# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 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_nvscn_0m
_database_code_depnum_ccdc_archive 'CCDC 2285723'
loop_
_audit_author_name
_audit_author_address
'Sunder N Dhuri'
;Goa University
India
;
_audit_update_record             
;
2023-12-29 deposited with the CCDC.	2024-01-17 downloaded from the CCDC.
;
_audit_creation_date             2023-12-12
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelxl_version_number           2014-1
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C21 H21 N3 Ni2 O9 S3, 5(H2 O)'
_chemical_formula_sum            'C21 H31 N3 Ni2 O14 S3'
_chemical_formula_weight         763.09
_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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   10.6374(14)
_cell_length_b                   22.981(3)
_cell_length_c                   14.4274(17)
_cell_angle_alpha                90
_cell_angle_beta                 106.458(4)
_cell_angle_gamma                90
_cell_volume                     3382.4(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9940
_cell_measurement_temperature    296(2)
_cell_measurement_theta_min      2.76
_cell_measurement_theta_max      27.91
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.361
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS Version2016/2 (Krause, et. al., 2015)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.498
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Block
_exptl_crystal_F_000             1576
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.12
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_min   0.6475
_exptl_transmission_factor_max   0.7457
_diffrn_reflns_av_R_equivalents  0.0479
_diffrn_reflns_av_unetI/netI     0.0326
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            49980
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.364
_diffrn_reflns_theta_min         2.184
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker D8 Quest eco'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6421
_reflns_number_total             8412
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/1 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.821
_refine_diff_density_min         -0.740
_refine_diff_density_rms         0.072
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     413
_refine_ls_number_reflns         8412
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0656
_refine_ls_R_factor_gt           0.0465
_refine_ls_restrained_S_all      1.030
_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)+(0.0556P)²+3.6231P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1171
_refine_ls_wR_factor_ref         0.1295
_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, All O(H,H) groups
2. Restrained distances
 O6-H6
 0.85 with sigma of 0.001
 O3-H3
 0.85 with sigma of 0.001
3.a Free rotating group:
 O2W(H2WA,H2WB), O3W(H3WA,H3WB), O4W(H4WA,H4WB), O5W(H5WA,H5WB), O6W(H6WA,H6WB)
3.b Rotating group:
 O1W(H1WA,H1WB)
3.c Aromatic/amide H refined with riding coordinates:
 C7(H7), C8(H8), C10(H10), C13(H13), C16(H16), C18(H18), C19(H19), C21(H21)
3.d Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C12(H12A,H12B,H12C), C20(H20A,H20B,H20C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     mixed
_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 0.14302(3) 0.65410(2) 0.66546(2) 0.03348(10) Uani 1 1 d . . . . .
Ni2 Ni 0.42262(3) 0.64762(2) 0.78771(3) 0.03630(11) Uani 1 1 d . . . . .
S1 S 0.80849(10) 0.57307(6) 0.76510(8) 0.0728(3) Uani 1 1 d . . . . .
S2 S 0.63141(16) 0.64883(7) 1.12678(8) 0.1011(5) Uani 1 1 d . . . . .
S3 S -0.06703(15) 0.65006(5) 0.32640(7) 0.0843(4) Uani 1 1 d . . . . .
O1 O 0.1963(2) 0.73924(9) 0.67212(16) 0.0484(5) Uani 1 1 d . . . . .
N2 N 0.5095(3) 0.65251(13) 0.9301(2) 0.0529(7) Uani 1 1 d . . . . .
N3 N 0.0501(3) 0.65382(11) 0.52439(19) 0.0487(6) Uani 1 1 d . . . . .
C1 C 0.6864(3) 0.61688(16) 0.7599(2) 0.0479(7) Uani 1 1 d . . . . .
O2 O 0.3991(2) 0.73559(9) 0.77087(16) 0.0498(5) Uani 1 1 d . . . . .
O1W O -0.0255(2) 0.67884(11) 0.70213(18) 0.0567(6) Uani 1 1 d . . . . .
H1WA H -0.0791 0.6949 0.6536 0.085 Uiso 1 1 d R U . . .
H1WB H -0.0656 0.6485 0.7126 0.085 Uiso 1 1 d R U . . .
O3 O 0.23573(18) 0.64180(8) 0.80758(13) 0.0332(4) Uani 1 1 d D . . . .
H3 H 0.200(3) 0.6651(10) 0.8382(18) 0.050 Uiso 1 1 d D U . . .
O2W O 0.1688(5) 0.73920(16) 0.8978(3) 0.0998(11) Uani 1 1 d G . . . .
