# Supplementary Information (SI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 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. 
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#######################################################################

data_complex-1
_database_code_depnum_ccdc_archive 'CCDC 2408627'
loop_
_audit_author_name
_audit_author_address
'Anangamohan Panja'
;Gokhale Memorial Girls College
India
;
_audit_update_record             
;
2025-02-13 deposited with the CCDC.	2025-02-17 downloaded from the CCDC.
;
_audit_creation_date             2024-12-08
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H28 N2 Ni O4, H2 O'
_chemical_formula_sum            'C24 H30 N2 Ni O5'
_chemical_formula_weight         485.21
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

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

_cell_length_a                   13.9644(12)
_cell_length_b                   7.8387(4)
_cell_length_c                   19.9931(14)
_cell_angle_alpha                90
_cell_angle_beta                 94.284(4)
_cell_angle_gamma                90
_cell_volume                     2182.4(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    560
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.26
_cell_measurement_theta_min      2.98
_shelx_estimated_absorpt_T_max   0.982
_shelx_estimated_absorpt_T_min   0.866
_exptl_absorpt_coefficient_mu    0.929
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.6929
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.477
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1024
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0671
_diffrn_reflns_av_unetI/netI     0.0354
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            54758
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.548
_diffrn_reflns_theta_min         2.792
_diffrn_ambient_temperature      150.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5798
_reflns_number_total             6664
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       Bruker
_computing_data_collection       Bruker
_computing_data_reduction        Bruker
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/6 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.683
_refine_diff_density_min         -0.369
_refine_diff_density_rms         0.059
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     296
_refine_ls_number_reflns         6664
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0395
_refine_ls_R_factor_gt           0.0320
_refine_ls_restrained_S_all      1.047
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0298P)²+1.2003P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0779
_refine_ls_wR_factor_ref         0.0816
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2.a Free rotating group:
 O5(H5A,H5B)
2.b Ternary CH refined with riding coordinates:
 C10(H10), C15(H15)
2.c Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C12(H12A,H12B), C14(H14A,H14B), C13(H13A,H13B)
2.d Aromatic/amide H refined with riding coordinates:
 C22(H22), C16(H16), C20(H20), C9(H9), C3(H3), C5(H5)
2.e Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C23(H23A,H23B,H23C), C8(H8A,H8B,H8C), C24(H24A,H24B,H24C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.49668(2) 0.29517(2) 0.52768(2) 0.01514(5) Uani 1 1 d . . . . .
O3 O 0.60817(7) 0.22121(12) 0.49068(5) 0.01872(19) Uani 1 1 d . . . . .
O1 O 0.57821(7) 0.36904(13) 0.59993(5) 0.01924(19) Uani 1 1 d . . . . .
O2 O 0.71649(7) 0.44120(14) 0.69129(5) 0.0241(2) Uani 1 1 d . . . . .
O4 O 0.77982(7) 0.18061(14) 0.45010(5) 0.0246(2) Uani 1 1 d . . . . .
O5 O 0.77591(9) 0.21507(18) 0.59354(6) 0.0378(3) Uani 1 1 d G . . . .
H5A H 0.737041 0.274447 0.616403 0.057 Uiso 1 1 d G U . . .
H5B H 0.747902 0.211146 0.553224 0.057 Uiso 1 1 d G U . . .
N2 N 0.41442(8) 0.19975(15) 0.46010(6) 0.0190(2) Uani 1 1 d . . . . .
N1 N 0.38653(8) 0.38484(15) 0.56089(6) 0.0187(2) Uani 1 1 d . . . . .
C18 C 0.61323(9) 0.14403(17) 0.43289(6) 0.0169(2) Uani 1 1 d . . . . .
C1 C 0.55311(10) 0.44575(17) 0.65418(7) 0.0178(2) Uani 1 1 d . . . . .
C17 C 0.53447(10) 0.07985(17) 0.39276(7) 0.0187(2) Uani 1 1 d . . . . .
C22 C 0.54746(11) -0.01022(19) 0.33276(7) 0.0224(3) Uani 1 1 d . . . . .
H22 H 0.492921 -0.054845 0.307362 0.027 Uiso 1 1 calc R U . . .
C2 C 0.62553(10) 0.48871(18) 0.70573(7) 0.0199(3) Uani 1 1 d . . . . .
C16 C 0.43838(10) 0.10717(19) 0.41083(7) 0.0211(3) Uani 1 1 d . . . . .
H16 H 0.388123 0.052457 0.384281 0.025 Uiso 1 1 calc R U . . .
C6 C 0.45833(10) 0.49223(18) 0.66648(7) 0.0199(3) Uani 1 1 d . . . . .
C19 C 0.70594(10) 0.11754(17) 0.40839(7) 0.0188(2) Uani 1 1 d . . . . .
C10 C 0.30272(10) 0.38018(19) 0.51070(7) 0.0221(3) Uani 1 1 d . . . . .
H10 H 0.309635 0.475711 0.478264 0.026 Uiso 1 1 calc R U . . .
C20 C 0.71681(10) 0.03241(18) 0.34928(7) 0.0218(3) Uani 1 1 d . . . . .
H20 H 0.779301 0.018374 0.334297 0.026 Uiso 1 1 calc R U . . .
C15 C 0.31141(10) 0.21337(18) 0.47328(7) 0.0207(3) Uani 1 1 d . . . . .
H15 H 0.295747 0.118029 0.503853 0.025 Uiso 1 1 calc R U . . .
C21 C 0.63689(11) -0.03456(19) 0.31042(7) 0.0239(3) Uani 1 1 d . . . . .
C9 C 0.38040(10) 0.46110(18) 0.61735(7) 0.0213(3) Uani 1 1 d . . . . .
H9 H 0.318681 0.500243 0.627339 0.026 Uiso 1 1 calc R U . . .
C3 C 0.60423(11) 0.57203(19) 0.76343(7) 0.0227(3) Uani 1 1 d . . . . .
H3 H 0.654461 0.597391 0.796632 0.027 Uiso 1 1 calc R U . . .
C11 C 0.20354(10) 0.3933(2) 0.53739(8) 0.0260(3) Uani 1 1 d . . . . .
H11A H 0.197973 0.501770 0.562186 0.031 Uiso 1 1 calc R U . . .
H11B H 0.193770 0.297830 0.568558 0.031 Uiso 1 1 calc R U . . .
C4 C 0.50933(11) 0.62046(19) 0.77420(7) 0.0244(3) Uani 1 1 d . . . . .
C7 C 0.79488(11) 0.4974(2) 0.73540(8) 0.0278(3) Uani 1 1 d . . . . .
H7A H 0.855446 0.466978 0.716639 0.042 Uiso 1 1 calc R U . . .
H7B H 0.791676 0.442464 0.779205 0.042 Uiso 1 1 calc R U . . .
H7C H 0.791480 0.621496 0.740724 0.042 Uiso 1 1 calc R U . . .
C5 C 0.43847(11) 0.57997(19) 0.72574(7) 0.0239(3) Uani 1 1 d . . . . .
H5 H 0.374116 0.611685 0.732093 0.029 Uiso 1 1 calc R U . . .
C12 C 0.12738(11) 0.3866(2) 0.47806(10) 0.0357(4) Uani 1 1 d . . . . .
H12A H 0.062754 0.386936 0.495315 0.043 Uiso 1 1 calc R U . . .
H12B H 0.132989 0.490054 0.450189 0.043 Uiso 1 1 calc R U . . .
C14 C 0.23941(10) 0.2093(2) 0.41209(8) 0.0254(3) Uani 1 1 d . . . . .
H14A H 0.244893 0.099842 0.387983 0.030 Uiso 1 1 calc R U . . .
H14B H 0.253316 0.303093 0.381095 0.030 Uiso 1 1 calc R U . . .
C23 C 0.87543(11) 0.1532(2) 0.43246(9) 0.0303(3) Uani 1 1 d . . . . .
H23A H 0.884658 0.210355 0.389826 0.045 Uiso 1 1 calc R U . . .
H23B H 0.886799 0.030547 0.427819 0.045 Uiso 1 1 calc R U . . .
H23C H 0.920712 0.199817 0.467598 0.045 Uiso 1 1 calc R U . . .
C8 C 0.48907(13) 0.7205(2) 0.83607(9) 0.0337(4) Uani 1 1 d . . . . .
