# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry A.
# 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_Ni3-MOF
_database_code_depnum_ccdc_archive 'CCDC 2061108'
loop_
_audit_author_name
_audit_author_address
'Jin Huang'
;Guangxi Normal University
China
;
_audit_update_record             
;
2021-02-04 deposited with the CCDC.	2021-04-30 downloaded from the CCDC.
;
_audit_creation_date             2020-10-16
_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            GXNU-3
_chemical_name_systematic        Ni3-MOF
_chemical_formula_moiety         'C42 H30 N12 Ni3 O14'
_chemical_formula_sum            'C42 H30 N12 Ni3 O14'
_chemical_formula_weight         1102.91
_chemical_melting_point          500
_chemical_oxdiff_formula         'C176 H96 N52 Ni12 O72 '
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      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   9.87079(13)
_cell_length_b                   30.4338(4)
_cell_length_c                   16.92775(17)
_cell_angle_alpha                90
_cell_angle_beta                 91.2934(11)
_cell_angle_gamma                90
_cell_volume                     5083.89(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    10715
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      77.1630
_cell_measurement_theta_min      2.8860
_shelx_estimated_absorpt_T_max   0.802
_shelx_estimated_absorpt_T_min   0.506
_exptl_absorpt_coefficient_mu    1.920
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.72732
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.80a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.441
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2248
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0325
_diffrn_reflns_av_unetI/netI     0.0272
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            20314
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.251
_diffrn_reflns_theta_min         2.904
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -4.00  22.00   0.50    4.65    --  -47.12  83.00  95.00   52
  2  ω    -46.00 -16.00   0.50   10.00    --  -88.50  45.00 -60.00   60
  3  ω    -43.00 -17.00   0.50   10.00    --  -88.50  45.00-120.00   52
  4  ω    -27.00  26.00   0.50    4.65    --  -47.12  19.00-180.00  106
  5  ω      2.00  74.00   0.50    4.65    --   47.12 -83.00 -25.00  144
  6  ω     40.00 113.00   0.50   10.00    --  110.00 -83.00 -25.00  146
  7  ω     45.00  71.00   0.50   10.00    --  110.00 -61.00-150.00   52
  8  ω     45.00  70.00   0.50   10.00    --  110.00 -61.00 -90.00   50
  9  ω     38.00  63.00   0.50   10.00    --  110.00 -61.00-120.00   50
 10  ω     99.00 125.00   0.50   10.00    --  110.00  15.00-120.00   52
 11  ω    145.00 171.00   0.50   10.00    --  110.00  15.00-120.00   52
 12  ω    102.00 178.00   0.50   10.00    --  110.00  45.00-150.00  152
 13  ω    144.00 174.00   0.50   10.00    --  110.00  77.00   0.00   60
 14  ω    144.00 170.00   0.50   10.00    --  110.00  30.00  30.00   52
 15  ω    101.00 162.00   0.50   10.00    --  110.00  83.00  95.00  122
 16  ω    148.00 175.00   0.50   10.00    --  110.00 125.00 150.00   54
 17  ω    129.00 178.00   0.50   10.00    --  110.00  45.00 150.00   98
 18  ω    111.00 169.00   0.50   10.00    --  110.00  77.00 120.00  116
 19  ω     99.00 140.00   0.50   10.00    --  110.00 125.00 150.00   82
 20  ω    101.00 135.00   0.50   10.00    --  110.00  30.00  30.00   68
 21  ω     87.00 113.00   0.50   10.00    --  110.00  77.00   0.00   52
 22  ω     38.00  63.00   0.50   10.00    --  110.00 -61.00 120.00   50
 23  ω     39.00  68.00   0.50   10.00    --  110.00 -61.00 150.00   58