H2WA H 0.2417 0.7442 0.9404 0.150 Uiso 1 1 d G U . . .
H2WB H 0.1168 0.7282 0.9295 0.150 Uiso 1 1 d G U . . .
O4 O 0.10282(19) 0.56436(8) 0.68743(12) 0.0366(4) Uani 1 1 d . . . . .
O3W O 0.3931(4) 0.71185(16) 0.5231(3) 0.1075(13) Uani 1 1 d G . . . .
H3WA H 0.4584 0.6917 0.5193 0.161 Uiso 1 1 d G U . . .
H3WB H 0.4267 0.7414 0.5563 0.161 Uiso 1 1 d G U . . .
O5 O 0.0214(3) 0.39906(13) 0.9083(2) 0.0824(9) Uani 1 1 d . . . . .
O4W O 0.3246(5) 0.2658(2) 0.6443(4) 0.1267(15) Uani 1 1 d G . . . .
H4WA H 0.3462 0.2705 0.5924 0.190 Uiso 1 1 d G U . . .
H4WB H 0.2735 0.2941 0.6452 0.190 Uiso 1 1 d G U . . .
O6 O 0.32379(19) 0.63125(8) 0.64753(13) 0.0350(4) Uani 1 1 d D . . . .
H6 H 0.345(3) 0.6530(11) 0.6066(16) 0.052 Uiso 1 1 d D U . . .
O5W O 0.1952(5) 0.2475(2) 0.9441(4) 0.1342(16) Uani 1 1 d G . . . .
H5WA H 0.2117 0.2838 0.9476 0.201 Uiso 1 1 d G U . . .
H5WB H 0.2472 0.2335 0.9148 0.201 Uiso 1 1 d G U . . .
O7 O 0.42507(19) 0.55250(9) 0.77839(13) 0.0403(4) Uani 1 1 d . . . . .
O6W O -0.0204(4) 0.29523(14) 0.9754(2) 0.0942(11) Uani 1 1 d G . . . .
H6WA H -0.0138 0.3282 0.9504 0.141 Uiso 1 1 d G U . . .
H6WB H 0.0265 0.2982 1.0336 0.141 Uiso 1 1 d G U . . .
O8 O 0.4389(3) 0.36490(11) 0.5718(2) 0.0782(8) Uani 1 1 d . . . . .
N1 N 0.6000(3) 0.64764(14) 0.7567(2) 0.0586(7) Uani 1 1 d . . . . .
C2 C 0.5581(3) 0.65115(14) 1.0114(2) 0.0477(7) Uani 1 1 d . . . . .
C3 C 0.0002(3) 0.65186(12) 0.4431(2) 0.0465(7) Uani 1 1 d . . . . .
C4 C 0.3010(3) 0.76251(13) 0.7202(2) 0.0476(7) Uani 1 1 d . . . . .
C5 C 0.3087(5) 0.82850(17) 0.7183(4) 0.0863(15) Uani 1 1 d . . . . .
H5A H 0.3479 0.8427 0.7825 0.130 Uiso 1 1 calc R U . . .
H5B H 0.2221 0.8443 0.6940 0.130 Uiso 1 1 calc R U . . .
H5C H 0.3610 0.8401 0.6771 0.130 Uiso 1 1 calc R U . . .
C6 C 0.2021(2) 0.59318(11) 0.84631(18) 0.0319(5) Uani 1 1 d . . . . .
C7 C 0.2323(3) 0.58404(13) 0.94514(19) 0.0418(6) Uani 1 1 d . . . . .
H7 H 0.2770 0.6125 0.9877 0.050 Uiso 1 1 calc R U . . .
C8 C 0.1963(3) 0.53271(15) 0.9807(2) 0.0490(7) Uani 1 1 d . . . . .
H8 H 0.2172 0.5269 1.0471 0.059 Uiso 1 1 calc R U . . .
C9 C 0.1294(3) 0.48994(14) 0.9184(2) 0.0447(7) Uani 1 1 d . . . . .
C10 C 0.0972(3) 0.49840(12) 0.8181(2) 0.0398(6) Uani 1 1 d . . . . .
H10 H 0.0532 0.4697 0.7758 0.048 Uiso 1 1 calc R U . . .
C11 C 0.1316(3) 0.54953(11) 0.78370(17) 0.0322(5) Uani 1 1 d . . . . .
C12 C 0.0382(4) 0.52198(14) 0.6171(2) 0.0527(8) Uani 1 1 d . . . . .
H12A H 0.0913 0.4876 0.6244 0.079 Uiso 1 1 calc R U . . .
H12B H 0.0253 0.5376 0.5534 0.079 Uiso 1 1 calc R U . . .
