# Supplementary Information (SI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_LYS-026_100k_auto
_database_code_depnum_ccdc_archive 'CCDC 2395037'
loop_
_audit_author_name
_audit_author_address
'Armen Ayvazyan'
;Scientific Technological Center of Organic and Pharmaceutical Chemistry of NAS RA
Armenia
;
_audit_update_record             
;
2024-10-31 deposited with the CCDC.	2025-03-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H31 N3 Ni O4, C2 H6 O, H2 O'
_chemical_formula_sum            'C34 H39 N3 Ni O6'
_chemical_formula_weight         644.39

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'
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      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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'

_cell_length_a                   9.41050(10)
_cell_length_b                   11.87270(10)
_cell_length_c                   14.0699(2)
_cell_angle_alpha                90
_cell_angle_beta                 95.5650(10)
_cell_angle_gamma                90
_cell_volume                     1564.59(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    42074
_cell_measurement_theta_max      31.0690
_cell_measurement_theta_min      2.7240

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.368
_exptl_crystal_F_000             680
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.420
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.220
_exptl_absorpt_coefficient_mu    0.670
_shelx_estimated_absorpt_T_min   0.766
_shelx_estimated_absorpt_T_max   0.867
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.81414
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.92a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;

_diffrn_ambient_temperature      100(2)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_type            HyPix
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            46938
_diffrn_reflns_av_unetI/netI     0.0171
_diffrn_reflns_av_R_equivalents  0.0258
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.174
_diffrn_reflns_theta_max         31.067
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.882
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.882
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.834
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             8379
_reflns_number_gt                8256
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.814
_reflns_Friedel_fraction_max     0.783
_reflns_Friedel_fraction_full    1.000

_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       'CrysAlisPro 1.171.43.92a (Rigaku OD, 2023)'
_computing_cell_refinement       'CrysAlisPro 1.171.43.92a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.43.92a (Rigaku OD, 2023)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2015)'
_computing_molecular_graphics    'ORTEP-3 (Ferrugia, 2012)'
_computing_publication_material  'enCIFer version 1.7 (Allen et al., 2004)'

_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)+(0.0345P)²+0.3559P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_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_abs_structure_details 
;
 Flack x determined using 3669 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.012(2)
_chemical_absolute_configuration rmad
_refine_ls_number_reflns         8379
_refine_ls_number_parameters     406
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0229
_refine_ls_R_factor_gt           0.0226
_refine_ls_wR_factor_ref         0.0583
_refine_ls_wR_factor_gt          0.0581
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.002
_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 0.69392(2) 0.61943(2) 0.64077(2) 0.01038(5) Uani 1 1 d . . . . .
C2 C 0.89567(17) 0.79354(14) 0.70068(11) 0.0124(3) Uani 1 1 d . . . . .
C3 C 0.96490(19) 0.89399(14) 0.67738(12) 0.0159(3) Uani 1 1 d . . . . .
H3 H 0.919579 0.942533 0.630050 0.019 Uiso 1 1 calc R U . . .
C4 C 1.09719(19) 0.92320(15) 0.72197(13) 0.0181(3) Uani 1 1 d . . . . .
H4 H 1.140944 0.991539 0.705192 0.022 Uiso 1 1 calc R U . . .
C5 C 1.16707(19) 0.85349(15) 0.79126(13) 0.0177(3) Uani 1 1 d . . . . .
H5 H 1.257051 0.874546 0.822699 0.021 Uiso 1 1 calc R U . . .
C6 C 1.10385(18) 0.75406(14) 0.81329(12) 0.0152(3) Uani 1 1 d . . . . .
H6 H 1.151764 0.706235 0.860134 0.018 Uiso 1 1 calc R U . . .
C7 C 0.96940(17) 0.72041(13) 0.76842(11) 0.0119(3) Uani 1 1 d . . . . .
N8 N 0.76103(15) 0.76516(12) 0.65547(10) 0.0122(3) Uani 1 1 d . . . . .
