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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_exp_4716
_database_code_depnum_ccdc_archive 'CCDC 2143110'
loop_
_audit_author_name
_audit_author_address
'Liuyong Chen'
;Sun Yat Sen University
China
;
_audit_update_record             
;
2022-01-19 deposited with the CCDC.	2022-04-21 downloaded from the CCDC.
;
_audit_creation_date             2020-10-22
_audit_creation_method           
;
Olex2 1.3
(compiled 2019.09.11 svn.r3662 for OlexSys, GUI svn.r5938)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H12 N4 Ni4 O21.333'
_chemical_formula_sum            'C32 H12 N4 Ni4 O21.33'
_chemical_formula_weight         1028.63
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O N Co'
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'
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      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3'
_space_group_name_Hall           '-R 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   31.3566(3)
_cell_length_b                   31.3566(3)
_cell_length_c                   38.3643(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     32667.5(8)
_cell_formula_units_Z            18
_cell_measurement_reflns_used    25444
_cell_measurement_temperature    240.00(10)
_cell_measurement_theta_max      72.5790
_cell_measurement_theta_min      3.9810
_shelx_estimated_absorpt_T_max   0.795
_shelx_estimated_absorpt_T_min   0.719
_exptl_absorpt_coefficient_mu    1.604
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.82405
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.61a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    0.941
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             9264
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0370
_diffrn_reflns_av_unetI/netI     0.0309
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.918
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_number            65579
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.918
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         78.002
_diffrn_reflns_theta_min         3.453
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      240.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.6525
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.918
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -112.00 -33.00   1.00   15.00    --  -40.20 -38.00-180.00   79
  2  ω   -116.00   0.00   1.00   15.00    --  -40.20 -19.00  60.00  116
  3  ω   -113.00 -76.00   1.00   15.00    --  -40.20-148.00 -84.00   37
  4  ω      6.00  36.00   1.00   15.00    --   40.20 -99.00 -30.00   30
  5  ω     14.00  77.00   1.00   15.00    --   40.20 -99.00 150.00   63
  6  ω     52.00  80.00   1.00   15.00    --   40.20 -99.00 -30.00   28
  7  ω     36.00  78.00   1.00   15.00    --   40.20-125.00 -30.00   42
  8  ω    100.00 150.00   1.00   40.00    --  103.61  30.00 -30.00   50
  9  ω     30.00 113.00   1.00   40.00    --  103.61-125.00  90.00   83
 10  ω     77.00 103.00   1.00   40.00    --  103.61  61.00-180.00   26
 11  ω    108.00 161.00   1.00   40.00    --  103.61  77.00 120.00   53
 12  ω     83.00 161.00   1.00   40.00    --  103.61  45.00   0.00   78
 13  ω     40.00  77.00   1.00   40.00    --  103.61 -77.00-120.00   37
 14  ω     27.00  65.00   1.00   40.00    --  103.61 -77.00  90.00   38
 15  ω    126.00 166.00   1.00   40.00    --  103.61  61.00  60.00   40
 16  ω    123.00 176.00   1.00   40.00    --  103.61  61.00 150.00   53
 17  ω     82.00 170.00   1.00   40.00    --  103.61  61.00-150.00   88
 18  ω     89.00 114.00   1.00   40.00    --  103.61  61.00 150.00   25
 19  ω     94.00 136.00   1.00   40.00    --  103.61 -77.00  90.00   42
 20  ω     81.00 165.00   1.00   40.00    --  103.61  30.00 -90.00   84
 21  ω     80.00 124.00   1.00   40.00    --  103.61  45.00-150.00   44
 22  ω    106.00 158.00   1.00   40.00    --  103.61  77.00  30.00   52
 23  ω    130.00 174.00   1.00   40.00    --  103.61 125.00 120.00   44
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0331000000
_diffrn_orient_matrix_UB_12      0.0187313000
_diffrn_orient_matrix_UB_13      -0.0152409000
_diffrn_orient_matrix_UB_21      -0.0439492333
_diffrn_orient_matrix_UB_22      -0.0391841667
_diffrn_orient_matrix_UB_23      0.0210987333
_diffrn_orient_matrix_UB_31      0.0138588000
_diffrn_orient_matrix_UB_32      0.0364815000
_diffrn_orient_matrix_UB_33      0.0305600000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12397
_reflns_number_total             14271
_reflns_odcompleteness_completeness 99.46
_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.
