# Supplementary Information (SI) for Journal of Materials Chemistry A.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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_Ni-MOF
_database_code_depnum_ccdc_archive 'CCDC 2533224'
loop_
_audit_author_name
_audit_author_address
'Sanjay Mandal'
;IISER Mohali
India
;
_audit_update_record             
;
2026-02-25 deposited with the CCDC.	2026-05-20 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C78 H68 N8 Ni2 O24 S2'
_chemical_formula_sum            'C78 H68 N8 Ni2 O24 S2'
_chemical_formula_iupac          ?
_chemical_formula_weight         1682.94

_chemical_melting_point          ?

_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.2167(11)
_cell_length_b                   13.6751(15)
_cell_length_c                   14.3129(16)
_cell_angle_alpha                90.8060(10)
_cell_angle_beta                 103.7530(10)
_cell_angle_gamma                96.5960(10)
_cell_volume                     1927.8(4)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9878
_cell_measurement_theta_min      2.2280
_cell_measurement_theta_max      25.0129
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       plate
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_exptl_crystal_density_diffrn    1.450
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             872

_exptl_absorpt_coefficient_mu    0.627
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/4 (Bruker AXS Inc.)'
_exptl_absorpt_correction_T_min  0.5545
_exptl_absorpt_correction_T_max  0.7452

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   'Sealed tube'
_diffrn_source_type              'Fine Focus'

_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  Graphite

_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'

_diffrn_detector_area_resol_mean 8.3333

_diffrn_reflns_number            26621
_diffrn_reflns_av_R_equivalents  0.0214
_diffrn_reflns_av_unetI/netI     0.0196
_diffrn_reflns_theta_min         1.47
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_full        25.05
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17

_refine_special_details          
;
;

