 O2 C1 O1 5.6(13) 2_656 . . . ?
Co3 O2 C1 C2 -172.3(6) 2_656 . . . ?
Co3 O7 C9 O8 147.7(8) 2_656 . . . ?
Co3 O7 C9 C10 -30.3(12) 2_656 . . . ?
Co4 O1 C1 O2 31.8(13) 2_656 . . . ?
Co4 O1 C1 C2 -150.4(7) 2_656 . . . ?
Co4 O4 C8 O3 -10.9(14) . . . . ?
Co4 O4 C8 C7 165.9(6) . . . . ?
Co4 O7 C9 O8 -16.4(14) 2_656 . . . ?
Co4 O7 C9 C10 165.6(6) 2_656 . . . ?
Co4 O10 C16 O9 28.9(13) . . . . ?
Co4 O10 C16 C15 -151.8(6) . . . . ?
O1 C1 C2 C3 -93.8(11) . . . . ?
O1 C1 C2 C7 90.7(11) . . . . ?
O2 C1 C2 C3 84.2(12) . . . . ?
O2 C1 C2 C7 -91.3(10) . . . . ?
O7 C9 C10 C11 -55.8(12) . . . . ?
O7 C9 C10 C15 119.6(9) . . . . ?
O8 C9 C10 C11 125.9(10) . . . . ?
O8 C9 C10 C15 -58.6(12) . . . . ?
C1 C2 C3 C4 -178.2(10) . . . . ?
C1 C2 C7 C6 176.5(8) . . . . ?
C1 C2 C7 C8 -0.1(13) . . . . ?
C2 C3 C4 C5 3.1(17) . . . . ?
C2 C7 C8 O3 -57.6(12) . . . . ?
C2 C7 C8 O4 125.3(9) . . . . ?
C3 C2 C7 C6 0.9(14) . . . . ?
C3 C2 C7 C8 -175.7(8) . . . . ?
C3 C4 C5 C6 -1.7(18) . . . . ?
C4 C5 C6 C7 -0.1(17) . . . . ?
C5 C6 C7 C2 0.5(15) . . . . ?
C5 C6 C7 C8 177.1(9) . . . . ?
C6 C7 C8 O3 125.8(10) . . . . ?
C6 C7 C8 O4 -51.2(12) . . . . ?
C7 C2 C3 C4 -2.7(15) . . . . ?
C9 C10 C11 C12 177.9(9) . . . . ?
C9 C10 C15 C14 -175.7(8) . . . . ?
C9 C10 C15 C16 1.0(12) . . . . ?
C10 C11 C12 C13 -2.9(16) . . . . ?
C10 C15 C16 O9 -93.3(10) . . . . ?
C10 C15 C16 O10 87.3(11) . . . . ?
C11 C10 C15 C14 -0.3(13) . . . . ?
C11 C10 C15 C16 176.4(8) . . . . ?
C11 C12 C13 C14 0.9(18) . . . . ?
C12 C13 C14 C15 1.4(17) . . . . ?
C13 C14 C15 C10 -1.7(14) . . . . ?
C13 C14 C15 C16 -178.5(10) . . . . ?
C14 C15 C16 O9 83.3(11) . . . . ?
C14 C15 C16 O10 -96.1(10) . . . . ?
C15 C10 C11 C12 2.6(14) . . . . ?
Ni2 O3 C8 O4 -17.2(16) . . . . ?
Ni2 O3 C8 C7 166.0(7) . . . . ?
Ni2 O8 C9 O7 -13.9(17) . . . . ?
Ni2 O8 C9 C10 164.1(7) . . . . ?
Ni8 O4 C8 O3 -10.9(14) . . . . ?
Ni8 O4 C8 C7 165.9(6) . . . . ?
Ni8 O10 C16 O9 28.9(13) . . . . ?
Ni8 O10 C16 C15 -151.8(6) . . . . ?

_olex2_date_sample_data_collection 2018-05-19
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.654
_oxdiff_exptl_absorpt_empirical_full_min 0.465