 
 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 1.171.40.61a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.61a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.61a (Rigaku OD, 2019)'
_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 n/a (Sheldrick, 2015)'
_refine_diff_density_max         1.879
_refine_diff_density_min         -0.592
_refine_diff_density_rms         0.168
_refine_ls_extinction_coef       0.000085(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     554
_refine_ls_number_reflns         14271
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0740
_refine_ls_R_factor_gt           0.0679
_refine_ls_restrained_S_all      1.031
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1288P)²+196.3417P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2007
_refine_ls_wR_factor_ref         0.2068
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C36(H36), C18(H18), C44(H44), C10(H10), C46(H46), C20(H20), C12(H12),
 C34(H34), C42(H42), C38(H38), C8(H8), C16(H16)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.53840(2) 0.52636(2) 0.71260(2) 0.01577(15) Uani 1 1 d . . . . .
Ni4 Ni 0.33236(2) 0.60242(2) 0.39906(2) 0.01663(15) Uani 1 1 d . . . . .
Ni3 Ni 0.42975(2) 0.44478(2) 0.75359(2) 0.01665(15) Uani 1 1 d . . . . .
Ni2 Ni 0.51801(2) 0.54845(2) 0.79756(2) 0.01858(16) Uani 1 1 d . . . . .
O5 O 0.333333 0.666667 0.39574(13) 0.0269(9) Uani 1 3 d S T P . .
O63 O 0.49449(9) 0.50744(9) 0.75437(7) 0.0312(6) Uani 1 1 d . . . . .
O23 O 0.76499(9) 0.38804(10) 0.63734(7) 0.0297(6) Uani 1 1 d . . . . .
O26 O 0.92770(9) 0.47034(10) 0.70361(7) 0.0318(6) Uani 1 1 d . . . . .
O49 O 0.58178(9) 0.72924(9) 0.55827(8) 0.0336(6) Uani 1 1 d . . . . .
O58 O 0.40949(9) 0.45550(10) 0.70415(7) 0.0315(6) Uani 1 1 d . . . . .
O48 O 0.57595(9) 0.78327(9) 0.52301(7) 0.0308(6) Uani 1 1 d . . . . .
O55 O 0.26546(9) 0.37663(10) 0.61920(7) 0.0324(6) Uani 1 1 d . . . . .
O22 O 0.72013(10) 0.42548(10) 0.64016(7) 0.0323(6) Uani 1 1 d . . . . .
O32 O 0.75454(9) 0.65127(11) 0.86435(7) 0.0333(6) Uani 1 1 d . . . . .
O29 O 0.59133(9) 0.56560(10) 0.79533(7) 0.0321(6) Uani 1 1 d . . . . .
O54 O 0.27707(9) 0.40951(10) 0.56562(7) 0.0343(6) Uani 1 1 d . . . . .
O31 O 0.81957(9) 0.65143(11) 0.83985(8) 0.0355(7) Uani 1 1 d . . . . .
O52 O 0.43051(9) 0.70838(9) 0.43645(7) 0.0320(6) Uani 1 1 d . . . . .
O28 O 0.59931(9) 0.54188(12) 0.74193(8) 0.0382(7) Uani 1 1 d . . . . .
O51 O 0.38294(11) 0.62675(10) 0.43866(8) 0.0379(7) Uani 1 1 d . . . . .
O57 O 0.48084(10) 0.51179(11) 0.68028(7) 0.0377(7) Uani 1 1 d . . . . .
O25 O 0.94519(9) 0.53855(10) 0.73314(9) 0.0381(7) Uani 1 1 d . . . . .
N39 N 0.43982(14) 0.56976(13) 0.57427(11) 0.0494(11) Uani 1 1 d . . . . .
O59 O 0.54217(13) 0.59246(14) 0.84295(9) 0.0568(9) Uani 1 1 d . . . . .
C21 C 0.75591(12) 0.41979(13) 0.64845(9) 0.0219(7) Uani 1 1 d . . . . .
O60 O 0.58475(14) 0.54793(15) 0.66765(10) 0.0637(11) Uani 1 1 d . . . . .
C36 C 0.36222(13) 0.44621(13) 0.63809(10) 0.0274(8) Uani 1 1 d . . . . .
H36 H 0.344791 0.419971 0.653257 0.033 Uiso 1 1 calc R U . . .
C19 C 0.79030(13) 0.45544(14) 0.67560(10) 0.0272(8) Uani 1 1 d . . . . .
N40 N 0.42026(14) 0.57101(13) 0.54694(11) 0.0507(12) Uani 1 1 d . . . . .
C56 C 0.43544(12) 0.48317(12) 0.67995(9) 0.0227(7) Uani 1 1 d . . . . .
C47 C 0.56160(12) 0.74115(12) 0.53506(9) 0.0224(7) Uani 1 1 d . . . . .