H8A H 0.524713 0.670301 0.875341 0.051 Uiso 1 1 calc R U . . .
H8B H 0.420124 0.716834 0.842181 0.051 Uiso 1 1 calc R U . . .
H8C H 0.509227 0.839170 0.830862 0.051 Uiso 1 1 calc R U . . .
C24 C 0.65089(13) -0.1297(3) 0.24628(8) 0.0352(4) Uani 1 1 d . . . . .
H24A H 0.590131 -0.182689 0.229693 0.053 Uiso 1 1 calc R U . . .
H24B H 0.699778 -0.218266 0.254908 0.053 Uiso 1 1 calc R U . . .
H24C H 0.671844 -0.049895 0.212575 0.053 Uiso 1 1 calc R U . . .
C13 C 0.13764(11) 0.2291(2) 0.43458(9) 0.0325(3) Uani 1 1 d . . . . .
H13A H 0.091734 0.237106 0.394507 0.039 Uiso 1 1 calc R U . . .
H13B H 0.121022 0.126547 0.460172 0.039 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 O3 1.8651(10) . ?
Ni1 O1 1.8634(10) . ?
Ni1 N2 1.8636(12) . ?
Ni1 N1 1.8584(11) . ?
O3 C18 1.3109(16) . ?
O1 C1 1.3108(16) . ?
O2 C2 1.3748(17) . ?
O2 C7 1.4233(17) . ?
O4 C19 1.3695(17) . ?
O4 C23 1.4224(17) . ?
O5 H5A 0.8702 . ?
O5 H5B 0.8699 . ?
N2 C16 1.2876(18) . ?
N2 C15 1.4855(17) . ?
N1 C10 1.4841(18) . ?
N1 C9 1.2857(18) . ?
C18 C17 1.4053(19) . ?
C18 C19 1.4332(18) . ?
C1 C2 1.4292(19) . ?
C1 C6 1.4118(19) . ?
C17 C22 1.4153(19) . ?
C17 C16 1.4316(19) . ?
C22 H22 0.9500 . ?
C22 C21 1.371(2) . ?
C2 C3 1.3773(19) . ?
C16 H16 0.9500 . ?
C6 C9 1.4315(19) . ?
C6 C5 1.4153(19) . ?
C19 C20 1.3753(19) . ?
C10 H10 1.0000 . ?
C10 C15 1.516(2) . ?
C10 C11 1.5244(19) . ?
C20 H20 0.9500 . ?
C20 C21 1.413(2) . ?
C15 H15 1.0000 . ?
C15 C14 1.525(2) . ?
C21 C24 1.509(2) . ?
C9 H9 0.9500 . ?
C3 H3 0.9500 . ?
C3 C4 1.410(2) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.534(2) . ?
C4 C5 1.369(2) . ?
C4 C8 1.509(2) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C5 H5 0.9500 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.523(2) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C13 1.530(2) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?

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 O3 85.66(4) . . ?
O1 Ni1 N2 174.04(5) . . ?
N2 Ni1 O3 94.32(5) . . ?
N1 Ni1 O3 175.50(5) . . ?
N1 Ni1 O1 94.57(5) . . ?
N1 Ni1 N2 85.93(5) . . ?
C18 O3 Ni1 126.49(9) . . ?
C1 O1 Ni1 126.75(9) . . ?
C2 O2 C7 117.77(11) . . ?
C19 O4 C23 118.22(12) . . ?
H5A O5 H5B 104.5 . . ?
C16 N2 Ni1 126.84(10) . . ?
C16 N2 C15 119.11(12) . . ?
C15 N2 Ni1 113.28(9) . . ?
C10 N1 Ni1 112.40(9) . . ?
C9 N1 Ni1 126.92(10) . . ?
C9 N1 C10 120.27(12) . . ?
O3 C18 C17 125.24(12) . . ?
O3 C18 C19 118.54(12) . . ?
C17 C18 C19 116.20(12) . . ?
O1 C1 C2 119.09(12) . . ?
O1 C1 C6 125.08(12) . . ?
C6 C1 C2 115.83(12) . . ?
C18 C17 C22 121.20(12) . . ?
C18 C17 C16 120.71(12) . . ?
C22 C17 C16 118.07(12) . . ?
C17 C22 H22 119.2 . . ?
C21 C22 C17 121.55(13) . . ?
C21 C22 H22 119.2 . . ?
O2 C2 C1 113.57(12) . . ?
O2 C2 C3 124.40(13) . . ?
C3 C2 C1 122.02(13) . . ?
N2 C16 C17 125.41(13) . . ?
N2 C16 H16 117.3 . . ?
C17 C16 H16 117.3 . . ?
C1 C6 C9 120.73(12) . . ?
C1 C6 C5 121.07(13) . . ?
C5 C6 C9 118.09(13) . . ?
O4 C19 C18 113.47(12) . . ?
O4 C19 C20 124.88(12) . . ?
C20 C19 C18 121.63(13) . . ?
N1 C10 H10 108.1 . . ?
N1 C10 C15 105.47(11) . . ?
N1 C10 C11 116.93(12) . . ?
C15 C10 H10 108.1 . . ?
C15 C10 C11 109.84(12) . . ?
C11 C10 H10 108.1 . . ?
C19 C20 H20 119.3 . . ?
C19 C20 C21 121.31(13) . . ?
C21 C20 H20 119.3 . . ?
N2 C15 C10 105.30(11) . . ?
N2 C15 H15 108.3 . . ?
N2 C15 C14 116.45(12) . . ?
C10 C15 H15 108.3 . . ?
C10 C15 C14 109.98(12) . . ?
C14 C15 H15 108.3 . . ?
C22 C21 C20 118.08(13) . . ?
C22 C21 C24 121.65(14) . . ?
C20 C21 C24 120.27(14) . . ?
N1 C9 C6 125.77(13) . . ?
N1 C9 H9 117.1 . . ?
C6 C9 H9 117.1 . . ?
C2 C3 H3 119.3 . . ?
C2 C3 C4 121.31(13) . . ?
C4 C3 H3 119.3 . . ?
C10 C11 H11A 109.9 . . ?
C10 C11 H11B 109.9 . . ?
C10 C11 C12 108.82(13) . . ?
H11A C11 H11B 108.3 . . ?
C12 C11 H11A 109.9 . . ?
C12 C11 H11B 109.9 . . ?
C3 C4 C8 120.05(14) . . ?
C5 C4 C3 117.85(13) . . ?
C5 C4 C8 122.04(14) . . ?
O2 C7 H7A 109.5 . . ?
O2 C7 H7B 109.5 . . ?
O2 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C5 H5 119.0 . . ?
C4 C5 C6 121.90(14) . . ?
C4 C5 H5 119.0 . . ?
C11 C12 H12A 109.1 . . ?
C11 C12 H12B 109.1 . . ?
H12A C12 H12B 107.9 . . ?
C13 C12 C11 112.32(14) . . ?
C13 C12 H12A 109.1 . . ?
C13 C12 H12B 109.1 . . ?
C15 C14 H14A 109.8 . . ?
C15 C14 H14B 109.8 . . ?
C15 C14 C13 109.47(13) . . ?
H14A C14 H14B 108.2 . . ?
C13 C14 H14A 109.8 . . ?
C13 C14 H14B 109.8 . . ?
O4 C23 H23A 109.5 . . ?
O4 C23 H23B 109.5 . . ?
O4 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C4 C8 H8A 109.5 . . ?
C4 C8 H8B 109.5 . . ?
C4 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C12 C13 C14 112.28(14) . . ?
C12 C13 H13A 109.1 . . ?
C12 C13 H13B 109.1 . . ?
C14 C13 H13A 109.1 . . ?
C14 C13 H13B 109.1 . . ?
H13A C13 H13B 107.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ni1 O3 C18 C17 -10.20(19) . . . . ?
Ni1 O3 C18 C19 171.51(9) . . . . ?
Ni1 O1 C1 C2 178.01(9) . . . . ?
Ni1 O1 C1 C6 -2.5(2) . . . . ?
Ni1 N2 C16 C17 -9.7(2) . . . . ?
Ni1 N2 C15 C10 33.30(13) . . . . ?
Ni1 N2 C15 C14 155.42(10) . . . . ?
Ni1 N1 C10 C15 37.89(13) . . . . ?
Ni1 N1 C10 C11 160.27(10) . . . . ?
Ni1 N1 C9 C6 -0.1(2) . . . . ?
