# Electronic Supplementary Material (ESI) for Chemical Science.
# 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_nidap-cooh-take13_autored
_database_code_depnum_ccdc_archive 'CCDC 2331973'
loop_
_audit_author_name
_audit_author_address
'Hiroshi Shinokubo'
;Nagoya University
Japan
;
_audit_update_record             
;
2024-02-09 deposited with the CCDC.	2024-07-16 downloaded from the CCDC.
;
_audit_creation_date             2023-12-07
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C16 H9 N3 Ni0.5 O2), 4(C2 H3 N)'
_chemical_formula_sum            'C40 H30 N10 Ni O4'
_chemical_formula_weight         773.45
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   7.6006(2)
_cell_length_b                   22.3585(4)
_cell_length_c                   20.9221(4)
_cell_angle_alpha                90
_cell_angle_beta                 90.948(2)
_cell_angle_gamma                90
_cell_volume                     3554.97(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    10778
_cell_measurement_temperature    93
_cell_measurement_theta_max      30.7480
_cell_measurement_theta_min      2.1190
_shelx_estimated_absorpt_T_max   0.899
_shelx_estimated_absorpt_T_min   0.764
_exptl_absorpt_coefficient_mu    0.605
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.92337
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            purple
_exptl_crystal_colour_lustre     purple
_exptl_crystal_density_diffrn    1.445
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1600
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0540
_diffrn_reflns_av_unetI/netI     0.0704
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.911
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            31951
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.911
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         30.987
_diffrn_reflns_theta_min         2.667
_diffrn_ambient_temperature      93
_diffrn_detector                 CCD
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            'Rigaku Saturn-N'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.911
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -110.00  70.00   0.50    3.00    --  -20.00  45.00   0.00  360
  2  ω   -110.00  70.00   0.50    3.00    --  -20.00  45.00  90.00  360
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku VariMax Saturn'
_diffrn_measurement_method       'omega scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0229901000
_diffrn_orient_matrix_UB_12      -0.0022122000
_diffrn_orient_matrix_UB_13      -0.0329240000
_diffrn_orient_matrix_UB_21      -0.0327900000
_diffrn_orient_matrix_UB_22      0.0297024000
_diffrn_orient_matrix_UB_23      0.0005702000
_diffrn_orient_matrix_UB_31      0.0842819000
_diffrn_orient_matrix_UB_32      0.0109176000
_diffrn_orient_matrix_UB_33      -0.0081242000
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'rotating-anode X-ray tubee'
_diffrn_source_target            Mo
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6975
_reflns_number_total             10301
_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 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.490
_refine_diff_density_min         -0.596
_refine_diff_density_rms         0.089
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     505
_refine_ls_number_reflns         10301
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1202
_refine_ls_R_factor_gt           0.0741
_refine_ls_restrained_S_all      1.073
_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)+(0.0635P)²+4.5776P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1546
_refine_ls_wR_factor_ref         0.1761
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C00D(H00D), C00F(H00F), C00M(H00M), C00N(H00N), C00O(H00O), C00P(H00P),
 C00R(H00R), C00T(H00T), C00U(H00U), C00V(H00V), C00W(H00W), C00Y(H00Y),
 C011(H011), C016(H016), C017(H017), C018(H018)
2.b Idealised Me refined as rotating group:
 C01F(H01D,H01E,H01F), C01H(H01A,H01B,H01C), C01J(H01J,H01K,H01L), C01K(H01G,
 H01H,H01I)
2.c Idealised tetrahedral OH refined as rotating group:
 O003(H003), O004(H004)
;
_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
Ni01 Ni 0.500000 0.000000 0.500000 0.01614(13) Uani 1 2 d S . P . .
Ni02 Ni 0.000000 0.000000 0.500000 0.01665(13) Uani 1 2 d S . P . .
O003 O 0.7531(3) 0.32363(9) 0.80392(10) 0.0225(5) Uani 1 1 d . . . . .
H003 H 0.776846 0.354606 0.823191 0.034 Uiso 1 1 calc R U . . .
O004 O -0.3238(3) 0.29299(9) 0.17000(10) 0.0224(5) Uani 1 1 d . . . . .