O61 O 0.33185(14) 0.53472(12) 0.39969(12) 0.0584(10) Uani 1 1 d . . . . .
C18 C 0.83642(13) 0.46057(14) 0.68238(10) 0.0289(8) Uani 1 1 d . . . . .
H18 H 0.846353 0.441314 0.670290 0.035 Uiso 1 1 calc R U . . .
C43 C 0.44482(13) 0.66454(14) 0.48055(10) 0.0287(8) Uani 1 1 d . . . . .
O62 O 0.36038(13) 0.37916(13) 0.75293(10) 0.0584(10) Uani 1 1 d . . . . .
C44 C 0.48913(13) 0.70414(13) 0.49217(10) 0.0287(8) Uani 1 1 d . . . . .
H44 H 0.502927 0.734031 0.480367 0.034 Uiso 1 1 calc R U . . .
C37 C 0.40962(14) 0.48362(14) 0.64697(10) 0.0300(8) Uani 1 1 d . . . . .
C27 C 0.61444(12) 0.55893(13) 0.77110(10) 0.0248(7) Uani 1 1 d . . . . .
C11 C 0.74313(13) 0.60915(15) 0.81101(11) 0.0303(8) Uani 1 1 d . . . . .
C9 C 0.66666(13) 0.57072(15) 0.77853(10) 0.0299(8) Uani 1 1 d . . . . .
C10 C 0.69478(14) 0.59896(15) 0.80665(11) 0.0302(8) Uani 1 1 d . . . . .
H10 H 0.681177 0.611086 0.822635 0.036 Uiso 1 1 calc R U . . .
C24 C 0.91832(13) 0.50135(14) 0.71556(10) 0.0273(8) Uani 1 1 d . . . . .
N14 N 0.79134(14) 0.54210(17) 0.74264(11) 0.0517(12) Uani 1 1 d . . . . .
C45 C 0.51296(13) 0.69927(13) 0.52138(10) 0.0274(8) Uani 1 1 d . . . . .
N41 N 0.75025(14) 0.53599(18) 0.73669(11) 0.0531(12) Uani 1 1 d . . . . .
C35 C 0.34106(13) 0.44806(13) 0.60673(10) 0.0287(8) Uani 1 1 d . . . . .
C53 C 0.29008(12) 0.40777(12) 0.59591(10) 0.0234(7) Uani 1 1 d . . . . .
C30 C 0.77554(13) 0.64014(13) 0.84101(9) 0.0244(7) Uani 1 1 d . . . . .
C50 C 0.41743(12) 0.66704(13) 0.44902(9) 0.0253(7) Uani 1 1 d . . . . .
C46 C 0.49240(15) 0.65563(14) 0.53958(11) 0.0367(10) Uani 1 1 d . . . . .
H46 H 0.508136 0.652303 0.559073 0.044 Uiso 1 1 calc R U . . .
C17 C 0.86774(13) 0.49438(14) 0.70716(10) 0.0281(8) Uani 1 1 d . . . . .
C20 C 0.77527(14) 0.48264(17) 0.69456(11) 0.0368(10) Uani 1 1 d . . . . .
H20 H 0.744788 0.479717 0.689986 0.044 Uiso 1 1 calc R U . . .
C41 C 0.44700(15) 0.61599(15) 0.52816(11) 0.0391(10) Uani 1 1 d . . . . .
C12 C 0.76381(14) 0.59077(18) 0.78778(12) 0.0407(11) Uani 1 1 d . . . . .
H12 H 0.796431 0.598534 0.790171 0.049 Uiso 1 1 calc R U . . .
C34 C 0.36628(15) 0.48727(14) 0.58431(11) 0.0375(10) Uani 1 1 d . . . . .
H34 H 0.352315 0.488046 0.563101 0.045 Uiso 1 1 calc R U . . .
C42 C 0.42453(15) 0.62040(14) 0.49887(11) 0.0394(10) Uani 1 1 d . . . . .
H42 H 0.395333 0.593524 0.491130 0.047 Uiso 1 1 calc R U . . .
C38 C 0.43427(15) 0.52356(15) 0.62481(11) 0.0379(10) Uani 1 1 d . . . . .
H38 H 0.465369 0.549069 0.630872 0.045 Uiso 1 1 calc R U . . .
C8 C 0.68714(15) 0.55207(18) 0.75545(12) 0.0419(11) Uani 1 1 d . . . . .
H8 H 0.669010 0.533859 0.736290 0.050 Uiso 1 1 calc R U . . .