O3 Ni1 O1 C1 179.66(11) . . . . ?
O3 Ni1 N2 C16 4.22(13) . . . . ?
O3 Ni1 N2 C15 173.97(9) . . . . ?
O3 C18 C17 C22 -176.43(13) . . . . ?
O3 C18 C17 C16 4.9(2) . . . . ?
O3 C18 C19 O4 -0.64(18) . . . . ?
O3 C18 C19 C20 177.77(13) . . . . ?
O1 Ni1 O3 C18 179.43(11) . . . . ?
O1 Ni1 N1 C10 169.69(9) . . . . ?
O1 Ni1 N1 C9 -2.94(13) . . . . ?
O1 C1 C2 O2 -0.28(18) . . . . ?
O1 C1 C2 C3 178.83(13) . . . . ?
O1 C1 C6 C9 -1.8(2) . . . . ?
O1 C1 C6 C5 -177.89(13) . . . . ?
O2 C2 C3 C4 178.50(13) . . . . ?
O4 C19 C20 C21 177.48(13) . . . . ?
N2 Ni1 O3 C18 5.40(11) . . . . ?
N2 Ni1 N1 C10 -16.26(9) . . . . ?
N2 Ni1 N1 C9 171.11(13) . . . . ?
N2 C15 C14 C13 -178.59(13) . . . . ?
N1 Ni1 O1 C1 4.18(12) . . . . ?
N1 Ni1 N2 C16 179.71(13) . . . . ?
N1 Ni1 N2 C15 -10.54(9) . . . . ?
N1 C10 C15 N2 -43.54(14) . . . . ?
N1 C10 C15 C14 -169.76(11) . . . . ?
N1 C10 C11 C12 179.84(13) . . . . ?
C18 C17 C22 C21 -1.8(2) . . . . ?
C18 C17 C16 N2 5.6(2) . . . . ?
C18 C19 C20 C21 -0.7(2) . . . . ?
C1 C2 C3 C4 -0.5(2) . . . . ?
C1 C6 C9 N1 3.1(2) . . . . ?
C1 C6 C5 C4 -1.4(2) . . . . ?
C17 C18 C19 O4 -179.09(12) . . . . ?
C17 C18 C19 C20 -0.68(19) . . . . ?
C17 C22 C21 C20 0.3(2) . . . . ?
C17 C22 C21 C24 -179.66(15) . . . . ?
C22 C17 C16 N2 -173.12(14) . . . . ?
C2 C1 C6 C9 177.76(13) . . . . ?
C2 C1 C6 C5 1.6(2) . . . . ?
C2 C3 C4 C5 0.8(2) . . . . ?
C2 C3 C4 C8 -176.49(14) . . . . ?
C16 N2 C15 C10 -156.08(13) . . . . ?
C16 N2 C15 C14 -33.96(19) . . . . ?
C16 C17 C22 C21 176.90(14) . . . . ?
C6 C1 C2 O2 -179.84(12) . . . . ?
C6 C1 C2 C3 -0.7(2) . . . . ?
C19 C18 C17 C22 1.90(19) . . . . ?
C19 C18 C17 C16 -176.74(12) . . . . ?
C19 C20 C21 C22 0.9(2) . . . . ?
C19 C20 C21 C24 -179.10(15) . . . . ?
C10 N1 C9 C6 -172.18(13) . . . . ?
C10 C15 C14 C13 -58.96(16) . . . . ?
C10 C11 C12 C13 54.88(19) . . . . ?
C15 N2 C16 C17 -178.95(13) . . . . ?
C15 C10 C11 C12 -60.07(16) . . . . ?
C15 C14 C13 C12 53.68(19) . . . . ?
C9 N1 C10 C15 -148.92(13) . . . . ?
C9 N1 C10 C11 -26.54(19) . . . . ?
C9 C6 C5 C4 -177.60(14) . . . . ?
C3 C4 C5 C6 0.1(2) . . . . ?
C11 C10 C15 N2 -170.37(11) . . . . ?
C11 C10 C15 C14 63.41(15) . . . . ?
C11 C12 C13 C14 -52.7(2) . . . . ?
C7 O2 C2 C1 172.17(12) . . . . ?
C7 O2 C2 C3 -6.9(2) . . . . ?
C5 C6 C9 N1 179.37(14) . . . . ?
C23 O4 C19 C18 176.67(13) . . . . ?
C23 O4 C19 C20 -1.7(2) . . . . ?
C8 C4 C5 C6 177.37(15) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_complex-2
_database_code_depnum_ccdc_archive 'CCDC 2408628'
loop_
_audit_author_name
_audit_author_address
'Anangamohan Panja'
;Gokhale Memorial Girls College
India
;
_audit_update_record             
;
2025-02-13 deposited with the CCDC.	2025-02-17 downloaded from the CCDC.
;
_audit_creation_date             2024-12-08
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H28 N2 Ni O4, H2 O'
_chemical_formula_sum            'C24 H30 N2 Ni O5'
_chemical_formula_weight         485.21
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

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

_cell_length_a                   11.3463(7)
_cell_length_b                   16.1675(9)
_cell_length_c                   24.1553(15)
_cell_angle_alpha                90
_cell_angle_beta                 91.281(2)
_cell_angle_gamma                90
_cell_volume                     4430.0(5)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    576
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.14
_cell_measurement_theta_min      2.96
_shelx_estimated_absorpt_T_max   0.964
_shelx_estimated_absorpt_T_min   0.853
_exptl_absorpt_coefficient_mu    0.915
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6705
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Brown
_exptl_crystal_density_diffrn    1.455
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Block
_exptl_crystal_F_000             2048
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0497
_diffrn_reflns_av_unetI/netI     0.0242
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            98144
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.165
_diffrn_reflns_theta_min         2.105
_diffrn_ambient_temperature      150.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'photon 100 CMOS'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7845
_reflns_number_total             9807
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       Bruker
_computing_data_collection       Bruker
_computing_data_reduction        Bruker
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/6 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.703
_refine_diff_density_min         -0.536
_refine_diff_density_rms         0.059
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     596
_refine_ls_number_reflns         9807
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0555
_refine_ls_R_factor_gt           0.0394
_refine_ls_restrained_S_all      1.067
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0411P)²+4.0872P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0937
_refine_ls_wR_factor_ref         0.1020
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2.a Free rotating group:
 O5A(H5AA,H5AB)
2.b Ternary CH refined with riding coordinates:
 C15A(H15A), C10A(H10A), C10B(H10B), C15B(H15B)
2.c Secondary CH2 refined with riding coordinates:
 C14A(H14A,H14B), C13A(H13A,H13B), C12A(H12A,H12B), C11A(H11A,H11B), C11B(H11C,
 H11D), C12B(H12C,H12D), C13B(H13C,H13D), C14B(H14C,H14D)
2.d Aromatic/amide H refined with riding coordinates:
 C20A(H20A), C22A(H22A), C16A(H16A), C3A(H3A), C5A(H5A), C3B(H3B), C5B(H5B),
 C9B(H9B), C16B(H16B), C20B(H20B), C22B(H22B), C9A(H9A)
2.e Idealised Me refined as rotating group:
 C23A(H23A,H23B,H23C), C24A(H24A,H24B,H24C), C7A(H7AA,H7AB,H7AC), C8A(H8AA,
 H8AB,H8AC), C7B(H7BA,H7BB,H7BC), C8B(H8BA,H8BB,H8BC), C23B(H23D,H23E,H23F),
 C24B(H24D,H24E,H24F)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1A Ni 0.40535(2) 0.59250(2) 0.27056(2) 0.02428(8) Uani 1 1 d . . . . .
O3A O 0.42799(13) 0.58281(10) 0.34660(6) 0.0271(3) Uani 1 1 d . . . . .
O4A O 0.40322(15) 0.56902(12) 0.45406(7) 0.0375(4) Uani 1 1 d . . . . .
O1A O 0.31712(14) 0.49700(10) 0.27630(6) 0.0298(4) Uani 1 1 d . . . . .
O2A O 0.20516(16) 0.36388(11) 0.30426(7) 0.0399(4) Uani 1 1 d . . . . .
N2A N 0.51093(16) 0.67852(12) 0.26350(8) 0.0268(4) Uani 1 1 d . . . . .
N1A N 0.36686(16) 0.61119(12) 0.19645(8) 0.0275(4) Uani 1 1 d . . . . .