C9 C 0.66938(19) 0.84587(15) 0.61762(12) 0.0143(3) Uani 1 1 d . . . . .
O10 O 0.67773(16) 0.94856(11) 0.62835(10) 0.0229(3) Uani 1 1 d . . . . .
C11 C 0.91534(15) 0.61015(15) 0.79374(10) 0.0113(3) Uani 1 1 d . . . . .
N12 N 0.80911(15) 0.56206(11) 0.74380(10) 0.0119(3) Uani 1 1 d . . . . .
C13 C 0.75496(18) 0.45135(13) 0.77309(11) 0.0121(3) Uani 1 1 d . . . . .
H13 H 0.837554 0.400847 0.793014 0.015 Uiso 1 1 calc R U . . .
C14 C 0.66189(19) 0.46466(15) 0.85683(12) 0.0153(3) Uani 1 1 d . . . . .
H14 H 0.703353 0.525665 0.900020 0.018 Uiso 1 1 calc R U . . .
O15 O 0.52291(14) 0.49903(12) 0.81656(10) 0.0198(3) Uani 1 1 d . . . . .
C16 C 0.4531(2) 0.57122(18) 0.87866(15) 0.0231(4) Uani 1 1 d . . . . .
H16A H 0.467983 0.541500 0.944619 0.028 Uiso 1 1 calc R U . . .
H16B H 0.349225 0.571030 0.859010 0.028 Uiso 1 1 calc R U . . .
C17 C 0.5064(2) 0.68750(18) 0.87750(14) 0.0227(4) Uani 1 1 d . . . . .
C18 C 0.5455(2) 0.78275(19) 0.87511(14) 0.0254(4) Uani 1 1 d . . . . .
H18 H 0.576684 0.858748 0.873211 0.030 Uiso 1 1 calc R U . . .
C19 C 0.66913(17) 0.40166(14) 0.68524(12) 0.0136(3) Uani 1 1 d . . . . .
O20 O 0.63402(14) 0.47144(10) 0.61697(9) 0.0150(2) Uani 1 1 d . . . . .
O21 O 0.63843(14) 0.30087(10) 0.68239(9) 0.0184(2) Uani 1 1 d . . . . .
C22 C 0.6551(3) 0.35674(18) 0.91430(15) 0.0273(4) Uani 1 1 d . . . . .
H22A H 0.591805 0.367753 0.964846 0.041 Uiso 1 1 calc R U . . .
H22B H 0.751075 0.337306 0.942991 0.041 Uiso 1 1 calc R U . . .
H22C H 0.618217 0.295569 0.872126 0.041 Uiso 1 1 calc R U . . .
C23 C 0.7565(2) 0.69976(19) 0.43382(13) 0.0224(4) Uani 1 1 d . . . . .
C24 C 0.7741(3) 0.8078(2) 0.39918(16) 0.0366(5) Uani 1 1 d . . . . .
H24 H 0.693611 0.852495 0.377516 0.044 Uiso 1 1 calc R U . . .
C25 C 0.9140(4) 0.8501(3) 0.3968(2) 0.0617(11) Uani 1 1 d . . . . .
H25 H 0.928130 0.924700 0.375155 0.074 Uiso 1 1 calc R U . . .
C26 C 1.0320(3) 0.7826(4) 0.4262(2) 0.0663(12) Uani 1 1 d . . . . .
H26 H 1.125721 0.811767 0.424803 0.080 Uiso 1 1 calc R U . . .
C27 C 1.0132(3) 0.6748(3) 0.45689(19) 0.0515(8) Uani 1 1 d . . . . .
H27 H 1.093744 0.628547 0.474831 0.062 Uiso 1 1 calc R U . . .
C28 C 0.8771(2) 0.6333(3) 0.46178(14) 0.0321(5) Uani 1 1 d . . . . .
H28 H 0.864658 0.558919 0.484343 0.039 Uiso 1 1 calc R U . . .
C29 C 0.61022(18) 0.65286(15) 0.44332(11) 0.0155(3) Uani 1 1 d . . . . .
