# 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 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 2207647'
loop_
_audit_author_name
_audit_author_address
'Dr. Shobhana Krishnaswamy'
;IIT MADRAS
India
;
_audit_update_record             
;
2022-09-16 deposited with the CCDC.	2022-12-13 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            'C38 H32 Cl N2 Ni O3 P'
_chemical_formula_weight         689.78

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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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                   9.0062(3)
_cell_length_b                   10.8352(4)
_cell_length_c                   16.7548(7)
_cell_angle_alpha                79.470(2)
_cell_angle_beta                 88.4330(10)
_cell_angle_gamma                87.1110(10)
_cell_volume                     1605.15(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9925
_cell_measurement_theta_min      3.03
_cell_measurement_theta_max      26.23

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.427
_exptl_crystal_F_000             716
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.092
_exptl_absorpt_coefficient_mu    0.779
_shelx_estimated_absorpt_T_min   0.892
_shelx_estimated_absorpt_T_max   0.932
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.699
_exptl_absorpt_correction_T_max  0.744
_exptl_absorpt_process_details   'SADABS, Bruker 2016'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine focus sealed tube'
_diffrn_measurement_device_type  
'Bruker axs kappa apex3 PHOTON II Diffractometer'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            104859
_diffrn_reflns_av_unetI/netI     0.0290
_diffrn_reflns_av_R_equivalents  0.0806
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.473
_diffrn_reflns_theta_max         27.117
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             7095
_reflns_number_gt                5777
_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(Bruker, 2016)'
_computing_cell_refinement       'APEX3/SAINT (Bruker, 2016)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2016)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    
'ORTEP3 (Farrugia, 1997) and Mercury (Bruno et al., 2002)'
_computing_publication_material  'SHELXL-2018/2 (Sheldrick, 2018)'

_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)+(0.0421P)²+0.9155P] 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         7095
_refine_ls_number_parameters     417
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0597
_refine_ls_R_factor_gt           0.0443
_refine_ls_wR_factor_ref         0.1029
_refine_ls_wR_factor_gt          0.0959
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_restrained_S_all      1.080
_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 0.82391(3) 0.49854(3) 0.67594(2) 0.03222(9) Uani 1 1 d . . . . .
C1 C 0.6019(2) 0.6803(2) 0.61338(14) 0.0369(5) Uani 1 1 d . . . . .
C2 C 0.5059(3) 0.7817(3) 0.62851(18) 0.0561(8) Uani 1 1 d . . . . .
H2 H 0.500792 0.801961 0.681379 0.067 Uiso 1 1 calc R U . . .
C3 C 0.4219(3) 0.8499(3) 0.5695(2) 0.0630(9) Uani 1 1 d . . . . .
H3 H 0.358168 0.916522 0.582134 0.076 Uiso 1 1 calc R U . . .
C4 C 0.4256(3) 0.8256(3) 0.48963(18) 0.0484(7) Uani 1 1 d . . . . .
C5 C 0.3369(3) 0.8979(3) 0.4280(2) 0.0649(9) Uani 1 1 d . . . . .
H5 H 0.272923 0.964281 0.440619 0.078 Uiso 1 1 calc R U . . .
C6 C 0.3415(4) 0.8743(3) 0.3516(2) 0.0699(10) Uani 1 1 d . . . . .
H6 H 0.279988 0.922864 0.311200 0.084 Uiso 1 1 calc R U . . .
C7 C 0.4353(4) 0.7801(3) 0.3326(2) 0.0676(9) Uani 1 1 d . . . . .
H7 H 0.440031 0.765144 0.278428 0.081 Uiso 1 1 calc R U . . .
C8 C 0.5233(3) 0.7062(3) 0.39078(18) 0.0571(8) Uani 1 1 d . . . . .
H8 H 0.587547 0.641535 0.375985 0.069 Uiso 1 1 calc R U . . .
C9 C 0.5189(3) 0.7255(2) 0.47136(15) 0.0395(6) Uani 1 1 d . . . . .
C10 C 0.6085(2) 0.6502(2) 0.53553(14) 0.0340(5) Uani 1 1 d . . . . .
C11 C 0.7024(3) 0.5496(2) 0.51821(14) 0.0367(5) Uani 1 1 d . . . . .
H11 H 0.699410 0.531099 0.465007 0.044 Uiso 1 1 calc R U . . .
C12 C 0.8842(2) 0.3811(2) 0.54739(14) 0.0330(5) Uani 1 1 d . . . . .
C13 C 0.8880(3) 0.3374(2) 0.47453(15) 0.0406(6) Uani 1 1 d . . . . .
H13 H 0.823836 0.374442 0.431739 0.049 Uiso 1 1 calc R U . . .
C14 C 0.9860(3) 0.2400(3) 0.46550(16) 0.0464(6) Uani 1 1 d . . . . .
C15 C 1.0830(3) 0.1857(3) 0.52623(18) 0.0523(7) Uani 1 1 d . . . . .
H15 H 1.151260 0.119292 0.517952 0.063 Uiso 1 1 calc R U . . .
C16 C 1.0794(3) 0.2290(3) 0.59885(18) 0.0494(7) Uani 1 1 d . . . . .
H16 H 1.146305 0.193093 0.640523 0.059 Uiso 1 1 calc R U . . .
C17 C 0.9777(3) 0.3253(2) 0.61105(15) 0.0376(5) Uani 1 1 d . . . . .
C18 C 1.0848(2) 0.5430(2) 0.81132(14) 0.0344(5) Uani 1 1 d . . . . .
C19 C 1.1914(3) 0.5009(3) 0.76020(18) 0.0551(7) Uani 1 1 d . . . . .
H19 H 1.162873 0.456084 0.719775 0.066 Uiso 1 1 calc R U . . .
C20 C 1.3401(3) 0.5241(4) 0.7680(2) 0.0681(9) Uani 1 1 d . . . . .
