# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_Compound(VRP3Ni)
_audit_block_doi                 10.5517/ccdc.csd.cc2cx5j0
_database_code_depnum_ccdc_archive 'CCDC 2201822'
loop_
_audit_author_name
_audit_author_address
'Rampal Pandey'
;NIT Uttarakhand
India
;
_audit_update_record             
;
2022-08-17 deposited with the CCDC.	2023-02-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C42 H56 N6 Ni O2'
_chemical_formula_weight         735.63

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.0649(4)
_cell_length_b                   9.0718(4)
_cell_length_c                   12.9046(6)
_cell_angle_alpha                72.8000(10)
_cell_angle_beta                 75.3860(10)
_cell_angle_gamma                73.838(2)
_cell_volume                     956.83(8)
_cell_formula_units_Z            1
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    3319
_cell_measurement_theta_min      1.681
_cell_measurement_theta_max      24.998

_exptl_crystal_description       'Block type'
_exptl_crystal_colour            'light green'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.277
_exptl_crystal_F_000             394
_exptl_transmission_factor_min   0.938
_exptl_transmission_factor_max   0.955
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    0.551
_shelx_estimated_absorpt_T_min   0.938
_shelx_estimated_absorpt_T_max   0.955
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker D8 Quest PHOTON II diffractometer'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            19780
_diffrn_reflns_av_unetI/netI     0.0288
_diffrn_reflns_av_R_equivalents  0.0431
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.681
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_full        24.998
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measured_fraction_theta_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_point_group_measured_fraction_full 0.984
_reflns_number_total             3319
_reflns_number_gt                3027
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'Apex3 v2016.9-0 (Bruker, 2016)'
_computing_cell_refinement       'SAINT V8.37A (Bruker, 2016)'
_computing_data_reduction        'SAINT V8.37A (Bruker, 2016)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Ortep-3 for windows (Farrugia, 1999)'
_computing_publication_material  'PLATON (Spek, 2003)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0572P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3319
_refine_ls_number_parameters     236
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0372
_refine_ls_R_factor_gt           0.0306
_refine_ls_wR_factor_ref         0.0909
_refine_ls_wR_factor_gt          0.0801
_refine_ls_goodness_of_fit_ref   1.126
_refine_ls_restrained_S_all      1.126
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.500000 0.500000 0.03225(13) Uani 1 2 d S . P . .
O1 O 0.44751(16) 0.62280(14) 0.60003(10) 0.0435(3) Uani 1 1 d . . . . .
N2 N 0.33471(17) 0.39143(16) 0.57273(12) 0.0352(3) Uani 1 1 d . . . . .
N1 N 0.10538(19) 0.05522(18) 0.36499(13) 0.0436(4) Uani 1 1 d . . . . .
N3 N 0.3671(2) 0.6972(2) 0.96104(13) 0.0499(4) Uani 1 1 d . . . . .
C11 C 0.2741(2) 0.3800(2) 0.67616(15) 0.0369(4) Uani 1 1 d . . . . .