C15 C 0.80523(15) 0.51471(17) 0.72069(12) 0.0408(11) Uani 1 1 d . . . . .
C33 C 0.41294(15) 0.52588(15) 0.59354(12) 0.0409(11) Uani 1 1 d . . . . .
C7 C 0.73463(16) 0.56028(19) 0.76063(13) 0.0452(12) Uani 1 1 d . . . . .
C16 C 0.85159(14) 0.52081(16) 0.72627(12) 0.0370(10) Uani 1 1 d . . . . .
H16 H 0.872052 0.542976 0.743084 0.044 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 O63 2.000(2) . ?
Ni1 O26 2.070(2) 2_655 ?
Ni1 O55 2.057(2) 15_556 ?
Ni1 O28 2.055(3) . ?
Ni1 O57 2.044(3) . ?
Ni1 O60 2.135(4) . ?
Ni4 O5 2.0036(6) . ?
Ni4 O23 2.070(2) 11_566 ?
Ni4 O22 2.073(2) 10_666 ?
Ni4 O52 2.069(2) 3_565 ?
Ni4 O51 2.048(3) . ?
Ni4 O61 2.115(3) . ?
Ni3 O63 1.998(3) . ?
Ni3 O49 2.068(2) 14_456 ?
Ni3 O58 2.080(3) . ?
Ni3 O32 2.061(3) 18_546 ?
Ni3 O25 2.055(2) 2_655 ?
Ni3 O62 2.119(3) . ?
Ni2 O63 1.999(3) . ?
Ni2 O48 2.082(2) 14_456 ?
Ni2 O29 2.085(2) . ?
Ni2 O54 2.087(3) 15_556 ?
Ni2 O31 2.079(3) 18_546 ?
Ni2 O59 2.113(3) . ?
O23 C21 1.240(4) . ?
O26 C24 1.236(5) . ?
O49 C47 1.253(4) . ?
O58 C56 1.253(4) . ?
O48 C47 1.251(4) . ?
O55 C53 1.262(4) . ?
O22 C21 1.262(4) . ?
O32 C30 1.260(4) . ?
O29 C27 1.259(5) . ?
O54 C53 1.242(5) . ?
O31 C30 1.243(4) . ?
O52 C50 1.245(4) . ?
O28 C27 1.228(5) . ?
O51 C50 1.248(4) . ?
O57 C56 1.247(4) . ?
O25 C24 1.242(5) . ?
N39 N40 1.225(5) . ?
N39 C33 1.411(5) . ?
C21 C19 1.514(5) . ?
C36 H36 0.9300 . ?
C36 C37 1.399(5) . ?
C36 C35 1.389(5) . ?
C19 C18 1.397(5) . ?
C19 C20 1.372(5) . ?
N40 C41 1.424(5) . ?
C56 C37 1.506(5) . ?
C47 C45 1.524(4) . ?
C18 H18 0.9300 . ?
C18 C17 1.397(5) . ?
C43 C44 1.395(5) . ?
C43 C50 1.508(5) . ?
C43 C42 1.391(5) . ?
C44 H44 0.9300 . ?
C44 C45 1.397(5) . ?
C37 C38 1.386(5) . ?
C27 C9 1.515(5) . ?
C11 C10 1.394(5) . ?
C11 C30 1.521(5) . ?
C11 C12 1.386(5) . ?
C9 C10 1.395(5) . ?
C9 C8 1.383(5) . ?
C10 H10 0.9300 . ?
C24 C17 1.524(5) . ?
N14 N41 1.226(5) . ?
N14 C15 1.418(5) . ?
C45 C46 1.376(5) . ?
N41 C7 1.427(5) . ?
C35 C53 1.518(4) . ?
C35 C34 1.380(5) . ?
C46 H46 0.9300 . ?
C46 C41 1.412(5) . ?
C17 C16 1.379(5) . ?
C20 H20 0.9300 . ?
C20 C15 1.398(5) . ?
C41 C42 1.369(5) . ?
C12 H12 0.9300 . ?
C12 C7 1.400(5) . ?
C34 H34 0.9300 . ?
C34 C33 1.400(5) . ?
C42 H42 0.9300 . ?
C38 H38 0.9300 . ?
C38 C33 1.393(5) . ?
C8 H8 0.9300 . ?
C8 C7 1.393(5) . ?
C15 C16 1.385(5) . ?
C16 H16 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O63 Ni1 O26 96.41(11) . 2_655 ?
O63 Ni1 O55 93.74(11) . 15_556 ?
O63 Ni1 O28 92.97(12) . . ?
O63 Ni1 O57 91.13(12) . . ?