H29A H 0.611747 0.570493 0.432481 0.019 Uiso 1 1 calc R U . . .
H29B H 0.541885 0.686348 0.393247 0.019 Uiso 1 1 calc R U . . .
N30 N 0.55880(15) 0.67543(12) 0.53953(10) 0.0122(3) Uani 1 1 d . . . . .
C31 C 0.53975(17) 0.79863(14) 0.55895(11) 0.0133(3) Uani 1 1 d . . . . .
H31 H 0.524877 0.840156 0.496948 0.016 Uiso 1 1 calc R U . . .
C32 C 0.40296(19) 0.80829(16) 0.61202(14) 0.0205(3) Uani 1 1 d . . . . .
H32A H 0.424042 0.846465 0.674350 0.025 Uiso 1 1 calc R U . . .
H32B H 0.327725 0.851018 0.573344 0.025 Uiso 1 1 calc R U . . .
C33 C 0.35625(19) 0.68668(16) 0.62587(13) 0.0187(3) Uani 1 1 d . . . . .
H33A H 0.399495 0.655864 0.687380 0.022 Uiso 1 1 calc R U . . .
H33B H 0.251033 0.680785 0.623545 0.022 Uiso 1 1 calc R U . . .
C34 C 0.41207(16) 0.62647(18) 0.54203(11) 0.0153(3) Uani 1 1 d . . . . .
H34A H 0.416460 0.544061 0.552644 0.018 Uiso 1 1 calc R U . . .
H34B H 0.351548 0.642202 0.481969 0.018 Uiso 1 1 calc R U . . .
C35 C 0.98767(17) 0.55285(14) 0.88071(12) 0.0132(3) Uani 1 1 d . . . . .
C36 C 0.96741(19) 0.59557(15) 0.97059(12) 0.0179(4) Uani 1 1 d . . . . .
H36 H 0.909871 0.660583 0.975941 0.021 Uiso 1 1 calc R U . . .
C37 C 1.0311(2) 0.54350(19) 1.05276(13) 0.0231(4) Uani 1 1 d . . . . .
H37 H 1.016114 0.572427 1.113945 0.028 Uiso 1 1 calc R U . . .
C38 C 1.1160(2) 0.44967(18) 1.04491(14) 0.0251(4) Uani 1 1 d . . . . .
H38 H 1.158571 0.413563 1.100849 0.030 Uiso 1 1 calc R U . . .
C39 C 1.1393(2) 0.40811(16) 0.95584(15) 0.0232(4) Uani 1 1 d . . . . .
H39 H 1.199316 0.344461 0.950902 0.028 Uiso 1 1 calc R U . . .
C40 C 1.0751(2) 0.45925(15) 0.87320(13) 0.0178(3) Uani 1 1 d . . . . .
H40 H 1.090877 0.430323 0.812163 0.021 Uiso 1 1 calc R U . . .
H41A H 0.746(3) 0.1741(19) 0.7356(19) 0.027 Uiso 1 1 d D U . . .
H41B H 0.750(3) 0.060(2) 0.7188(17) 0.027 Uiso 1 1 d D U . . .
O41 O 0.77229(15) 0.11065(14) 0.76266(9) 0.0234(3) Uani 1 1 d D . . . .
O42 O 0.55849(17) 0.05141(13) 0.87453(11) 0.0285(3) Uani 1 1 d . . . . .
H42 H 0.634348 0.061300 0.848721 0.043 Uiso 1 1 calc R U . . .
C43 C 0.4409(2) 0.09433(17) 0.81376(14) 0.0258(4) Uani 1 1 d . . . . .
H43A H 0.406898 0.036696 0.766026 0.031 Uiso 1 1 calc R U . . .
H43B H 0.470899 0.161656 0.779299 0.031 Uiso 1 1 calc R U . . .
C44 C 0.3227(2) 0.1251(3) 0.87416(15) 0.0330(4) Uani 1 1 d . . . . .