C8 C 0.2799(2) 0.3061(2) 0.51740(14) 0.0348(4) Uani 1 1 d . . . . .
C5 C 0.1677(2) 0.1374(2) 0.41178(14) 0.0356(4) Uani 1 1 d . . . . .
C16 C 0.4006(2) 0.6638(2) 0.77632(15) 0.0387(4) Uani 1 1 d . . . . .
H16 H 0.450014 0.748322 0.747640 0.046 Uiso 1 1 calc R U . . .
C15 C 0.3434(2) 0.6236(2) 0.88928(14) 0.0387(4) Uani 1 1 d . . . . .
C6 C 0.2661(2) 0.0592(2) 0.48888(15) 0.0381(4) Uani 1 1 d . . . . .
H6 H 0.296448 -0.050603 0.505228 0.046 Uiso 1 1 calc R U . . .
C7 C 0.3190(2) 0.1422(2) 0.54111(15) 0.0380(4) Uani 1 1 d . . . . .
H7 H 0.382087 0.086960 0.593179 0.046 Uiso 1 1 calc R U . . .
C17 C 0.3865(2) 0.58156(19) 0.70433(14) 0.0334(4) Uani 1 1 d . . . . .
C12 C 0.3037(2) 0.4582(2) 0.74664(14) 0.0360(4) Uani 1 1 d . . . . .
C10 C 0.1319(2) 0.3037(2) 0.38731(17) 0.0455(5) Uani 1 1 d . . . . .
H10 H 0.069343 0.360463 0.335134 0.055 Uiso 1 1 calc R U . . .
C9 C 0.1881(2) 0.3848(2) 0.43955(17) 0.0444(5) Uani 1 1 d . . . . .
H9 H 0.162822 0.494821 0.421326 0.053 Uiso 1 1 calc R U . . .
C2 C 0.1577(2) -0.1152(2) 0.38143(17) 0.0459(5) Uani 1 1 d . . . . .
H2A H 0.080447 -0.155145 0.363984 0.055 Uiso 1 1 calc R U . . .
H2B H 0.162663 -0.161755 0.458845 0.055 Uiso 1 1 calc R U . . .
C13 C 0.2422(2) 0.4225(2) 0.86036(15) 0.0454(5) Uani 1 1 d . . . . .
H13 H 0.186555 0.342753 0.888923 0.054 Uiso 1 1 calc R U . . .
C3 C 0.0034(3) 0.1379(2) 0.28564(18) 0.0511(5) Uani 1 1 d . . . . .
H3A H -0.066371 0.228694 0.310083 0.061 Uiso 1 1 calc R U . . .
H3B H -0.060505 0.068091 0.285527 0.061 Uiso 1 1 calc R U . . .
C14 C 0.2608(3) 0.4997(2) 0.93046(16) 0.0475(5) Uani 1 1 d . . . . .
H14 H 0.219374 0.471295 1.005358 0.057 Uiso 1 1 calc R U . . .
C19 C 0.3108(3) 0.6504(3) 1.07981(17) 0.0555(5) Uani 1 1 d . . . . .
H19A H 0.374090 0.680208 1.117340 0.067 Uiso 1 1 calc R U . . .
H19B H 0.326238 0.536079 1.102031 0.067 Uiso 1 1 calc R U . . .
C1 C 0.3139(3) -0.1693(3) 0.31367(19) 0.0604(6) Uani 1 1 d . . . . .
H1A H 0.339817 -0.282709 0.329262 0.091 Uiso 1 1 calc R U . . .
H1B H 0.309741 -0.126509 0.236686 0.091 Uiso 1 1 calc R U . . .
H1C H 0.392091 -0.133130 0.331700 0.091 Uiso 1 1 calc R U . . .
C20 C 0.4406(3) 0.8321(3) 0.92054(19) 0.0632(6) Uani 1 1 d . . . . .
H20A H 0.527062 0.812263 0.860740 0.076 Uiso 1 1 calc R U . . .
H20B H 0.483021 0.841967 0.979427 0.076 Uiso 1 1 calc R U . . .
C18 C 0.1416(3) 0.7215(4) 1.1180(2) 0.0758(7) Uani 1 1 d . . . . .
H18A H 0.114441 0.684713 1.196647 0.114 Uiso 1 1 calc R U . . .
H18B H 0.125142 0.834708 1.098489 0.114 Uiso 1 1 calc R U . . .
H18C H 0.077201 0.690313 1.083151 0.114 Uiso 1 1 calc R U . . .
C4 C 0.0851(4) 0.1940(3) 0.1693(2) 0.0793(8) Uani 1 1 d . . . . .
H4A H 0.008878 0.247061 0.122817 0.119 Uiso 1 1 calc R U . . .
H4B H 0.146313 0.265900 0.167684 0.119 Uiso 1 1 calc R U . . .
H4C H 0.152192 0.104962 0.143077 0.119 Uiso 1 1 calc R U . . .
C21 C 0.3321(4) 0.9846(3) 0.8803(3) 0.0919(9) Uani 1 1 d . . . . .
H21A H 0.387683 1.068427 0.854833 0.138 Uiso 1 1 calc R U . . .
H21B H 0.291458 0.976953 0.820654 0.138 Uiso 1 1 calc R U . . .
H21C H 0.247380 1.006683 0.939441 0.138 Uiso 1 1 calc R U . . .
H30 H 0.196(2) 0.317(2) 0.7085(17) 0.050(6) Uiso 1 1 d . . . . .