O63 Ni1 O60 178.53(16) . . ?
O26 Ni1 O60 84.83(14) 2_655 . ?
O55 Ni1 O26 169.84(11) 15_556 2_655 ?
O55 Ni1 O60 85.02(14) 15_556 . ?
O28 Ni1 O26 87.73(12) . 2_655 ?
O28 Ni1 O55 91.40(13) . 15_556 ?
O28 Ni1 O60 87.85(15) . . ?
O57 Ni1 O26 91.42(13) . 2_655 ?
O57 Ni1 O55 88.72(13) . 15_556 ?
O57 Ni1 O28 175.88(12) . . ?
O57 Ni1 O60 88.06(15) . . ?
O5 Ni4 O23 93.24(12) . 11_566 ?
O5 Ni4 O22 89.31(13) . 10_666 ?
O5 Ni4 O52 98.02(12) . 3_565 ?
O5 Ni4 O51 93.03(13) . . ?
O5 Ni4 O61 176.99(19) . . ?
O23 Ni4 O22 90.57(12) 11_566 10_666 ?
O23 Ni4 O61 84.45(13) 11_566 . ?
O22 Ni4 O61 88.78(14) 10_666 . ?
O52 Ni4 O23 168.70(10) 3_565 11_566 ?
O52 Ni4 O22 90.53(12) 3_565 10_666 ?
O52 Ni4 O61 84.33(13) 3_565 . ?
O51 Ni4 O23 90.51(13) . 11_566 ?
O51 Ni4 O22 177.36(11) . 10_666 ?
O51 Ni4 O52 87.94(13) . 3_565 ?
O51 Ni4 O61 88.93(14) . . ?
O63 Ni3 O49 90.20(11) . 14_456 ?
O63 Ni3 O58 95.56(11) . . ?
O63 Ni3 O32 95.87(11) . 18_546 ?
O63 Ni3 O25 91.64(12) . 2_655 ?
O63 Ni3 O62 178.85(15) . . ?
O49 Ni3 O58 89.63(12) 14_456 . ?
O49 Ni3 O62 88.69(14) 14_456 . ?
O58 Ni3 O62 84.14(13) . . ?
O32 Ni3 O49 90.50(12) 18_546 14_456 ?
O32 Ni3 O58 168.57(11) 18_546 . ?
O32 Ni3 O62 84.44(13) 18_546 . ?
O25 Ni3 O49 177.88(12) 2_655 14_456 ?
O25 Ni3 O58 91.23(13) 2_655 . ?
O25 Ni3 O32 88.28(13) 2_655 18_546 ?
O25 Ni3 O62 89.47(14) 2_655 . ?
O63 Ni2 O48 95.31(11) . 14_456 ?
O63 Ni2 O29 97.85(11) . . ?
O63 Ni2 O54 89.08(12) . 15_556 ?
O63 Ni2 O31 90.29(12) . 18_546 ?
O63 Ni2 O59 178.95(15) . . ?
O48 Ni2 O29 166.83(11) 14_456 . ?
O48 Ni2 O54 89.81(12) 14_456 15_556 ?
O48 Ni2 O59 83.95(13) 14_456 . ?
O29 Ni2 O54 90.76(12) . 15_556 ?
O29 Ni2 O59 82.90(13) . . ?
O54 Ni2 O59 90.18(14) 15_556 . ?
O31 Ni2 O48 90.16(12) 18_546 14_456 ?
O31 Ni2 O29 89.42(12) 18_546 . ?
O31 Ni2 O54 179.36(13) 18_546 15_556 ?
O31 Ni2 O59 90.45(14) 18_546 . ?
Ni4 O5 Ni4 119.60(3) 3_565 . ?
Ni4 O5 Ni4 119.60(3) 3_565 2_665 ?
Ni4 O5 Ni4 119.60(3) 2_665 . ?
Ni3 O63 Ni1 119.34(12) . . ?
Ni3 O63 Ni2 120.77(12) . . ?
Ni2 O63 Ni1 119.71(12) . . ?
C21 O23 Ni4 132.1(2) . 12_656 ?
C24 O26 Ni1 129.4(2) . 3_665 ?
C47 O49 Ni3 133.9(2) . 15_556 ?
C56 O58 Ni3 130.0(2) . . ?
C47 O48 Ni2 131.2(2) . 15_556 ?
C53 O55 Ni1 131.5(2) . 14_456 ?
C21 O22 Ni4 134.2(2) . 10_666 ?
C30 O32 Ni3 131.0(2) . 17_556 ?
C27 O29 Ni2 129.8(2) . . ?
C53 O54 Ni2 134.2(2) . 14_456 ?
