# Electronic Supplementary Material (ESI) for Materials Advances.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 2062677'
loop_
_audit_author_name
_audit_author_address
'Partha Roy'
;Jadavpur University
India
;
_audit_update_record             
;
2021-02-12 deposited with the CCDC.	2022-08-01 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         'C30 H31 N2 Ni O4'
_chemical_formula_sum            'C30 H31 N2 Ni O4'
_chemical_formula_weight         542.26

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'
O O 0.0106 0.0060 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.7840(8)
_cell_length_b                   4.9890(4)
_cell_length_c                   23.8099(18)
_cell_angle_alpha                90
_cell_angle_beta                 90.846(2)
_cell_angle_gamma                90
_cell_volume                     1280.87(17)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    9970
_cell_measurement_theta_min      2.53
_cell_measurement_theta_max      27.11

_exptl_crystal_description       'needle shaped'
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.406
_exptl_crystal_F_000             570
_exptl_transmission_factor_min   0.780
_exptl_transmission_factor_max   0.902
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.13
_exptl_absorpt_coefficient_mu    0.797
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_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      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   X-Ray
_diffrn_measurement_device_type  'BRUKER SMART APEX II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            29207
_diffrn_reflns_av_unetI/netI     0.0122
_diffrn_reflns_av_R_equivalents  0.0255
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         2.567
_diffrn_reflns_theta_max         27.135
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.989
_reflns_number_total             2837
_reflns_number_gt                2507
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2837
_refine_ls_number_parameters     170
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0352
_refine_ls_R_factor_gt           0.0306
_refine_ls_wR_factor_ref         0.1324
_refine_ls_wR_factor_gt          0.1203
_refine_ls_goodness_of_fit_ref   1.166
_refine_ls_restrained_S_all      1.166
_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 0.000000 0.500000 0.500000 0.04341(16) Uani 1 2 d S . P . .
O1 O -0.02791(10) 0.2719(2) 0.55845(5) 0.0596(3) Uani 1 1 d . . . . .
O2 O 0.54660(18) 1.0239(3) 0.37167(9) 0.0689(5) Uani 1 1 d . . . . .
H16 H 0.595436 0.953388 0.350127 0.103 Uiso 0.5 1 calc R U P . .
N1 N 0.14357(11) 0.6479(2) 0.53633(5) 0.0455(3) Uani 1 1 d . . . . .
C13 C 0.30899(14) 0.7369(3) 0.46807(7) 0.0539(4) Uani 1 1 d . . . . .
H10 H 0.264008 0.624682 0.441456 0.065 Uiso 1 1 calc R U . . .
H11 H 0.366699 0.623474 0.488761 0.065 Uiso 1 1 calc R U . . .
C11 C 0.18770(15) 0.5757(4) 0.58497(7) 0.0478(3) Uani 1 1 d . . . . .
H7 H 0.258250 0.665682 0.597667 0.057 Uiso 1 1 calc R U . . .
C6 C 0.20048(13) 0.3158(3) 0.67461(6) 0.0468(3) Uani 1 1 d . . . . .
C14 C 0.38181(18) 0.9486(4) 0.43590(8) 0.0535(4) Uani 1 1 d . . . . .
H12 H 0.324922 1.053849 0.412939 0.064 Uiso 1 1 calc R U . . .
H13 H 0.422465 1.068629 0.462406 0.064 Uiso 1 1 calc R U . . .
C1 C 0.14028(13) 0.3740(3) 0.62116(6) 0.0456(3) Uani 1 1 d . . . . .
C2 C 0.03372(13) 0.2317(3) 0.60493(6) 0.0487(3) Uani 1 1 d . . . . .
C5 C 0.15275(14) 0.1113(3) 0.70907(6) 0.0500(4) Uani 1 1 d . . . . .
C12 C 0.21825(14) 0.8589(3) 0.50860(6) 0.0497(3) Uani 1 1 d . . . . .
H9 H 0.263312 0.961107 0.536910 0.060 Uiso 1 1 calc R U . . .