H20 H 1.412719 0.494475 0.732933 0.082 Uiso 1 1 calc R U . . .
C21 C 1.3832(3) 0.5887(3) 0.82538(19) 0.0568(8) Uani 1 1 d . . . . .
H21 H 1.485107 0.604770 0.829852 0.068 Uiso 1 1 calc R U . . .
C22 C 1.2796(3) 0.6301(3) 0.87614(18) 0.0559(7) Uani 1 1 d . . . . .
H22 H 1.309547 0.673845 0.916810 0.067 Uiso 1 1 calc R U . . .
C23 C 1.1299(3) 0.6087(3) 0.86880(16) 0.0483(7) Uani 1 1 d . . . . .
H23 H 1.058168 0.639624 0.903762 0.058 Uiso 1 1 calc R U . . .
C24 C 0.8637(3) 0.3614(2) 0.87001(14) 0.0353(5) Uani 1 1 d . . . . .
C25 C 0.9659(3) 0.3074(3) 0.92784(16) 0.0448(6) Uani 1 1 d . . . . .
H25 H 1.055180 0.348052 0.933127 0.054 Uiso 1 1 calc R U . . .
C26 C 0.9381(4) 0.1939(3) 0.97807(18) 0.0582(8) Uani 1 1 d . . . . .
H26 H 1.008958 0.156646 1.017338 0.070 Uiso 1 1 calc R U . . .
C27 C 0.8088(4) 0.1351(3) 0.9713(2) 0.0635(8) Uani 1 1 d . . . . .
H27 H 0.790403 0.057510 1.006057 0.076 Uiso 1 1 calc R U . . .
C28 C 0.7056(4) 0.1879(3) 0.9145(2) 0.0615(8) Uani 1 1 d . . . . .
H28 H 0.615863 0.147251 0.910219 0.074 Uiso 1 1 calc R U . . .
C29 C 0.7329(3) 0.3001(3) 0.86385(17) 0.0488(6) Uani 1 1 d . . . . .
H29 H 0.661961 0.336156 0.824321 0.059 Uiso 1 1 calc R U . . .
C30 C 0.7898(2) 0.6254(2) 0.85377(14) 0.0342(5) Uani 1 1 d . . . . .
C31 C 0.7351(3) 0.5936(3) 0.93290(15) 0.0429(6) Uani 1 1 d . . . . .
H31 H 0.747341 0.509519 0.961193 0.052 Uiso 1 1 calc R U . . .
C32 C 0.6627(3) 0.6840(3) 0.97090(17) 0.0537(7) Uani 1 1 d . . . . .
H32 H 0.626979 0.661676 1.025255 0.064 Uiso 1 1 calc R U . . .
C33 C 0.6427(3) 0.8049(3) 0.93032(19) 0.0558(7) Uani 1 1 d . . . . .
H33 H 0.592335 0.866322 0.956321 0.067 Uiso 1 1 calc R U . . .
C34 C 0.6953(3) 0.8377(3) 0.8520(2) 0.0565(7) Uani 1 1 d . . . . .
H34 H 0.681488 0.921921 0.824128 0.068 Uiso 1 1 calc R U . . .
C35 C 0.7684(3) 0.7490(3) 0.81320(17) 0.0464(6) Uani 1 1 d . . . . .
H35 H 0.803936 0.772464 0.758901 0.056 Uiso 1 1 calc R U . . .
C36 C 0.2524(5) 0.1302(5) 0.8346(3) 0.1056(16) Uani 1 1 d . . . . .
H36 H 0.187633 0.196703 0.846448 0.127 Uiso 1 1 calc R U . . .
C37 C 0.0366(4) 0.0416(5) 0.7908(3) 0.1005(14) Uani 1 1 d . . . . .
H37A H -0.001888 -0.029100 0.829533 0.151 Uiso 1 1 calc R U . . .
H37B H 0.015772 0.031258 0.735384 0.151 Uiso 1 1 calc R U . . .
H37C H -0.011693 0.120325 0.801260 0.151 Uiso 1 1 calc R U . . .
C38 C 0.2889(7) -0.0484(5) 0.7740(5) 0.163(3) Uani 1 1 d . . . . .
H38A H 0.299926 -0.029606 0.714754 0.245 Uiso 1 1 calc R U . . .
H38B H 0.245014 -0.130302 0.790542 0.245 Uiso 1 1 calc R U . . .
H38C H 0.386735 -0.050355 0.798576 0.245 Uiso 1 1 calc R U . . .
N1 N 0.7928(2) 0.48007(18) 0.56909(11) 0.0322(4) Uani 1 1 d . . . . .
N2 N 0.1958(3) 0.0450(3) 0.80016(17) 0.0647(7) Uani 1 1 d . . . . .
O1 O 0.67925(18) 0.62205(17) 0.67539(10) 0.0417(4) Uani 1 1 d . . . . .
O2 O 0.96386(19) 0.36696(17) 0.68094(10) 0.0453(4) Uani 1 1 d . . . . .
O3 O 0.3821(4) 0.1305(5) 0.8524(2) 0.164(2) Uani 1 1 d . . . . .
P1 P 0.88944(6) 0.51082(6) 0.80189(3) 0.03156(14) Uani 1 1 d . . . . .
Cl1 Cl 0.98809(11) 0.17954(8) 0.37530(5) 0.0715(2) Uani 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 1.8190(16) . ?
Ni1 O2 1.8465(17) . ?
Ni1 N1 1.8676(19) . ?
Ni1 P1 2.2356(6) . ?
C1 O1 1.311(3) . ?
C1 C10 1.400(3) . ?
C1 C2 1.419(3) . ?
C2 C3 1.346(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.410(4) . ?
C3 H3 0.9500 . ?
C4 C9 1.411(4) . ?