C30 O31 Ni2 134.7(2) . 17_556 ?
C50 O52 Ni4 130.6(2) . 2_665 ?
C27 O28 Ni1 135.5(2) . . ?
C50 O51 Ni4 137.0(3) . . ?
C56 O57 Ni1 136.9(2) . . ?
C24 O25 Ni3 136.1(2) . 3_665 ?
N40 N39 C33 114.5(3) . . ?
O23 C21 O22 127.2(3) . . ?
O23 C21 C19 117.7(3) . . ?
O22 C21 C19 115.1(3) . . ?
C37 C36 H36 119.8 . . ?
C35 C36 H36 119.8 . . ?
C35 C36 C37 120.4(3) . . ?
C18 C19 C21 121.8(3) . . ?
C20 C19 C21 119.0(3) . . ?
C20 C19 C18 119.2(3) . . ?
N39 N40 C41 114.1(3) . . ?
O58 C56 C37 117.6(3) . . ?
O57 C56 O58 127.1(3) . . ?
O57 C56 C37 115.3(3) . . ?
O49 C47 C45 115.1(3) . . ?
O48 C47 O49 127.5(3) . . ?
O48 C47 C45 117.3(3) . . ?
C19 C18 H18 119.7 . . ?
C17 C18 C19 120.6(3) . . ?
C17 C18 H18 119.7 . . ?
C44 C43 C50 123.3(3) . . ?
C42 C43 C44 118.8(3) . . ?
C42 C43 C50 117.9(3) . . ?
C43 C44 H44 119.7 . . ?
C43 C44 C45 120.5(3) . . ?
C45 C44 H44 119.7 . . ?
C36 C37 C56 123.2(3) . . ?
C38 C37 C36 119.1(3) . . ?
C38 C37 C56 117.7(3) . . ?
O29 C27 C9 117.5(3) . . ?
O28 C27 O29 128.0(3) . . ?
O28 C27 C9 114.4(3) . . ?
C10 C11 C30 122.7(3) . . ?
C12 C11 C10 120.6(3) . . ?
C12 C11 C30 116.8(3) . . ?
C10 C9 C27 124.3(3) . . ?
C8 C9 C27 116.7(3) . . ?
C8 C9 C10 118.9(3) . . ?
C11 C10 C9 120.5(3) . . ?
C11 C10 H10 119.7 . . ?
C9 C10 H10 119.7 . . ?
O26 C24 O25 128.6(3) . . ?
O26 C24 C17 116.6(3) . . ?
O25 C24 C17 114.7(3) . . ?
N41 N14 C15 114.3(3) . . ?
C44 C45 C47 122.8(3) . . ?
C46 C45 C47 116.8(3) . . ?
C46 C45 C44 120.4(3) . . ?
N14 N41 C7 114.3(3) . . ?
C36 C35 C53 121.9(3) . . ?
C34 C35 C36 120.3(3) . . ?
C34 C35 C53 117.8(3) . . ?
O55 C53 C35 115.6(3) . . ?
O54 C53 O55 127.5(3) . . ?
O54 C53 C35 116.8(3) . . ?
O32 C30 C11 116.1(3) . . ?
O31 C30 O32 127.4(3) . . ?
O31 C30 C11 116.5(3) . . ?
O52 C50 O51 126.8(3) . . ?
O52 C50 C43 117.7(3) . . ?
O51 C50 C43 115.5(3) . . ?
C45 C46 H46 120.6 . . ?
C45 C46 C41 118.9(3) . . ?
C41 C46 H46 120.6 . . ?
C18 C17 C24 122.6(3) . . ?
C16 C17 C18 119.2(3) . . ?
C16 C17 C24 118.0(3) . . ?
C19 C20 H20 119.6 . . ?
C19 C20 C15 120.8(3) . . ?
C15 C20 H20 119.6 . . ?
C46 C41 N40 123.4(3) . . ?
C42 C41 N40 115.9(3) . . ?
C42 C41 C46 120.6(4) . . ?
C11 C12 H12 120.6 . . ?
C11 C12 C7 118.7(3) . . ?
C7 C12 H12 120.6 . . ?
C35 C34 H34 120.1 . . ?
C35 C34 C33 119.9(3) . . ?
C33 C34 H34 120.1 . . ?
C43 C42 H42 119.6 . . ?
C41 C42 C43 120.8(3) . . ?
C41 C42 H42 119.6 . . ?
C37 C38 H38 119.7 . . ?
C37 C38 C33 120.7(3) . . ?
C33 C38 H38 119.7 . . ?