H12C H -0.0452 0.5124 0.6265 0.079 Uiso 1 1 calc R U . . .
C13 C 0.0894(4) 0.43646(17) 0.9564(3) 0.0628(9) Uani 1 1 d . . . . .
H13 H 0.1185 0.4307 1.0229 0.075 Uiso 1 1 calc R U . . .
C14 C 0.3402(3) 0.57766(11) 0.61561(19) 0.0334(5) Uani 1 1 d . . . . .
C15 C 0.3943(3) 0.53351(12) 0.68377(19) 0.0352(6) Uani 1 1 d . . . . .
C16 C 0.4104(3) 0.47770(13) 0.6551(2) 0.0427(6) Uani 1 1 d . . . . .
H16 H 0.4440 0.4489 0.7007 0.051 Uiso 1 1 calc R U . . .
C17 C 0.3754(3) 0.46463(13) 0.5561(2) 0.0453(7) Uani 1 1 d . . . . .
C18 C 0.3240(3) 0.50804(14) 0.4886(2) 0.0464(7) Uani 1 1 d . . . . .
H18 H 0.3016 0.4994 0.4230 0.056 Uiso 1 1 calc R U . . .
C19 C 0.3061(3) 0.56373(13) 0.5180(2) 0.0411(6) Uani 1 1 d . . . . .
H19 H 0.2709 0.5922 0.4722 0.049 Uiso 1 1 calc R U . . .
C20 C 0.4875(4) 0.51224(16) 0.8532(2) 0.0644(10) Uani 1 1 d . . . . .
H20A H 0.4291 0.4805 0.8536 0.097 Uiso 1 1 calc R U . . .
H20B H 0.5091 0.5317 0.9146 0.097 Uiso 1 1 calc R U . . .
H20C H 0.5661 0.4976 0.8414 0.097 Uiso 1 1 calc R U . . .
C21 C 0.3941(4) 0.40664(16) 0.5218(3) 0.0613(9) Uani 1 1 d . . . . .
H21 H 0.3695 0.4010 0.4552 0.074 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 2.032(2) . ?
Ni1 N3 1.995(3) . ?
Ni1 O1W 2.086(2) . ?
Ni1 O3 2.0275(19) . ?
Ni1 O4 2.1479(19) . ?
Ni1 O6 2.0790(19) . ?
Ni2 N2 2.003(3) . ?
Ni2 O2 2.043(2) . ?
Ni2 O3 2.0917(19) . ?
Ni2 O6 2.0327(18) . ?
Ni2 O7 2.191(2) . ?
Ni2 N1 2.058(3) . ?
S1 C1 1.628(4) . ?
S2 C2 1.627(3) . ?
S3 C3 1.633(3) . ?
O1 C4 1.253(4) . ?
N2 C2 1.140(4) . ?
N3 C3 1.142(4) . ?
C1 N1 1.151(4) . ?
O2 C4 1.255(4) . ?
O1W H1WA 0.8520 . ?
O1W H1WB 0.8518 . ?
O3 H3 0.8499(10) . ?
O3 C6 1.342(3) . ?
O2W H2WA 0.8501 . ?
O2W H2WB 0.8497 . ?
O4 C11 1.378(3) . ?
O4 C12 1.433(3) . ?
O3W H3WA 0.8502 . ?
O3W H3WB 0.8496 . ?
O5 C13 1.208(5) . ?
O4W H4WA 0.8502 . ?
O4W H4WB 0.8501 . ?
O6 H6 0.8500(10) . ?
O6 C14 1.343(3) . ?
O5W H5WA 0.8499 . ?
O5W H5WB 0.8497 . ?
O7 C15 1.381(3) . ?
O7 C20 1.433(3) . ?
O6W H6WA 0.8504 . ?
O6W H6WB 0.8498 . ?
O8 C21 1.213(4) . ?
C4 C5 1.519(5) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 C7 1.386(4) . ?
C6 C11 1.414(3) . ?
C7 H7 0.9300 . ?
C7 C8 1.383(4) . ?
C8 H8 0.9300 . ?
C8 C9 1.385(4) . ?
C9 C10 1.403(4) . ?
C9 C13 1.457(5) . ?
C10 H10 0.9300 . ?
C10 C11 1.365(4) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13 0.9300 . ?
C14 C15 1.417(4) . ?
C14 C19 1.388(4) . ?
C15 C16 1.373(4) . ?
C16 H16 0.9300 . ?
C16 C17 1.402(4) . ?
C17 C18 1.394(4) . ?
C17 C21 1.455(4) . ?
C18 H18 0.9300 . ?