C4 C5 1.416(4) . ?
C5 C6 1.349(5) . ?
C5 H5 0.9500 . ?
C6 C7 1.369(5) . ?
C6 H6 0.9500 . ?
C7 C8 1.383(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.403(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.460(3) . ?
C10 C11 1.413(3) . ?
C11 N1 1.303(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.386(3) . ?
C12 C17 1.405(3) . ?
C12 N1 1.413(3) . ?
C13 C14 1.369(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.386(4) . ?
C14 Cl1 1.753(3) . ?
C15 C16 1.381(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.393(3) . ?
C16 H16 0.9500 . ?
C17 O2 1.331(3) . ?
C18 C23 1.378(3) . ?
C18 C19 1.385(3) . ?
C18 P1 1.827(2) . ?
C19 C20 1.389(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.364(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.360(4) . ?
C21 H21 0.9500 . ?
C22 C23 1.392(4) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C24 C25 1.384(3) . ?
C24 C29 1.396(3) . ?
C24 P1 1.824(3) . ?
C25 C26 1.387(4) . ?
C25 H25 0.9500 . ?
C26 C27 1.373(5) . ?
C26 H26 0.9500 . ?
C27 C28 1.376(5) . ?
C27 H27 0.9500 . ?
C28 C29 1.379(4) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C30 C31 1.390(3) . ?
C30 C35 1.393(4) . ?
C30 P1 1.828(2) . ?
C31 C32 1.389(4) . ?
C31 H31 0.9500 . ?
C32 C33 1.367(4) . ?
C32 H32 0.9500 . ?
C33 C34 1.373(4) . ?
C33 H33 0.9500 . ?
C34 C35 1.386(4) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
C36 O3 1.213(5) . ?
C36 N2 1.305(5) . ?
C36 H36 0.9500 . ?
C37 N2 1.450(5) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 N2 1.405(5) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?

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 O2 176.57(9) . . ?
O1 Ni1 N1 94.48(8) . . ?
O2 Ni1 N1 86.83(8) . . ?
O1 Ni1 P1 91.96(5) . . ?
O2 Ni1 P1 86.90(5) . . ?
N1 Ni1 P1 172.96(6) . . ?
O1 C1 C10 125.1(2) . . ?
O1 C1 C2 115.7(2) . . ?
C10 C1 C2 119.2(2) . . ?
C3 C2 C1 121.4(3) . . ?
C3 C2 H2 119.3 . . ?
C1 C2 H2 119.3 . . ?
C2 C3 C4 122.1(3) . . ?
C2 C3 H3 119.0 . . ?
C4 C3 H3 119.0 . . ?
C3 C4 C9 118.8(2) . . ?
C3 C4 C5 121.7(3) . . ?
C9 C4 C5 119.5(3) . . ?
C6 C5 C4 121.3(3) . . ?
C6 C5 H5 119.3 . . ?
C4 C5 H5 119.3 . . ?
C5 C6 C7 119.6(3) . . ?
C5 C6 H6 120.2 . . ?
C7 C6 H6 120.2 . . ?
C6 C7 C8 121.2(3) . . ?
C6 C7 H7 119.4 . . ?
C8 C7 H7 119.4 . . ?
C7 C8 C9 120.9(3) . . ?
C7 C8 H8 119.6 . . ?
C9 C8 H8 119.6 . . ?
C8 C9 C4 117.4(2) . . ?
C8 C9 C10 123.4(2) . . ?
C4 C9 C10 119.2(2) . . ?
C1 C10 C11 120.8(2) . . ?
C1 C10 C9 119.3(2) . . ?
C11 C10 C9 119.9(2) . . ?
N1 C11 C10 125.5(2) . . ?
N1 C11 H11 117.3 . . ?
C10 C11 H11 117.3 . . ?
C13 C12 C17 120.7(2) . . ?
C13 C12 N1 127.8(2) . . ?
C17 C12 N1 111.6(2) . . ?
C14 C13 C12 118.7(2) . . ?
C14 C13 H13 120.7 . . ?
C12 C13 H13 120.7 . . ?
C13 C14 C15 122.0(2) . . ?
C13 C14 Cl1 119.5(2) . . ?
C15 C14 Cl1 118.5(2) . . ?
C16 C15 C14 119.4(2) . . ?
C16 C15 H15 120.3 . . ?
C14 C15 H15 120.3 . . ?
C15 C16 C17 120.1(3) . . ?
C15 C16 H16 120.0 . . ?
C17 C16 H16 120.0 . . ?
O2 C17 C16 122.9(2) . . ?
O2 C17 C12 117.9(2) . . ?
C16 C17 C12 119.1(2) . . ?
C23 C18 C19 118.5(2) . . ?
C23 C18 P1 121.49(18) . . ?
C19 C18 P1 120.03(19) . . ?
C18 C19 C20 120.0(3) . . ?
C18 C19 H19 120.0 . . ?
C20 C19 H19 120.0 . . ?
C21 C20 C19 120.9(3) . . ?
C21 C20 H20 119.6 . . ?
C19 C20 H20 119.6 . . ?
C22 C21 C20 119.7(2) . . ?
C22 C21 H21 120.2 . . ?
C20 C21 H21 120.2 . . ?
C21 C22 C23 120.3(3) . . ?
C21 C22 H22 119.8 . . ?
C23 C22 H22 119.8 . . ?
C18 C23 C22 120.7(3) . . ?
C18 C23 H23 119.7 . . ?
C22 C23 H23 119.7 . . ?
C25 C24 C29 118.8(2) . . ?
C25 C24 P1 123.27(19) . . ?
C29 C24 P1 117.87(19) . . ?
C24 C25 C26 120.1(3) . . ?
C24 C25 H25 120.0 . . ?
C26 C25 H25 120.0 . . ?
C27 C26 C25 120.3(3) . . ?