C18A C 0.49795(19) 0.62793(14) 0.37815(9) 0.0263(5) Uani 1 1 d . . . . .
C19A C 0.4918(2) 0.62001(15) 0.43693(9) 0.0298(5) Uani 1 1 d . . . . .
C20A C 0.5695(2) 0.66078(16) 0.47213(10) 0.0334(5) Uani 1 1 d . . . . .
H20A H 0.565140 0.652371 0.510954 0.040 Uiso 1 1 calc R U . . .
C21A C 0.6553(2) 0.71471(17) 0.45129(10) 0.0353(6) Uani 1 1 d . . . . .
C22A C 0.6567(2) 0.72870(16) 0.39562(10) 0.0329(5) Uani 1 1 d . . . . .
H22A H 0.711155 0.767472 0.381391 0.040 Uiso 1 1 calc R U . . .
C17A C 0.57896(19) 0.68688(14) 0.35858(9) 0.0274(5) Uani 1 1 d . . . . .
C23A C 0.3770(2) 0.57050(19) 0.51180(10) 0.0430(6) Uani 1 1 d . . . . .
H23A H 0.445946 0.551699 0.533456 0.064 Uiso 1 1 calc R U . . .
H23B H 0.310140 0.533783 0.518680 0.064 Uiso 1 1 calc R U . . .
H23C H 0.356828 0.627036 0.522763 0.064 Uiso 1 1 calc R U . . .
C24A C 0.7435(2) 0.7555(2) 0.49048(12) 0.0524(8) Uani 1 1 d . . . . .
H24A H 0.819526 0.760740 0.472291 0.079 Uiso 1 1 calc R U . . .
H24B H 0.753324 0.721637 0.523920 0.079 Uiso 1 1 calc R U . . .
H24C H 0.714904 0.810518 0.500610 0.079 Uiso 1 1 calc R U . . .
C16A C 0.5794(2) 0.70959(14) 0.30155(10) 0.0285(5) Uani 1 1 d . . . . .
H16A H 0.634208 0.750636 0.290720 0.034 Uiso 1 1 calc R U . . .
C15A C 0.5251(2) 0.70778(15) 0.20615(9) 0.0301(5) Uani 1 1 d . . . . .
H15A H 0.546482 0.767779 0.206112 0.036 Uiso 1 1 calc R U . . .
C14A C 0.6202(2) 0.65760(16) 0.17853(10) 0.0352(5) Uani 1 1 d . . . . .
H14A H 0.602487 0.597917 0.182210 0.042 Uiso 1 1 calc R U . . .
H14B H 0.697181 0.668459 0.197200 0.042 Uiso 1 1 calc R U . . .
C13A C 0.6272(2) 0.68015(18) 0.11717(11) 0.0395(6) Uani 1 1 d . . . . .
H13A H 0.648254 0.739285 0.113458 0.047 Uiso 1 1 calc R U . . .
H13B H 0.689475 0.646816 0.099732 0.047 Uiso 1 1 calc R U . . .
C12A C 0.5093(2) 0.66387(17) 0.08785(11) 0.0394(6) Uani 1 1 d . . . . .
H12A H 0.491704 0.603920 0.088816 0.047 Uiso 1 1 calc R U . . .
H12B H 0.513782 0.680955 0.048600 0.047 Uiso 1 1 calc R U . . .
C11A C 0.4110(2) 0.71145(16) 0.11558(10) 0.0354(5) Uani 1 1 d . . . . .
H11A H 0.334616 0.695875 0.097888 0.042 Uiso 1 1 calc R U . . .
H11B H 0.422867 0.771379 0.109404 0.042 Uiso 1 1 calc R U . . .
C10A C 0.4052(2) 0.69529(15) 0.17784(9) 0.0292(5) Uani 1 1 d . . . . .
H10A H 0.349714 0.736665 0.193670 0.035 Uiso 1 1 calc R U . . .
C6A C 0.24639(19) 0.48913(15) 0.18154(9) 0.0272(5) Uani 1 1 d . . . . .
C1A C 0.25654(19) 0.46065(14) 0.23653(9) 0.0269(5) Uani 1 1 d . . . . .
C2A C 0.1916(2) 0.38791(15) 0.25000(10) 0.0307(5) Uani 1 1 d . . . . .
C3A C 0.1207(2) 0.34886(15) 0.21125(10) 0.0321(5) Uani 1 1 d . . . . .
H3A H 0.077171 0.301339 0.221649 0.039 Uiso 1 1 calc R U . . .
C4A C 0.1113(2) 0.37801(15) 0.15644(10) 0.0317(5) Uani 1 1 d . . . . .
C5A C 0.17459(19) 0.44625(15) 0.14230(10) 0.0302(5) Uani 1 1 d . . . . .
H5A H 0.170412 0.465554 0.105164 0.036 Uiso 1 1 calc R U . . .
C7A C 0.1238(2) 0.30372(17) 0.32407(12) 0.0431(6) Uani 1 1 d . . . . .
H7AA H 0.043043 0.323631 0.317824 0.065 Uiso 1 1 calc R U . . .
H7AB H 0.138174 0.294778 0.363774 0.065 Uiso 1 1 calc R U . . .
H7AC H 0.134550 0.251528 0.304167 0.065 Uiso 1 1 calc R U . . .
C8A C 0.0298(2) 0.33441(17) 0.11547(11) 0.0403(6) Uani 1 1 d . . . . .
H8AA H 0.027465 0.365053 0.080456 0.060 Uiso 1 1 calc R U . . .
H8AB H -0.049657 0.331721 0.130439 0.060 Uiso 1 1 calc R U . . .
H8AC H 0.058867 0.278235 0.108985 0.060 Uiso 1 1 calc R U . . .
Ni1B Ni 0.10135(3) 0.66086(2) 0.26017(2) 0.02921(9) Uani 1 1 d . . . . .
O1B O 0.18968(15) 0.75663(11) 0.25646(7) 0.0341(4) Uani 1 1 d . . . . .
O2B O 0.30950(17) 0.88710(11) 0.22981(8) 0.0424(4) Uani 1 1 d . . . . .
O4B O 0.09925(15) 0.70566(12) 0.07939(7) 0.0401(4) Uani 1 1 d . . . . .
N1B N 0.13783(17) 0.64002(13) 0.33430(9) 0.0331(4) Uani 1 1 d . . . . .
N2B N 0.00000(17) 0.57138(12) 0.26389(8) 0.0316(4) Uani 1 1 d . . . . .
C1B C 0.2544(2) 0.78961(15) 0.29624(10) 0.0317(5) Uani 1 1 d . . . . .
C2B C 0.3231(2) 0.86106(15) 0.28355(11) 0.0345(5) Uani 1 1 d . . . . .
C3B C 0.3967(2) 0.89722(15) 0.32241(12) 0.0372(6) Uani 1 1 d . . . . .
H3B H 0.442866 0.943598 0.312282 0.045 Uiso 1 1 calc R U . . .
C4B C 0.4050(2) 0.86682(16) 0.37703(12) 0.0376(6) Uani 1 1 d . . . . .
C5B C 0.3392(2) 0.79915(16) 0.39032(11) 0.0370(6) Uani 1 1 d . . . . .
H5B H 0.343617 0.778288 0.427072 0.044 Uiso 1 1 calc R U . . .
C6B C 0.2646(2) 0.75921(15) 0.35079(10) 0.0323(5) Uani 1 1 d . . . . .
C7B C 0.3900(3) 0.94768(18) 0.20966(13) 0.0472(7) Uani 1 1 d . . . . .
H7BA H 0.378766 0.999912 0.229446 0.071 Uiso 1 1 calc R U . . .
H7BB H 0.375139 0.956303 0.169956 0.071 Uiso 1 1 calc R U . . .
H7BC H 0.471031 0.928286 0.215794 0.071 Uiso 1 1 calc R U . . .
C8B C 0.4878(3) 0.90813(18) 0.41851(13) 0.0485(7) Uani 1 1 d . . . . .
H8BA H 0.490653 0.875821 0.452840 0.073 Uiso 1 1 calc R U . . .
H8BB H 0.459428 0.964076 0.426341 0.073 Uiso 1 1 calc R U . . .
H8BC H 0.566934 0.911224 0.403197 0.073 Uiso 1 1 calc R U . . .