_reflns_number_total             6805
_reflns_number_gt                6031
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0490
_refine_ls_R_factor_gt           0.0415
_refine_ls_wR_factor_gt          0.1150
_refine_ls_wR_factor_ref         0.1285
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_restrained_S_all      1.088
_refine_ls_number_reflns         6805
_refine_ls_number_parameters     510
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0701P)²+2.1952P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.896
_refine_diff_density_min         -0.793
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       ?
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni Ni1 0.63059(3) 0.52802(2) 0.95389(2) 0.01984(12) Uani d . . . 1 . .
C C1 0.6824(3) 0.3762(2) 0.8184(2) 0.0320(6) Uani d . . . 1 . .
H H1 0.6018 0.3955 0.7786 0.038 Uiso calc U . R 1 . .
C C2 0.7372(3) 0.2988(2) 0.7855(2) 0.0330(6) Uani d . . . 1 . .
H H2 0.6965 0.2668 0.7245 0.04 Uiso calc U . R 1 . .
C C3 0.8533(3) 0.2691(2) 0.8441(2) 0.0295(6) Uani d . . . 1 . .
C C4 0.9095(3) 0.3200(3) 0.9316(2) 0.0457(8) Uani d . . . 1 . .
H H4 0.9894 0.3019 0.9733 0.055 Uiso calc U . R 1 . .
C C5 0.8482(3) 0.3969(2) 0.9572(2) 0.0400(8) Uani d . . . 1 . .
H H5 0.8883 0.4314 1.0172 0.048 Uiso calc U . R 1 . .
C C6 0.8622(3) 0.1404(2) 0.7323(2) 0.0332(6) Uani d . . . 1 . .
H H6A 0.8751 0.1821 0.6785 0.04 Uiso calc U . R 1 . .
H H6B 0.7637 0.1205 0.7241 0.04 Uiso calc U . R 1 . .
C C7 0.9360(3) 0.0491(2) 0.7327(2) 0.0313(6) Uani d . . . 1 . .
C C8 0.8742(3) -0.0090(2) 0.6373(2) 0.0377(7) Uani d . . . 1 . .
H H8A 0.8814 0.0326 0.5822 0.045 Uiso calc U . R 1 . .
H H8B 0.9214 -0.0677 0.633 0.045 Uiso calc U . R 1 . .
C C9 0.6540(4) -0.0961(3) 0.5640(3) 0.0495(9) Uani d . . . 1 . .
C C10 0.6937(5) -0.1325(4) 0.4870(3) 0.0771(14) Uani d . . . 1 . .
H H10 0.784 -0.1174 0.4803 0.093 Uiso calc U . R 1 . .
C C11 0.4304(6) -0.1755(5) 0.4968(4) 0.110(2) Uani d . . . 1 . .
H H11 0.3382 -0.1884 0.4998 0.132 Uiso calc U . R 1 . .
C C12 0.5198(5) -0.1174(4) 0.5685(4) 0.0849(16) Uani d . . . 1 . .
H H12 0.4898 -0.0919 0.6208 0.102 Uiso calc U . R 1 . .
C C13 1.0866(3) 0.0830(2) 0.7422(3) 0.0414(8) Uani d . . . 1 . .
H H13A 1.0984 0.1203 0.6854 0.05 Uiso calc U . R 1 . .
H H13B 1.1228 0.1271 0.8003 0.05 Uiso calc U . R 1 . .
C C14 0.9126(3) 0.9881(2) 0.8180(2) 0.0365(7) Uani d . . . 1 . .
H H14A 0.9763 1.0156 0.8784 0.044 Uiso calc U . R 1 . .
H H14B 0.8187 0.9899 0.8248 0.044 Uiso calc U . R 1 . .
C C15 0.7538(3) 0.7448(2) 0.9531(2) 0.0321(6) Uani d . . . 1 . .
H H15 0.7165 0.7535 1.007 0.039 Uiso calc U . R 1 . .
C C16 0.8166(3) 0.8272(2) 0.9198(2) 0.0340(7) Uani d . . . 1 . .
H H16 0.8221 0.8903 0.95 0.041 Uiso calc U . R 1 . .
C C17 0.8711(3) 0.8156(2) 0.8414(2) 0.0326(6) Uani d . . . 1 . .
C C18 0.8614(4) 0.7211(2) 0.8013(3) 0.0466(9) Uani d . . . 1 . .
H H18 0.8996 0.71 0.7482 0.056 Uiso calc U . R 1 . .
C C19 0.7965(4) 0.6446(2) 0.8391(2) 0.0422(8) Uani d . . . 1 . .
H H19 0.7894 0.5807 0.8101 0.051 Uiso calc U . R 1 . .
C C20 1.2935(4) 0.0122(3) 0.7914(3) 0.0486(9) Uani d . . . 1 . .
C C21 1.3556(4) -0.0728(3) 0.8049(4) 0.0791(15) Uani d . . . 1 . .