 24  ω     38.00  90.00   0.50   10.00    --  110.00 -77.00 120.00  104
 25  ω     39.00  71.00   0.50   10.00    --  110.00 -61.00  60.00   64
 26  ω     38.00  81.00   0.50   10.00    --  110.00 -77.00  60.00   86
 27  ω     39.00  68.00   0.50   10.00    --  110.00 -61.00   0.00   58
 28  ω     38.00  90.00   0.50   10.00    --  110.00 -94.00  60.00  104
 29  ω    -72.00  -8.00   0.50    4.65    --  -47.12  83.00  95.00  128
 30  ω    -89.00 -64.00   0.50   10.00    --  -88.50  83.00  95.00   50
 31  ω   -160.00-118.00   0.50   10.00    --  -88.50 -83.00 -25.00   84
 32  ω   -103.00 -73.00   0.50    4.65    --  -47.12-125.00  60.00   60
 33  ω   -110.00 -78.00   0.50    4.65    --  -47.12-125.00 150.00   64
 34  ω   -119.00 -94.00   0.50    4.65    --  -47.12-125.00 120.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0989853000
_diffrn_orient_matrix_UB_12      -0.0362077000
_diffrn_orient_matrix_UB_13      0.0255392000
_diffrn_orient_matrix_UB_21      0.1187422000
_diffrn_orient_matrix_UB_22      -0.0255490000
_diffrn_orient_matrix_UB_23      0.0387804000
_diffrn_orient_matrix_UB_31      -0.0223660000
_diffrn_orient_matrix_UB_32      0.0244677000
_diffrn_orient_matrix_UB_33      0.0782400000
_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              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4298
_reflns_number_total             4645
_reflns_odcompleteness_completeness 99.32
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_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 1.171.40.80a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.80a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.80a (Rigaku OD, 2020)'
_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    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         0.622
_refine_diff_density_min         -0.497
_refine_diff_density_rms         0.069
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     323
_refine_ls_number_reflns         4645
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0427
_refine_ls_R_factor_gt           0.0400
_refine_ls_restrained_S_all      1.055
_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)+(0.0537P)²+12.2995P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1039
_refine_ls_wR_factor_ref         0.1056
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Rotating group:
 O7(H7A,H7B), N2(H2A,H2B)
2.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C8(H8), C9(H9), C10(H10), C11(H11), C13(H13), C14(H14), C18(H18),
 C19(H19), C20(H20), C21(H21)
;
_atom_sites_solution_hydrogens   mixed
_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
Ni1 Ni 0.500000 0.11036(2) -0.250000 0.01404(14) Uani 1 2 d S T P . .
Ni2 Ni -0.14606(4) 0.28529(2) 0.13240(2) 0.01433(12) Uani 1 1 d . . . . .
O1 O 0.33140(15) 0.12222(5) -0.18762(9) 0.0180(3) Uani 1 1 d . . . . .
O2 O 0.50754(15) 0.16299(5) -0.15780(8) 0.0151(3) Uani 1 1 d . . . . .
O3 O 0.31292(16) 0.21293(5) -0.25259(9) 0.0207(3) Uani 1 1 d . . . . .
O4 O 0.1606(3) 0.26505(9) -0.23424(12) 0.0580(7) Uani 1 1 d . . . . .
O5 O -0.07097(15) 0.27289(5) 0.02074(9) 0.0180(3) Uani 1 1 d . . . . .
O6 O 0.00986(16) 0.23700(5) 0.12388(9) 0.0186(3) Uani 1 1 d . . . . .
O7 O -0.27616(16) 0.23277(5) 0.11514(9) 0.0195(3) Uani 1 1 d . . . . .
H7A H -0.325467 0.229535 0.155610 0.029 Uiso 1 1 d R U . . .
H7B H -0.332770 0.238586 0.077621 0.029 Uiso 1 1 d R U . . .
N1 N -0.28838(19) 0.33257(6) 0.10220(11) 0.0177(4) Uani 1 1 d . . . . .
N2 N -0.6051(3) 0.42340(9) -0.09680(15) 0.0471(7) Uani 1 1 d . . . . .
H2A H -0.578133 0.397286 -0.084784 0.057 Uiso 1 1 d R U . . .
H2B H -0.683508 0.421969 -0.120017 0.057 Uiso 1 1 d R U . . .