C18 C19 1.379(4) . ?
C19 H19 0.9300 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21 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
O1 Ni1 O1W 88.49(10) . . ?
O1 Ni1 O4 169.18(8) . . ?
O1 Ni1 O6 89.64(9) . . ?
N3 Ni1 O1 95.87(10) . . ?
N3 Ni1 O1W 92.69(11) . . ?
N3 Ni1 O3 171.80(9) . . ?
N3 Ni1 O4 94.91(9) . . ?
N3 Ni1 O6 94.61(10) . . ?
O1W Ni1 O4 90.17(9) . . ?
O3 Ni1 O1 92.13(8) . . ?
O3 Ni1 O1W 89.32(9) . . ?
O3 Ni1 O4 77.12(7) . . ?
O3 Ni1 O6 83.60(7) . . ?
O6 Ni1 O1W 172.61(8) . . ?
O6 Ni1 O4 90.33(8) . . ?
N2 Ni2 O2 94.12(10) . . ?
N2 Ni2 O3 92.47(10) . . ?
N2 Ni2 O6 171.57(10) . . ?
N2 Ni2 O7 96.25(10) . . ?
N2 Ni2 N1 92.16(13) . . ?
O2 Ni2 O3 89.44(8) . . ?
O2 Ni2 O7 169.50(8) . . ?
O2 Ni2 N1 93.61(11) . . ?
O3 Ni2 O7 88.45(7) . . ?
O6 Ni2 O2 93.06(8) . . ?
O6 Ni2 O3 83.16(8) . . ?
O6 Ni2 O7 76.48(7) . . ?
O6 Ni2 N1 91.81(10) . . ?
N1 Ni2 O3 174.26(10) . . ?
N1 Ni2 O7 87.67(10) . . ?
C4 O1 Ni1 129.0(2) . . ?
C2 N2 Ni2 175.2(3) . . ?
C3 N3 Ni1 177.2(3) . . ?
N1 C1 S1 179.6(4) . . ?
C4 O2 Ni2 127.7(2) . . ?
Ni1 O1W H1WA 109.5 . . ?
Ni1 O1W H1WB 109.3 . . ?
H1WA O1W H1WB 104.4 . . ?
Ni1 O3 Ni2 93.51(8) . . ?
Ni1 O3 H3 106(2) . . ?
Ni2 O3 H3 128(2) . . ?
C6 O3 Ni1 115.23(15) . . ?
C6 O3 Ni2 119.07(16) . . ?
C6 O3 H3 95(2) . . ?
H2WA O2W H2WB 104.5 . . ?
C11 O4 Ni1 112.93(15) . . ?
C11 O4 C12 118.1(2) . . ?
C12 O4 Ni1 128.57(17) . . ?
H3WA O3W H3WB 104.5 . . ?
H4WA O4W H4WB 104.5 . . ?
Ni1 O6 H6 112(2) . . ?
Ni2 O6 Ni1 93.75(8) . . ?
Ni2 O6 H6 115(2) . . ?
C14 O6 Ni1 119.27(16) . . ?
C14 O6 Ni2 115.46(16) . . ?
C14 O6 H6 102(2) . . ?
H5WA O5W H5WB 104.5 . . ?
C15 O7 Ni2 111.86(16) . . ?
C15 O7 C20 118.0(2) . . ?
C20 O7 Ni2 127.51(19) . . ?
H6WA O6W H6WB 104.5 . . ?
C1 N1 Ni2 139.7(3) . . ?
N2 C2 S2 178.4(3) . . ?
N3 C3 S3 178.2(4) . . ?
O1 C4 O2 125.0(3) . . ?
O1 C4 C5 117.4(3) . . ?
O2 C4 C5 117.5(3) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
O3 C6 C7 122.9(2) . . ?
O3 C6 C11 118.7(2) . . ?
C7 C6 C11 118.4(3) . . ?
C6 C7 H7 119.9 . . ?
C8 C7 C6 120.2(3) . . ?
C8 C7 H7 119.9 . . ?
C7 C8 H8 119.7 . . ?
C7 C8 C9 120.7(3) . . ?
C9 C8 H8 119.7 . . ?
C8 C9 C10 120.1(3) . . ?
C8 C9 C13 120.4(3) . . ?
C10 C9 C13 119.5(3) . . ?
C9 C10 H10 120.6 . . ?
C11 C10 C9 118.8(3) . . ?
C11 C10 H10 120.6 . . ?
O4 C11 C6 113.2(2) . . ?
C10 C11 O4 125.0(2) . . ?
C10 C11 C6 121.8(2) . . ?