H H21 1.305 -0.1354 0.7848 0.095 Uiso calc U . R 1 . .
C C22 1.5075(5) 0.0995(4) 0.8675(5) 0.0901(17) Uani d . . . 1 . .
H H22 1.5603 0.1607 0.8903 0.108 Uiso calc U . R 1 . .
C C23 1.3703(4) 0.1011(3) 0.8233(3) 0.0618(11) Uani d . . . 1 . .
H H23 1.3315 0.1612 0.8155 0.074 Uiso calc U . R 1 . .
C C24 0.7689(3) 0.5981(2) 1.15689(18) 0.0252(6) Uani d . . . 1 . .
C C25 -0.1182(3) 0.5906(2) 0.24547(18) 0.0256(6) Uani d . . . 1 . .
C C26 0.4262(3) 0.6019(2) 0.79636(19) 0.0271(6) Uani d . . . 1 . .
C C27 0.3475(3) 0.5972(2) 0.69228(19) 0.0286(6) Uani d . . . 1 . .
C C28 0.2425(3) 0.6555(2) 0.66434(19) 0.0308(6) Uani d . . . 1 . .
H H28 0.2237 0.7012 0.7086 0.037 Uiso calc U . R 1 . .
C C29 0.1669(3) 0.6448(2) 0.5704(2) 0.0297(6) Uani d . . . 1 . .
C C30 -0.0054(3) 0.6411(2) 0.40707(19) 0.0277(6) Uani d . . . 1 . .
C C31 0.0908(3) 0.5764(2) 0.40902(19) 0.0275(6) Uani d . . . 1 . .
C C32 0.1903(3) 0.5785(2) 0.50281(19) 0.0293(6) Uani d . . . 1 . .
C C33 0.2970(3) 0.5218(2) 0.5306(2) 0.0348(7) Uani d . . . 1 . .
H H33 0.3171 0.4774 0.4857 0.042 Uiso calc U . R 1 . .
C C34 0.3735(3) 0.5314(2) 0.6253(2) 0.0348(7) Uani d . . . 1 . .
H H34 0.4453 0.4922 0.6449 0.042 Uiso calc U . R 1 . .
C C35 0.0815(3) 0.5173(2) 0.32690(19) 0.0302(6) Uani d . . . 1 . .
H H35 0.1459 0.4727 0.3261 0.036 Uiso calc U . R 1 . .
C C36 -0.0227(3) 0.5246(2) 0.24680(19) 0.0294(6) Uani d . . . 1 . .
H H36 -0.0299 0.4838 0.1911 0.035 Uiso calc U . R 1 . .
C C37 -0.1104(3) 0.6498(2) 0.32746(19) 0.0280(6) Uani d . . . 1 . .
H H37 -0.1748 0.6944 0.3285 0.034 Uiso calc U . R 1 . .
C C38 1.4934(6) -0.0650(5) 0.8487(4) 0.0958(17) Uiso d . . . 1 . .
H H38 1.5352 -0.1239 0.8564 0.115 Uiso calc U . R 1 . .
C C39 0.5968(7) -0.1925(5) 0.4186(5) 0.111(2) Uiso d . . . 1 . .
H H39 0.6238 -0.2194 0.3656 0.133 Uiso calc U . R 1 . .
O O1 0.1757(6) 0.9365(6) 0.9860(4) 0.145(2) Uani d . . G 1 . .
H H1A 0.1724 0.8989 0.9374 0.218 Uiso d U . G 1 . .
H H1B 0.2571 0.9477 1.0192 0.218 Uiso d U . G 1 . .
H H7A 0.462(4) 0.637(3) 0.968(3) 0.065(13) Uiso d . . . 1 . .
H H7B 0.546(5) 0.634(3) 1.061(4) 0.072(14) Uiso d . . . 1 . .
N N1 0.7354(2) 0.42610(16) 0.90276(16) 0.0251(5) Uani d . . . 1 . .
N N2 0.7417(2) 0.65382(17) 0.91496(16) 0.0267(5) Uani d . . . 1 . .
N N3 1.5699(4) 0.0185(4) 0.8801(5) 0.1093(18) Uani d . . . 1 . .
N N4 0.4681(7) -0.2143(5) 0.4237(5) 0.1217(19) Uiso d . . . 1 . .
O O2 0.9178(2) 0.19405(15) 0.82257(16) 0.0388(5) Uani d . . . 1 . .
O O3 0.9347(2) 0.88791(15) 0.79977(18) 0.0444(6) Uani d . . . 1 . .
O O4 1.1589(2) -0.00001(17) 0.7492(2) 0.0538(7) Uani d . . . 1 . .
O O5 0.75908(19) 0.53442(15) 1.08880(13) 0.0284(4) Uani d . . . 1 . .
O O6 0.6942(2) 0.66487(15) 1.15756(14) 0.0345(5) Uani d . . . 1 . .
O O7 0.49600(19) 0.59809(14) 1.01320(13) 0.0223(4) Uani d . . . 1 . .
O O8 0.49943(19) 0.53337(14) 0.82092(13) 0.0281(4) Uani d . . . 1 . .
O O9 0.4103(2) 0.67088(16) 0.84958(14) 0.0396(5) Uani d . . . 1 . .
O O10 0.0671(3) 0.81004(16) 0.50832(17) 0.0495(6) Uani d . . . 1 . .
O O11 -0.0828(2) 0.68492(19) 0.56601(16) 0.0463(6) Uani d . . . 1 . .
O O12 0.7346(3) -0.0379(2) 0.6370(2) 0.0586(7) Uani d . . . 1 . .
S S1 0.02497(7) 0.70732(5) 0.51898(5) 0.02938(18) Uani d . . . 1 . .