N3 N -0.6149(2) 0.44832(7) -0.02745(13) 0.0263(5) Uani 1 1 d . . . . .
N4 N -0.6050(3) 0.46304(8) 0.09959(14) 0.0351(5) Uani 1 1 d . . . . .
N5 N -0.6874(3) 0.49378(8) 0.06236(14) 0.0354(5) Uani 1 1 d . . . . .
N6 N -0.9122(2) 0.56611(6) -0.17511(12) 0.0208(4) Uani 1 1 d . . . . .
C1 C 0.3824(2) 0.15493(7) -0.15195(13) 0.0171(4) Uani 1 1 d . . . . .
C2 C 0.2895(2) 0.18022(8) -0.09937(13) 0.0188(5) Uani 1 1 d . . . . .
C3 C 0.2124(2) 0.21575(8) -0.12893(13) 0.0203(5) Uani 1 1 d . . . . .
C4 C 0.2295(3) 0.23294(8) -0.21153(14) 0.0250(5) Uani 1 1 d . . . . .
C5 C 0.1187(2) 0.23523(8) -0.07944(14) 0.0215(5) Uani 1 1 d . . . . .
H5 H 0.064898 0.259047 -0.098423 0.026 Uiso 1 1 calc R U . . .
C6 C 0.1030(2) 0.22013(7) -0.00221(13) 0.0187(5) Uani 1 1 d . . . . .
C7 C 0.0088(2) 0.24400(7) 0.05033(13) 0.0171(4) Uani 1 1 d . . . . .
C8 C 0.1814(2) 0.18567(8) 0.02634(14) 0.0230(5) Uani 1 1 d . . . . .
H8 H 0.171980 0.175794 0.079177 0.028 Uiso 1 1 calc R U . . .
C9 C 0.2742(2) 0.16554(8) -0.02276(15) 0.0232(5) Uani 1 1 d . . . . .
H9 H 0.327240 0.141609 -0.003538 0.028 Uiso 1 1 calc R U . . .
C10 C -0.2867(3) 0.35140(9) 0.03145(15) 0.0296(6) Uani 1 1 d . . . . .
H10 H -0.221209 0.341797 -0.005026 0.035 Uiso 1 1 calc R U . . .
C11 C -0.3756(3) 0.38431(9) 0.00835(16) 0.0335(6) Uani 1 1 d . . . . .
H11 H -0.370906 0.396798 -0.042949 0.040 Uiso 1 1 calc R U . . .
C12 C -0.4714(2) 0.39888(8) 0.06065(14) 0.0223(5) Uani 1 1 d . . . . .
C13 C -0.4763(3) 0.37837(9) 0.13378(15) 0.0306(6) Uani 1 1 d . . . . .
H13 H -0.542533 0.386675 0.170784 0.037 Uiso 1 1 calc R U . . .
C14 C -0.3838(3) 0.34582(9) 0.15199(14) 0.0294(6) Uani 1 1 d . . . . .
H14 H -0.387880 0.332095 0.202285 0.035 Uiso 1 1 calc R U . . .
C15 C -0.5635(3) 0.43598(8) 0.04446(15) 0.0262(5) Uani 1 1 d . . . . .
C16 C -0.6924(3) 0.48459(8) -0.01333(16) 0.0282(5) Uani 1 1 d . . . . .
C17 C -0.7695(3) 0.51072(8) -0.07185(15) 0.0266(5) Uani 1 1 d . . . . .
C18 C -0.7285(3) 0.51643(9) -0.14911(17) 0.0347(6) Uani 1 1 d . . . . .
H18 H -0.651166 0.501423 -0.167823 0.042 Uiso 1 1 calc R U . . .
C19 C -0.8016(3) 0.54415(9) -0.19818(16) 0.0309(6) Uani 1 1 d . . . . .
H19 H -0.772465 0.547970 -0.250853 0.037 Uiso 1 1 calc R U . . .
C20 C -0.9489(3) 0.56127(9) -0.09969(16) 0.0318(6) Uani 1 1 d . . . . .