_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 1.8383(11) . ?
Ni1 O1 1.8383(11) 2_666 ?
Ni1 N2 1.9134(14) . ?
Ni1 N2 1.9135(14) 2_666 ?
O1 C17 1.304(2) . ?
N2 C11 1.294(2) . ?
N2 C8 1.441(2) . ?
N1 C5 1.383(2) . ?
N1 C3 1.450(3) . ?
N1 C2 1.453(2) . ?
N3 C15 1.376(2) . ?
N3 C20 1.454(3) . ?
N3 C19 1.460(3) . ?
C11 C12 1.419(2) . ?
C8 C9 1.371(3) . ?
C8 C7 1.386(2) . ?
C5 C6 1.403(3) . ?
C5 C10 1.406(3) . ?
C16 C15 1.391(3) . ?
C16 C17 1.400(2) . ?
C15 C14 1.422(3) . ?
C6 C7 1.384(2) . ?
C17 C12 1.419(2) . ?
C12 C13 1.406(3) . ?
C10 C9 1.390(2) . ?
C2 C1 1.501(3) . ?
C13 C14 1.362(3) . ?
C3 C4 1.503(3) . ?
C19 C18 1.506(4) . ?
C20 C21 1.492(4) . ?

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 180.00(6) . 2_666 ?
O1 Ni1 N2 92.84(5) . . ?
O1 Ni1 N2 87.16(5) 2_666 . ?
O1 Ni1 N2 87.16(5) . 2_666 ?
O1 Ni1 N2 92.84(5) 2_666 2_666 ?
N2 Ni1 N2 180.0 . 2_666 ?
C17 O1 Ni1 126.36(11) . . ?
C11 N2 C8 116.04(15) . . ?
C11 N2 Ni1 122.23(12) . . ?
C8 N2 Ni1 121.52(11) . . ?
C5 N1 C3 121.05(15) . . ?
C5 N1 C2 120.80(15) . . ?
C3 N1 C2 117.57(15) . . ?
C15 N3 C20 121.03(17) . . ?
C15 N3 C19 121.73(17) . . ?
C20 N3 C19 117.12(16) . . ?
N2 C11 C12 126.52(17) . . ?
C9 C8 C7 118.18(16) . . ?
C9 C8 N2 120.86(15) . . ?
C7 C8 N2 120.96(16) . . ?
N1 C5 C6 121.73(16) . . ?
N1 C5 C10 121.82(16) . . ?
C6 C5 C10 116.42(15) . . ?
C15 C16 C17 122.34(16) . . ?
N3 C15 C16 122.27(17) . . ?
N3 C15 C14 119.86(17) . . ?
C16 C15 C14 117.86(16) . . ?
C7 C6 C5 121.30(16) . . ?
C6 C7 C8 121.36(17) . . ?
O1 C17 C16 118.84(15) . . ?
O1 C17 C12 122.08(15) . . ?
C16 C17 C12 119.07(16) . . ?
C13 C12 C17 117.83(16) . . ?
C13 C12 C11 120.52(16) . . ?
C17 C12 C11 121.51(16) . . ?
C9 C10 C5 121.30(17) . . ?
C8 C9 C10 121.37(17) . . ?
N1 C2 C1 114.67(18) . . ?
C14 C13 C12 122.74(18) . . ?
N1 C3 C4 115.24(19) . . ?
C13 C14 C15 120.08(17) . . ?
N3 C19 C18 115.0(2) . . ?
N3 C20 C21 113.7(2) . . ?

_refine_diff_density_max         0.365
_refine_diff_density_min         -0.256
_refine_diff_density_rms         0.093