_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix.  The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry.  An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ni1 O5 . 2.0551(18) ?
Ni1 O8 . 2.0584(18) ?
Ni1 N1 . 2.076(2) ?
Ni1 O7 . 2.0892(18) ?
Ni1 N2 . 2.107(2) ?
Ni1 O7 2_667 2.1607(19) ?
C1 N1 . 1.341(4) ?
C1 C2 . 1.379(4) ?
C1 H1 . 0.95 ?
C2 C3 . 1.386(4) ?
C2 H2 . 0.95 ?
C3 O2 . 1.351(3) ?
C3 C4 . 1.389(4) ?
C4 C5 . 1.371(4) ?
C4 H4 . 0.95 ?
C5 N1 . 1.335(4) ?
C5 H5 . 0.95 ?
C6 O2 . 1.435(4) ?
C6 C7 . 1.530(4) ?
C6 H6A . 0.99 ?
C6 H6B . 0.99 ?
C7 C13 . 1.529(4) ?
C7 C8 . 1.530(4) ?
C7 C14 1_545 1.538(4) ?
C8 O12 . 1.435(4) ?
C8 H8A . 0.99 ?
C8 H8B . 0.99 ?
C9 O12 . 1.348(4) ?
C9 C10 . 1.368(6) ?
C9 C12 . 1.386(6) ?
C10 C39 . 1.394(8) ?
C10 H10 . 0.95 ?
C11 N4 . 1.322(8) ?
C11 C12 . 1.372(7) ?
C11 H11 . 0.95 ?
C12 H12 . 0.95 ?
C13 O4 . 1.416(4) ?
C13 H13A . 0.99 ?
C13 H13B . 0.99 ?
C14 O3 . 1.444(3) ?
C14 C7 1_565 1.538(4) ?
C14 H14A . 0.99 ?
C14 H14B . 0.99 ?
C15 N2 . 1.332(4) ?
C15 C16 . 1.380(4) ?
C15 H15 . 0.95 ?
C16 C17 . 1.381(4) ?
C16 H16 . 0.95 ?
C17 O3 . 1.344(4) ?
C17 C18 . 1.391(4) ?
C18 C19 . 1.362(5) ?
C18 H18 . 0.95 ?
C19 N2 . 1.344(4) ?
C19 H19 . 0.95 ?
C20 O4 . 1.354(4) ?
C20 C23 . 1.377(5) ?
C20 C21 . 1.383(5) ?
C21 C38 . 1.390(7) ?
C21 H21 . 0.95 ?
C22 N3 . 1.334(7) ?
C22 C23 . 1.397(6) ?
C22 H22 . 0.95 ?
C23 H23 . 0.95 ?
C24 O6 . 1.257(3) ?
C24 O5 . 1.276(3) ?
C24 C25 1_656 1.511(4) ?
C25 C37 . 1.397(4) ?
C25 C36 . 1.400(4) ?
C25 C24 1_454 1.511(4) ?
C26 O9 . 1.253(3) ?
C26 O8 . 1.268(3) ?
C26 C27 . 1.512(4) ?
C27 C28 . 1.396(4) ?
C27 C34 . 1.397(4) ?
C28 C29 . 1.378(4) ?
C28 H28 . 0.95 ?
C29 C32 . 1.396(4) ?
C29 S1 . 1.781(3) ?
C30 C37 . 1.384(4) ?
C30 C31 . 1.391(4) ?
C30 S1 . 1.772(3) ?
C31 C35 . 1.395(4) ?
C31 C32 . 1.476(4) ?
C32 C33 . 1.396(4) ?
C33 C34 . 1.390(4) ?
C33 H33 . 0.95 ?
C34 H34 . 0.95 ?
C35 C36 . 1.380(4) ?
C35 H35 . 0.95 ?
C36 H36 . 0.95 ?
C37 H37 . 0.95 ?
C38 N3 . 1.314(7) ?
C38 H38 . 0.95 ?
C39 N4 . 1.333(8) ?
C39 H39 . 0.95 ?
O1 H1A . 0.8505 ?
O1 H1B . 0.8498 ?
O7 Ni1 2_667 2.1607(19) ?
O7 H7A . 0.88(5) ?
O7 H7B . 0.85(5) ?
O10 S1 . 1.442(2) ?
O11 S1 . 1.428(3) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O5 Ni1 O8 . . 175.29(8) ?