C27 C26 H26 119.8 . . ?
C25 C26 H26 119.8 . . ?
C26 C27 C28 120.4(3) . . ?
C26 C27 H27 119.8 . . ?
C28 C27 H27 119.8 . . ?
C27 C28 C29 119.7(3) . . ?
C27 C28 H28 120.1 . . ?
C29 C28 H28 120.1 . . ?
C28 C29 C24 120.7(3) . . ?
C28 C29 H29 119.6 . . ?
C24 C29 H29 119.6 . . ?
C31 C30 C35 118.6(2) . . ?
C31 C30 P1 122.2(2) . . ?
C35 C30 P1 119.20(18) . . ?
C32 C31 C30 120.5(3) . . ?
C32 C31 H31 119.7 . . ?
C30 C31 H31 119.7 . . ?
C33 C32 C31 120.2(3) . . ?
C33 C32 H32 119.9 . . ?
C31 C32 H32 119.9 . . ?
C32 C33 C34 120.0(3) . . ?
C32 C33 H33 120.0 . . ?
C34 C33 H33 120.0 . . ?
C33 C34 C35 120.6(3) . . ?
C33 C34 H34 119.7 . . ?
C35 C34 H34 119.7 . . ?
C34 C35 C30 120.1(3) . . ?
C34 C35 H35 120.0 . . ?
C30 C35 H35 120.0 . . ?
O3 C36 N2 124.5(5) . . ?
O3 C36 H36 117.7 . . ?
N2 C36 H36 117.7 . . ?
N2 C37 H37A 109.5 . . ?
N2 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
N2 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
N2 C38 H38A 109.5 . . ?
N2 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
N2 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C11 N1 C12 122.4(2) . . ?
C11 N1 Ni1 126.06(17) . . ?
C12 N1 Ni1 111.52(14) . . ?
C36 N2 C38 120.1(4) . . ?
C36 N2 C37 121.1(4) . . ?
C38 N2 C37 118.7(4) . . ?
C1 O1 Ni1 127.62(15) . . ?
C17 O2 Ni1 112.07(15) . . ?
C24 P1 C18 104.97(11) . . ?
C24 P1 C30 103.57(11) . . ?
C18 P1 C30 103.60(10) . . ?
C24 P1 Ni1 110.30(8) . . ?
C18 P1 Ni1 114.32(8) . . ?
C30 P1 Ni1 118.71(8) . . ?

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
O1 C1 C2 C3 179.2(3) . . . . ?
C10 C1 C2 C3 -0.4(5) . . . . ?
C1 C2 C3 C4 -0.7(5) . . . . ?
C2 C3 C4 C9 0.8(5) . . . . ?
C2 C3 C4 C5 -179.9(3) . . . . ?
C3 C4 C5 C6 179.7(3) . . . . ?
C9 C4 C5 C6 -1.0(5) . . . . ?
C4 C5 C6 C7 -1.1(5) . . . . ?
C5 C6 C7 C8 1.6(5) . . . . ?
C6 C7 C8 C9 0.1(5) . . . . ?
C7 C8 C9 C4 -2.2(4) . . . . ?
C7 C8 C9 C10 179.6(3) . . . . ?
C3 C4 C9 C8 -178.1(3) . . . . ?
C5 C4 C9 C8 2.6(4) . . . . ?
C3 C4 C9 C10 0.1(4) . . . . ?
C5 C4 C9 C10 -179.1(2) . . . . ?
O1 C1 C10 C11 0.6(4) . . . . ?
C2 C1 C10 C11 -179.8(2) . . . . ?
O1 C1 C10 C9 -178.2(2) . . . . ?
C2 C1 C10 C9 1.3(4) . . . . ?
C8 C9 C10 C1 177.0(2) . . . . ?
C4 C9 C10 C1 -1.2(3) . . . . ?
C8 C9 C10 C11 -1.9(4) . . . . ?
C4 C9 C10 C11 179.9(2) . . . . ?
C1 C10 C11 N1 -2.6(4) . . . . ?
C9 C10 C11 N1 176.3(2) . . . . ?
C17 C12 C13 C14 -0.8(4) . . . . ?
N1 C12 C13 C14 179.7(2) . . . . ?
C12 C13 C14 C15 -1.3(4) . . . . ?
C12 C13 C14 Cl1 177.72(19) . . . . ?
C13 C14 C15 C16 1.3(4) . . . . ?
Cl1 C14 C15 C16 -177.7(2) . . . . ?
C14 C15 C16 C17 0.8(4) . . . . ?
C15 C16 C17 O2 176.7(3) . . . . ?
C15 C16 C17 C12 -2.9(4) . . . . ?
C13 C12 C17 O2 -176.7(2) . . . . ?
N1 C12 C17 O2 2.9(3) . . . . ?
C13 C12 C17 C16 2.9(4) . . . . ?
N1 C12 C17 C16 -177.6(2) . . . . ?
C23 C18 C19 C20 0.6(5) . . . . ?
P1 C18 C19 C20 -179.2(3) . . . . ?
C18 C19 C20 C21 -0.3(5) . . . . ?
C19 C20 C21 C22 0.6(5) . . . . ?
C20 C21 C22 C23 -1.1(5) . . . . ?
C19 C18 C23 C22 -1.1(4) . . . . ?
P1 C18 C23 C22 178.7(2) . . . . ?
C21 C22 C23 C18 1.4(5) . . . . ?
C29 C24 C25 C26 0.4(4) . . . . ?
P1 C24 C25 C26 179.4(2) . . . . ?
C24 C25 C26 C27 -0.6(4) . . . . ?
C25 C26 C27 C28 0.2(5) . . . . ?
C26 C27 C28 C29 0.4(5) . . . . ?
C27 C28 C29 C24 -0.6(5) . . . . ?
C25 C24 C29 C28 0.1(4) . . . . ?