H8 H 0.163381 0.980755 0.488471 0.060 Uiso 1 1 calc R U . . .
C3 C -0.0128(2) 0.0278(3) 0.64099(10) 0.0579(5) Uani 1 1 d . . . . .
H1 H -0.083935 -0.066197 0.630549 0.069 Uiso 1 1 calc R U . . .
C4 C 0.0458(2) -0.0304(3) 0.69040(10) 0.0576(5) Uani 1 1 d . . . . .
H2 H 0.014821 -0.167407 0.712667 0.069 Uiso 1 1 calc R U . . .
C7 C 0.3062(2) 0.4568(4) 0.69531(9) 0.0575(4) Uani 1 1 d . . . . .
H6 H 0.340318 0.592801 0.673740 0.069 Uiso 1 1 calc R U . . .
C10 C 0.2100(2) 0.0531(4) 0.76159(9) 0.0615(5) Uani 1 1 d . . . . .
H3 H 0.178287 -0.083569 0.783706 0.074 Uiso 1 1 calc R U . . .
C9 C 0.31010(17) 0.1926(4) 0.78017(8) 0.0663(5) Uani 1 1 d . . . . .
H4 H 0.346114 0.153670 0.814955 0.080 Uiso 1 1 calc R U . . .
C15 C 0.47719(17) 0.8230(4) 0.39912(9) 0.0690(5) Uani 1 1 d . . . . .
H15 H 0.532389 0.711969 0.421711 0.083 Uiso 1 1 calc R U . . .
H14 H 0.436584 0.709348 0.371371 0.083 Uiso 1 1 calc R U . . .
C8 C 0.35885(18) 0.3957(4) 0.74666(8) 0.0655(5) Uani 1 1 d . . . . .
H5 H 0.427948 0.490992 0.759283 0.079 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 1.8261(11) . ?
Ni1 O1 1.8261(11) 3_566 ?
Ni1 N1 1.9106(12) 3_566 ?
Ni1 N1 1.9106(12) . ?
O1 C2 1.2981(18) . ?
O2 C15 1.417(2) . ?
O2 H16 0.8200 . ?
N1 C11 1.297(2) . ?
N1 C12 1.4859(17) . ?
C13 C12 1.512(2) . ?
C13 C14 1.529(2) . ?
C13 H10 0.9700 . ?
C13 H11 0.9700 . ?
C11 C1 1.425(2) . ?
C11 H7 0.9300 . ?
C6 C5 1.411(2) . ?
C6 C7 1.422(3) . ?
C6 C1 1.449(2) . ?
C14 C15 1.498(3) . ?
C14 H12 0.9700 . ?
C14 H13 0.9700 . ?
C1 C2 1.400(2) . ?
C2 C3 1.427(2) . ?
C5 C10 1.417(2) . ?
C5 C4 1.419(3) . ?
C12 H9 0.9700 . ?
C12 H8 0.9700 . ?
C3 C4 1.359(3) . ?
C3 H1 0.9300 . ?
C4 H2 0.9300 . ?
C7 C8 1.375(3) . ?
C7 H6 0.9300 . ?
C10 C9 1.353(3) . ?
C10 H3 0.9300 . ?
C9 C8 1.397(3) . ?
C9 H4 0.9300 . ?
C15 H15 0.9700 . ?
C15 H14 0.9700 . ?
C8 H5 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 O1 180.00(5) . 3_566 ?
O1 Ni1 N1 87.86(5) . 3_566 ?
O1 Ni1 N1 92.14(5) 3_566 3_566 ?
O1 Ni1 N1 92.14(5) . . ?
O1 Ni1 N1 87.86(5) 3_566 . ?
N1 Ni1 N1 180.0 3_566 . ?
C2 O1 Ni1 131.13(10) . . ?
C15 O2 H16 109.5 . . ?
C11 N1 C12 113.55(12) . . ?
C11 N1 Ni1 125.53(11) . . ?
C12 N1 Ni1 120.89(9) . . ?
C12 C13 C14 112.55(13) . . ?
C12 C13 H10 109.1 . . ?
C14 C13 H10 109.1 . . ?
C12 C13 H11 109.1 . . ?
C14 C13 H11 109.1 . . ?
H10 C13 H11 107.8 . . ?
N1 C11 C1 127.31(15) . . ?
N1 C11 H7 116.3 . . ?
C1 C11 H7 116.3 . . ?
C5 C6 C7 116.98(15) . . ?
C5 C6 C1 119.52(14) . . ?
C7 C6 C1 123.50(14) . . ?
C15 C14 C13 111.46(14) . . ?
C15 C14 H12 109.3 . . ?
C13 C14 H12 109.3 . . ?
C15 C14 H13 109.3 . . ?
C13 C14 H13 109.3 . . ?
H12 C14 H13 108.0 . . ?
C2 C1 C11 119.45(14) . . ?
C2 C1 C6 119.74(13) . . ?
C11 C1 C6 120.81(14) . . ?
O1 C2 C1 124.40(13) . . ?
O1 C2 C3 116.29(15) . . ?
C1 C2 C3 119.31(15) . . ?
C6 C5 C10 120.22(16) . . ?
C6 C5 C4 118.68(15) . . ?
C10 C5 C4 121.09(17) . . ?
N1 C12 C13 111.00(12) . . ?
N1 C12 H9 109.4 . . ?
C13 C12 H9 109.4 . . ?
N1 C12 H8 109.4 . . ?
C13 C12 H8 109.4 . . ?
H9 C12 H8 108.0 . . ?
C4 C3 C2 120.70(19) . . ?
C4 C3 H1 119.7 . . ?
C2 C3 H1 119.7 . . ?
C3 C4 C5 122.02(16) . . ?
C3 C4 H2 119.0 . . ?
C5 C4 H2 119.0 . . ?
C8 C7 C6 121.14(18) . . ?
C8 C7 H6 119.4 . . ?
C6 C7 H6 119.4 . . ?
C9 C10 C5 121.24(18) . . ?
C9 C10 H3 119.4 . . ?
C5 C10 H3 119.4 . . ?
C10 C9 C8 119.42(16) . . ?
C10 C9 H4 120.3 . . ?
C8 C9 H4 120.3 . . ?
O2 C15 C14 110.21(16) . . ?
O2 C15 H15 109.6 . . ?
C14 C15 H15 109.6 . . ?
O2 C15 H14 109.6 . . ?
C14 C15 H14 109.6 . . ?
H15 C15 H14 108.1 . . ?
C7 C8 C9 120.99(19) . . ?
C7 C8 H5 119.5 . . ?
C9 C8 H5 119.5 . . ?