O5 Ni1 N1 . . 92.07(8) ?
O8 Ni1 N1 . . 92.05(8) ?
O5 Ni1 O7 . . 88.31(8) ?
O8 Ni1 O7 . . 88.28(8) ?
N1 Ni1 O7 . . 165.31(8) ?
O5 Ni1 N2 . . 91.31(9) ?
O8 Ni1 N2 . . 85.99(8) ?
N1 Ni1 N2 . . 96.01(9) ?
O7 Ni1 N2 . . 98.67(8) ?
O5 Ni1 O7 . 2_667 92.24(8) ?
O8 Ni1 O7 . 2_667 90.33(8) ?
N1 Ni1 O7 . 2_667 85.84(8) ?
O7 Ni1 O7 . 2_667 79.47(8) ?
N2 Ni1 O7 . 2_667 175.94(8) ?
N1 C1 C2 . . 124.3(3) ?
N1 C1 H1 . . 117.8 ?
C2 C1 H1 . . 117.8 ?
C1 C2 C3 . . 118.1(3) ?
C1 C2 H2 . . 120.9 ?
C3 C2 H2 . . 120.9 ?
O2 C3 C2 . . 125.1(3) ?
O2 C3 C4 . . 116.6(3) ?
C2 C3 C4 . . 118.3(3) ?
C5 C4 C3 . . 119.1(3) ?
C5 C4 H4 . . 120.4 ?
C3 C4 H4 . . 120.4 ?
N1 C5 C4 . . 123.8(3) ?
N1 C5 H5 . . 118.1 ?
C4 C5 H5 . . 118.1 ?
O2 C6 C7 . . 107.8(2) ?
O2 C6 H6A . . 110.1 ?
C7 C6 H6A . . 110.1 ?
O2 C6 H6B . . 110.1 ?
C7 C6 H6B . . 110.1 ?
H6A C6 H6B . . 108.5 ?
C13 C7 C6 . . 108.4(2) ?
C13 C7 C8 . . 110.6(3) ?
C6 C7 C8 . . 107.6(3) ?
C13 C7 C14 . 1_545 111.8(3) ?
C6 C7 C14 . 1_545 107.5(2) ?
C8 C7 C14 . 1_545 110.7(2) ?
O12 C8 C7 . . 105.6(2) ?
O12 C8 H8A . . 110.6 ?
C7 C8 H8A . . 110.6 ?
O12 C8 H8B . . 110.6 ?
C7 C8 H8B . . 110.6 ?
H8A C8 H8B . . 108.8 ?
O12 C9 C10 . . 125.4(4) ?
O12 C9 C12 . . 115.7(4) ?
C10 C9 C12 . . 118.9(4) ?
C9 C10 C39 . . 117.6(5) ?
C9 C10 H10 . . 121.2 ?
C39 C10 H10 . . 121.2 ?
N4 C11 C12 . . 122.4(6) ?
N4 C11 H11 . . 118.8 ?
C12 C11 H11 . . 118.8 ?
C11 C12 C9 . . 119.5(5) ?
C11 C12 H12 . . 120.2 ?
C9 C12 H12 . . 120.2 ?
O4 C13 C7 . . 109.6(2) ?
O4 C13 H13A . . 109.8 ?
C7 C13 H13A . . 109.8 ?
O4 C13 H13B . . 109.8 ?
C7 C13 H13B . . 109.8 ?
H13A C13 H13B . . 108.2 ?
O3 C14 C7 . 1_565 108.3(2) ?
O3 C14 H14A . . 110.0 ?
C7 C14 H14A 1_565 . 110.0 ?
O3 C14 H14B . . 110.0 ?
C7 C14 H14B 1_565 . 110.0 ?
H14A C14 H14B . . 108.4 ?
N2 C15 C16 . . 124.6(3) ?
N2 C15 H15 . . 117.7 ?
C16 C15 H15 . . 117.7 ?
C15 C16 C17 . . 118.4(3) ?
C15 C16 H16 . . 120.8 ?
C17 C16 H16 . . 120.8 ?
O3 C17 C16 . . 125.9(3) ?
O3 C17 C18 . . 116.1(3) ?
C16 C17 C18 . . 118.0(3) ?
C19 C18 C17 . . 119.1(3) ?
C19 C18 H18 . . 120.5 ?
C17 C18 H18 . . 120.5 ?
N2 C19 C18 . . 124.1(3) ?
N2 C19 H19 . . 117.9 ?
C18 C19 H19 . . 117.9 ?
O4 C20 C23 . . 125.4(3) ?
O4 C20 C21 . . 116.0(3) ?