H004 H -0.335744 0.313250 0.137549 0.034 Uiso 1 1 calc R U . . .
O005 O -0.2469(3) 0.22223(10) 0.10001(10) 0.0259(5) Uani 1 1 d . . . . .
O006 O 0.8259(3) 0.37808(9) 0.71828(10) 0.0263(5) Uani 1 1 d . . . . .
N007 N -0.0035(3) 0.08402(11) 0.48209(11) 0.0167(5) Uani 1 1 d . . . . .
N008 N 0.4934(3) 0.08496(10) 0.48827(11) 0.0163(5) Uani 1 1 d . . . . .
N009 N 0.1301(3) 0.12184(10) 0.57997(11) 0.0166(5) Uani 1 1 d . . . . .
N00A N 0.3565(3) 0.08983(10) 0.38305(11) 0.0174(5) Uani 1 1 d . . . . .
N00B N 0.1095(3) 0.01400(10) 0.58200(11) 0.0161(5) Uani 1 1 d . . . . .
N00C N 0.3910(3) -0.01244(10) 0.41756(11) 0.0160(5) Uani 1 1 d . . . . .
C00D C 0.4970(4) 0.18773(13) 0.50246(13) 0.0172(6) Uani 1 1 d . . . . .
H00D H 0.512780 0.224837 0.521810 0.021 Uiso 1 1 calc R U . . .
C00E C 0.0611(4) 0.12806(12) 0.52190(13) 0.0169(6) Uani 1 1 d . . . . .
C00F C 0.6476(4) 0.22916(13) 0.72962(13) 0.0185(6) Uani 1 1 d . . . . .
H00F H 0.611669 0.230598 0.771864 0.022 Uiso 1 1 calc R U . . .
C00G C 0.7383(4) 0.27673(13) 0.70403(14) 0.0176(6) Uani 1 1 d . . . . .
C00H C 0.4249(4) 0.11411(12) 0.43587(13) 0.0166(6) Uani 1 1 d . . . . .
C00I C 0.5426(4) 0.13035(12) 0.52980(13) 0.0163(6) Uani 1 1 d . . . . .
C00J C 0.6227(4) 0.12213(13) 0.58933(13) 0.0165(6) Uani 1 1 d . . . . .
C00K C -0.0572(4) 0.11455(13) 0.42754(13) 0.0174(6) Uani 1 1 d . . . . .
C00L C 0.6661(4) 0.17552(12) 0.62908(14) 0.0176(6) Uani 1 1 d . . . . .
C00M C -0.3111(4) 0.21429(13) 0.27060(14) 0.0200(6) Uani 1 1 d . . . . .
H00M H -0.375349 0.249345 0.275505 0.024 Uiso 1 1 calc R U . . .
C00N C 0.2583(4) -0.05237(13) 0.32684(14) 0.0204(6) Uani 1 1 d . . . . .
H00N H 0.210869 -0.080317 0.298516 0.025 Uiso 1 1 calc R U . . .
C00O C -0.2784(4) 0.17744(13) 0.32300(14) 0.0183(6) Uani 1 1 d . . . . .
H00O H -0.322590 0.187861 0.362664 0.022 Uiso 1 1 calc R U . . .
C00P C -0.0195(4) 0.17709(12) 0.43391(14) 0.0183(6) Uani 1 1 d . . . . .
H00P H -0.040134 0.206319 0.403063 0.022 Uiso 1 1 calc R U . . .
C00Q C -0.1808(4) 0.12528(13) 0.31697(13) 0.0169(6) Uani 1 1 d . . . . .
C00R C 0.0507(4) 0.18585(13) 0.49229(14) 0.0180(6) Uani 1 1 d . . . . .
H00R H 0.085734 0.222156 0.510083 0.022 Uiso 1 1 calc R U . . .
C00S C -0.2479(4) 0.19881(13) 0.21104(14) 0.0191(6) Uani 1 1 d . . . . .
C00T C 0.2605(4) 0.00700(13) 0.31872(14) 0.0188(6) Uani 1 1 d . . . . .