_refine_diff_density_max         0.240
_refine_diff_density_min         -0.240
_refine_diff_density_rms         0.037



# start Validation Reply Form
_vrf_PLAT420_shelx               
;
PROBLEM:D-H Without Acceptor O2 --H16 . Please Check
RESPONSE: Position of the H atom could not be assigned after repeated refinements.
;

####################################################################### 
# 
# 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_shelx_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2062678'
loop_
_audit_author_name
_audit_author_address
'Partha Roy'
;Jadavpur University
India
;
_audit_update_record             
;
2021-04-28 deposited with the CCDC.	2022-08-01 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         'C32 H36 N2 Ni O4'
_chemical_formula_sum            'C32 H36 N2 Ni O4'
_chemical_formula_weight         571.32

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'
O O 0.0106 0.0060 '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'

_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                   4.9186(4)
_cell_length_b                   16.7080(14)
_cell_length_c                   16.9064(14)
_cell_angle_alpha                86.436(3)
_cell_angle_beta                 84.966(2)
_cell_angle_gamma                89.509(2)
_cell_volume                     1381.3(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    9810
_cell_measurement_theta_min      2.65
_cell_measurement_theta_max      27.25

_exptl_crystal_description       'needle shaped'
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.374
_exptl_crystal_F_000             604
_exptl_transmission_factor_min   0.815
_exptl_transmission_factor_max   0.915
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.12
_exptl_absorpt_coefficient_mu    0.743
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_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      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   X-Ray
_diffrn_measurement_device_type  'BRUKER SMART APEX II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            70198
_diffrn_reflns_av_unetI/netI     0.0135
_diffrn_reflns_av_R_equivalents  0.0307
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.659
_diffrn_reflns_theta_max         27.250
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measured_fraction_theta_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_point_group_measured_fraction_full 0.982
_reflns_number_total             6202
_reflns_number_gt                5565
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0648P)²+0.3415P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6202
_refine_ls_number_parameters     357
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0348
_refine_ls_R_factor_gt           0.0320
_refine_ls_wR_factor_ref         0.1024
_refine_ls_wR_factor_gt          0.0982
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      1.022
_refine_ls_shift/su_max          0.001
_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 0.000000 1.000000 1.000000 0.03888(9) Uani 1 2 d S . P . .
Ni2 Ni 0.000000 0.500000 0.500000 0.03996(9) Uani 1 2 d S . P . .
O1 O 0.2395(2) 0.99127(7) 1.07648(7) 0.0513(3) Uani 1 1 d . . . . .
O3 O -0.1809(3) 0.42829(7) 0.44707(7) 0.0562(3) Uani 1 1 d . . . . .
N1 N 0.0201(2) 0.88736(8) 0.98458(7) 0.0401(3) Uani 1 1 d . . . . .
O4 O 0.5581(3) 0.89349(10) 0.51426(9) 0.0719(4) Uani 1 1 d . . . . .
H36 H 0.407545 0.897561 0.538704 0.108 Uiso 1 1 calc R U . . .
N2 N 0.2169(3) 0.53566(7) 0.40539(8) 0.0425(3) Uani 1 1 d . . . . .
C26 C 0.0032(3) 0.45423(9) 0.31303(9) 0.0439(3) Uani 1 1 d . . . . .
O2 O 0.0327(4) 0.93796(13) 0.58011(9) 0.0830(5) Uani 1 1 d . . . . .
H18 H -0.036649 0.902845 0.556755 0.125 Uiso 1 1 calc R U . . .
C11 C 0.1678(3) 0.83619(9) 1.02267(9) 0.0424(3) Uani 1 1 d . . . . .
H7 H 0.154350 0.782982 1.010324 0.051 Uiso 1 1 calc R U . . .
C25 C -0.1738(3) 0.41590(9) 0.37173(10) 0.0465(3) Uani 1 1 d . . . . .
C12 C -0.1380(3) 0.85182(9) 0.92496(8) 0.0428(3) Uani 1 1 d . . . . .
H9 H -0.318557 0.875804 0.926728 0.051 Uiso 1 1 calc R U . . .
H8 H -0.159182 0.794750 0.938168 0.051 Uiso 1 1 calc R U . . .
C29 C 0.2955(3) 0.68140(9) 0.40112(11) 0.0515(4) Uani 1 1 d . . . . .
H29 H 0.133793 0.681920 0.438313 0.062 Uiso 1 1 calc R U . . .
H28 H 0.238044 0.691550 0.347974 0.062 Uiso 1 1 calc R U . . .
C13 C 0.0011(3) 0.86478(10) 0.84166(9) 0.0476(3) Uani 1 1 d . . . . .
H10 H 0.180886 0.840285 0.839834 0.057 Uiso 1 1 calc R U . . .
H11 H 0.024333 0.921842 0.828790 0.057 Uiso 1 1 calc R U . . .
C10 C 0.3488(3) 0.85179(9) 1.08133(8) 0.0412(3) Uani 1 1 d . . . . .
C27 C 0.1936(3) 0.51115(9) 0.33484(10) 0.0455(3) Uani 1 1 d . . . . .
H25 H 0.314364 0.533164 0.294015 0.055 Uiso 1 1 calc R U . . .
C17 C -0.0039(3) 0.43520(9) 0.23061(10) 0.0472(3) Uani 1 1 d . . . . .
C30 C 0.4844(3) 0.74845(10) 0.41848(11) 0.0490(4) Uani 1 1 d . . . . .