C23 C20 C21 . . 118.6(4) ?
C20 C21 C38 . . 118.6(5) ?
C20 C21 H21 . . 120.7 ?
C38 C21 H21 . . 120.7 ?
N3 C22 C23 . . 124.9(5) ?
N3 C22 H22 . . 117.6 ?
C23 C22 H22 . . 117.6 ?
C20 C23 C22 . . 117.5(4) ?
C20 C23 H23 . . 121.2 ?
C22 C23 H23 . . 121.2 ?
O6 C24 O5 . . 126.7(2) ?
O6 C24 C25 . 1_656 117.6(2) ?
O5 C24 C25 . 1_656 115.7(2) ?
C37 C25 C36 . . 119.7(2) ?
C37 C25 C24 . 1_454 119.3(2) ?
C36 C25 C24 . 1_454 121.0(2) ?
O9 C26 O8 . . 126.9(2) ?
O9 C26 C27 . . 117.4(2) ?
O8 C26 C27 . . 115.7(2) ?
C28 C27 C34 . . 119.7(3) ?
C28 C27 C26 . . 119.3(2) ?
C34 C27 C26 . . 120.9(3) ?
C29 C28 C27 . . 117.9(3) ?
C29 C28 H28 . . 121.1 ?
C27 C28 H28 . . 121.1 ?
C28 C29 C32 . . 123.2(3) ?
C28 C29 S1 . . 126.2(2) ?
C32 C29 S1 . . 110.5(2) ?
C37 C30 C31 . . 123.2(3) ?
C37 C30 S1 . . 125.9(2) ?
C31 C30 S1 . . 110.9(2) ?
C30 C31 C35 . . 118.7(3) ?
C30 C31 C32 . . 113.1(2) ?
C35 C31 C32 . . 128.2(3) ?
C33 C32 C29 . . 118.8(3) ?
C33 C32 C31 . . 128.3(3) ?
C29 C32 C31 . . 112.9(2) ?
C34 C33 C32 . . 118.6(3) ?
C34 C33 H33 . . 120.7 ?
C32 C33 H33 . . 120.7 ?
C33 C34 C27 . . 121.8(3) ?
C33 C34 H34 . . 119.1 ?
C27 C34 H34 . . 119.1 ?
C36 C35 C31 . . 119.1(3) ?
C36 C35 H35 . . 120.5 ?
C31 C35 H35 . . 120.5 ?
C35 C36 C25 . . 121.7(3) ?
C35 C36 H36 . . 119.1 ?
C25 C36 H36 . . 119.1 ?
C30 C37 C25 . . 117.6(3) ?
C30 C37 H37 . . 121.2 ?
C25 C37 H37 . . 121.2 ?
N3 C38 C21 . . 124.4(6) ?
N3 C38 H38 . . 117.8 ?
C21 C38 H38 . . 117.8 ?
N4 C39 C10 . . 123.5(7) ?
N4 C39 H39 . . 118.2 ?
C10 C39 H39 . . 118.2 ?
H1A O1 H1B . . 109.5 ?
C5 N1 C1 . . 116.4(2) ?
C5 N1 Ni1 . . 121.94(19) ?
C1 N1 Ni1 . . 121.02(19) ?
C15 N2 C19 . . 115.8(2) ?
C15 N2 Ni1 . . 126.13(19) ?
C19 N2 Ni1 . . 117.79(19) ?
C38 N3 C22 . . 115.9(5) ?
C11 N4 C39 . . 118.0(7) ?
C3 O2 C6 . . 117.8(2) ?
C17 O3 C14 . . 118.0(2) ?
C20 O4 C13 . . 118.7(3) ?
C24 O5 Ni1 . . 127.11(17) ?
Ni1 O7 Ni1 . 2_667 100.53(8) ?
Ni1 O7 H7A . . 104.(3) ?
Ni1 O7 H7A 2_667 . 120.(3) ?
Ni1 O7 H7B . . 105.(3) ?
Ni1 O7 H7B 2_667 . 117.(3) ?
H7A O7 H7B . . 108.(4) ?
C26 O8 Ni1 . . 124.18(17) ?
C9 O12 C8 . . 119.9(3) ?
O11 S1 O10 . . 117.07(16) ?
O11 S1 C30 . . 112.10(14) ?
O10 S1 C30 . . 110.25(14) ?
O11 S1 C29 . . 111.33(14) ?
O10 S1 C29 . . 110.96(15) ?
C30 S1 C29 . . 92.49(13) ?