H44A H 0.240693 0.153905 0.833040 0.050 Uiso 1 1 calc R U . . .
H44B H 0.356590 0.183105 0.920418 0.050 Uiso 1 1 calc R U . . .
H44C H 0.293872 0.058093 0.908233 0.050 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 N8 1.8465(14) . ?
Ni1 N12 1.8535(14) . ?
Ni1 O20 1.8656(13) . ?
Ni1 N30 1.9331(14) . ?
C2 N8 1.403(2) . ?
C2 C3 1.413(2) . ?
C2 C7 1.420(2) . ?
C3 C4 1.383(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.394(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.371(2) . ?
C5 H5 0.9500 . ?
C6 C7 1.416(2) . ?
C6 H6 0.9500 . ?
C7 C11 1.461(2) . ?
N8 C9 1.363(2) . ?
C9 O10 1.230(2) . ?
C9 C31 1.513(2) . ?
C11 N12 1.297(2) . ?
C11 C35 1.504(2) . ?
N12 C13 1.483(2) . ?
C13 C19 1.528(2) . ?
C13 C14 1.543(2) . ?
C13 H13 1.0000 . ?
C14 O15 1.433(2) . ?
C14 C22 1.520(2) . ?
C14 H14 1.0000 . ?
O15 C16 1.428(2) . ?
C16 C17 1.469(3) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.191(3) . ?
C18 H18 0.9500 . ?
C19 O21 1.231(2) . ?
C19 O20 1.287(2) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.388(3) . ?
C23 C28 1.406(3) . ?
C23 C29 1.503(3) . ?
C24 C25 1.413(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.399(6) . ?
C25 H25 0.9500 . ?
C26 C27 1.367(6) . ?
C26 H26 0.9500 . ?
C27 C28 1.380(3) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C29 N30 1.505(2) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
N30 C34 1.502(2) . ?
N30 C31 1.502(2) . ?
C31 C32 1.554(2) . ?
C31 H31 1.0000 . ?
C32 C33 1.527(3) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.516(2) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C40 1.393(2) . ?
C35 C36 1.393(2) . ?
C36 C37 1.394(2) . ?
C36 H36 0.9500 . ?
C37 C38 1.382(3) . ?
C37 H37 0.9500 . ?
C38 C39 1.384(3) . ?
C38 H38 0.9500 . ?
C39 C40 1.396(2) . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
O41 H41A 0.87(2) . ?
O41 H41B 0.88(2) . ?
O42 C43 1.425(3) . ?
O42 H42 0.8400 . ?
C43 C44 1.509(3) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 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
N8 Ni1 N12 95.11(6) . . ?
N8 Ni1 O20 175.31(6) . . ?
N12 Ni1 O20 86.44(6) . . ?
N8 Ni1 N30 87.34(6) . . ?
N12 Ni1 N30 174.70(6) . . ?
O20 Ni1 N30 91.48(6) . . ?
N8 C2 C3 120.95(15) . . ?
N8 C2 C7 121.24(14) . . ?
C3 C2 C7 117.76(15) . . ?
C4 C3 C2 121.44(16) . . ?
C4 C3 H3 119.3 . . ?
C2 C3 H3 119.3 . . ?
C3 C4 C5 120.75(17) . . ?
C3 C4 H4 119.6 . . ?
C5 C4 H4 119.6 . . ?
C6 C5 C4 118.92(16) . . ?
C6 C5 H5 120.5 . . ?
C4 C5 H5 120.5 . . ?
C5 C6 C7 122.06(16) . . ?
C5 C6 H6 119.0 . . ?
C7 C6 H6 119.0 . . ?
C6 C7 C2 118.97(15) . . ?
C6 C7 C11 117.47(14) . . ?
C2 C7 C11 123.55(14) . . ?
C9 N8 C2 121.20(14) . . ?
C9 N8 Ni1 114.74(11) . . ?
C2 N8 Ni1 124.06(11) . . ?
O10 C9 N8 128.21(17) . . ?