H20 H -1.025438 0.577073 -0.081967 0.038 Uiso 1 1 calc R U . . .
C21 C -0.8805(3) 0.53448(10) -0.04703(16) 0.0339(6) Uani 1 1 d . . . . .
H21 H -0.909116 0.532266 0.006025 0.041 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 O1 2.0235(15) . ?
Ni1 O1 2.0235(15) 2_654 ?
Ni1 O2 2.2364(15) . ?
Ni1 O2 2.2364(15) 2_654 ?
Ni1 N6 2.0304(19) 4_444 ?
Ni1 N6 2.0304(19) 3_645 ?
Ni1 C1 2.455(2) . ?
Ni1 C1 2.456(2) 2_654 ?
Ni2 O2 2.1227(15) 7 ?
Ni2 O3 1.9982(16) 8_456 ?
Ni2 O5 2.0803(15) . ?
Ni2 O6 2.1353(16) . ?
Ni2 O7 2.0671(16) . ?
Ni2 N1 2.0670(19) . ?
Ni2 C7 2.437(2) . ?
O1 C1 1.263(3) . ?
O2 C1 1.265(3) . ?
O3 C4 1.248(3) . ?
O4 C4 1.247(3) . ?
O5 C7 1.275(3) . ?
O6 C7 1.263(3) . ?
O7 H7A 0.8549 . ?
O7 H7B 0.8550 . ?
N1 C10 1.328(3) . ?
N1 C14 1.340(3) . ?
N2 H2A 0.8611 . ?
N2 H2B 0.8613 . ?
N2 N3 1.403(3) . ?
N3 C15 1.361(3) . ?
N3 C16 1.367(3) . ?
N4 N5 1.382(3) . ?
N4 C15 1.317(4) . ?
N5 C16 1.311(4) . ?
N6 C19 1.346(3) . ?
N6 C20 1.343(3) . ?
C1 C2 1.504(3) . ?
C2 C3 1.408(3) . ?
C2 C9 1.383(3) . ?
C3 C4 1.506(3) . ?
C3 C5 1.394(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.398(3) . ?
C6 C7 1.490(3) . ?
C6 C8 1.384(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.393(3) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C10 C11 1.382(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.383(4) . ?
C12 C13 1.388(4) . ?
C12 C15 1.471(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.377(4) . ?
C14 H14 0.9500 . ?
C16 C17 1.469(3) . ?
C17 C18 1.389(4) . ?
C17 C21 1.386(4) . ?
C18 H18 0.9500 . ?
C18 C19 1.376(4) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C20 C21 1.374(4) . ?
C21 H21 0.9500 . ?

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
O1 Ni1 O1 159.45(9) . 2_654 ?
O1 Ni1 O2 61.50(6) 2_654 2_654 ?
O1 Ni1 O2 61.50(6) . . ?
O1 Ni1 O2 102.81(6) . 2_654 ?
O1 Ni1 O2 102.81(6) 2_654 . ?
O1 Ni1 N6 95.72(7) . 4_444 ?
O1 Ni1 N6 97.87(7) . 3_645 ?
O1 Ni1 N6 97.88(7) 2_654 4_444 ?
O1 Ni1 N6 95.72(7) 2_654 3_645 ?
O1 Ni1 C1 131.39(7) 2_654 . ?
O1 Ni1 C1 30.88(7) 2_654 2_654 ?
O1 Ni1 C1 131.39(7) . 2_654 ?
O1 Ni1 C1 30.88(7) . . ?
O2 Ni1 O2 88.53(8) 2_654 . ?
O2 Ni1 C1 30.84(7) . . ?
O2 Ni1 C1 93.86(7) . 2_654 ?
O2 Ni1 C1 30.84(7) 2_654 2_654 ?
O2 Ni1 C1 93.86(7) 2_654 . ?
N6 Ni1 O2 156.61(7) 4_444 . ?
N6 Ni1 O2 156.61(7) 3_645 2_654 ?
N6 Ni1 O2 91.85(7) 3_645 . ?