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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
N1 C1 C2 C3 . . . . 1.2(5) ?
C1 C2 C3 O2 . . . . 179.2(3) ?
C1 C2 C3 C4 . . . . -1.2(5) ?
O2 C3 C4 C5 . . . . -179.9(3) ?
C2 C3 C4 C5 . . . . 0.4(5) ?
C3 C4 C5 N1 . . . . 0.5(6) ?
O2 C6 C7 C13 . . . . -61.6(3) ?
O2 C6 C7 C8 . . . . 178.8(2) ?
O2 C6 C7 C14 . . . 1_545 59.5(3) ?
C13 C7 C8 O12 . . . . 179.2(3) ?
C6 C7 C8 O12 . . . . -62.5(3) ?
C14 C7 C8 O12 1_545 . . . 54.8(3) ?
O12 C9 C10 C39 . . . . 179.4(5) ?
C12 C9 C10 C39 . . . . -2.4(8) ?
N4 C11 C12 C9 . . . . 1.5(11) ?
O12 C9 C12 C11 . . . . 179.5(5) ?
C10 C9 C12 C11 . . . . 1.1(9) ?
C6 C7 C13 O4 . . . . 176.1(3) ?
C8 C7 C13 O4 . . . . -66.1(4) ?
C14 C7 C13 O4 1_545 . . . 57.7(3) ?
N2 C15 C16 C17 . . . . 0.0(5) ?
C15 C16 C17 O3 . . . . 179.6(3) ?
C15 C16 C17 C18 . . . . -1.0(5) ?
O3 C17 C18 C19 . . . . -179.1(3) ?
C16 C17 C18 C19 . . . . 1.4(5) ?
C17 C18 C19 N2 . . . . -1.1(6) ?
O4 C20 C21 C38 . . . . -179.4(5) ?
C23 C20 C21 C38 . . . . -1.1(8) ?
O4 C20 C23 C22 . . . . 178.3(4) ?
C21 C20 C23 C22 . . . . 0.1(7) ?
N3 C22 C23 C20 . . . . 0.9(9) ?
O9 C26 C27 C28 . . . . -12.7(4) ?
O8 C26 C27 C28 . . . . 165.7(3) ?
O9 C26 C27 C34 . . . . 171.0(3) ?
O8 C26 C27 C34 . . . . -10.6(4) ?
C34 C27 C28 C29 . . . . 0.6(4) ?
C26 C27 C28 C29 . . . . -175.8(3) ?
C27 C28 C29 C32 . . . . 0.3(5) ?
C27 C28 C29 S1 . . . . 177.7(2) ?
C37 C30 C31 C35 . . . . 0.0(4) ?
S1 C30 C31 C35 . . . . 179.4(2) ?
C37 C30 C31 C32 . . . . -178.4(3) ?
S1 C30 C31 C32 . . . . 0.9(3) ?
C28 C29 C32 C33 . . . . -1.5(5) ?
S1 C29 C32 C33 . . . . -179.3(2) ?
C28 C29 C32 C31 . . . . 176.5(3) ?
S1 C29 C32 C31 . . . . -1.3(3) ?
C30 C31 C32 C33 . . . . 178.0(3) ?
C35 C31 C32 C33 . . . . -0.3(5) ?
C30 C31 C32 C29 . . . . 0.2(4) ?
C35 C31 C32 C29 . . . . -178.0(3) ?
C29 C32 C33 C34 . . . . 1.9(5) ?
C31 C32 C33 C34 . . . . -175.8(3) ?
C32 C33 C34 C27 . . . . -1.0(5) ?
C28 C27 C34 C33 . . . . -0.2(5) ?