O10 C9 C31 118.23(16) . . ?
N8 C9 C31 113.51(15) . . ?
N12 C11 C7 122.04(14) . . ?
N12 C11 C35 120.39(15) . . ?
C7 C11 C35 117.58(13) . . ?
C11 N12 C13 120.48(14) . . ?
C11 N12 Ni1 128.57(12) . . ?
C13 N12 Ni1 110.64(10) . . ?
N12 C13 C19 106.65(13) . . ?
N12 C13 C14 110.94(13) . . ?
C19 C13 C14 111.26(13) . . ?
N12 C13 H13 109.3 . . ?
C19 C13 H13 109.3 . . ?
C14 C13 H13 109.3 . . ?
O15 C14 C22 111.51(15) . . ?
O15 C14 C13 106.92(13) . . ?
C22 C14 C13 112.09(15) . . ?
O15 C14 H14 108.7 . . ?
C22 C14 H14 108.7 . . ?
C13 C14 H14 108.7 . . ?
C16 O15 C14 112.64(14) . . ?
O15 C16 C17 112.29(16) . . ?
O15 C16 H16A 109.1 . . ?
C17 C16 H16A 109.1 . . ?
O15 C16 H16B 109.1 . . ?
C17 C16 H16B 109.1 . . ?
H16A C16 H16B 107.9 . . ?
C18 C17 C16 177.9(2) . . ?
C17 C18 H18 180.0 . . ?
O21 C19 O20 123.99(16) . . ?
O21 C19 C13 120.38(15) . . ?
O20 C19 C13 115.62(14) . . ?
C19 O20 Ni1 114.90(11) . . ?
C14 C22 H22A 109.5 . . ?
C14 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C14 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 C28 119.7(2) . . ?
C24 C23 C29 121.0(2) . . ?
C28 C23 C29 119.2(2) . . ?
C23 C24 C25 118.7(3) . . ?
C23 C24 H24 120.7 . . ?
C25 C24 H24 120.7 . . ?
C26 C25 C24 120.3(3) . . ?
C26 C25 H25 119.9 . . ?
C24 C25 H25 119.9 . . ?
C27 C26 C25 120.5(3) . . ?
C27 C26 H26 119.8 . . ?
C25 C26 H26 119.8 . . ?
C26 C27 C28 119.9(3) . . ?
C26 C27 H27 120.1 . . ?
C28 C27 H27 120.1 . . ?
C27 C28 C23 120.9(3) . . ?
C27 C28 H28 119.5 . . ?
C23 C28 H28 119.5 . . ?
C23 C29 N30 113.02(14) . . ?
C23 C29 H29A 109.0 . . ?
N30 C29 H29A 109.0 . . ?
C23 C29 H29B 109.0 . . ?
N30 C29 H29B 109.0 . . ?
H29A C29 H29B 107.8 . . ?
C34 N30 C31 104.27(13) . . ?
C34 N30 C29 109.19(12) . . ?
C31 N30 C29 113.05(13) . . ?
C34 N30 Ni1 112.96(10) . . ?
C31 N30 Ni1 106.41(10) . . ?
C29 N30 Ni1 110.83(10) . . ?
N30 C31 C9 110.86(13) . . ?
N30 C31 C32 106.16(14) . . ?
C9 C31 C32 111.85(14) . . ?
N30 C31 H31 109.3 . . ?
C9 C31 H31 109.3 . . ?
C32 C31 H31 109.3 . . ?
C33 C32 C31 104.69(14) . . ?
C33 C32 H32A 110.8 . . ?
C31 C32 H32A 110.8 . . ?
C33 C32 H32B 110.8 . . ?
C31 C32 H32B 110.8 . . ?
H32A C32 H32B 108.9 . . ?
C34 C33 C32 102.75(15) . . ?
C34 C33 H33A 111.2 . . ?
C32 C33 H33A 111.2 . . ?
C34 C33 H33B 111.2 . . ?
C32 C33 H33B 111.2 . . ?