N6 Ni1 O2 91.85(7) 4_444 2_654 ?
N6 Ni1 N6 96.89(11) 4_444 3_645 ?
N6 Ni1 C1 98.40(8) 4_444 2_654 ?
N6 Ni1 C1 98.40(8) 3_645 . ?
N6 Ni1 C1 125.93(8) 3_645 2_654 ?
N6 Ni1 C1 125.93(8) 4_444 . ?
C1 Ni1 C1 112.94(10) . 2_654 ?
O2 Ni2 O6 93.56(6) 7 . ?
O2 Ni2 C7 95.07(6) 7 . ?
O3 Ni2 O2 85.77(6) 8_456 7 ?
O3 Ni2 O5 167.00(7) 8_456 . ?
O3 Ni2 O6 104.28(6) 8_456 . ?
O3 Ni2 O7 91.14(6) 8_456 . ?
O3 Ni2 N1 94.04(7) 8_456 . ?
O3 Ni2 C7 135.46(7) 8_456 . ?
O5 Ni2 O2 94.45(6) . 7 ?
O5 Ni2 O6 62.72(6) . . ?
O5 Ni2 C7 31.54(7) . . ?
O6 Ni2 C7 31.18(7) . . ?
O7 Ni2 O2 175.86(6) . 7 ?
O7 Ni2 O5 87.95(6) . . ?
O7 Ni2 O6 84.52(6) . . ?
O7 Ni2 N1 94.98(7) . . ?
O7 Ni2 C7 85.20(7) . . ?
N1 Ni2 O2 87.99(7) . 7 ?
N1 Ni2 O5 98.95(7) . . ?
N1 Ni2 O6 161.67(7) . . ?
N1 Ni2 C7 130.49(7) . . ?
C1 O1 Ni1 93.81(13) . . ?
Ni2 O2 Ni1 133.12(7) 7 . ?
C1 O2 Ni1 84.18(12) . . ?
C1 O2 Ni2 138.88(14) . 7 ?
C4 O3 Ni2 132.85(16) . 8 ?
C7 O5 Ni2 89.86(13) . . ?
C7 O6 Ni2 87.73(13) . . ?
Ni2 O7 H7A 109.8 . . ?
Ni2 O7 H7B 109.8 . . ?
H7A O7 H7B 104.2 . . ?
C10 N1 Ni2 120.08(16) . . ?
C10 N1 C14 117.4(2) . . ?
C14 N1 Ni2 122.50(16) . . ?
H2A N2 H2B 109.3 . . ?
N3 N2 H2A 109.2 . . ?
N3 N2 H2B 109.3 . . ?
C15 N3 N2 124.6(2) . . ?
C15 N3 C16 105.4(2) . . ?
C16 N3 N2 129.2(2) . . ?
C15 N4 N5 106.8(2) . . ?
C16 N5 N4 108.0(2) . . ?
C19 N6 Ni1 119.08(17) . 3_355 ?
C20 N6 Ni1 123.08(16) . 3_355 ?
C20 N6 C19 117.4(2) . . ?
O1 C1 Ni1 55.31(11) . . ?
O1 C1 O2 119.64(19) . . ?
O1 C1 C2 116.40(19) . . ?
O2 C1 Ni1 64.97(11) . . ?
O2 C1 C2 123.80(19) . . ?
C2 C1 Ni1 170.58(16) . . ?
C3 C2 C1 121.0(2) . . ?
C9 C2 C1 118.1(2) . . ?
C9 C2 C3 120.8(2) . . ?
C2 C3 C4 121.7(2) . . ?
C5 C3 C2 118.3(2) . . ?
C5 C3 C4 120.0(2) . . ?
O3 C4 C3 115.9(2) . . ?
O4 C4 O3 125.0(2) . . ?
O4 C4 C3 119.1(2) . . ?
C3 C5 H5 119.6 . . ?
C3 C5 C6 120.7(2) . . ?
C6 C5 H5 119.6 . . ?
C5 C6 C7 118.8(2) . . ?
C8 C6 C5 120.2(2) . . ?