C9B C 0.2068(2) 0.68348(16) 0.36609(11) 0.0347(5) Uani 1 1 d . . . . .
H9B H 0.220716 0.663792 0.402713 0.042 Uiso 1 1 calc R U . . .
C10B C 0.0997(2) 0.55507(16) 0.35185(10) 0.0350(5) Uani 1 1 d . . . . .
H10B H 0.158632 0.514794 0.337569 0.042 Uiso 1 1 calc R U . . .
C11B C 0.0886(3) 0.53911(18) 0.41413(11) 0.0430(6) Uani 1 1 d . . . . .
H11C H 0.080111 0.478910 0.420400 0.052 Uiso 1 1 calc R U . . .
H11D H 0.161938 0.557408 0.433466 0.052 Uiso 1 1 calc R U . . .
C12B C -0.0150(3) 0.58333(18) 0.43879(11) 0.0461(7) Uani 1 1 d . . . . .
H12C H -0.002687 0.643849 0.436515 0.055 Uiso 1 1 calc R U . . .
H12D H -0.020932 0.568201 0.478344 0.055 Uiso 1 1 calc R U . . .
C13B C -0.1289(3) 0.56023(18) 0.40806(12) 0.0469(7) Uani 1 1 d . . . . .
H13C H -0.195949 0.589773 0.424557 0.056 Uiso 1 1 calc R U . . .
H13D H -0.143017 0.500049 0.411543 0.056 Uiso 1 1 calc R U . . .
C14B C -0.1201(2) 0.58347(17) 0.34680(11) 0.0403(6) Uani 1 1 d . . . . .
H14C H -0.194069 0.567892 0.326889 0.048 Uiso 1 1 calc R U . . .
H14D H -0.109881 0.644044 0.343332 0.048 Uiso 1 1 calc R U . . .
C15B C -0.0164(2) 0.53938(15) 0.32078(10) 0.0345(5) Uani 1 1 d . . . . .
H15B H -0.032285 0.478569 0.319257 0.041 Uiso 1 1 calc R U . . .
C16B C -0.0607(2) 0.53813(15) 0.22415(10) 0.0322(5) Uani 1 1 d . . . . .
H16B H -0.111032 0.493365 0.233170 0.039 Uiso 1 1 calc R U . . .
C17B C -0.05834(19) 0.56346(14) 0.16724(10) 0.0288(5) Uani 1 1 d . . . . .
C18B C 0.01636(19) 0.62855(14) 0.15079(10) 0.0281(5) Uani 1 1 d . . . . .
C19B C 0.0204(2) 0.64442(15) 0.09288(10) 0.0307(5) Uani 1 1 d . . . . .
C20B C -0.0480(2) 0.60145(15) 0.05536(10) 0.0324(5) Uani 1 1 d . . . . .
H20B H -0.043569 0.614607 0.017136 0.039 Uiso 1 1 calc R U . . .
C21B C -0.1248(2) 0.53811(15) 0.07214(11) 0.0327(5) Uani 1 1 d . . . . .
C22B C -0.1280(2) 0.51999(15) 0.12757(10) 0.0318(5) Uani 1 1 d . . . . .
H22B H -0.178462 0.477045 0.139669 0.038 Uiso 1 1 calc R U . . .
C23B C 0.0982(3) 0.7348(2) 0.02407(12) 0.0519(8) Uani 1 1 d . . . . .
H23D H 0.125159 0.690790 -0.000495 0.078 Uiso 1 1 calc R U . . .
H23E H 0.150809 0.782633 0.021348 0.078 Uiso 1 1 calc R U . . .
H23F H 0.017846 0.751170 0.013089 0.078 Uiso 1 1 calc R U . . .
C24B C -0.2009(2) 0.49389(18) 0.02944(12) 0.0436(6) Uani 1 1 d . . . . .
H24D H -0.236526 0.445023 0.046269 0.065 Uiso 1 1 calc R U . . .
H24E H -0.152269 0.476724 -0.001565 0.065 Uiso 1 1 calc R U . . .
H24F H -0.263162 0.531213 0.015908 0.065 Uiso 1 1 calc R U . . .
O5B O 0.1653(2) 0.85112(16) 0.13750(12) 0.0575(6) Uani 1 1 d . . . . .
O5A O 0.3681(2) 0.40937(14) 0.39209(10) 0.0650(7) Uani 1 1 d G . . . .
H5AA H 0.345630 0.404773 0.357563 0.097 Uiso 1 1 d G U . . .
H5AB H 0.338186 0.456110 0.402774 0.097 Uiso 1 1 d G U . . .
O3B O 0.08163(14) 0.67351(10) 0.18435(7) 0.0297(3) Uani 1 1 d . . . . .
C9A C 0.30056(19) 0.56540(15) 0.16515(9) 0.0294(5) Uani 1 1 d . . . . .
H9A H 0.286312 0.583537 0.128198 0.035 Uiso 1 1 calc R U . . .
H5BA H 0.157(3) 0.804(3) 0.1310(17) 0.076(14) Uiso 1 1 d . . . . .
H5BB H 0.192(3) 0.851(2) 0.1717(17) 0.071(12) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1A O3A 1.8556(15) . ?
Ni1A O1A 1.8470(16) . ?
Ni1A N2A 1.8460(19) . ?
Ni1A N1A 1.8578(19) . ?
O3A C18A 1.310(3) . ?
O4A C19A 1.371(3) . ?
O4A C23A 1.433(3) . ?
O1A C1A 1.308(3) . ?
O2A C2A 1.372(3) . ?
O2A C7A 1.430(3) . ?
N2A C16A 1.292(3) . ?
N2A C15A 1.476(3) . ?
N1A C10A 1.500(3) . ?
N1A C9A 1.288(3) . ?
C18A C19A 1.429(3) . ?
C18A C17A 1.413(3) . ?
C19A C20A 1.379(3) . ?
C20A H20A 0.9500 . ?
C20A C21A 1.408(4) . ?
C21A C22A 1.364(3) . ?
C21A C24A 1.513(3) . ?
C22A H22A 0.9500 . ?
C22A C17A 1.414(3) . ?
C17A C16A 1.426(3) . ?
C23A H23A 0.9800 . ?
C23A H23B 0.9800 . ?
C23A H23C 0.9800 . ?
C24A H24A 0.9800 . ?
C24A H24B 0.9800 . ?
C24A H24C 0.9800 . ?
C16A H16A 0.9500 . ?
C15A H15A 1.0000 . ?
C15A C14A 1.517(3) . ?
C15A C10A 1.522(3) . ?
C14A H14A 0.9900 . ?
C14A H14B 0.9900 . ?
C14A C13A 1.530(3) . ?
C13A H13A 0.9900 . ?
C13A H13B 0.9900 . ?
C13A C12A 1.523(4) . ?
C12A H12A 0.9900 . ?
C12A H12B 0.9900 . ?
C12A C11A 1.523(4) . ?
C11A H11A 0.9900 . ?
C11A H11B 0.9900 . ?
C11A C10A 1.529(3) . ?
C10A H10A 1.0000 . ?
C6A C1A 1.408(3) . ?
C6A C5A 1.417(3) . ?
C6A C9A 1.437(3) . ?
C1A C2A 1.429(3) . ?
C2A C3A 1.374(3) . ?
C3A H3A 0.9500 . ?
C3A C4A 1.407(3) . ?
C4A C5A 1.364(4) . ?
C4A C8A 1.514(3) . ?
C5A H5A 0.9500 . ?
C7A H7AA 0.9800 . ?
C7A H7AB 0.9800 . ?
C7A H7AC 0.9800 . ?
C8A H8AA 0.9800 . ?
C8A H8AB 0.9800 . ?
C8A H8AC 0.9800 . ?
Ni1B O1B 1.8477(17) . ?
Ni1B N1B 1.860(2) . ?
Ni1B N2B 1.852(2) . ?
Ni1B O3B 1.8514(16) . ?
O1B C1B 1.310(3) . ?
O2B C2B 1.370(3) . ?
O2B C7B 1.431(3) . ?
O4B C19B 1.379(3) . ?
O4B C23B 1.417(3) . ?
N1B C9B 1.292(3) . ?
N1B C10B 1.504(3) . ?
N2B C15B 1.484(3) . ?
N2B C16B 1.287(3) . ?
C1B C2B 1.430(3) . ?
C1B C6B 1.409(3) . ?
C2B C3B 1.373(4) . ?