P1 C24 C29 C28 -178.9(2) . . . . ?
C35 C30 C31 C32 -1.0(4) . . . . ?
P1 C30 C31 C32 178.6(2) . . . . ?
C30 C31 C32 C33 0.9(4) . . . . ?
C31 C32 C33 C34 -0.6(5) . . . . ?
C32 C33 C34 C35 0.3(5) . . . . ?
C33 C34 C35 C30 -0.3(4) . . . . ?
C31 C30 C35 C34 0.7(4) . . . . ?
P1 C30 C35 C34 -178.9(2) . . . . ?
C10 C11 N1 C12 -179.7(2) . . . . ?
C10 C11 N1 Ni1 -1.6(3) . . . . ?
C13 C12 N1 C11 -4.0(4) . . . . ?
C17 C12 N1 C11 176.5(2) . . . . ?
C13 C12 N1 Ni1 177.6(2) . . . . ?
C17 C12 N1 Ni1 -1.9(2) . . . . ?
O1 Ni1 N1 C11 5.5(2) . . . . ?
O2 Ni1 N1 C11 -177.7(2) . . . . ?
O1 Ni1 N1 C12 -176.28(15) . . . . ?
O2 Ni1 N1 C12 0.54(15) . . . . ?
O3 C36 N2 C38 -6.2(8) . . . . ?
O3 C36 N2 C37 171.5(5) . . . . ?
C10 C1 O1 Ni1 5.5(4) . . . . ?
C2 C1 O1 Ni1 -174.03(19) . . . . ?
N1 Ni1 O1 C1 -7.4(2) . . . . ?
P1 Ni1 O1 C1 169.8(2) . . . . ?
C16 C17 O2 Ni1 178.0(2) . . . . ?
C12 C17 O2 Ni1 -2.4(3) . . . . ?
N1 Ni1 O2 C17 0.99(17) . . . . ?
P1 Ni1 O2 C17 -175.80(17) . . . . ?
C25 C24 P1 C18 13.4(2) . . . . ?
C29 C24 P1 C18 -167.55(19) . . . . ?
C25 C24 P1 C30 -94.9(2) . . . . ?
C29 C24 P1 C30 84.1(2) . . . . ?
C25 C24 P1 Ni1 137.06(19) . . . . ?
C29 C24 P1 Ni1 -43.9(2) . . . . ?
C23 C18 P1 C24 -89.4(2) . . . . ?
C19 C18 P1 C24 90.4(2) . . . . ?
C23 C18 P1 C30 18.9(2) . . . . ?
C19 C18 P1 C30 -161.3(2) . . . . ?
C23 C18 P1 Ni1 149.6(2) . . . . ?
C19 C18 P1 Ni1 -30.6(2) . . . . ?
C31 C30 P1 C24 9.4(2) . . . . ?
C35 C30 P1 C24 -171.02(19) . . . . ?
C31 C30 P1 C18 -100.0(2) . . . . ?
C35 C30 P1 C18 79.6(2) . . . . ?
C31 C30 P1 Ni1 132.03(18) . . . . ?
C35 C30 P1 Ni1 -48.4(2) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C19 H19 O2 0.95 2.24 3.037(3) 140.4 . yes
C35 H35 Cl1 0.95 2.88 3.779(3) 159.1 2_766 yes
C19 H19 O2 0.95 2.24 3.037(3) 140.4 . yes
C35 H35 Cl1 0.95 2.88 3.779(3) 159.1 2_766 yes

_refine_diff_density_max         0.282
_refine_diff_density_min         -0.295
_refine_diff_density_rms         0.057

####################################################################### 
# 
# 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 2207648'
loop_
_audit_author_name
_audit_author_address
'Dr. Shobhana Krishnaswamy'
;IIT MADRAS
India
;
_audit_update_record             
;
2022-09-16 deposited with the CCDC.	2022-12-13 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            'C24 H18 N2 Ni O2'
_chemical_formula_weight         425.11

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                   17.6916(7)
_cell_length_b                   8.1790(3)
_cell_length_c                   12.9474(4)
_cell_angle_alpha                90
_cell_angle_beta                 99.9830(10)
_cell_angle_gamma                90
_cell_volume                     1845.12(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    230(2)
_cell_measurement_reflns_used    9974
_cell_measurement_theta_min      2.96
_cell_measurement_theta_max      27.47

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.530
_exptl_crystal_F_000             880
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.181
_exptl_crystal_size_mid          0.077
_exptl_crystal_size_min          0.049
_exptl_absorpt_coefficient_mu    1.076
_shelx_estimated_absorpt_T_min   0.829
_shelx_estimated_absorpt_T_max   0.949
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.695
_exptl_absorpt_correction_T_max  0.745
_exptl_absorpt_process_details   'SADABS, Bruker 2016'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      230(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine focus sealed tube'
_diffrn_measurement_device_type  
'Bruker axs kappa apex3 PHOTON II Diffractometer'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            53472
_diffrn_reflns_av_unetI/netI     0.0252
_diffrn_reflns_av_R_equivalents  0.0690
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.282
_diffrn_reflns_theta_max         27.490
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             4226
_reflns_number_gt                3582
_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(Bruker, 2016)'
_computing_cell_refinement       'APEX3/SAINT (Bruker, 2016)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2016)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    
'ORTEP3 (Farrugia, 1997) and Mercury (Bruno et al., 2002)'
_computing_publication_material  'SHELXL-2018/2 (Sheldrick, 2018)'

_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)+(0.0742P)²+0.5140P] 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         4226
_refine_ls_number_parameters     262
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0452
_refine_ls_R_factor_gt           0.0347
_refine_ls_wR_factor_ref         0.1035
_refine_ls_wR_factor_gt          0.0967
_refine_ls_goodness_of_fit_ref   0.935
_refine_ls_restrained_S_all      0.935
_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
C1 C 0.37737(12) 0.5773(2) 0.61964(15) 0.0278(4) Uani 1 1 d . . . . .