H00T H 0.218274 0.028122 0.283376 0.023 Uiso 1 1 calc R U . . .
C00U C 0.2386(4) 0.06298(13) 0.66851(13) 0.0191(6) Uani 1 1 d . . . . .
H00U H 0.278685 0.093921 0.694647 0.023 Uiso 1 1 calc R U . . .
C00V C 0.6100(4) 0.17922(13) 0.69249(14) 0.0198(6) Uani 1 1 d . . . . .
H00V H 0.546584 0.147755 0.709873 0.024 Uiso 1 1 calc R U . . .
C00W C 0.7932(4) 0.27415(13) 0.64113(14) 0.0191(6) Uani 1 1 d . . . . .
H00W H 0.853024 0.306327 0.623575 0.023 Uiso 1 1 calc R U . . .
C00X C 0.3411(4) 0.03160(13) 0.37553(13) 0.0176(6) Uani 1 1 d . . . . .
C00Y C 0.4279(4) 0.17773(12) 0.44421(14) 0.0179(6) Uani 1 1 d . . . . .
H00Y H 0.389460 0.206376 0.414929 0.021 Uiso 1 1 calc R U . . .
C00Z C -0.1341(4) 0.08767(13) 0.37371(14) 0.0184(6) Uani 1 1 d . . . . .
C010 C 0.1540(4) 0.06876(13) 0.60672(13) 0.0179(6) Uani 1 1 d . . . . .
C011 C 0.7589(4) 0.22365(13) 0.60434(13) 0.0181(6) Uani 1 1 d . . . . .
H011 H 0.798477 0.221987 0.562558 0.022 Uiso 1 1 calc R U . . .
C012 C 0.1630(4) -0.02661(12) 0.62866(13) 0.0164(6) Uani 1 1 d . . . . .
C013 C -0.2723(4) 0.23845(13) 0.15434(14) 0.0198(6) Uani 1 1 d . . . . .
C014 C 0.7782(4) 0.33155(13) 0.74221(14) 0.0195(6) Uani 1 1 d . . . . .
C015 C 0.6571(4) 0.06509(13) 0.61257(13) 0.0171(6) Uani 1 1 d . . . . .
C016 C 0.2480(4) 0.00460(13) 0.68088(14) 0.0195(6) Uani 1 1 d . . . . .
H016 H 0.300181 -0.012872 0.716798 0.023 Uiso 1 1 calc R U . . .
C017 C -0.1551(4) 0.14603(13) 0.20420(14) 0.0201(6) Uani 1 1 d . . . . .
H017 H -0.116065 0.134708 0.164082 0.024 Uiso 1 1 calc R U . . .
C018 C -0.1200(4) 0.11007(13) 0.25650(14) 0.0186(6) Uani 1 1 d . . . . .
H018 H -0.055032 0.075207 0.251385 0.022 Uiso 1 1 calc R U . . .
N019 N 1.4816(6) 0.48344(19) 0.32858(19) 0.0589(11) Uani 1 1 d . . . . .
N01A N 1.0093(7) 0.5972(2) 0.67969(19) 0.0716(13) Uani 1 1 d . . . . .
C01B C 1.4919(6) 0.4332(2) 0.3270(2) 0.0456(10) Uani 1 1 d . . . . .
C01C C 1.0222(6) 0.5483(2) 0.66493(19) 0.0462(11) Uani 1 1 d . . . . .
N01D N 1.2286(8) 0.6826(2) 0.5434(3) 0.0803(15) Uani 1 1 d . . . . .
N01E N 1.2420(5) 0.5086(2) 0.5017(2) 0.0686(13) Uani 1 1 d . . . . .
C01F C 1.0392(6) 0.48668(19) 0.6463(2) 0.0489(11) Uani 1 1 d . . . . .
H01D H 1.012227 0.482747 0.601528 0.073 Uiso 1 1 calc R U . . .
H01E H 0.959075 0.462676 0.670357 0.073 Uiso 1 1 calc R U . . .
H01F H 1.157520 0.473488 0.654663 0.073 Uiso 1 1 calc R U . . .