H30 H 0.532282 0.740430 0.472866 0.059 Uiso 1 1 calc R U . . .
H31 H 0.651304 0.745986 0.383584 0.059 Uiso 1 1 calc R U . . .
C8 C 0.5455(4) 0.94514(11) 1.16588(10) 0.0535(4) Uani 1 1 d . . . . .
H6 H 0.558157 0.996866 1.182585 0.064 Uiso 1 1 calc R U . . .
C7 C 0.6924(4) 0.88526(12) 1.19893(10) 0.0568(4) Uani 1 1 d . . . . .
H5 H 0.804827 0.896795 1.238168 0.068 Uiso 1 1 calc R U . . .
C9 C 0.3698(3) 0.92949(10) 1.10512(9) 0.0437(3) Uani 1 1 d . . . . .
C28 C 0.4261(3) 0.59911(9) 0.40705(10) 0.0460(3) Uani 1 1 d . . . . .
H26 H 0.564251 0.594270 0.362986 0.055 Uiso 1 1 calc R U . . .
H27 H 0.514426 0.592303 0.456128 0.055 Uiso 1 1 calc R U . . .
C24 C -0.3645(4) 0.35876(11) 0.35005(11) 0.0590(4) Uani 1 1 d . . . . .
H24 H -0.483422 0.333065 0.389169 0.071 Uiso 1 1 calc R U . . .
C6 C 0.6807(3) 0.80583(11) 1.17580(9) 0.0498(4) Uani 1 1 d . . . . .
C1 C 0.5085(3) 0.78756(10) 1.11605(9) 0.0450(3) Uani 1 1 d . . . . .
C31 C 0.3564(4) 0.83077(10) 0.40707(12) 0.0557(4) Uani 1 1 d . . . . .
H32 H 0.180547 0.831255 0.437874 0.067 Uiso 1 1 calc R U . . .
H33 H 0.324882 0.840643 0.351463 0.067 Uiso 1 1 calc R U . . .
C2 C 0.5096(4) 0.70780(11) 1.09309(12) 0.0570(4) Uani 1 1 d . . . . .
H1 H 0.401124 0.694245 1.053609 0.068 Uiso 1 1 calc R U . . .
C22 C -0.1961(4) 0.37835(10) 0.21163(11) 0.0531(4) Uani 1 1 d . . . . .
C14 C -0.1613(4) 0.82936(12) 0.77996(10) 0.0598(4) Uani 1 1 d . . . . .
H13 H -0.344128 0.851777 0.784875 0.072 Uiso 1 1 calc R U . . .
H12 H -0.177168 0.772056 0.792514 0.072 Uiso 1 1 calc R U . . .
C32 C 0.5293(4) 0.89789(11) 0.43163(13) 0.0633(5) Uani 1 1 d . . . . .
H35 H 0.708728 0.895769 0.403006 0.076 Uiso 1 1 calc R U . . .
H34 H 0.446665 0.948924 0.416757 0.076 Uiso 1 1 calc R U . . .
C5 C 0.8401(4) 0.74450(13) 1.21018(11) 0.0638(5) Uani 1 1 d . . . . .
H4 H 0.952285 0.756746 1.249230 0.077 Uiso 1 1 calc R U . . .
C23 C -0.3735(4) 0.34177(11) 0.27320(12) 0.0616(5) Uani 1 1 d . . . . .
H23 H -0.500642 0.304808 0.260525 0.074 Uiso 1 1 calc R U . . .
C18 C 0.1678(4) 0.46986(13) 0.16741(12) 0.0637(5) Uani 1 1 d . . . . .
H19 H 0.295793 0.507568 0.177909 0.076 Uiso 1 1 calc R U . . .
C21 C -0.2092(5) 0.35952(12) 0.13143(12) 0.0668(5) Uani 1 1 d . . . . .
H22 H -0.337583 0.322745 0.119139 0.080 Uiso 1 1 calc R U . . .
C4 C 0.8331(4) 0.66824(14) 1.18758(13) 0.0701(5) Uani 1 1 d . . . . .
H3 H 0.937433 0.628518 1.211533 0.084 Uiso 1 1 calc R U . . .
C3 C 0.6682(4) 0.64955(13) 1.12797(13) 0.0655(5) Uani 1 1 d . . . . .
H2 H 0.665527 0.597407 1.111766 0.079 Uiso 1 1 calc R U . . .
C20 C -0.0373(6) 0.39436(15) 0.07240(13) 0.0741(6) Uani 1 1 d . . . . .
H21 H -0.046459 0.381192 0.020058 0.089 Uiso 1 1 calc R U . . .
C19 C 0.1524(5) 0.44979(15) 0.09062(13) 0.0736(6) Uani 1 1 d . . . . .
H20 H 0.270694 0.473627 0.050172 0.088 Uiso 1 1 calc R U . . .
C15 C -0.0458(5) 0.84272(14) 0.69375(12) 0.0708(5) Uani 1 1 d . . . . .
H14 H 0.140253 0.822706 0.688757 0.085 Uiso 1 1 calc R U . . .
H15 H -0.151672 0.811791 0.660752 0.085 Uiso 1 1 calc R U . . .
C16 C -0.0468(6) 0.92708(16) 0.66386(13) 0.0807(6) Uani 1 1 d . . . . .
H17 H -0.228576 0.949010 0.674569 0.097 Uiso 1 1 calc R U . . .
H16 H 0.076906 0.956946 0.692521 0.097 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 1.8226(11) . ?
Ni1 O1 1.8226(11) 2_577 ?
Ni1 N1 1.9164(13) . ?
Ni1 N1 1.9164(13) 2_577 ?
Ni2 O3 1.8219(11) . ?
Ni2 O3 1.8220(11) 2_566 ?
Ni2 N2 1.9092(14) . ?
Ni2 N2 1.9092(13) 2_566 ?
O1 C9 1.3007(19) . ?
O3 C25 1.3005(19) . ?
N1 C11 1.295(2) . ?
N1 C12 1.4810(18) . ?
O4 C32 1.414(3) . ?
O4 H36 0.8200 . ?
N2 C27 1.300(2) . ?
N2 C28 1.4868(18) . ?
C26 C25 1.390(2) . ?
C26 C27 1.427(2) . ?
C26 C17 1.452(2) . ?
O2 C16 1.436(3) . ?
O2 H18 0.8200 . ?
C11 C10 1.426(2) . ?
C11 H7 0.9300 . ?
C25 C24 1.430(2) . ?
C12 C13 1.515(2) . ?
C12 H9 0.9700 . ?
C12 H8 0.9700 . ?
C29 C28 1.514(2) . ?
C29 C30 1.520(2) . ?
C29 H29 0.9700 . ?
C29 H28 0.9700 . ?
C13 C14 1.519(2) . ?
C13 H10 0.9700 . ?
C13 H11 0.9700 . ?
C10 C9 1.390(2) . ?
C10 C1 1.449(2) . ?
C27 H25 0.9300 . ?
C17 C18 1.401(3) . ?
C17 C22 1.416(2) . ?
C30 C31 1.516(2) . ?
C30 H30 0.9700 . ?
C30 H31 0.9700 . ?
C8 C7 1.351(3) . ?
C8 C9 1.436(2) . ?
C8 H6 0.9300 . ?
C7 C6 1.410(3) . ?
C7 H5 0.9300 . ?
C28 H26 0.9700 . ?
C28 H27 0.9700 . ?
C24 C23 1.352(3) . ?
C24 H24 0.9300 . ?
C6 C5 1.412(2) . ?
C6 C1 1.423(2) . ?
C1 C2 1.411(3) . ?
C31 C32 1.513(2) . ?
C31 H32 0.9700 . ?
C31 H33 0.9700 . ?
C2 C3 1.378(3) . ?
C2 H1 0.9300 . ?
C22 C23 1.410(3) . ?
C22 C21 1.418(2) . ?
C14 C15 1.521(3) . ?
C14 H13 0.9700 . ?
C14 H12 0.9700 . ?
C32 H35 0.9700 . ?
C32 H34 0.9700 . ?
C5 C4 1.354(3) . ?
C5 H4 0.9300 . ?
C23 H23 0.9300 . ?
C18 C19 1.370(3) . ?
C18 H19 0.9300 . ?
C21 C20 1.356(3) . ?
C21 H22 0.9300 . ?
C4 C3 1.399(3) . ?
C4 H3 0.9300 . ?
C3 H2 0.9300 . ?
C20 C19 1.387(3) . ?
C20 H21 0.9300 . ?
C19 H20 0.9300 . ?
C15 C16 1.468(3) . ?
C15 H14 0.9700 . ?
C15 H15 0.9700 . ?
C16 H17 0.9700 . ?
C16 H16 0.9700 . ?