C9 C8 H8 119.7 . . ?
C9 C8 C7 120.7(4) . . ?
C7 C8 H8 119.7 . . ?
C20 C15 N14 124.2(3) . . ?
C16 C15 N14 116.3(3) . . ?
C16 C15 C20 119.5(3) . . ?
C34 C33 N39 124.5(3) . . ?
C38 C33 N39 115.7(3) . . ?
C38 C33 C34 119.6(4) . . ?
C12 C7 N41 124.2(3) . . ?
C8 C7 N41 115.5(3) . . ?
C8 C7 C12 120.4(4) . . ?
C17 C16 C15 120.7(3) . . ?
C17 C16 H16 119.7 . . ?
C15 C16 H16 119.7 . . ?

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
Ni1 O26 C24 O25 8.7(7) 3_665 . . . ?
Ni1 O26 C24 C17 -173.0(3) 3_665 . . . ?
Ni1 O55 C53 O54 -7.9(6) 14_456 . . . ?
Ni1 O55 C53 C35 170.9(3) 14_456 . . . ?
Ni1 O28 C27 O29 12.5(7) . . . . ?
Ni1 O28 C27 C9 -170.6(3) . . . . ?
Ni1 O57 C56 O58 8.3(7) . . . . ?
Ni1 O57 C56 C37 -173.6(3) . . . . ?
Ni4 O23 C21 O22 1.7(6) 12_656 . . . ?
Ni4 O23 C21 C19 -179.8(3) 12_656 . . . ?
Ni4 O22 C21 O23 -12.4(6) 10_666 . . . ?
Ni4 O22 C21 C19 169.0(3) 10_666 . . . ?
Ni4 O52 C50 O51 9.1(6) 2_665 . . . ?
Ni4 O52 C50 C43 -169.4(3) 2_665 . . . ?
Ni4 O51 C50 O52 2.3(7) . . . . ?
Ni4 O51 C50 C43 -179.1(3) . . . . ?
Ni3 O49 C47 O48 -17.2(6) 15_556 . . . ?
Ni3 O49 C47 C45 165.4(3) 15_556 . . . ?
Ni3 O58 C56 O57 -0.7(6) . . . . ?
Ni3 O58 C56 C37 -178.8(3) . . . . ?
Ni3 O32 C30 O31 -11.1(6) 17_556 . . . ?
Ni3 O32 C30 C11 168.5(3) 17_556 . . . ?
Ni3 O25 C24 O26 -1.9(7) 3_665 . . . ?
Ni3 O25 C24 C17 179.7(3) 3_665 . . . ?
Ni2 O48 C47 O49 -1.9(6) 15_556 . . . ?
Ni2 O48 C47 C45 175.3(3) 15_556 . . . ?
Ni2 O29 C27 O28 2.8(6) . . . . ?
Ni2 O29 C27 C9 -174.0(3) . . . . ?
Ni2 O54 C53 O55 -5.4(7) 14_456 . . . ?
Ni2 O54 C53 C35 175.8(3) 14_456 . . . ?
Ni2 O31 C30 O32 -7.5(7) 17_556 . . . ?
Ni2 O31 C30 C11 172.9(3) 17_556 . . . ?
O23 C21 C19 C18 14.5(6) . . . . ?
O23 C21 C19 C20 -164.1(4) . . . . ?
O26 C24 C17 C18 -11.2(6) . . . . ?
O26 C24 C17 C16 165.2(4) . . . . ?
O49 C47 C45 C44 -170.3(4) . . . . ?
O49 C47 C45 C46 10.7(5) . . . . ?
O58 C56 C37 C36 -18.6(6) . . . . ?
O58 C56 C37 C38 160.7(4) . . . . ?
O48 C47 C45 C44 12.0(6) . . . . ?
O48 C47 C45 C46 -166.9(4) . . . . ?
O22 C21 C19 C18 -166.8(4) . . . . ?
O22 C21 C19 C20 14.6(5) . . . . ?
O29 C27 C9 C10 -16.0(6) . . . . ?
O29 C27 C9 C8 164.3(4) . . . . ?
O28 C27 C9 C10 166.7(4) . . . . ?
O28 C27 C9 C8 -12.9(6) . . . . ?
O57 C56 C37 C36 163.1(4) . . . . ?
O57 C56 C37 C38 -17.7(6) . . . . ?
O25 C24 C17 C18 167.3(4) . . . . ?
O25 C24 C17 C16 -16.3(6) . . . . ?
N39 N40 C41 C46 0.8(8) . . . . ?
N39 N40 C41 C42 -175.0(5) . . . . ?