C3B H3B 0.9500 . ?
C3B C4B 1.409(4) . ?
C4B C5B 1.367(4) . ?
C4B C8B 1.514(4) . ?
C5B H5B 0.9500 . ?
C5B C6B 1.418(4) . ?
C6B C9B 1.441(3) . ?
C7B H7BA 0.9800 . ?
C7B H7BB 0.9800 . ?
C7B H7BC 0.9800 . ?
C8B H8BA 0.9800 . ?
C8B H8BB 0.9800 . ?
C8B H8BC 0.9800 . ?
C9B H9B 0.9500 . ?
C10B H10B 1.0000 . ?
C10B C11B 1.534(3) . ?
C10B C15B 1.523(4) . ?
C11B H11C 0.9900 . ?
C11B H11D 0.9900 . ?
C11B C12B 1.510(4) . ?
C12B H12C 0.9900 . ?
C12B H12D 0.9900 . ?
C12B C13B 1.522(4) . ?
C13B H13C 0.9900 . ?
C13B H13D 0.9900 . ?
C13B C14B 1.532(4) . ?
C14B H14C 0.9900 . ?
C14B H14D 0.9900 . ?
C14B C15B 1.524(3) . ?
C15B H15B 1.0000 . ?
C16B H16B 0.9500 . ?
C16B C17B 1.435(3) . ?
C17B C18B 1.414(3) . ?
C17B C22B 1.415(3) . ?
C18B C19B 1.424(3) . ?
C18B O3B 1.307(3) . ?
C19B C20B 1.369(3) . ?
C20B H20B 0.9500 . ?
C20B C21B 1.410(3) . ?
C21B C22B 1.372(3) . ?
C21B C24B 1.510(4) . ?
C22B H22B 0.9500 . ?
C23B H23D 0.9800 . ?
C23B H23E 0.9800 . ?
C23B H23F 0.9800 . ?
C24B H24D 0.9800 . ?
C24B H24E 0.9800 . ?
C24B H24F 0.9800 . ?
O5B H5BA 0.78(4) . ?
O5B H5BB 0.87(4) . ?
O5A H5AA 0.8700 . ?
O5A H5AB 0.8700 . ?
C9A H9A 0.9500 . ?

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
O3A Ni1A N1A 172.69(8) . . ?
O1A Ni1A O3A 85.32(7) . . ?
O1A Ni1A N1A 95.29(8) . . ?
N2A Ni1A O3A 94.54(7) . . ?
N2A Ni1A O1A 172.17(8) . . ?
N2A Ni1A N1A 85.85(8) . . ?
C18A O3A Ni1A 126.70(14) . . ?
C19A O4A C23A 116.96(19) . . ?
C1A O1A Ni1A 126.68(15) . . ?
C2A O2A C7A 116.90(19) . . ?
C16A N2A Ni1A 127.49(16) . . ?
C16A N2A C15A 117.83(19) . . ?
C15A N2A Ni1A 114.36(15) . . ?
C10A N1A Ni1A 111.89(14) . . ?
C9A N1A Ni1A 126.41(16) . . ?
C9A N1A C10A 120.96(19) . . ?
O3A C18A C19A 119.1(2) . . ?
O3A C18A C17A 124.8(2) . . ?
C17A C18A C19A 116.1(2) . . ?
O4A C19A C18A 113.94(19) . . ?
O4A C19A C20A 124.4(2) . . ?
C20A C19A C18A 121.7(2) . . ?
C19A C20A H20A 119.6 . . ?
C19A C20A C21A 120.9(2) . . ?
C21A C20A H20A 119.6 . . ?
C20A C21A C24A 119.9(2) . . ?
C22A C21A C20A 118.6(2) . . ?
C22A C21A C24A 121.5(2) . . ?
C21A C22A H22A 119.2 . . ?
C21A C22A C17A 121.6(2) . . ?
C17A C22A H22A 119.2 . . ?
C18A C17A C22A 120.8(2) . . ?
C18A C17A C16A 120.9(2) . . ?
C22A C17A C16A 118.2(2) . . ?
O4A C23A H23A 109.5 . . ?
O4A C23A H23B 109.5 . . ?
O4A C23A H23C 109.5 . . ?
H23A C23A H23B 109.5 . . ?
H23A C23A H23C 109.5 . . ?
H23B C23A H23C 109.5 . . ?
C21A C24A H24A 109.5 . . ?
C21A C24A H24B 109.5 . . ?
C21A C24A H24C 109.5 . . ?
H24A C24A H24B 109.5 . . ?
H24A C24A H24C 109.5 . . ?
H24B C24A H24C 109.5 . . ?
N2A C16A C17A 124.9(2) . . ?
N2A C16A H16A 117.6 . . ?
C17A C16A H16A 117.6 . . ?
N2A C15A H15A 110.1 . . ?
N2A C15A C14A 109.55(19) . . ?
N2A C15A C10A 105.32(18) . . ?
C14A C15A H15A 110.1 . . ?
C14A C15A C10A 111.7(2) . . ?
C10A C15A H15A 110.1 . . ?
C15A C14A H14A 109.5 . . ?
C15A C14A H14B 109.5 . . ?
C15A C14A C13A 110.6(2) . . ?
H14A C14A H14B 108.1 . . ?
C13A C14A H14A 109.5 . . ?
C13A C14A H14B 109.5 . . ?
C14A C13A H13A 109.6 . . ?
C14A C13A H13B 109.6 . . ?
H13A C13A H13B 108.1 . . ?
C12A C13A C14A 110.2(2) . . ?
C12A C13A H13A 109.6 . . ?
C12A C13A H13B 109.6 . . ?
C13A C12A H12A 109.5 . . ?
C13A C12A H12B 109.5 . . ?
C13A C12A C11A 110.7(2) . . ?
H12A C12A H12B 108.1 . . ?
C11A C12A H12A 109.5 . . ?
C11A C12A H12B 109.5 . . ?
C12A C11A H11A 108.9 . . ?
C12A C11A H11B 108.9 . . ?
C12A C11A C10A 113.2(2) . . ?
H11A C11A H11B 107.7 . . ?
C10A C11A H11A 108.9 . . ?
C10A C11A H11B 108.9 . . ?
N1A C10A C15A 104.34(18) . . ?
N1A C10A C11A 118.0(2) . . ?
N1A C10A H10A 107.6 . . ?
C15A C10A C11A 111.17(19) . . ?
C15A C10A H10A 107.6 . . ?
C11A C10A H10A 107.6 . . ?
C1A C6A C5A 120.3(2) . . ?
C1A C6A C9A 120.9(2) . . ?
C5A C6A C9A 118.6(2) . . ?
O1A C1A C6A 125.2(2) . . ?
O1A C1A C2A 117.9(2) . . ?
C6A C1A C2A 116.9(2) . . ?
O2A C2A C1A 113.8(2) . . ?
O2A C2A C3A 124.9(2) . . ?
C3A C2A C1A 121.3(2) . . ?
C2A C3A H3A 119.4 . . ?
C2A C3A C4A 121.2(2) . . ?
C4A C3A H3A 119.4 . . ?
C3A C4A C8A 119.4(2) . . ?
C5A C4A C3A 118.5(2) . . ?
C5A C4A C8A 122.0(2) . . ?
C6A C5A H5A 119.1 . . ?
C4A C5A C6A 121.8(2) . . ?
C4A C5A H5A 119.1 . . ?
O2A C7A H7AA 109.5 . . ?
O2A C7A H7AB 109.5 . . ?
O2A C7A H7AC 109.5 . . ?
H7AA C7A H7AB 109.5 . . ?
H7AA C7A H7AC 109.5 . . ?
H7AB C7A H7AC 109.5 . . ?
C4A C8A H8AA 109.5 . . ?
C4A C8A H8AB 109.5 . . ?
C4A C8A H8AC 109.5 . . ?
H8AA C8A H8AB 109.5 . . ?
H8AA C8A H8AC 109.5 . . ?
H8AB C8A H8AC 109.5 . . ?
O1B Ni1B N1B 95.12(8) . . ?
O1B Ni1B N2B 174.45(8) . . ?
O1B Ni1B O3B 85.02(7) . . ?
N2B Ni1B N1B 86.37(9) . . ?
N2B Ni1B O3B 94.18(8) . . ?
O3B Ni1B N1B 172.72(8) . . ?