C2 C 0.33549(13) 0.4869(3) 0.68595(17) 0.0354(5) Uani 1 1 d . . . . .
H2 H 0.362428 0.425475 0.741815 0.042 Uiso 1 1 calc R U . . .
C3 C 0.25764(15) 0.4885(3) 0.6696(2) 0.0432(5) Uani 1 1 d . . . . .
H3 H 0.231908 0.426192 0.713677 0.052 Uiso 1 1 calc R U . . .
C4 C 0.21378(14) 0.5818(3) 0.5875(2) 0.0406(5) Uani 1 1 d . . . . .
C5 C 0.13255(15) 0.5818(4) 0.5713(3) 0.0550(7) Uani 1 1 d . . . . .
H5 H 0.107051 0.519377 0.615639 0.066 Uiso 1 1 calc R U . . .
C6 C 0.09096(17) 0.6701(4) 0.4929(3) 0.0657(9) Uani 1 1 d . . . . .
H6 H 0.037048 0.668604 0.482776 0.079 Uiso 1 1 calc R U . . .
C7 C 0.12846(16) 0.7628(4) 0.4276(3) 0.0586(7) Uani 1 1 d . . . . .
H7 H 0.099387 0.824640 0.373659 0.070 Uiso 1 1 calc R U . . .
C8 C 0.20756(14) 0.7663(3) 0.4402(2) 0.0450(6) Uani 1 1 d . . . . .
H8 H 0.231601 0.831064 0.395343 0.054 Uiso 1 1 calc R U . . .
C9 C 0.25268(13) 0.6730(3) 0.52010(19) 0.0345(5) Uani 1 1 d . . . . .
C10 C 0.33583(13) 0.6669(2) 0.53539(16) 0.0291(4) Uani 1 1 d . . . . .
C11 C 0.37571(13) 0.7362(3) 0.45914(15) 0.0300(4) Uani 1 1 d . . . . .
H11 H 0.345899 0.782644 0.399137 0.036 Uiso 1 1 calc R U . . .
C12 C 0.48139(13) 0.7951(3) 0.37376(16) 0.0334(5) Uani 1 1 d . . . . .
H12A H 0.448125 0.878190 0.334692 0.040 Uiso 1 1 calc R U . . .
H12B H 0.485572 0.702705 0.326917 0.040 Uiso 1 1 calc R U . . .
C13 C 0.55939(14) 0.8655(3) 0.41412(17) 0.0363(5) Uani 1 1 d . . . . .
H13A H 0.591663 0.859554 0.359885 0.044 Uiso 1 1 calc R U . . .
H13B H 0.554872 0.980305 0.433788 0.044 Uiso 1 1 calc R U . . .
C14 C 0.66793(12) 0.7671(3) 0.53310(16) 0.0304(4) Uani 1 1 d . . . . .
H14 H 0.696154 0.827000 0.490856 0.036 Uiso 1 1 calc R U . . .
C15 C 0.71052(13) 0.6825(2) 0.62091(17) 0.0300(4) Uani 1 1 d . . . . .
C16 C 0.67145(12) 0.5889(2) 0.68621(15) 0.0289(4) Uani 1 1 d . . . . .
C17 C 0.71538(13) 0.4970(3) 0.77024(17) 0.0365(5) Uani 1 1 d . . . . .
H17 H 0.689910 0.429803 0.812099 0.044 Uiso 1 1 calc R U . . .
C18 C 0.79300(14) 0.5057(3) 0.79011(19) 0.0426(5) Uani 1 1 d . . . . .
H18 H 0.820187 0.444578 0.845979 0.051 Uiso 1 1 calc R U . . .
C19 C 0.83465(14) 0.6046(3) 0.7289(2) 0.0399(5) Uani 1 1 d . . . . .
C20 C 0.91535(16) 0.6173(4) 0.7527(3) 0.0558(7) Uani 1 1 d . . . . .
H20 H 0.942154 0.559713 0.810497 0.067 Uiso 1 1 calc R U . . .
C21 C 0.95539(17) 0.7113(4) 0.6936(3) 0.0661(9) Uani 1 1 d . . . . .
H21 H 1.009084 0.719718 0.710981 0.079 Uiso 1 1 calc R U . . .
C22 C 0.91538(17) 0.7944(4) 0.6073(3) 0.0594(8) Uani 1 1 d . . . . .
H22 H 0.942666 0.858035 0.565739 0.071 Uiso 1 1 calc R U . . .
C23 C 0.83706(15) 0.7854(3) 0.5817(2) 0.0467(6) Uani 1 1 d . . . . .
H23 H 0.811649 0.842710 0.522880 0.056 Uiso 1 1 calc R U . . .
C24 C 0.79380(13) 0.6917(3) 0.64208(18) 0.0348(5) Uani 1 1 d . . . . .
N1 N 0.44945(10) 0.7406(2) 0.46572(13) 0.0277(4) Uani 1 1 d . . . . .
N2 N 0.59362(10) 0.7684(2) 0.50642(13) 0.0283(4) Uani 1 1 d . . . . .
O1 O 0.45177(8) 0.56647(18) 0.64132(10) 0.0294(3) Uani 1 1 d . . . . .
O2 O 0.59677(9) 0.57895(19) 0.67687(10) 0.0307(3) Uani 1 1 d . . . . .
Ni1 Ni 0.52301(2) 0.66523(3) 0.57296(2) 0.02426(10) Uani 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
C1 O1 1.300(2) . ?
C1 C10 1.410(3) . ?
C1 C2 1.433(3) . ?
C2 C3 1.357(3) . ?
C2 H2 0.9400 . ?
C3 C4 1.423(4) . ?
C3 H3 0.9400 . ?