C21 C19 C18 C17 178.9(4) . . . . ?
C21 C19 C20 C15 177.8(4) . . . . ?
C36 C37 C38 C33 -2.0(7) . . . . ?
C36 C35 C53 O55 10.2(6) . . . . ?
C36 C35 C53 O54 -170.9(4) . . . . ?
C36 C35 C34 C33 -1.4(7) . . . . ?
C19 C18 C17 C24 179.9(4) . . . . ?
C19 C18 C17 C16 3.5(6) . . . . ?
C19 C20 C15 N14 -176.5(5) . . . . ?
C19 C20 C15 C16 3.2(8) . . . . ?
N40 N39 C33 C34 -3.8(8) . . . . ?
N40 N39 C33 C38 -179.8(5) . . . . ?
N40 C41 C42 C43 173.3(5) . . . . ?
C56 C37 C38 C33 178.7(4) . . . . ?
C47 C45 C46 C41 179.1(4) . . . . ?
C18 C19 C20 C15 -0.8(7) . . . . ?
C18 C17 C16 C15 -1.1(7) . . . . ?
C43 C44 C45 C47 179.5(4) . . . . ?
C43 C44 C45 C46 -1.5(7) . . . . ?
C44 C43 C50 O52 -12.5(6) . . . . ?
C44 C43 C50 O51 168.8(4) . . . . ?
C44 C43 C42 C41 1.2(7) . . . . ?
C44 C45 C46 C41 0.2(7) . . . . ?
C37 C36 C35 C53 179.0(4) . . . . ?
C37 C36 C35 C34 -1.1(7) . . . . ?
C37 C38 C33 N39 175.7(5) . . . . ?
C37 C38 C33 C34 -0.5(8) . . . . ?
C27 C9 C10 C11 -178.3(4) . . . . ?
C27 C9 C8 C7 -178.8(5) . . . . ?
C11 C12 C7 N41 -174.9(5) . . . . ?
C11 C12 C7 C8 5.3(8) . . . . ?
C9 C8 C7 N41 175.3(5) . . . . ?
C9 C8 C7 C12 -5.0(9) . . . . ?
C10 C11 C30 O32 8.5(6) . . . . ?
C10 C11 C30 O31 -171.8(4) . . . . ?
C10 C11 C12 C7 -2.4(7) . . . . ?
C10 C9 C8 C7 1.5(8) . . . . ?
C24 C17 C16 C15 -177.7(4) . . . . ?
N14 N41 C7 C12 3.1(9) . . . . ?
N14 N41 C7 C8 -177.1(5) . . . . ?
N14 C15 C16 C17 177.5(5) . . . . ?
C45 C46 C41 N40 -173.7(5) . . . . ?
C45 C46 C41 C42 1.9(8) . . . . ?
N41 N14 C15 C20 -0.8(8) . . . . ?
N41 N14 C15 C16 179.4(5) . . . . ?
C35 C36 C37 C56 -178.0(4) . . . . ?
C35 C36 C37 C38 2.8(7) . . . . ?
C35 C34 C33 N39 -173.6(5) . . . . ?
C35 C34 C33 C38 2.2(8) . . . . ?
C53 C35 C34 C33 178.5(4) . . . . ?
C30 C11 C10 C9 179.4(4) . . . . ?
C30 C11 C12 C7 177.3(4) . . . . ?
C50 C43 C44 C45 -179.3(4) . . . . ?
C50 C43 C42 C41 -178.6(4) . . . . ?
C46 C41 C42 C43 -2.7(8) . . . . ?
C20 C19 C18 C17 -2.6(6) . . . . ?
C20 C15 C16 C17 -2.2(8) . . . . ?
C12 C11 C10 C9 -1.0(7) . . . . ?
C12 C11 C30 O32 -171.2(4) . . . . ?
C12 C11 C30 O31 8.5(6) . . . . ?
C34 C35 C53 O55 -169.8(4) . . . . ?
C34 C35 C53 O54 9.2(6) . . . . ?
C42 C43 C44 C45 0.8(7) . . . . ?
C42 C43 C50 O52 167.3(4) . . . . ?
C42 C43 C50 O51 -11.4(6) . . . . ?
C8 C9 C10 C11 1.4(7) . . . . ?
C15 N14 N41 C7 175.0(5) . . . . ?
C33 N39 N40 C41 178.3(5) . . . . ?

_smtbx_masks_special_details     ?
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 -0.825 -0.993 -0.410 19854.9 5413.6 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_date_sample_data_collection 2020-10-17
_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 2.365
_oxdiff_exptl_absorpt_empirical_full_min 0.785