H33A C33 H33B 109.1 . . ?
N30 C34 C33 102.97(14) . . ?
N30 C34 H34A 111.2 . . ?
C33 C34 H34A 111.2 . . ?
N30 C34 H34B 111.2 . . ?
C33 C34 H34B 111.2 . . ?
H34A C34 H34B 109.1 . . ?
C40 C35 C36 119.56(16) . . ?
C40 C35 C11 121.55(15) . . ?
C36 C35 C11 118.88(14) . . ?
C35 C36 C37 120.38(17) . . ?
C35 C36 H36 119.8 . . ?
C37 C36 H36 119.8 . . ?
C38 C37 C36 119.79(18) . . ?
C38 C37 H37 120.1 . . ?
C36 C37 H37 120.1 . . ?
C37 C38 C39 120.23(17) . . ?
C37 C38 H38 119.9 . . ?
C39 C38 H38 119.9 . . ?
C38 C39 C40 120.35(18) . . ?
C38 C39 H39 119.8 . . ?
C40 C39 H39 119.8 . . ?
C35 C40 C39 119.67(18) . . ?
C35 C40 H40 120.2 . . ?
C39 C40 H40 120.2 . . ?
H41A O41 H41B 105(2) . . ?
C43 O42 H42 109.5 . . ?
O42 C43 C44 108.69(17) . . ?
O42 C43 H43A 110.0 . . ?
C44 C43 H43A 110.0 . . ?
O42 C43 H43B 110.0 . . ?
C44 C43 H43B 110.0 . . ?
H43A C43 H43B 108.3 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?

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
N8 C2 C3 C4 179.54(16) . . . . ?
C7 C2 C3 C4 -2.9(2) . . . . ?
C2 C3 C4 C5 0.4(3) . . . . ?
C3 C4 C5 C6 1.3(3) . . . . ?
C4 C5 C6 C7 -0.5(3) . . . . ?
C5 C6 C7 C2 -2.0(2) . . . . ?
C5 C6 C7 C11 176.91(15) . . . . ?
N8 C2 C7 C6 -178.83(14) . . . . ?
C3 C2 C7 C6 3.6(2) . . . . ?
N8 C2 C7 C11 2.3(2) . . . . ?
C3 C2 C7 C11 -175.22(15) . . . . ?
C3 C2 N8 C9 -25.5(2) . . . . ?
C7 C2 N8 C9 157.05(16) . . . . ?
C3 C2 N8 Ni1 153.78(13) . . . . ?
C7 C2 N8 Ni1 -23.7(2) . . . . ?
N12 Ni1 N8 C9 -156.07(12) . . . . ?
N30 Ni1 N8 C9 19.22(12) . . . . ?
N12 Ni1 N8 C2 24.60(13) . . . . ?
N30 Ni1 N8 C2 -160.11(13) . . . . ?
C2 N8 C9 O10 -11.6(3) . . . . ?
Ni1 N8 C9 O10 169.06(16) . . . . ?
C2 N8 C9 C31 171.15(14) . . . . ?
Ni1 N8 C9 C31 -8.20(18) . . . . ?
C6 C7 C11 N12 -165.92(15) . . . . ?
C2 C7 C11 N12 13.0(2) . . . . ?
C6 C7 C11 C35 14.0(2) . . . . ?
C2 C7 C11 C35 -167.15(14) . . . . ?
C7 C11 N12 C13 -178.50(14) . . . . ?
C35 C11 N12 C13 1.6(2) . . . . ?
C7 C11 N12 Ni1 -5.6(2) . . . . ?
C35 C11 N12 Ni1 174.53(11) . . . . ?
N8 Ni1 N12 C11 -10.51(15) . . . . ?
O20 Ni1 N12 C11 165.06(15) . . . . ?
N8 Ni1 N12 C13 162.97(11) . . . . ?
O20 Ni1 N12 C13 -21.46(11) . . . . ?
C11 N12 C13 C19 -161.27(14) . . . . ?
Ni1 N12 C13 C19 24.65(15) . . . . ?