C1B O1B Ni1B 126.97(16) . . ?
C2B O2B C7B 118.3(2) . . ?
C19B O4B C23B 118.0(2) . . ?
C9B N1B Ni1B 126.34(18) . . ?
C9B N1B C10B 120.2(2) . . ?
C10B N1B Ni1B 112.19(16) . . ?
C15B N2B Ni1B 114.11(16) . . ?
C16B N2B Ni1B 127.80(17) . . ?
C16B N2B C15B 118.0(2) . . ?
O1B C1B C2B 118.1(2) . . ?
O1B C1B C6B 125.3(2) . . ?
C6B C1B C2B 116.7(2) . . ?
O2B C2B C1B 113.6(2) . . ?
O2B C2B C3B 124.8(2) . . ?
C3B C2B C1B 121.5(2) . . ?
C2B C3B H3B 119.4 . . ?
C2B C3B C4B 121.2(2) . . ?
C4B C3B H3B 119.4 . . ?
C3B C4B C8B 119.6(2) . . ?
C5B C4B C3B 118.3(2) . . ?
C5B C4B C8B 122.1(3) . . ?
C4B C5B H5B 119.1 . . ?
C4B C5B C6B 121.8(3) . . ?
C6B C5B H5B 119.1 . . ?
C1B C6B C5B 120.4(2) . . ?
C1B C6B C9B 120.5(2) . . ?
C5B C6B C9B 118.9(2) . . ?
O2B C7B H7BA 109.5 . . ?
O2B C7B H7BB 109.5 . . ?
O2B C7B H7BC 109.5 . . ?
H7BA C7B H7BB 109.5 . . ?
H7BA C7B H7BC 109.5 . . ?
H7BB C7B H7BC 109.5 . . ?
C4B C8B H8BA 109.5 . . ?
C4B C8B H8BB 109.5 . . ?
C4B C8B H8BC 109.5 . . ?
H8BA C8B H8BB 109.5 . . ?
H8BA C8B H8BC 109.5 . . ?
H8BB C8B H8BC 109.5 . . ?
N1B C9B C6B 125.6(2) . . ?
N1B C9B H9B 117.2 . . ?
C6B C9B H9B 117.2 . . ?
N1B C10B H10B 107.4 . . ?
N1B C10B C11B 117.4(2) . . ?
N1B C10B C15B 105.3(2) . . ?
C11B C10B H10B 107.4 . . ?
C15B C10B H10B 107.4 . . ?
C15B C10B C11B 111.5(2) . . ?
C10B C11B H11C 109.0 . . ?
C10B C11B H11D 109.0 . . ?
H11C C11B H11D 107.8 . . ?
C12B C11B C10B 112.9(2) . . ?
C12B C11B H11C 109.0 . . ?
C12B C11B H11D 109.0 . . ?
C11B C12B H12C 109.5 . . ?
C11B C12B H12D 109.5 . . ?
C11B C12B C13B 110.6(2) . . ?
H12C C12B H12D 108.1 . . ?
C13B C12B H12C 109.5 . . ?
C13B C12B H12D 109.5 . . ?
C12B C13B H13C 109.7 . . ?
C12B C13B H13D 109.7 . . ?
C12B C13B C14B 109.8(2) . . ?
H13C C13B H13D 108.2 . . ?
C14B C13B H13C 109.7 . . ?
C14B C13B H13D 109.7 . . ?
C13B C14B H14C 109.5 . . ?
C13B C14B H14D 109.5 . . ?
H14C C14B H14D 108.1 . . ?
C15B C14B C13B 110.5(2) . . ?
C15B C14B H14C 109.5 . . ?
C15B C14B H14D 109.5 . . ?
N2B C15B C10B 105.85(19) . . ?
N2B C15B C14B 109.4(2) . . ?
N2B C15B H15B 109.6 . . ?
C10B C15B C14B 112.7(2) . . ?
C10B C15B H15B 109.6 . . ?
C14B C15B H15B 109.6 . . ?
N2B C16B H16B 117.5 . . ?
N2B C16B C17B 125.0(2) . . ?
C17B C16B H16B 117.5 . . ?
C18B C17B C16B 120.4(2) . . ?
C18B C17B C22B 120.6(2) . . ?
C22B C17B C16B 119.0(2) . . ?
C17B C18B C19B 116.3(2) . . ?
O3B C18B C17B 125.1(2) . . ?
O3B C18B C19B 118.6(2) . . ?
O4B C19B C18B 113.4(2) . . ?
C20B C19B O4B 124.7(2) . . ?
C20B C19B C18B 121.9(2) . . ?
C19B C20B H20B 119.2 . . ?
C19B C20B C21B 121.5(2) . . ?
C21B C20B H20B 119.2 . . ?
C20B C21B C24B 119.7(2) . . ?
C22B C21B C20B 117.8(2) . . ?
C22B C21B C24B 122.6(2) . . ?
C17B C22B H22B 119.1 . . ?
C21B C22B C17B 121.9(2) . . ?
C21B C22B H22B 119.1 . . ?
O4B C23B H23D 109.5 . . ?
O4B C23B H23E 109.5 . . ?
O4B C23B H23F 109.5 . . ?
H23D C23B H23E 109.5 . . ?
H23D C23B H23F 109.5 . . ?
H23E C23B H23F 109.5 . . ?
C21B C24B H24D 109.5 . . ?
C21B C24B H24E 109.5 . . ?
C21B C24B H24F 109.5 . . ?
H24D C24B H24E 109.5 . . ?
H24D C24B H24F 109.5 . . ?
H24E C24B H24F 109.5 . . ?
H5BA O5B H5BB 103(4) . . ?
H5AA O5A H5AB 104.5 . . ?
C18B O3B Ni1B 127.34(15) . . ?
N1A C9A C6A 125.4(2) . . ?
N1A C9A H9A 117.3 . . ?
C6A C9A H9A 117.3 . . ?

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
C23A H23A O4A 0.98 2.61 3.449(4) 143.9 3_666
C10A H10A O1B 1.00 2.41 3.282(3) 144.9 .
C10A H10A O2B 1.00 2.63 3.526(3) 149.5 .
C7B H7BC O1A 0.98 2.65 3.427(3) 136.3 2_655
C10B H10B O1A 1.00 2.37 3.240(3) 144.7 .
C10B H10B O2A 1.00 2.63 3.517(3) 148.3 .

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
Ni1A O3A C18A C19A 170.97(16) . . . . ?
Ni1A O3A C18A C17A -7.3(3) . . . . ?
Ni1A O1A C1A C6A -1.0(3) . . . . ?
Ni1A O1A C1A C2A -178.50(16) . . . . ?
Ni1A N2A C16A C17A -5.6(4) . . . . ?
Ni1A N2A C15A C14A -87.9(2) . . . . ?
Ni1A N2A C15A C10A 32.3(2) . . . . ?
Ni1A N1A C10A C15A 39.7(2) . . . . ?
Ni1A N1A C10A C11A 163.57(16) . . . . ?
Ni1A N1A C9A C6A -2.0(3) . . . . ?
O3A Ni1A O1A C1A 175.19(19) . . . . ?
O3A Ni1A N2A C16A 5.5(2) . . . . ?
O3A Ni1A N2A C15A 178.77(15) . . . . ?
O3A C18A C19A O4A -5.3(3) . . . . ?
O3A C18A C19A C20A 174.7(2) . . . . ?
O3A C18A C17A C22A -175.6(2) . . . . ?
O3A C18A C17A C16A 8.4(4) . . . . ?
O4A C19A C20A C21A -177.5(2) . . . . ?
O1A Ni1A O3A C18A 172.88(18) . . . . ?
O1A Ni1A N1A C10A 169.12(14) . . . . ?
O1A Ni1A N1A C9A -1.0(2) . . . . ?
O1A C1A C2A O2A -2.0(3) . . . . ?
O1A C1A C2A C3A 176.3(2) . . . . ?
O2A C2A C3A C4A 179.6(2) . . . . ?
N2A Ni1A O3A C18A 0.73(19) . . . . ?
N2A Ni1A N1A C10A -18.65(15) . . . . ?
N2A Ni1A N1A C9A 171.2(2) . . . . ?
N2A C15A C14A C13A 173.8(2) . . . . ?
N2A C15A C10A N1A -43.7(2) . . . . ?
N2A C15A C10A C11A -171.85(19) . . . . ?