C01G C 1.3245(7) 0.5430(2) 0.4743(2) 0.0579(13) Uani 1 1 d . . . . .
C01H C 1.5051(8) 0.3685(2) 0.3224(3) 0.0687(15) Uani 1 1 d . . . . .
H01A H 1.557816 0.357873 0.282604 0.103 Uiso 1 1 calc R U . . .
H01B H 1.389681 0.351195 0.324414 0.103 Uiso 1 1 calc R U . . .
H01C H 1.576517 0.353583 0.357195 0.103 Uiso 1 1 calc R U . . .
C01I C 1.0892(9) 0.6634(2) 0.5347(2) 0.0620(14) Uani 1 1 d . . . . .
C01J C 1.4256(7) 0.5857(2) 0.4397(3) 0.0643(14) Uani 1 1 d . . . . .
H01J H 1.368667 0.593778 0.399279 0.096 Uiso 1 1 calc R U . . .
H01K H 1.541131 0.569953 0.432593 0.096 Uiso 1 1 calc R U . . .
H01L H 1.434884 0.622115 0.463855 0.096 Uiso 1 1 calc R U . . .
C01K C 0.9131(9) 0.6383(3) 0.5237(3) 0.0843(19) Uani 1 1 d . . . . .
H01G H 0.862496 0.655116 0.485403 0.126 Uiso 1 1 calc R U . . .
H01H H 0.840057 0.647713 0.559331 0.126 Uiso 1 1 calc R U . . .
H01I H 0.921514 0.595682 0.519235 0.126 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
Ni01 N008 1.916(2) . ?
Ni01 N008 1.916(2) 3_656 ?
Ni01 N00C 1.921(2) 3_656 ?
Ni01 N00C 1.921(2) . ?
Ni02 N007 1.916(2) 3_556 ?
Ni02 N007 1.916(2) . ?
Ni02 N00B 1.920(2) . ?
Ni02 N00B 1.920(2) 3_556 ?
O003 H003 0.8200 . ?
O003 C014 1.320(3) . ?
O004 H004 0.8200 . ?
O004 C013 1.323(4) . ?
O005 C013 1.212(4) . ?
O006 C014 1.212(4) . ?
N007 C00E 1.375(4) . ?
N007 C00K 1.385(4) . ?
N008 C00H 1.371(4) . ?
N008 C00I 1.384(4) . ?
N009 C00E 1.323(4) . ?
N009 C010 1.323(4) . ?
N00A C00H 1.329(4) . ?
N00A C00X 1.316(4) . ?
N00B C010 1.369(4) . ?
N00B C012 1.389(4) . ?
N00C C00X 1.369(4) . ?
N00C C015 1.382(4) 3_656 ?
C00D H00D 0.9300 . ?
C00D C00I 1.445(4) . ?
C00D C00Y 1.338(4) . ?
C00E C00R 1.435(4) . ?
C00F H00F 0.9300 . ?
C00F C00G 1.380(4) . ?
C00F C00V 1.388(4) . ?
C00G C00W 1.388(4) . ?
C00G C014 1.491(4) . ?
C00H C00Y 1.433(4) . ?
C00I C00J 1.389(4) . ?
C00J C00L 1.489(4) . ?
C00J C015 1.388(4) . ?
C00K C00P 1.433(4) . ?
C00K C00Z 1.396(4) . ?
C00L C00V 1.403(4) . ?
C00L C011 1.391(4) . ?
C00M H00M 0.9300 . ?
C00M C00O 1.390(4) . ?
C00M C00S 1.387(4) . ?
C00N H00N 0.9300 . ?
C00N C00T 1.338(4) . ?
C00N C015 1.440(4) 3_656 ?
C00O H00O 0.9300 . ?
C00O C00Q 1.389(4) . ?
C00P H00P 0.9300 . ?
C00P C00R 1.339(4) . ?
C00Q C00Z 1.493(4) . ?
C00Q C018 1.396(4) . ?
C00R H00R 0.9300 . ?
C00S C013 1.490(4) . ?
C00S C017 1.383(4) . ?
C00T H00T 0.9300 . ?
C00T C00X 1.438(4) . ?