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 180.0 . 2_577 ?
O1 Ni1 N1 92.13(5) . . ?
O1 Ni1 N1 87.87(5) 2_577 . ?
O1 Ni1 N1 87.87(5) . 2_577 ?
O1 Ni1 N1 92.13(5) 2_577 2_577 ?
N1 Ni1 N1 180.00(7) . 2_577 ?
O3 Ni2 O3 180.0 . 2_566 ?
O3 Ni2 N2 91.99(5) . . ?
O3 Ni2 N2 88.02(5) 2_566 . ?
O3 Ni2 N2 88.02(5) . 2_566 ?
O3 Ni2 N2 91.98(5) 2_566 2_566 ?
N2 Ni2 N2 180.0 . 2_566 ?
C9 O1 Ni1 131.02(10) . . ?
C25 O3 Ni2 131.20(11) . . ?
C11 N1 C12 114.09(13) . . ?
C11 N1 Ni1 125.13(10) . . ?
C12 N1 Ni1 120.77(10) . . ?
C32 O4 H36 109.5 . . ?
C27 N2 C28 113.74(14) . . ?
C27 N2 Ni2 125.41(11) . . ?
C28 N2 Ni2 120.80(10) . . ?
C25 C26 C27 119.38(14) . . ?
C25 C26 C17 119.94(14) . . ?
C27 C26 C17 120.67(15) . . ?
C16 O2 H18 109.5 . . ?
N1 C11 C10 127.68(14) . . ?
N1 C11 H7 116.2 . . ?
C10 C11 H7 116.2 . . ?
O3 C25 C26 124.45(14) . . ?
O3 C25 C24 116.06(16) . . ?
C26 C25 C24 119.49(15) . . ?
N1 C12 C13 111.66(12) . . ?
N1 C12 H9 109.3 . . ?
C13 C12 H9 109.3 . . ?
N1 C12 H8 109.3 . . ?
C13 C12 H8 109.3 . . ?
H9 C12 H8 107.9 . . ?
C28 C29 C30 113.35(13) . . ?
C28 C29 H29 108.9 . . ?
C30 C29 H29 108.9 . . ?
C28 C29 H28 108.9 . . ?
C30 C29 H28 108.9 . . ?
H29 C29 H28 107.7 . . ?
C12 C13 C14 112.03(13) . . ?
C12 C13 H10 109.2 . . ?
C14 C13 H10 109.2 . . ?
C12 C13 H11 109.2 . . ?
C14 C13 H11 109.2 . . ?
H10 C13 H11 107.9 . . ?
C9 C10 C11 119.16(14) . . ?
C9 C10 C1 120.24(14) . . ?
C11 C10 C1 120.60(14) . . ?
N2 C27 C26 127.26(16) . . ?
N2 C27 H25 116.4 . . ?
C26 C27 H25 116.4 . . ?
C18 C17 C22 116.99(16) . . ?
C18 C17 C26 124.21(16) . . ?
C22 C17 C26 118.79(16) . . ?
C31 C30 C29 112.54(14) . . ?
C31 C30 H30 109.1 . . ?
C29 C30 H30 109.1 . . ?
C31 C30 H31 109.1 . . ?
C29 C30 H31 109.1 . . ?
H30 C30 H31 107.8 . . ?
C7 C8 C9 120.47(17) . . ?
C7 C8 H6 119.8 . . ?
C9 C8 H6 119.8 . . ?
C8 C7 C6 122.05(16) . . ?
C8 C7 H5 119.0 . . ?
C6 C7 H5 119.0 . . ?
O1 C9 C10 124.83(14) . . ?
O1 C9 C8 115.74(15) . . ?
C10 C9 C8 119.43(15) . . ?
N2 C28 C29 110.42(12) . . ?
N2 C28 H26 109.6 . . ?
C29 C28 H26 109.6 . . ?
N2 C28 H27 109.6 . . ?
C29 C28 H27 109.6 . . ?
H26 C28 H27 108.1 . . ?
C23 C24 C25 120.58(18) . . ?
C23 C24 H24 119.7 . . ?
C25 C24 H24 119.7 . . ?
C7 C6 C5 121.03(17) . . ?
C7 C6 C1 119.37(15) . . ?
C5 C6 C1 119.60(18) . . ?
C2 C1 C6 117.38(16) . . ?
C2 C1 C10 124.17(15) . . ?
C6 C1 C10 118.43(15) . . ?
C30 C31 C32 113.52(16) . . ?
C30 C31 H32 108.9 . . ?
C32 C31 H32 108.9 . . ?
C30 C31 H33 108.9 . . ?
C32 C31 H33 108.9 . . ?
H32 C31 H33 107.7 . . ?
C3 C2 C1 121.35(19) . . ?
C3 C2 H1 119.3 . . ?
C1 C2 H1 119.3 . . ?
C23 C22 C17 119.13(15) . . ?
C23 C22 C21 121.04(17) . . ?
C17 C22 C21 119.83(18) . . ?
C13 C14 C15 116.18(16) . . ?
C13 C14 H13 108.2 . . ?
C15 C14 H13 108.2 . . ?
C13 C14 H12 108.2 . . ?
C15 C14 H12 108.2 . . ?
H13 C14 H12 107.4 . . ?
O4 C32 C31 112.65(16) . . ?
O4 C32 H35 109.1 . . ?
C31 C32 H35 109.1 . . ?
O4 C32 H34 109.1 . . ?
C31 C32 H34 109.1 . . ?
H35 C32 H34 107.8 . . ?
C4 C5 C6 121.48(19) . . ?
C4 C5 H4 119.3 . . ?
C6 C5 H4 119.3 . . ?
C24 C23 C22 122.05(16) . . ?
C24 C23 H23 119.0 . . ?
C22 C23 H23 119.0 . . ?
C19 C18 C17 121.9(2) . . ?
C19 C18 H19 119.1 . . ?
C17 C18 H19 119.1 . . ?
C20 C21 C22 120.94(19) . . ?
C20 C21 H22 119.5 . . ?
C22 C21 H22 119.5 . . ?
C5 C4 C3 119.63(18) . . ?
C5 C4 H3 120.2 . . ?
C3 C4 H3 120.2 . . ?
C2 C3 C4 120.5(2) . . ?
C2 C3 H2 119.7 . . ?
C4 C3 H2 119.7 . . ?
C21 C20 C19 119.53(19) . . ?
C21 C20 H21 120.2 . . ?
C19 C20 H21 120.2 . . ?
C18 C19 C20 120.8(2) . . ?
C18 C19 H20 119.6 . . ?
C20 C19 H20 119.6 . . ?
C16 C15 C14 113.66(18) . . ?
C16 C15 H14 108.8 . . ?
C14 C15 H14 108.8 . . ?
C16 C15 H15 108.8 . . ?
C14 C15 H15 108.8 . . ?
H14 C15 H15 107.7 . . ?
O2 C16 C15 113.1(2) . . ?
O2 C16 H17 109.0 . . ?
C15 C16 H17 109.0 . . ?
O2 C16 H16 109.0 . . ?
C15 C16 H16 109.0 . . ?
H17 C16 H16 107.8 . . ?