C26 C27 C34 C33 . . . . 176.1(3) ?
C30 C31 C35 C36 . . . . -0.2(4) ?
C32 C31 C35 C36 . . . . 177.9(3) ?
C31 C35 C36 C25 . . . . 0.8(4) ?
C37 C25 C36 C35 . . . . -1.2(4) ?
C24 C25 C36 C35 1_454 . . . 179.6(3) ?
C31 C30 C37 C25 . . . . -0.4(4) ?
S1 C30 C37 C25 . . . . -179.6(2) ?
C36 C25 C37 C30 . . . . 0.9(4) ?
C24 C25 C37 C30 1_454 . . . -179.8(2) ?
C20 C21 C38 N3 . . . . 1.2(10) ?
C9 C10 C39 N4 . . . . 1.4(10) ?
C4 C5 N1 C1 . . . . -0.5(5) ?
C4 C5 N1 Ni1 . . . . 170.3(3) ?
C2 C1 N1 C5 . . . . -0.4(5) ?
C2 C1 N1 Ni1 . . . . -171.3(2) ?
C16 C15 N2 C19 . . . . 0.4(5) ?
C16 C15 N2 Ni1 . . . . -173.5(2) ?
C18 C19 N2 C15 . . . . 0.2(5) ?
C18 C19 N2 Ni1 . . . . 174.6(3) ?
C21 C38 N3 C22 . . . . -0.3(10) ?
C23 C22 N3 C38 . . . . -0.8(11) ?
C12 C11 N4 C39 . . . . -2.5(11) ?
C10 C39 N4 C11 . . . . 1.0(11) ?
C2 C3 O2 C6 . . . . -0.2(4) ?
C4 C3 O2 C6 . . . . -179.8(3) ?
C7 C6 O2 C3 . . . . -169.9(2) ?
C16 C17 O3 C14 . . . . -19.0(5) ?
C18 C17 O3 C14 . . . . 161.6(3) ?
C7 C14 O3 C17 1_565 . . . -154.2(3) ?
C23 C20 O4 C13 . . . . -4.6(6) ?
C21 C20 O4 C13 . . . . 173.7(4) ?
C7 C13 O4 C20 . . . . -156.7(3) ?
O6 C24 O5 Ni1 . . . . 6.2(4) ?
C25 C24 O5 Ni1 1_656 . . . -174.33(16) ?
O9 C26 O8 Ni1 . . . . -7.7(4) ?
C27 C26 O8 Ni1 . . . . 174.07(17) ?
C10 C9 O12 C8 . . . . 0.3(6) ?
C12 C9 O12 C8 . . . . -178.0(4) ?
C7 C8 O12 C9 . . . . -175.9(3) ?
C37 C30 S1 O11 . . . . 63.7(3) ?
C31 C30 S1 O11 . . . . -115.6(2) ?
C37 C30 S1 O10 . . . . -68.7(3) ?
C31 C30 S1 O10 . . . . 112.0(2) ?
C37 C30 S1 C29 . . . . 177.9(3) ?
C31 C30 S1 C29 . . . . -1.4(2) ?
C28 C29 S1 O11 . . . . -61.2(3) ?
C32 C29 S1 O11 . . . . 116.4(2) ?
C28 C29 S1 O10 . . . . 71.0(3) ?
C32 C29 S1 O10 . . . . -111.3(2) ?
C28 C29 S1 C30 . . . . -176.1(3) ?
C32 C29 S1 C30 . . . . 1.5(2) ?



#===END

#

_vrf_PLAT420_Ni-MOF              
;
PROBLEM:  D-H Bond Without Acceptor O1 --H1A
RESPONSE: No suitable hydrogen bonding was observed.
;

#