C00U H00U 0.9300 . ?
C00U C010 1.440(4) . ?
C00U C016 1.332(4) . ?
C00V H00V 0.9300 . ?
C00W H00W 0.9300 . ?
C00W C011 1.389(4) . ?
C00Y H00Y 0.9300 . ?
C00Z C012 1.383(4) 3_556 ?
C011 H011 0.9300 . ?
C012 C016 1.440(4) . ?
C016 H016 0.9300 . ?
C017 H017 0.9300 . ?
C017 C018 1.380(4) . ?
C018 H018 0.9300 . ?
N019 C01B 1.128(5) . ?
N01A C01C 1.140(6) . ?
C01B C01H 1.453(6) . ?
C01C C01F 1.439(6) . ?
N01D C01I 1.156(7) . ?
N01E C01G 1.151(6) . ?
C01F H01D 0.9600 . ?
C01F H01E 0.9600 . ?
C01F H01F 0.9600 . ?
C01G C01J 1.431(7) . ?
C01H H01A 0.9600 . ?
C01H H01B 0.9600 . ?
C01H H01C 0.9600 . ?
C01I C01K 1.465(8) . ?
C01J H01J 0.9600 . ?
C01J H01K 0.9600 . ?
C01J H01L 0.9600 . ?
C01K H01G 0.9600 . ?
C01K H01H 0.9600 . ?
C01K H01I 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
N008 Ni01 N008 180.0 . 3_656 ?
N008 Ni01 N00C 91.06(10) . . ?
N008 Ni01 N00C 88.95(10) 3_656 . ?
N008 Ni01 N00C 88.94(10) . 3_656 ?
N008 Ni01 N00C 91.06(10) 3_656 3_656 ?
N00C Ni01 N00C 180.00(6) . 3_656 ?
N007 Ni02 N007 180.0 . 3_556 ?
N007 Ni02 N00B 88.89(10) . 3_556 ?
N007 Ni02 N00B 91.11(10) 3_556 3_556 ?
N007 Ni02 N00B 88.89(10) 3_556 . ?
N007 Ni02 N00B 91.11(10) . . ?
N00B Ni02 N00B 180.0 . 3_556 ?
C014 O003 H003 109.5 . . ?
C013 O004 H004 109.5 . . ?
C00E N007 Ni02 125.46(19) . . ?
C00E N007 C00K 104.1(2) . . ?
C00K N007 Ni02 130.3(2) . . ?
C00H N008 Ni01 125.64(19) . . ?
C00H N008 C00I 104.4(2) . . ?
C00I N008 Ni01 129.83(19) . . ?
C00E N009 C010 122.2(2) . . ?
C00X N00A C00H 122.4(2) . . ?
C010 N00B Ni02 125.72(19) . . ?
C010 N00B C012 104.6(2) . . ?
C012 N00B Ni02 129.71(19) . . ?
C00X N00C Ni01 125.66(19) . . ?
C00X N00C C015 104.6(2) . 3_656 ?
C015 N00C Ni01 129.77(19) 3_656 . ?
C00I C00D H00D 126.3 . . ?
C00Y C00D H00D 126.3 . . ?
C00Y C00D C00I 107.5(2) . . ?
N007 C00E C00R 111.5(2) . . ?
N009 C00E N007 127.8(3) . . ?
N009 C00E C00R 120.6(3) . . ?
C00G C00F H00F 119.9 . . ?
C00G C00F C00V 120.2(3) . . ?
C00V C00F H00F 119.9 . . ?
C00F C00G C00W 119.7(3) . . ?
C00F C00G C014 121.6(3) . . ?
C00W C00G C014 118.7(3) . . ?
N008 C00H C00Y 111.7(3) . . ?
N00A C00H N008 127.5(3) . . ?
N00A C00H C00Y 120.8(3) . . ?
N008 C00I C00D 110.0(2) . . ?
N008 C00I C00J 125.2(3) . . ?
C00J C00I C00D 124.8(3) . . ?
C00I C00J C00L 119.0(2) . . ?
C015 C00J C00I 120.8(3) . . ?
C015 C00J C00L 120.1(2) . . ?