O4 C12 H12A 109.5 . . ?
O4 C12 H12B 109.5 . . ?
O4 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O5 C13 C9 125.1(3) . . ?
O5 C13 H13 117.5 . . ?
C9 C13 H13 117.5 . . ?
O6 C14 C15 119.0(2) . . ?
O6 C14 C19 122.5(2) . . ?
C19 C14 C15 118.5(2) . . ?
O7 C15 C14 113.3(2) . . ?
C16 C15 O7 125.3(2) . . ?
C16 C15 C14 121.4(3) . . ?
C15 C16 H16 120.4 . . ?
C15 C16 C17 119.2(3) . . ?
C17 C16 H16 120.4 . . ?
C16 C17 C21 121.4(3) . . ?
C18 C17 C16 119.8(3) . . ?
C18 C17 C21 118.8(3) . . ?
C17 C18 H18 119.7 . . ?
C19 C18 C17 120.7(3) . . ?
C19 C18 H18 119.7 . . ?
C14 C19 H19 119.8 . . ?
C18 C19 C14 120.5(3) . . ?
C18 C19 H19 119.8 . . ?
O7 C20 H20A 109.5 . . ?
O7 C20 H20B 109.5 . . ?
O7 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O8 C21 C17 126.2(3) . . ?
O8 C21 H21 116.9 . . ?
C17 C21 H21 116.9 . . ?

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 C4 O2 4.5(5) . . . . ?
Ni1 O1 C4 C5 -174.3(3) . . . . ?
Ni1 O3 C6 C7 -165.3(2) . . . . ?
Ni1 O3 C6 C11 14.1(3) . . . . ?
Ni1 O4 C11 C6 -10.5(3) . . . . ?
Ni1 O4 C11 C10 169.4(2) . . . . ?
Ni1 O6 C14 C15 -94.9(2) . . . . ?
Ni1 O6 C14 C19 85.0(3) . . . . ?
Ni2 O2 C4 O1 2.3(5) . . . . ?
Ni2 O2 C4 C5 -178.9(3) . . . . ?
Ni2 O3 C6 C7 84.9(3) . . . . ?
Ni2 O3 C6 C11 -95.8(2) . . . . ?
Ni2 O6 C14 C15 15.5(3) . . . . ?
Ni2 O6 C14 C19 -164.5(2) . . . . ?
Ni2 O7 C15 C14 -13.5(3) . . . . ?
Ni2 O7 C15 C16 167.7(2) . . . . ?
O3 C6 C7 C8 -179.3(3) . . . . ?
O3 C6 C11 O4 -1.8(3) . . . . ?
O3 C6 C11 C10 178.3(2) . . . . ?
O6 C14 C15 O7 -0.4(4) . . . . ?
O6 C14 C15 C16 178.5(3) . . . . ?
O6 C14 C19 C18 -179.6(3) . . . . ?
O7 C15 C16 C17 -179.7(3) . . . . ?
C6 C7 C8 C9 -0.2(5) . . . . ?
C7 C6 C11 O4 177.6(2) . . . . ?
C7 C6 C11 C10 -2.3(4) . . . . ?
C7 C8 C9 C10 -0.1(5) . . . . ?
C7 C8 C9 C13 -178.8(3) . . . . ?
C8 C9 C10 C11 -0.8(4) . . . . ?
C8 C9 C13 O5 173.4(4) . . . . ?
C9 C10 C11 O4 -177.9(3) . . . . ?
C9 C10 C11 C6 2.0(4) . . . . ?
C10 C9 C13 O5 -5.3(6) . . . . ?
C11 C6 C7 C8 1.4(4) . . . . ?
C12 O4 C11 C6 176.4(3) . . . . ?
C12 O4 C11 C10 -3.6(4) . . . . ?
C13 C9 C10 C11 177.9(3) . . . . ?
C14 C15 C16 C17 1.6(4) . . . . ?
C15 C14 C19 C18 0.3(4) . . . . ?
C15 C16 C17 C18 -0.6(5) . . . . ?
C15 C16 C17 C21 178.1(3) . . . . ?
C16 C17 C18 C19 -0.6(5) . . . . ?
C16 C17 C21 O8 0.5(6) . . . . ?
C17 C18 C19 C14 0.7(5) . . . . ?
C18 C17 C21 O8 179.2(4) . . . . ?
C19 C14 C15 O7 179.7(2) . . . . ?
C19 C14 C15 C16 -1.5(4) . . . . ?
C20 O7 C15 C14 -176.5(3) . . . . ?
C20 O7 C15 C16 4.8(4) . . . . ?
C21 C17 C18 C19 -179.2(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