_refine_diff_density_max         0.438
_refine_diff_density_min         -0.240
_refine_diff_density_rms         0.040



####################################################################### 
# 
# 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_shelx_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2062679'
loop_
_audit_author_name
_audit_author_address
'Partha Roy'
;Jadavpur University
India
;
_audit_update_record             
;
2021-04-28 deposited with the CCDC.	2022-08-01 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         'C34 H40 N2 Ni O4'
_chemical_formula_sum            'C34 H40 N2 Ni O4'
_chemical_formula_weight         599.39

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'
O O 0.0106 0.0060 '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'

_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                   5.1838(7)
_cell_length_b                   16.905(2)
_cell_length_c                   17.141(2)
_cell_angle_alpha                84.192(5)
_cell_angle_beta                 87.843(4)
_cell_angle_gamma                89.703(4)
_cell_volume                     1493.3(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    9974
_cell_measurement_theta_min      2.39
_cell_measurement_theta_max      27.00

_exptl_crystal_description       'needle shaped'
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.333
_exptl_crystal_F_000             636
_exptl_transmission_factor_min   0.787
_exptl_transmission_factor_max   0.895
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.16
_exptl_absorpt_coefficient_mu    0.690
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_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      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   X-Ray
_diffrn_measurement_device_type  'BRUKER SMART APEX II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            78729
_diffrn_reflns_av_unetI/netI     0.0170
_diffrn_reflns_av_R_equivalents  0.0368
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.390
_diffrn_reflns_theta_max         27.125
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             6626
_reflns_number_gt                5259
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.1000P)²+0.5000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6626
_refine_ls_number_parameters     375
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0498
_refine_ls_R_factor_gt           0.0350
_refine_ls_wR_factor_ref         0.1397
_refine_ls_wR_factor_gt          0.1078
_refine_ls_goodness_of_fit_ref   0.925
_refine_ls_restrained_S_all      0.925
_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 0.000000 1.000000 0.04339(12) Uani 1 2 d S . P . .
Ni2 Ni 0.500000 0.500000 0.500000 0.04458(12) Uani 1 2 d S . P . .
O3 O 0.2420(3) 0.50823(9) 0.42980(9) 0.0559(4) Uani 1 1 d . . . . .
O1 O 0.3225(3) -0.06969(9) 0.94696(9) 0.0550(4) Uani 1 1 d . . . . .
N1 N 0.7175(3) 0.03088(10) 0.90929(11) 0.0469(4) Uani 1 1 d . . . . .
N2 N 0.4857(3) 0.61188(10) 0.51119(9) 0.0469(4) Uani 1 1 d . . . . .
O2 O 0.6872(6) 0.47135(13) 0.90801(17) 0.1085(9) Uani 1 1 d . . . . .
H20 H 0.655364 0.516291 0.919790 0.163 Uiso 1 1 calc R U . . .
O4 O 0.4833(6) 0.60388(12) 0.95509(12) 0.0985(8) Uani 1 1 d . . . . .
H40 H 0.431752 0.595281 1.000964 0.148 Uiso 1 1 calc R U . . .
C28 C 0.3342(4) 0.66253(13) 0.47410(12) 0.0505(5) Uani 1 1 d . . . . .
H27 H 0.351338 0.715246 0.484175 0.061 Uiso 1 1 calc R U . . .
C8 C 0.1345(5) -0.13317(13) 0.84913(14) 0.0559(5) Uani 1 1 d . . . . .
H6 H 0.014691 -0.156474 0.886098 0.067 Uiso 1 1 calc R U . . .
C24 C -0.2367(5) 0.61234(17) 0.31600(14) 0.0624(6) Uani 1 1 d . . . . .
H25 H -0.362458 0.600170 0.281832 0.075 Uiso 1 1 calc R U . . .
C23 C -0.2088(4) 0.69209(16) 0.33234(13) 0.0587(6) Uani 1 1 d . . . . .
C1 C 0.4949(4) -0.06305(13) 0.73566(13) 0.0514(5) Uani 1 1 d . . . . .
C32 C 0.5033(5) 0.66244(15) 0.79045(13) 0.0571(5) Uani 1 1 d . . . . .
H34 H 0.328621 0.682089 0.783748 0.068 Uiso 1 1 calc R U . . .
H35 H 0.492746 0.605836 0.806604 0.068 Uiso 1 1 calc R U . . .
C7 C 0.1250(5) -0.14906(14) 0.77356(15) 0.0594(6) Uani 1 1 d . . . . .
H5 H -0.002349 -0.183038 0.759755 0.071 Uiso 1 1 calc R U . . .
C16 C 1.0546(6) 0.38961(16) 0.89648(19) 0.0737(7) Uani 1 1 d . . . . .
H17 H 1.075438 0.383238 0.952768 0.088 Uiso 1 1 calc R U . . .
H16 H 1.224898 0.387568 0.871305 0.088 Uiso 1 1 calc R U . . .
C33 C 0.6214(5) 0.70286(16) 0.85508(13) 0.0601(6) Uani 1 1 d . . . . .
H37 H 0.798659 0.685133 0.860652 0.072 Uiso 1 1 calc R U . . .
H36 H 0.623728 0.759832 0.840608 0.072 Uiso 1 1 calc R U . . .
C6 C 0.3034(5) -0.11549(14) 0.71457(14) 0.0567(5) Uani 1 1 d . . . . .