N007 C00K C00P 110.4(2) . . ?
N007 C00K C00Z 124.5(3) . . ?
C00Z C00K C00P 125.1(3) . . ?
C00V C00L C00J 120.5(3) . . ?
C011 C00L C00J 121.4(3) . . ?
C011 C00L C00V 118.1(3) . . ?
C00O C00M H00M 120.0 . . ?
C00S C00M H00M 120.0 . . ?
C00S C00M C00O 120.0(3) . . ?
C00T C00N H00N 126.2 . . ?
C00T C00N C015 107.6(3) . 3_656 ?
C015 C00N H00N 126.2 3_656 . ?
C00M C00O H00O 119.5 . . ?
C00Q C00O C00M 121.0(3) . . ?
C00Q C00O H00O 119.5 . . ?
C00K C00P H00P 126.2 . . ?
C00R C00P C00K 107.7(3) . . ?
C00R C00P H00P 126.2 . . ?
C00O C00Q C00Z 121.4(3) . . ?
C00O C00Q C018 118.2(3) . . ?
C018 C00Q C00Z 120.4(3) . . ?
C00E C00R H00R 126.9 . . ?
C00P C00R C00E 106.3(3) . . ?
C00P C00R H00R 126.9 . . ?
C00M C00S C013 121.8(3) . . ?
C017 C00S C00M 119.4(3) . . ?
C017 C00S C013 118.8(3) . . ?
C00N C00T H00T 126.9 . . ?
C00N C00T C00X 106.3(3) . . ?
C00X C00T H00T 126.9 . . ?
C010 C00U H00U 126.8 . . ?
C016 C00U H00U 126.8 . . ?
C016 C00U C010 106.5(3) . . ?
C00F C00V C00L 120.9(3) . . ?
C00F C00V H00V 119.5 . . ?
C00L C00V H00V 119.5 . . ?
C00G C00W H00W 119.9 . . ?
C00G C00W C011 120.2(3) . . ?
C011 C00W H00W 119.9 . . ?
N00A C00X N00C 127.7(3) . . ?
N00A C00X C00T 120.9(3) . . ?
N00C C00X C00T 111.4(2) . . ?
C00D C00Y C00H 106.4(3) . . ?
C00D C00Y H00Y 126.8 . . ?
C00H C00Y H00Y 126.8 . . ?
C00K C00Z C00Q 119.3(3) . . ?
C012 C00Z C00K 121.2(3) 3_556 . ?
C012 C00Z C00Q 119.5(3) 3_556 . ?
N009 C010 N00B 127.7(3) . . ?
N009 C010 C00U 121.1(3) . . ?
N00B C010 C00U 111.3(3) . . ?
C00L C011 H011 119.5 . . ?
C00W C011 C00L 121.0(3) . . ?
C00W C011 H011 119.5 . . ?
N00B C012 C016 109.8(2) . . ?
C00Z C012 N00B 125.1(3) 3_556 . ?
C00Z C012 C016 125.0(3) 3_556 . ?
O004 C013 C00S 112.6(3) . . ?
O005 C013 O004 124.1(3) . . ?
O005 C013 C00S 123.3(3) . . ?
O003 C014 C00G 112.5(3) . . ?
O006 C014 O003 124.6(3) . . ?
O006 C014 C00G 122.9(3) . . ?
N00C C015 C00J 125.2(3) 3_656 . ?
N00C C015 C00N 110.1(2) 3_656 3_656 ?
C00J C015 C00N 124.7(3) . 3_656 ?
C00U C016 C012 107.8(3) . . ?
C00U C016 H016 126.1 . . ?
C012 C016 H016 126.1 . . ?
C00S C017 H017 119.8 . . ?
C018 C017 C00S 120.5(3) . . ?
C018 C017 H017 119.8 . . ?
C00Q C018 H018 119.5 . . ?
C017 C018 C00Q 120.9(3) . . ?
C017 C018 H018 119.5 . . ?
N019 C01B C01H 177.8(5) . . ?
N01A C01C C01F 179.8(6) . . ?
C01C C01F H01D 109.5 . . ?