N1A Ni1A O1A C1A 2.50(19) . . . . ?
N1A Ni1A N2A C16A 178.2(2) . . . . ?
N1A Ni1A N2A C15A -8.55(16) . . . . ?
C18A C19A C20A C21A 2.6(4) . . . . ?
C18A C17A C16A N2A -1.7(4) . . . . ?
C19A C18A C17A C22A 6.1(3) . . . . ?
C19A C18A C17A C16A -169.9(2) . . . . ?
C19A C20A C21A C22A 2.9(4) . . . . ?
C19A C20A C21A C24A -177.0(3) . . . . ?
C20A C21A C22A C17A -3.7(4) . . . . ?
C21A C22A C17A C18A -0.9(4) . . . . ?
C21A C22A C17A C16A 175.2(2) . . . . ?
C22A C17A C16A N2A -177.8(2) . . . . ?
C17A C18A C19A O4A 173.1(2) . . . . ?
C17A C18A C19A C20A -6.9(3) . . . . ?
C23A O4A C19A C18A -168.2(2) . . . . ?
C23A O4A C19A C20A 11.8(4) . . . . ?
C24A C21A C22A C17A 176.1(3) . . . . ?
C16A N2A C15A C14A 86.0(3) . . . . ?
C16A N2A C15A C10A -153.8(2) . . . . ?
C15A N2A C16A C17A -178.6(2) . . . . ?
C15A C14A C13A C12A -59.1(3) . . . . ?
C14A C15A C10A N1A 75.1(2) . . . . ?
C14A C15A C10A C11A -53.0(3) . . . . ?
C14A C13A C12A C11A 56.7(3) . . . . ?
C13A C12A C11A C10A -53.6(3) . . . . ?
C12A C11A C10A N1A -69.0(3) . . . . ?
C12A C11A C10A C15A 51.4(3) . . . . ?
C10A N1A C9A C6A -171.4(2) . . . . ?
C10A C15A C14A C13A 57.5(3) . . . . ?
C6A C1A C2A O2A -179.7(2) . . . . ?
C6A C1A C2A C3A -1.4(3) . . . . ?
C1A C6A C5A C4A 1.6(3) . . . . ?
C1A C6A C9A N1A 4.3(4) . . . . ?
C1A C2A C3A C4A 1.4(4) . . . . ?
C2A C3A C4A C5A 0.1(4) . . . . ?
C2A C3A C4A C8A -178.5(2) . . . . ?
C3A C4A C5A C6A -1.6(3) . . . . ?
C5A C6A C1A O1A -177.6(2) . . . . ?
C5A C6A C1A C2A -0.1(3) . . . . ?
C5A C6A C9A N1A 179.3(2) . . . . ?
C7A O2A C2A C1A 166.3(2) . . . . ?
C7A O2A C2A C3A -12.0(4) . . . . ?
C8A C4A C5A C6A 176.9(2) . . . . ?
Ni1B O1B C1B C2B 175.47(16) . . . . ?
Ni1B O1B C1B C6B -2.9(3) . . . . ?
Ni1B N1B C9B C6B 3.3(4) . . . . ?
Ni1B N1B C10B C11B -161.47(18) . . . . ?
Ni1B N1B C10B C15B -36.7(2) . . . . ?
Ni1B N2B C15B C10B -31.4(2) . . . . ?
Ni1B N2B C15B C14B 90.3(2) . . . . ?
Ni1B N2B C16B C17B 2.1(4) . . . . ?
O1B Ni1B N1B C9B -1.8(2) . . . . ?
O1B Ni1B N1B C10B -168.92(15) . . . . ?
O1B Ni1B O3B C18B -175.30(19) . . . . ?
O1B C1B C2B O2B 1.2(3) . . . . ?
O1B C1B C2B C3B -177.4(2) . . . . ?
O1B C1B C6B C5B 178.8(2) . . . . ?
O1B C1B C6B C9B 3.8(4) . . . . ?
O2B C2B C3B C4B 179.6(2) . . . . ?
O4B C19B C20B C21B 178.4(2) . . . . ?
N1B Ni1B O1B C1B 1.5(2) . . . . ?
N1B Ni1B N2B C15B 9.24(16) . . . . ?
N1B Ni1B N2B C16B -174.9(2) . . . . ?
N1B C10B C11B C12B 70.8(3) . . . . ?
N1B C10B C15B N2B 41.5(2) . . . . ?
N1B C10B C15B C14B -78.1(2) . . . . ?
N2B Ni1B N1B C9B -176.4(2) . . . . ?
N2B Ni1B N1B C10B 16.44(16) . . . . ?
N2B Ni1B O3B C18B -0.81(19) . . . . ?
N2B C16B C17B C18B 1.3(4) . . . . ?
N2B C16B C17B C22B 178.6(2) . . . . ?
C1B C2B C3B C4B -1.9(4) . . . . ?
C1B C6B C9B N1B -4.0(4) . . . . ?
C2B C1B C6B C5B 0.5(3) . . . . ?
C2B C1B C6B C9B -174.6(2) . . . . ?
C2B C3B C4B C5B 1.1(4) . . . . ?
C2B C3B C4B C8B 179.6(2) . . . . ?
C3B C4B C5B C6B 0.4(4) . . . . ?
C4B C5B C6B C1B -1.2(4) . . . . ?
C4B C5B C6B C9B 173.9(2) . . . . ?
C5B C6B C9B N1B -179.1(2) . . . . ?
C6B C1B C2B O2B 179.7(2) . . . . ?
C6B C1B C2B C3B 1.1(3) . . . . ?
C7B O2B C2B C1B -168.3(2) . . . . ?
C7B O2B C2B C3B 10.3(4) . . . . ?
C8B C4B C5B C6B -178.0(2) . . . . ?
C9B N1B C10B C11B 30.5(3) . . . . ?
C9B N1B C10B C15B 155.2(2) . . . . ?
C10B N1B C9B C6B 169.5(2) . . . . ?
C10B C11B C12B C13B 55.7(3) . . . . ?
C11B C10B C15B N2B 169.9(2) . . . . ?
C11B C10B C15B C14B 50.3(3) . . . . ?
C11B C12B C13B C14B -59.2(3) . . . . ?
C12B C13B C14B C15B 58.7(3) . . . . ?
C13B C14B C15B N2B -172.4(2) . . . . ?
C13B C14B C15B C10B -54.9(3) . . . . ?
C15B N2B C16B C17B 177.8(2) . . . . ?
C15B C10B C11B C12B -50.8(3) . . . . ?
C16B N2B C15B C10B 152.3(2) . . . . ?
C16B N2B C15B C14B -86.0(3) . . . . ?
C16B C17B C18B C19B 174.7(2) . . . . ?
C16B C17B C18B O3B -4.5(3) . . . . ?
C16B C17B C22B C21B -176.4(2) . . . . ?
C17B C18B C19B O4B -176.9(2) . . . . ?
C17B C18B C19B C20B 2.7(3) . . . . ?
C17B C18B O3B Ni1B 4.1(3) . . . . ?
C18B C17B C22B C21B 1.0(4) . . . . ?
C18B C19B C20B C21B -1.0(4) . . . . ?
C19B C18B O3B Ni1B -175.08(15) . . . . ?
C19B C20B C21B C22B -0.8(4) . . . . ?
C19B C20B C21B C24B 178.4(2) . . . . ?
C20B C21B C22B C17B 0.8(4) . . . . ?
C22B C17B C18B C19B -2.6(3) . . . . ?
C22B C17B C18B O3B 178.2(2) . . . . ?
C23B O4B C19B C18B -171.0(2) . . . . ?
C23B O4B C19B C20B 9.5(4) . . . . ?
C24B C21B C22B C17B -178.4(2) . . . . ?
O3B Ni1B O1B C1B -171.15(19) . . . . ?
O3B Ni1B N2B C15B -178.04(16) . . . . ?
O3B Ni1B N2B C16B -2.2(2) . . . . ?
O3B C18B C19B O4B 2.4(3) . . . . ?
O3B C18B C19B C20B -178.1(2) . . . . ?
C9A N1A C10A C15A -149.6(2) . . . . ?
C9A N1A C10A C11A -25.7(3) . . . . ?
C9A C6A C1A O1A -2.6(3) . . . . ?
C9A C6A C1A C2A 174.9(2) . . . . ?
C9A C6A C5A C4A -173.5(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