C8 C6 C7 120.8(2) . . ?
O5 C7 Ni2 58.60(11) . . ?
O5 C7 C6 119.31(19) . . ?
O6 C7 Ni2 61.09(11) . . ?
O6 C7 O5 119.7(2) . . ?
O6 C7 C6 121.0(2) . . ?
C6 C7 Ni2 177.76(17) . . ?
C6 C8 H8 120.2 . . ?
C6 C8 C9 119.7(2) . . ?
C9 C8 H8 120.2 . . ?
C2 C9 C8 120.3(2) . . ?
C2 C9 H9 119.8 . . ?
C8 C9 H9 119.8 . . ?
N1 C10 H10 118.4 . . ?
N1 C10 C11 123.2(2) . . ?
C11 C10 H10 118.4 . . ?
C10 C11 H11 120.3 . . ?
C10 C11 C12 119.4(2) . . ?
C12 C11 H11 120.3 . . ?
C11 C12 C13 117.7(2) . . ?
C11 C12 C15 123.7(2) . . ?
C13 C12 C15 118.5(2) . . ?
C12 C13 H13 120.4 . . ?
C14 C13 C12 119.1(2) . . ?
C14 C13 H13 120.4 . . ?
N1 C14 C13 123.2(2) . . ?
N1 C14 H14 118.4 . . ?
C13 C14 H14 118.4 . . ?
N3 C15 C12 126.5(2) . . ?
N4 C15 N3 110.2(2) . . ?
N4 C15 C12 123.3(2) . . ?
N3 C16 C17 127.0(2) . . ?
N5 C16 N3 109.5(2) . . ?
N5 C16 C17 123.4(2) . . ?
C18 C17 C16 123.0(2) . . ?
C21 C17 C16 118.6(2) . . ?
C21 C17 C18 118.0(2) . . ?
C17 C18 H18 120.5 . . ?
C19 C18 C17 119.0(3) . . ?
C19 C18 H18 120.5 . . ?
N6 C19 C18 123.1(3) . . ?
N6 C19 H19 118.4 . . ?
C18 C19 H19 118.4 . . ?
N6 C20 H20 118.6 . . ?
N6 C20 C21 122.9(2) . . ?
C21 C20 H20 118.6 . . ?
C17 C21 H21 120.2 . . ?
C20 C21 C17 119.6(3) . . ?
C20 C21 H21 120.2 . . ?

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 O1 C1 O2 -9.7(2) . . . . ?
Ni1 O1 C1 C2 174.82(17) . . . . ?
Ni1 O2 C1 O1 8.75(19) . . . . ?
Ni1 O2 C1 C2 -176.1(2) . . . . ?
Ni1 N6 C19 C18 174.2(2) 3_355 . . . ?
Ni1 N6 C20 C21 -173.3(2) 3_355 . . . ?
Ni2 O2 C1 Ni1 158.15(19) 7 . . . ?
Ni2 O2 C1 O1 166.90(14) 7 . . . ?
Ni2 O2 C1 C2 -17.9(3) 7 . . . ?
Ni2 O3 C4 O4 -10.7(4) 8 . . . ?
Ni2 O3 C4 C3 168.57(15) 8 . . . ?
Ni2 O5 C7 O6 -1.3(2) . . . . ?
Ni2 O5 C7 C6 -179.09(18) . . . . ?
Ni2 O6 C7 O5 1.2(2) . . . . ?
Ni2 O6 C7 C6 179.02(19) . . . . ?
Ni2 N1 C10 C11 -177.6(2) . . . . ?
Ni2 N1 C14 C13 177.6(2) . . . . ?
O1 C1 C2 C3 -90.0(3) . . . . ?
O1 C1 C2 C9 85.2(3) . . . . ?
O2 C1 C2 C3 94.7(3) . . . . ?
O2 C1 C2 C9 -90.1(3) . . . . ?
N1 C10 C11 C12 0.2(5) . . . . ?
N2 N3 C15 N4 -171.2(3) . . . . ?