C01C C01F H01E 109.5 . . ?
C01C C01F H01F 109.5 . . ?
H01D C01F H01E 109.5 . . ?
H01D C01F H01F 109.5 . . ?
H01E C01F H01F 109.5 . . ?
N01E C01G C01J 179.3(6) . . ?
C01B C01H H01A 109.5 . . ?
C01B C01H H01B 109.5 . . ?
C01B C01H H01C 109.5 . . ?
H01A C01H H01B 109.5 . . ?
H01A C01H H01C 109.5 . . ?
H01B C01H H01C 109.5 . . ?
N01D C01I C01K 179.4(6) . . ?
C01G C01J H01J 109.5 . . ?
C01G C01J H01K 109.5 . . ?
C01G C01J H01L 109.5 . . ?
H01J C01J H01K 109.5 . . ?
H01J C01J H01L 109.5 . . ?
H01K C01J H01L 109.5 . . ?
C01I C01K H01G 109.5 . . ?
C01I C01K H01H 109.5 . . ?
C01I C01K H01I 109.5 . . ?
H01G C01K H01H 109.5 . . ?
H01G C01K H01I 109.5 . . ?
H01H C01K H01I 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
Ni01 N008 C00H N00A -2.4(4) . . . . ?
Ni01 N008 C00H C00Y 175.4(2) . . . . ?
Ni01 N008 C00I C00D -174.1(2) . . . . ?
Ni01 N008 C00I C00J 5.3(4) . . . . ?
Ni01 N00C C00X N00A -0.4(5) . . . . ?
Ni01 N00C C00X C00T -178.9(2) . . . . ?
Ni02 N007 C00E N009 -2.9(4) . . . . ?
Ni02 N007 C00E C00R 175.5(2) . . . . ?
Ni02 N007 C00K C00P -174.3(2) . . . . ?
Ni02 N007 C00K C00Z 4.6(5) . . . . ?
Ni02 N00B C010 N009 0.5(4) . . . . ?
Ni02 N00B C010 C00U -178.3(2) . . . . ?
Ni02 N00B C012 C00Z -5.1(4) . . . 3_556 ?
Ni02 N00B C012 C016 176.7(2) . . . . ?
N007 C00E C00R C00P -0.4(4) . . . . ?
N007 C00K C00P C00R -2.2(4) . . . . ?
N007 C00K C00Z C00Q -177.9(3) . . . . ?
N007 C00K C00Z C012 0.1(5) . . . 3_556 ?
N008 C00H C00Y C00D -0.7(3) . . . . ?
N008 C00I C00J C00L -179.3(3) . . . . ?
N008 C00I C00J C015 -1.3(5) . . . . ?
N009 C00E C00R C00P 178.2(3) . . . . ?
N00A C00H C00Y C00D 177.4(3) . . . . ?
N00B C012 C016 C00U 3.3(4) . . . . ?
C00D C00I C00J C00L 0.1(4) . . . . ?
C00D C00I C00J C015 178.1(3) . . . . ?
C00E N007 C00K C00P 1.8(3) . . . . ?
C00E N007 C00K C00Z -179.3(3) . . . . ?
C00E N009 C010 N00B -2.3(5) . . . . ?
C00E N009 C010 C00U 176.4(3) . . . . ?
C00F C00G C00W C011 -0.8(4) . . . . ?
C00F C00G C014 O003 13.9(4) . . . . ?
C00F C00G C014 O006 -165.1(3) . . . . ?
C00G C00F C00V C00L 1.4(4) . . . . ?
C00G C00W C011 C00L 1.5(4) . . . . ?
C00H N008 C00I C00D 2.0(3) . . . . ?
C00H N008 C00I C00J -178.6(3) . . . . ?
C00H N00A C00X N00C -0.7(5) . . . . ?
C00H N00A C00X C00T 177.7(3) . . . . ?
C00I N008 C00H N00A -178.8(3) . . . . ?
C00I N008 C00H C00Y -0.9(3) . . . . ?
C00I C00D C00Y C00H 1.8(3) . . . . ?
C00I C00J C00L C00V 127.5(3) . . . . ?