C4 C9 1.415(3) . ?
C4 C5 1.416(3) . ?
C5 C6 1.355(4) . ?
C5 H5 0.9400 . ?
C6 C7 1.387(5) . ?
C6 H6 0.9400 . ?
C7 C8 1.381(4) . ?
C7 H7 0.9400 . ?
C8 C9 1.416(3) . ?
C8 H8 0.9400 . ?
C9 C10 1.451(3) . ?
C10 C11 1.427(3) . ?
C11 N1 1.293(3) . ?
C11 H11 0.9400 . ?
C12 N1 1.473(3) . ?
C12 C13 1.503(3) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C13 N2 1.474(3) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C14 N2 1.300(3) . ?
C14 C15 1.429(3) . ?
C14 H14 0.9400 . ?
C15 C16 1.407(3) . ?
C15 C24 1.453(3) . ?
C16 O2 1.308(3) . ?
C16 C17 1.435(3) . ?
C17 C18 1.354(3) . ?
C17 H17 0.9400 . ?
C18 C19 1.424(4) . ?
C18 H18 0.9400 . ?
C19 C20 1.411(3) . ?
C19 C24 1.418(3) . ?
C20 C21 1.366(5) . ?
C20 H20 0.9400 . ?
C21 C22 1.392(5) . ?
C21 H21 0.9400 . ?
C22 C23 1.370(4) . ?
C22 H22 0.9400 . ?
C23 C24 1.411(3) . ?
C23 H23 0.9400 . ?
N1 Ni1 1.8369(17) . ?
N2 Ni1 1.8408(17) . ?
O1 Ni1 1.8470(14) . ?
O2 Ni1 1.8445(14) . ?

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 C1 C10 125.06(19) . . ?
O1 C1 C2 116.41(18) . . ?
C10 C1 C2 118.5(2) . . ?
C3 C2 C1 121.2(2) . . ?
C3 C2 H2 119.4 . . ?
C1 C2 H2 119.4 . . ?
C2 C3 C4 122.0(2) . . ?
C2 C3 H3 119.0 . . ?
C4 C3 H3 119.0 . . ?
C9 C4 C5 119.9(2) . . ?
C9 C4 C3 118.9(2) . . ?
C5 C4 C3 121.3(2) . . ?
C6 C5 C4 121.1(3) . . ?
C6 C5 H5 119.4 . . ?
C4 C5 H5 119.4 . . ?
C5 C6 C7 119.5(3) . . ?
C5 C6 H6 120.2 . . ?
C7 C6 H6 120.2 . . ?
C8 C7 C6 121.5(3) . . ?
C8 C7 H7 119.3 . . ?
C6 C7 H7 119.3 . . ?
C7 C8 C9 120.4(3) . . ?
C7 C8 H8 119.8 . . ?
C9 C8 H8 119.8 . . ?
C4 C9 C8 117.6(2) . . ?
C4 C9 C10 119.2(2) . . ?
C8 C9 C10 123.2(2) . . ?
C1 C10 C11 119.20(19) . . ?
C1 C10 C9 120.2(2) . . ?
C11 C10 C9 120.2(2) . . ?
N1 C11 C10 125.41(19) . . ?
N1 C11 H11 117.3 . . ?
C10 C11 H11 117.3 . . ?
N1 C12 C13 107.02(17) . . ?
N1 C12 H12A 110.3 . . ?
C13 C12 H12A 110.3 . . ?
N1 C12 H12B 110.3 . . ?
C13 C12 H12B 110.3 . . ?
H12A C12 H12B 108.6 . . ?
N2 C13 C12 107.41(17) . . ?
N2 C13 H13A 110.2 . . ?
C12 C13 H13A 110.2 . . ?
N2 C13 H13B 110.2 . . ?
C12 C13 H13B 110.2 . . ?
H13A C13 H13B 108.5 . . ?
N2 C14 C15 125.81(19) . . ?
N2 C14 H14 117.1 . . ?
C15 C14 H14 117.1 . . ?
C16 C15 C14 119.7(2) . . ?
C16 C15 C24 120.2(2) . . ?
C14 C15 C24 120.2(2) . . ?
O2 C16 C15 124.86(19) . . ?
O2 C16 C17 116.30(19) . . ?
C15 C16 C17 118.8(2) . . ?
C18 C17 C16 121.0(2) . . ?
C18 C17 H17 119.5 . . ?
C16 C17 H17 119.5 . . ?
C17 C18 C19 122.0(2) . . ?
C17 C18 H18 119.0 . . ?
C19 C18 H18 119.0 . . ?
C20 C19 C24 119.6(3) . . ?
C20 C19 C18 121.4(2) . . ?
C24 C19 C18 119.0(2) . . ?
C21 C20 C19 121.5(3) . . ?
C21 C20 H20 119.3 . . ?
C19 C20 H20 119.3 . . ?
C20 C21 C22 118.9(3) . . ?
C20 C21 H21 120.5 . . ?
C22 C21 H21 120.5 . . ?
C23 C22 C21 121.3(3) . . ?
C23 C22 H22 119.3 . . ?
C21 C22 H22 119.3 . . ?
C22 C23 C24 121.2(3) . . ?
C22 C23 H23 119.4 . . ?
C24 C23 H23 119.4 . . ?
C23 C24 C19 117.4(2) . . ?
C23 C24 C15 123.6(2) . . ?
C19 C24 C15 119.0(2) . . ?
C11 N1 C12 118.62(17) . . ?
C11 N1 Ni1 127.96(14) . . ?
C12 N1 Ni1 113.08(14) . . ?
C14 N2 C13 118.32(18) . . ?
C14 N2 Ni1 127.49(15) . . ?
C13 N2 Ni1 114.18(14) . . ?
C1 O1 Ni1 128.03(13) . . ?
C16 O2 Ni1 128.25(13) . . ?