N2 N3 C15 C12 10.4(4) . . . . ?
N2 N3 C16 N5 170.4(3) . . . . ?
N2 N3 C16 C17 -10.4(5) . . . . ?
N3 C16 C17 C18 -31.9(4) . . . . ?
N3 C16 C17 C21 155.0(3) . . . . ?
N4 N5 C16 N3 0.0(3) . . . . ?
N4 N5 C16 C17 -179.3(2) . . . . ?
N5 N4 C15 N3 0.6(3) . . . . ?
N5 N4 C15 C12 179.0(2) . . . . ?
N5 C16 C17 C18 147.2(3) . . . . ?
N5 C16 C17 C21 -25.9(4) . . . . ?
N6 C20 C21 C17 -0.8(5) . . . . ?
C1 C2 C3 C4 -6.3(3) . . . . ?
C1 C2 C3 C5 174.0(2) . . . . ?
C1 C2 C9 C8 -174.9(2) . . . . ?
C2 C3 C4 O3 2.1(3) . . . . ?
C2 C3 C4 O4 -178.6(3) . . . . ?
C2 C3 C5 C6 0.7(3) . . . . ?
C3 C2 C9 C8 0.3(4) . . . . ?
C3 C5 C6 C7 175.7(2) . . . . ?
C3 C5 C6 C8 0.5(3) . . . . ?
C4 C3 C5 C6 -179.0(2) . . . . ?
C5 C3 C4 O3 -178.2(2) . . . . ?
C5 C3 C4 O4 1.1(4) . . . . ?
C5 C6 C7 O5 11.2(3) . . . . ?
C5 C6 C7 O6 -166.6(2) . . . . ?
C5 C6 C8 C9 -1.3(3) . . . . ?
C6 C8 C9 C2 0.9(4) . . . . ?
C7 C6 C8 C9 -176.4(2) . . . . ?
C8 C6 C7 O5 -173.7(2) . . . . ?
C8 C6 C7 O6 8.5(3) . . . . ?
C9 C2 C3 C4 178.6(2) . . . . ?
C9 C2 C3 C5 -1.1(3) . . . . ?
C10 N1 C14 C13 -1.7(4) . . . . ?
C10 C11 C12 C13 -2.1(4) . . . . ?
C10 C11 C12 C15 175.0(3) . . . . ?
C11 C12 C13 C14 2.1(4) . . . . ?
C11 C12 C15 N3 31.9(4) . . . . ?
C11 C12 C15 N4 -146.2(3) . . . . ?
C12 C13 C14 N1 -0.2(4) . . . . ?
C13 C12 C15 N3 -151.0(3) . . . . ?
C13 C12 C15 N4 30.9(4) . . . . ?
C14 N1 C10 C11 1.7(4) . . . . ?
C15 N3 C16 N5 0.4(3) . . . . ?
C15 N3 C16 C17 179.6(3) . . . . ?
C15 N4 N5 C16 -0.4(3) . . . . ?
C15 C12 C13 C14 -175.1(3) . . . . ?
C16 N3 C15 N4 -0.6(3) . . . . ?
C16 N3 C15 C12 -178.9(2) . . . . ?
C16 C17 C18 C19 -175.1(3) . . . . ?
C16 C17 C21 C20 175.9(3) . . . . ?
C17 C18 C19 N6 -0.3(5) . . . . ?
C18 C17 C21 C20 2.5(4) . . . . ?
C19 N6 C20 C21 -1.5(4) . . . . ?
C20 N6 C19 C18 2.1(4) . . . . ?
C21 C17 C18 C19 -2.0(4) . . . . ?

_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 -0.874 0.105 0.250 319.8 101.9 ?
2 -0.314 -0.105 0.750 319.8 101.4 ?
3 -0.118 0.395 0.750 319.8 101.4 ?
4 -0.447 0.605 0.250 319.8 101.9 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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 1.626
_oxdiff_exptl_absorpt_empirical_full_min 0.755
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Methanol and water'
_exptl_crystal_preparation       'Magnetic properties'