C00I C00J C00L C011 -50.8(4) . . . . ?
C00I C00J C015 N00C -3.8(5) . . . 3_656 ?
C00I C00J C015 C00N 179.1(3) . . . 3_656 ?
C00J C00L C00V C00F -179.1(3) . . . . ?
C00J C00L C011 C00W 177.7(3) . . . . ?
C00K N007 C00E N009 -179.3(3) . . . . ?
C00K N007 C00E C00R -0.9(3) . . . . ?
C00K C00P C00R C00E 1.5(3) . . . . ?
C00L C00J C015 N00C 174.2(3) . . . 3_656 ?
C00L C00J C015 C00N -3.0(5) . . . 3_656 ?
C00M C00O C00Q C00Z 175.6(3) . . . . ?
C00M C00O C00Q C018 -1.6(4) . . . . ?
C00M C00S C013 O004 13.5(4) . . . . ?
C00M C00S C013 O005 -166.7(3) . . . . ?
C00M C00S C017 C018 -2.3(5) . . . . ?
C00N C00T C00X N00A -177.5(3) . . . . ?
C00N C00T C00X N00C 1.2(4) . . . . ?
C00O C00M C00S C013 -176.9(3) . . . . ?
C00O C00M C00S C017 1.1(4) . . . . ?
C00O C00Q C00Z C00K -50.6(4) . . . . ?
C00O C00Q C00Z C012 131.3(3) . . . 3_556 ?
C00O C00Q C018 C017 0.4(4) . . . . ?
C00P C00K C00Z C00Q 0.8(5) . . . . ?
C00P C00K C00Z C012 178.9(3) . . . 3_556 ?
C00S C00M C00O C00Q 0.9(5) . . . . ?
C00S C017 C018 C00Q 1.6(5) . . . . ?
C00V C00F C00G C00W -0.6(4) . . . . ?
C00V C00F C00G C014 178.9(3) . . . . ?
C00V C00L C011 C00W -0.7(4) . . . . ?
C00W C00G C014 O003 -166.6(3) . . . . ?
C00W C00G C014 O006 14.3(4) . . . . ?
C00X N00A C00H N008 2.2(5) . . . . ?
C00X N00A C00H C00Y -175.5(3) . . . . ?
C00Y C00D C00I N008 -2.5(3) . . . . ?
C00Y C00D C00I C00J 178.1(3) . . . . ?
C00Z C00K C00P C00R 178.9(3) . . . . ?
C00Z C00Q C018 C017 -176.8(3) . . . . ?
C00Z C012 C016 C00U -174.8(3) 3_556 . . . ?
C010 N009 C00E N007 3.6(5) . . . . ?
C010 N009 C00E C00R -174.7(3) . . . . ?
C010 N00B C012 C00Z 175.6(3) . . . 3_556 ?
C010 N00B C012 C016 -2.6(3) . . . . ?
C010 C00U C016 C012 -2.5(3) . . . . ?
C011 C00L C00V C00F -0.7(4) . . . . ?
C012 N00B C010 N009 179.8(3) . . . . ?
C012 N00B C010 C00U 1.1(3) . . . . ?
C013 C00S C017 C018 175.8(3) . . . . ?
C014 C00G C00W C011 179.7(3) . . . . ?
C015 N00C C00X N00A 178.8(3) 3_656 . . . ?
C015 N00C C00X C00T 0.3(3) 3_656 . . . ?
C015 C00J C00L C00V -50.6(4) . . . . ?
C015 C00J C00L C011 131.2(3) . . . . ?
C015 C00N C00T C00X -2.0(3) 3_656 . . . ?
C016 C00U C010 N009 -177.9(3) . . . . ?
C016 C00U C010 N00B 1.0(4) . . . . ?
C017 C00S C013 O004 -164.5(3) . . . . ?
C017 C00S C013 O005 15.3(5) . . . . ?
C018 C00Q C00Z C00K 126.5(3) . . . . ?
C018 C00Q C00Z C012 -51.6(4) . . . 3_556 ?

_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.360
_oxdiff_exptl_absorpt_empirical_full_min 0.841