C34 C 0.4766(5) 0.68570(14) 0.93227(14) 0.0609(6) Uani 1 1 d . . . . .
H39 H 0.554682 0.714236 0.971667 0.073 Uiso 1 1 calc R U . . .
H38 H 0.299072 0.703336 0.927413 0.073 Uiso 1 1 calc R U . . .
C2 C 0.6682(5) -0.03149(17) 0.67539(15) 0.0676(6) Uani 1 1 d . . . . .
H1 H 0.796997 0.002966 0.687259 0.081 Uiso 1 1 calc R U . . .
C19 C -0.0015(6) 0.79079(17) 0.40161(18) 0.0700(7) Uani 1 1 d . . . . .
H21 H 0.120853 0.804967 0.435981 0.084 Uiso 1 1 calc R U . . .
C13 C 0.8172(4) 0.17364(13) 0.89027(15) 0.0554(5) Uani 1 1 d . . . . .
H10 H 0.770949 0.178574 0.835682 0.067 Uiso 1 1 calc R U . . .
H11 H 0.660799 0.180092 0.921882 0.067 Uiso 1 1 calc R U . . .
C30 C 0.5136(5) 0.63556(15) 0.64931(12) 0.0549(5) Uani 1 1 d . . . . .
H30 H 0.339809 0.656828 0.645813 0.066 Uiso 1 1 calc R U . . .
H31 H 0.499934 0.579035 0.665520 0.066 Uiso 1 1 calc R U . . .
C27 C 0.1436(4) 0.64702(13) 0.41948(12) 0.0502(5) Uani 1 1 d . . . . .
C29 C 0.6466(4) 0.64713(13) 0.56849(12) 0.0506(5) Uani 1 1 d . . . . .
H28 H 0.671271 0.703405 0.552743 0.061 Uiso 1 1 calc R U . . .
H29 H 0.814825 0.621711 0.569893 0.061 Uiso 1 1 calc R U . . .
C12 C 0.9253(4) 0.09079(12) 0.91147(14) 0.0496(5) Uani 1 1 d . . . . .
H8 H 1.064716 0.080260 0.874568 0.060 Uiso 1 1 calc R U . . .
H9 H 0.994020 0.087322 0.963565 0.060 Uiso 1 1 calc R U . . .
C9 C 0.3266(4) -0.08093(11) 0.87305(13) 0.0475(4) Uani 1 1 d . . . . .
C15 C 0.8958(5) 0.32113(14) 0.87415(15) 0.0581(6) Uani 1 1 d . . . . .
H14 H 0.886472 0.325289 0.817472 0.070 Uiso 1 1 calc R U . . .
H15 H 0.721513 0.325666 0.895879 0.070 Uiso 1 1 calc R U . . .
C26 C 0.1095(4) 0.56911(14) 0.40151(12) 0.0493(5) Uani 1 1 d . . . . .
C14 C 1.0026(5) 0.23945(14) 0.90241(15) 0.0561(5) Uani 1 1 d . . . . .
H12 H 1.164469 0.230985 0.874175 0.067 Uiso 1 1 calc R U . . .
H13 H 1.037481 0.237754 0.957761 0.067 Uiso 1 1 calc R U . . .
C10 C 0.5039(4) -0.04543(12) 0.81671(13) 0.0479(4) Uani 1 1 d . . . . .
C31 C 0.6511(5) 0.67482(15) 0.71150(12) 0.0551(5) Uani 1 1 d . . . . .
H32 H 0.667833 0.731316 0.695516 0.066 Uiso 1 1 calc R U . . .
H33 H 0.823169 0.652610 0.716770 0.066 Uiso 1 1 calc R U . . .
C18 C -0.0172(4) 0.71080(15) 0.38536(13) 0.0552(5) Uani 1 1 d . . . . .
C11 C 0.6935(4) 0.00699(12) 0.84033(13) 0.0495(5) Uani 1 1 d . . . . .
H7 H 0.814542 0.026403 0.801772 0.059 Uiso 1 1 calc R U . . .
C25 C -0.0864(5) 0.55318(16) 0.34843(14) 0.0589(5) Uani 1 1 d . . . . .
H26 H -0.110470 0.501461 0.336126 0.071 Uiso 1 1 calc R U . . .
C17 C 0.9380(7) 0.46937(16) 0.87403(19) 0.0821(9) Uani 1 1 d . . . . .
H19 H 1.042591 0.510626 0.892404 0.098 Uiso 1 1 calc R U . . .
H18 H 0.931428 0.478866 0.817378 0.098 Uiso 1 1 calc R U . . .
C22 C -0.3676(5) 0.75276(19) 0.29828(17) 0.0751(8) Uani 1 1 d . . . . .
H24 H -0.490925 0.740096 0.263555 0.090 Uiso 1 1 calc R U . . .
C3 C 0.6524(6) -0.05007(19) 0.59984(17) 0.0783(8) Uani 1 1 d . . . . .
H2 H 0.769395 -0.027825 0.561440 0.094 Uiso 1 1 calc R U . . .
C5 C 0.2917(6) -0.13338(17) 0.63620(16) 0.0699(7) Uani 1 1 d . . . . .
H4 H 0.163807 -0.167470 0.622934 0.084 Uiso 1 1 calc R U . . .
C20 C -0.1638(6) 0.84869(19) 0.3676(2) 0.0839(9) Uani 1 1 d . . . . .
H22 H -0.151089 0.900708 0.380276 0.101 Uiso 1 1 calc R U . . .
C4 C 0.4629(7) -0.1020(2) 0.57960(18) 0.0812(8) Uani 1 1 d . . . . .
H3 H 0.454078 -0.114818 0.528274 0.097 Uiso 1 1 calc R U . . .
C21 C -0.3458(6) 0.8299(2) 0.3147(2) 0.0853(9) Uani 1 1 d . . . . .
H23 H -0.451116 0.869230 0.290948 0.102 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 1.8310(15) . ?
Ni1 O1 1.8310(15) 2_657 ?
Ni1 N1 1.9162(18) . ?
Ni1 N1 1.9162(18) 2_657 ?
Ni2 O3 1.8281(15) . ?
Ni2 O3 1.8282(15) 2_666 ?
Ni2 N2 1.9209(18) . ?
Ni2 N2 1.9209(18) 2_666 ?
O3 C26 1.297(3) . ?
O1 C9 1.299(3) . ?
N1 C11 1.298(3) . ?
N1 C12 1.486(3) . ?
N2 C28 1.294(3) . ?
N2 C29 1.484(3) . ?
O2 C17 1.406(4) . ?
O2 H20 0.8200 . ?
O4 C34 1.399(3) . ?
O4 H40 0.8200 . ?
C28 C27 1.430(3) . ?
C28 H27 0.9300 . ?
C8 C7 1.352(3) . ?
C8 C9 1.433(3) . ?
C8 H6 0.9300 . ?
C24 C25 1.352(4) . ?
C24 C23 1.414(4) . ?
C24 H25 0.9300 . ?
C23 C22 1.406(4) . ?
C23 C18 1.429(3) . ?
C1 C2 1.408(3) . ?
C1 C6 1.415(3) . ?
C1 C10 1.453(3) . ?
C32 C33 1.509(3) . ?
C32 C31 1.526(3) . ?
C32 H34 0.9700 . ?
C32 H35 0.9700 . ?
C7 C6 1.421(4) . ?
C7 H5 0.9300 . ?
C16 C17 1.495(4) . ?
C16 C15 1.512(4) . ?
C16 H17 0.9700 . ?
C16 H16 0.9700 . ?
C33 C34 1.499(3) . ?
C33 H37 0.9700 . ?
C33 H36 0.9700 . ?
C6 C5 1.410(3) . ?
C34 H39 0.9700 . ?
C34 H38 0.9700 . ?
C2 C3 1.369(4) . ?
C2 H1 0.9300 . ?
C19 C20 1.385(4) . ?
C19 C18 1.411(4) . ?
C19 H21 0.9300 . ?
C13 C14 1.509(3) . ?
C13 C12 1.521(3) . ?
C13 H10 0.9700 . ?
C13 H11 0.9700 . ?
C30 C31 1.513(3) . ?
C30 C29 1.519(3) . ?
C30 H30 0.9700 . ?
C30 H31 0.9700 . ?
C27 C26 1.396(3) . ?