N1 Ni1 N2 86.66(8) . . ?
N1 Ni1 O2 176.90(7) . . ?
N2 Ni1 O2 93.73(7) . . ?
N1 Ni1 O1 93.21(7) . . ?
N2 Ni1 O1 178.59(7) . . ?
O2 Ni1 O1 86.47(6) . . ?

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
O1 C1 C2 C3 -179.4(2) . . . . ?
C10 C1 C2 C3 -0.9(3) . . . . ?
C1 C2 C3 C4 -1.2(4) . . . . ?
C2 C3 C4 C9 1.2(4) . . . . ?
C2 C3 C4 C5 179.8(2) . . . . ?
C9 C4 C5 C6 -1.1(4) . . . . ?
C3 C4 C5 C6 -179.7(3) . . . . ?
C4 C5 C6 C7 -0.3(5) . . . . ?
C5 C6 C7 C8 0.5(5) . . . . ?
C6 C7 C8 C9 0.7(4) . . . . ?
C5 C4 C9 C8 2.2(3) . . . . ?
C3 C4 C9 C8 -179.2(2) . . . . ?
C5 C4 C9 C10 -177.7(2) . . . . ?
C3 C4 C9 C10 1.0(3) . . . . ?
C7 C8 C9 C4 -2.0(4) . . . . ?
C7 C8 C9 C10 177.9(2) . . . . ?
O1 C1 C10 C11 8.1(3) . . . . ?
C2 C1 C10 C11 -170.24(18) . . . . ?
O1 C1 C10 C9 -178.67(18) . . . . ?
C2 C1 C10 C9 3.0(3) . . . . ?
C4 C9 C10 C1 -3.0(3) . . . . ?
C8 C9 C10 C1 177.1(2) . . . . ?
C4 C9 C10 C11 170.11(19) . . . . ?
C8 C9 C10 C11 -9.8(3) . . . . ?
C1 C10 C11 N1 -8.2(3) . . . . ?
C9 C10 C11 N1 178.55(19) . . . . ?
N1 C12 C13 N2 35.3(2) . . . . ?
N2 C14 C15 C16 0.8(3) . . . . ?
N2 C14 C15 C24 -179.79(19) . . . . ?
C14 C15 C16 O2 -4.0(3) . . . . ?
C24 C15 C16 O2 176.60(19) . . . . ?
C14 C15 C16 C17 176.29(19) . . . . ?
C24 C15 C16 C17 -3.1(3) . . . . ?
O2 C16 C17 C18 -176.5(2) . . . . ?
C15 C16 C17 C18 3.2(3) . . . . ?
C16 C17 C18 C19 -0.4(4) . . . . ?
C17 C18 C19 C20 177.7(3) . . . . ?
C17 C18 C19 C24 -2.4(4) . . . . ?
C24 C19 C20 C21 -0.3(4) . . . . ?
C18 C19 C20 C21 179.6(3) . . . . ?
C19 C20 C21 C22 -0.8(5) . . . . ?
C20 C21 C22 C23 0.9(5) . . . . ?
C21 C22 C23 C24 0.2(5) . . . . ?
C22 C23 C24 C19 -1.3(4) . . . . ?
C22 C23 C24 C15 177.7(3) . . . . ?
C20 C19 C24 C23 1.3(4) . . . . ?
C18 C19 C24 C23 -178.5(2) . . . . ?
C20 C19 C24 C15 -177.7(2) . . . . ?
C18 C19 C24 C15 2.5(3) . . . . ?
C16 C15 C24 C23 -178.6(2) . . . . ?
C14 C15 C24 C23 2.0(3) . . . . ?
C16 C15 C24 C19 0.3(3) . . . . ?
C14 C15 C24 C19 -179.07(19) . . . . ?
C10 C11 N1 C12 171.36(19) . . . . ?
C10 C11 N1 Ni1 -1.4(3) . . . . ?
C13 C12 N1 C11 153.07(19) . . . . ?
C13 C12 N1 Ni1 -33.1(2) . . . . ?
C15 C14 N2 C13 178.83(19) . . . . ?
C15 C14 N2 Ni1 0.4(3) . . . . ?
C12 C13 N2 C14 156.86(19) . . . . ?
C12 C13 N2 Ni1 -24.5(2) . . . . ?
C10 C1 O1 Ni1 1.5(3) . . . . ?
C2 C1 O1 Ni1 179.92(14) . . . . ?
C15 C16 O2 Ni1 5.9(3) . . . . ?
C17 C16 O2 Ni1 -174.46(14) . . . . ?
C11 N1 Ni1 N2 -170.50(19) . . . . ?
C12 N1 Ni1 N2 16.41(14) . . . . ?
C11 N1 Ni1 O1 8.09(18) . . . . ?
C12 N1 Ni1 O1 -165.00(14) . . . . ?
C14 N2 Ni1 N1 -176.26(19) . . . . ?
C13 N2 Ni1 N1 5.25(15) . . . . ?
C14 N2 Ni1 O2 0.66(18) . . . . ?
C13 N2 Ni1 O2 -177.83(14) . . . . ?
C16 O2 Ni1 N2 -3.71(17) . . . . ?
C16 O2 Ni1 O1 177.69(17) . . . . ?
C1 O1 Ni1 N1 -8.19(17) . . . . ?
C1 O1 Ni1 O2 174.89(16) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C12 H12A O1 0.98 2.56 3.173(2) 120.9 4_575 yes
C12 H12B O1 0.98 2.47 3.204(3) 131.7 3_666 yes
C13 H13A O2 0.98 2.44 3.284(3) 144.1 4_575 yes
C13 H13B N1 0.98 2.64 3.593(3) 165.7 3_676 yes

_refine_diff_density_max         0.298
_refine_diff_density_min         -0.442
_refine_diff_density_rms         0.052