C11 N12 C13 C14 77.42(18) . . . . ?
Ni1 N12 C13 C14 -96.66(13) . . . . ?
N12 C13 C14 O15 80.91(16) . . . . ?
C19 C13 C14 O15 -37.65(18) . . . . ?
N12 C13 C14 C22 -156.60(15) . . . . ?
C19 C13 C14 C22 84.84(18) . . . . ?
C22 C14 O15 C16 89.59(19) . . . . ?
C13 C14 O15 C16 -147.56(15) . . . . ?
C14 O15 C16 C17 78.3(2) . . . . ?
N12 C13 C19 O21 163.88(15) . . . . ?
C14 C13 C19 O21 -75.0(2) . . . . ?
N12 C13 C19 O20 -15.68(19) . . . . ?
C14 C13 C19 O20 105.42(17) . . . . ?
O21 C19 O20 Ni1 179.74(14) . . . . ?
C13 C19 O20 Ni1 -0.72(18) . . . . ?
N12 Ni1 O20 C19 12.92(12) . . . . ?
N30 Ni1 O20 C19 -162.20(12) . . . . ?
C28 C23 C24 C25 -2.7(3) . . . . ?
C29 C23 C24 C25 176.45(19) . . . . ?
C23 C24 C25 C26 1.9(4) . . . . ?
C24 C25 C26 C27 0.4(4) . . . . ?
C25 C26 C27 C28 -2.0(4) . . . . ?
C26 C27 C28 C23 1.2(3) . . . . ?
C24 C23 C28 C27 1.2(3) . . . . ?
C29 C23 C28 C27 -177.98(18) . . . . ?
C24 C23 C29 N30 -90.7(2) . . . . ?
C28 C23 C29 N30 88.5(2) . . . . ?
C23 C29 N30 C34 179.57(16) . . . . ?
C23 C29 N30 C31 64.00(19) . . . . ?
C23 C29 N30 Ni1 -55.37(17) . . . . ?
C34 N30 C31 C9 144.52(13) . . . . ?
C29 N30 C31 C9 -97.00(15) . . . . ?
Ni1 N30 C31 C9 24.89(15) . . . . ?
C34 N30 C31 C32 22.85(16) . . . . ?
C29 N30 C31 C32 141.32(14) . . . . ?
Ni1 N30 C31 C32 -96.79(13) . . . . ?
O10 C9 C31 N30 170.40(16) . . . . ?
N8 C9 C31 N30 -12.0(2) . . . . ?
O10 C9 C31 C32 -71.3(2) . . . . ?
N8 C9 C31 C32 106.25(17) . . . . ?
N30 C31 C32 C33 3.64(18) . . . . ?
C9 C31 C32 C33 -117.41(16) . . . . ?
C31 C32 C33 C34 -28.33(17) . . . . ?
C31 N30 C34 C33 -41.02(16) . . . . ?
C29 N30 C34 C33 -162.10(13) . . . . ?
Ni1 N30 C34 C33 74.09(15) . . . . ?
C32 C33 C34 N30 42.99(17) . . . . ?
N12 C11 C35 C40 72.0(2) . . . . ?
C7 C11 C35 C40 -107.90(18) . . . . ?
N12 C11 C35 C36 -108.66(19) . . . . ?
C7 C11 C35 C36 71.4(2) . . . . ?
C40 C35 C36 C37 -1.6(3) . . . . ?
C11 C35 C36 C37 179.01(16) . . . . ?
C35 C36 C37 C38 0.7(3) . . . . ?
C36 C37 C38 C39 0.7(3) . . . . ?
C37 C38 C39 C40 -1.2(3) . . . . ?
C36 C35 C40 C39 1.1(3) . . . . ?
C11 C35 C40 C39 -179.53(16) . . . . ?
C38 C39 C40 C35 0.3(3) . . . . ?

_refine_diff_density_max         0.392
_refine_diff_density_min         -0.413
_refine_diff_density_rms         0.044