C27 C18 1.449(3) . ?
C29 H28 0.9700 . ?
C29 H29 0.9700 . ?
C12 H8 0.9700 . ?
C12 H9 0.9700 . ?
C9 C10 1.400(3) . ?
C15 C14 1.525(3) . ?
C15 H14 0.9700 . ?
C15 H15 0.9700 . ?
C26 C25 1.433(3) . ?
C14 H12 0.9700 . ?
C14 H13 0.9700 . ?
C10 C11 1.424(3) . ?
C31 H32 0.9700 . ?
C31 H33 0.9700 . ?
C11 H7 0.9300 . ?
C25 H26 0.9300 . ?
C17 H19 0.9700 . ?
C17 H18 0.9700 . ?
C22 C21 1.368(5) . ?
C22 H24 0.9300 . ?
C3 C4 1.397(4) . ?
C3 H2 0.9300 . ?
C5 C4 1.359(4) . ?
C5 H4 0.9300 . ?
C20 C21 1.392(5) . ?
C20 H22 0.9300 . ?
C4 H3 0.9300 . ?
C21 H23 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 O1 180.0 . 2_657 ?
O1 Ni1 N1 91.56(7) . . ?
O1 Ni1 N1 88.44(7) 2_657 . ?
O1 Ni1 N1 88.44(7) . 2_657 ?
O1 Ni1 N1 91.56(7) 2_657 2_657 ?
N1 Ni1 N1 180.00(8) . 2_657 ?
O3 Ni2 O3 180.0 . 2_666 ?
O3 Ni2 N2 91.89(7) . . ?
O3 Ni2 N2 88.11(7) 2_666 . ?
O3 Ni2 N2 88.11(7) . 2_666 ?
O3 Ni2 N2 91.89(7) 2_666 2_666 ?
N2 Ni2 N2 180.0 . 2_666 ?
C26 O3 Ni2 131.17(14) . . ?
C9 O1 Ni1 131.24(14) . . ?
C11 N1 C12 113.23(19) . . ?
C11 N1 Ni1 125.46(15) . . ?
C12 N1 Ni1 121.19(14) . . ?
C28 N2 C29 113.65(18) . . ?
C28 N2 Ni2 125.36(15) . . ?
C29 N2 Ni2 120.92(14) . . ?
C17 O2 H20 109.5 . . ?
C34 O4 H40 109.5 . . ?
N2 C28 C27 127.7(2) . . ?
N2 C28 H27 116.2 . . ?
C27 C28 H27 116.2 . . ?
C7 C8 C9 120.9(2) . . ?
C7 C8 H6 119.5 . . ?
C9 C8 H6 119.5 . . ?
C25 C24 C23 122.1(2) . . ?
C25 C24 H25 118.9 . . ?
C23 C24 H25 118.9 . . ?
C22 C23 C24 121.3(3) . . ?
C22 C23 C18 119.7(3) . . ?
C24 C23 C18 119.0(2) . . ?
C2 C1 C6 116.8(2) . . ?
C2 C1 C10 124.0(2) . . ?
C6 C1 C10 119.2(2) . . ?
C33 C32 C31 114.46(19) . . ?
C33 C32 H34 108.6 . . ?
C31 C32 H34 108.6 . . ?
C33 C32 H35 108.6 . . ?
C31 C32 H35 108.6 . . ?
H34 C32 H35 107.6 . . ?
C8 C7 C6 122.1(2) . . ?
C8 C7 H5 119.0 . . ?
C6 C7 H5 119.0 . . ?
C17 C16 C15 113.6(3) . . ?
C17 C16 H17 108.8 . . ?
C15 C16 H17 108.8 . . ?
C17 C16 H16 108.8 . . ?
C15 C16 H16 108.8 . . ?
H17 C16 H16 107.7 . . ?
C34 C33 C32 112.4(2) . . ?
C34 C33 H37 109.1 . . ?
C32 C33 H37 109.1 . . ?
C34 C33 H36 109.1 . . ?
C32 C33 H36 109.1 . . ?
H37 C33 H36 107.9 . . ?
C5 C6 C1 120.0(2) . . ?
C5 C6 C7 121.2(2) . . ?
C1 C6 C7 118.8(2) . . ?
O4 C34 C33 109.3(2) . . ?
O4 C34 H39 109.8 . . ?
C33 C34 H39 109.8 . . ?
O4 C34 H38 109.8 . . ?
C33 C34 H38 109.8 . . ?
H39 C34 H38 108.3 . . ?
C3 C2 C1 121.9(3) . . ?
C3 C2 H1 119.1 . . ?
C1 C2 H1 119.1 . . ?
C20 C19 C18 121.6(3) . . ?
C20 C19 H21 119.2 . . ?
C18 C19 H21 119.2 . . ?
C14 C13 C12 113.60(19) . . ?
C14 C13 H10 108.8 . . ?
C12 C13 H10 108.8 . . ?
C14 C13 H11 108.8 . . ?
C12 C13 H11 108.8 . . ?
H10 C13 H11 107.7 . . ?
C31 C30 C29 113.98(18) . . ?
C31 C30 H30 108.8 . . ?
C29 C30 H30 108.8 . . ?
C31 C30 H31 108.8 . . ?
C29 C30 H31 108.8 . . ?
H30 C30 H31 107.7 . . ?
C26 C27 C28 118.9(2) . . ?
C26 C27 C18 120.6(2) . . ?
C28 C27 C18 120.4(2) . . ?
N2 C29 C30 109.39(17) . . ?
N2 C29 H28 109.8 . . ?
C30 C29 H28 109.8 . . ?
N2 C29 H29 109.8 . . ?
C30 C29 H29 109.8 . . ?
H28 C29 H29 108.2 . . ?
N1 C12 C13 109.62(17) . . ?
N1 C12 H8 109.7 . . ?
C13 C12 H8 109.7 . . ?
N1 C12 H9 109.7 . . ?
C13 C12 H9 109.7 . . ?
H8 C12 H9 108.2 . . ?
O1 C9 C10 124.32(19) . . ?
O1 C9 C8 116.7(2) . . ?
C10 C9 C8 119.0(2) . . ?
C16 C15 C14 113.9(2) . . ?
C16 C15 H14 108.8 . . ?
C14 C15 H14 108.8 . . ?
C16 C15 H15 108.8 . . ?
C14 C15 H15 108.8 . . ?
H14 C15 H15 107.7 . . ?
O3 C26 C27 124.9(2) . . ?
O3 C26 C25 116.1(2) . . ?
C27 C26 C25 119.0(2) . . ?
C13 C14 C15 111.9(2) . . ?
C13 C14 H12 109.2 . . ?
C15 C14 H12 109.2 . . ?
C13 C14 H13 109.2 . . ?
C15 C14 H13 109.2 . . ?
H12 C14 H13 107.9 . . ?
C9 C10 C11 119.1(2) . . ?
C9 C10 C1 120.0(2) . . ?
C11 C10 C1 120.9(2) . . ?
C30 C31 C32 111.04(19) . . ?
C30 C31 H32 109.4 . . ?
C32 C31 H32 109.4 . . ?
C30 C31 H33 109.4 . . ?
C32 C31 H33 109.4 . . ?
H32 C31 H33 108.0 . . ?
C19 C18 C23 117.0(2) . . ?
C19 C18 C27 124.6(2) . . ?
C23 C18 C27 118.4(2) . . ?
N1 C11 C10 127.7(2) . . ?
N1 C11 H7 116.2 . . ?
C10 C11 H7 116.2 . . ?
C24 C25 C26 120.9(2) . . ?
C24 C25 H26 119.6 . . ?
C26 C25 H26 119.6 . . ?
O2 C17 C16 108.9(2) . . ?
O2 C17 H19 109.9 . . ?
C16 C17 H19 109.9 . . ?
O2 C17 H18 109.9 . . ?
C16 C17 H18 109.9 . . ?
H19 C17 H18 108.3 . . ?
C21 C22 C23 121.9(3) . . ?
C21 C22 H24 119.1 . . ?
C23 C22 H24 119.1 . . ?
C2 C3 C4 120.9(3) . . ?
C2 C3 H2 119.5 . . ?
C4 C3 H2 119.5 . . ?
C4 C5 C6 121.5(3) . . ?
C4 C5 H4 119.2 . . ?
C6 C5 H4 119.2 . . ?
C19 C20 C21 120.7(3) . . ?
C19 C20 H22 119.6 . . ?
C21 C20 H22 119.6 . . ?
C5 C4 C3 118.8(3) . . ?
C5 C4 H3 120.6 . . ?
C3 C4 H3 120.6 . . ?
C22 C21 C20 119.1(3) . . ?
C22 C21 H23 120.5 . . ?
C20 C21 H23 120.5 . . ?

_refine_diff_density_max         0.337
_refine_diff_density_min         -0.354
_refine_diff_density_rms         0.042



