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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_ec2575
_database_code_depnum_ccdc_archive 'CCDC 2181284'
loop_
_audit_author_name
_audit_author_address
'Hakan Erer'
;Eskisehir Osmangazi University
Turkey
;
_audit_update_record             
;
2022-08-25 deposited with the CCDC.	2022-09-14 downloaded from the CCDC.
;
_audit_creation_date             2022-08-25
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H20 N4 Ni O5, H2 O'
_chemical_formula_sum            'C24 H22 N4 Ni O6'
_chemical_formula_weight         521.16
_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'
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'

_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                   8.1803(4)
_cell_length_b                   16.3866(9)
_cell_length_c                   17.4409(9)
_cell_angle_alpha                90
_cell_angle_beta                 102.774(2)
_cell_angle_gamma                90
_cell_volume                     2280.0(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9850
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.34
_cell_measurement_theta_min      3.29
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.901
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6579
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0706 before and 0.0528 after correction.
The Ratio of minimum to maximum transmission is 0.8823.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.518
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1080
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0405
_diffrn_reflns_av_unetI/netI     0.0246
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            46011
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.365
_diffrn_reflns_theta_min         3.294
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4597
_reflns_number_total             5684
_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 SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.409
_refine_diff_density_min         -0.570
_refine_diff_density_rms         0.066
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     319
_refine_ls_number_reflns         5684
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0506
_refine_ls_R_factor_gt           0.0369
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0437P)²+1.6584P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0895
_refine_ls_wR_factor_ref         0.0965
_refine_special_details          
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Free rotating group:
 O6(H6A,H6B)
2.b Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C14(H14A,H14B), C21(H21A,H21B)
2.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C6(H6), C7(H7), C10(H10), C11(H11), C12(H12), C13(H13), C16(H16),
 C17(H17), C18(H18), C19(H19), C22(H22), C23(H23), C24(H24)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_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
C1 C 0.3075(2) 0.34438(12) 0.13431(11) 0.0289(4) Uani 1 1 d . . . . .
C2 C 0.3718(2) 0.34971(12) 0.05967(10) 0.0253(4) Uani 1 1 d . . . . .
C3 C 0.2826(2) 0.31376(12) -0.00884(11) 0.0263(4) Uani 1 1 d . . . . .
H3 H 0.1845 0.2852 -0.0086 0.032 Uiso 1 1 calc R U . . .
C4 C 0.3398(2) 0.32051(12) -0.07807(10) 0.0248(4) Uani 1 1 d . . . . .
C5 C 0.2465(2) 0.28085(11) -0.15177(11) 0.0261(4) Uani 1 1 d . . . . .
C6 C 0.4872(2) 0.36170(12) -0.07838(11) 0.0275(4) Uani 1 1 d . . . . .
H6 H 0.5243 0.3668 -0.1248 0.033 Uiso 1 1 calc R U . . .
C7 C 0.5213(2) 0.39030(12) 0.05959(11) 0.0290(4) Uani 1 1 d . . . . .
H7 H 0.5821 0.4139 0.1056 0.035 Uiso 1 1 calc R U . . .
C8 C 0.5796(2) 0.39545(13) -0.00944(11) 0.0287(4) Uani 1 1 d . . . . .
C9 C 0.8307(3) 0.46246(16) 0.05381(12) 0.0390(5) Uani 1 1 d . . . . .
H9A H 0.8603 0.4189 0.0920 0.047 Uiso 1 1 calc R U . . .
H9B H 0.7722 0.5044 0.0764 0.047 Uiso 1 1 calc R U . . .
C10 C 0.9857(3) 0.49730(15) 0.03474(12) 0.0377(5) Uani 1 1 d . . . . .
H10 H 1.0681 0.5166 0.0764 0.045 Uiso 1 1 calc R U . . .
C11 C 0.0681(3) 0.48158(13) 0.24210(12) 0.0350(5) Uani 1 1 d . . . . .
H11 H 0.1740 0.4942 0.2342 0.042 Uiso 1 1 calc R U . . .
C12 C -0.0442(3) 0.53624(13) 0.25677(13) 0.0378(5) Uani 1 1 d . . . . .
H12 H -0.0307 0.5925 0.2610 0.045 Uiso 1 1 calc R U . . .
C13 C -0.1482(3) 0.41344(12) 0.25423(12) 0.0332(4) Uani 1 1 d . . . . .
H13 H -0.2216 0.3707 0.2567 0.040 Uiso 1 1 calc R U . . .
C14 C -0.3302(3) 0.52291(14) 0.29004(13) 0.0372(5) Uani 1 1 d . . . . .
H14A H -0.4292 0.4935 0.2631 0.045 Uiso 1 1 calc R U . . .
H14B H -0.3462 0.5803 0.2769 0.045 Uiso 1 1 calc R U . . .
C15 C -0.3064(3) 0.51179(13) 0.37791(12) 0.0335(4) Uani 1 1 d . . . . .
C16 C -0.2251(3) 0.57038(14) 0.42977(14) 0.0423(5) Uani 1 1 d . . . . .
H16 H -0.1907 0.6190 0.4108 0.051 Uiso 1 1 calc R U . . .
C17 C -0.1951(3) 0.55646(16) 0.51019(15) 0.0496(6) Uani 1 1 d . . . . .
H17 H -0.1406 0.5958 0.5451 0.059 Uiso 1 1 calc R U . . .
C18 C -0.2460(3) 0.48413(16) 0.53858(14) 0.0446(6) Uani 1 1 d . . . . .
H18 H -0.2253 0.4751 0.5925 0.054 Uiso 1 1 calc R U . . .
C19 C -0.3575(3) 0.43967(13) 0.40733(13) 0.0347(4) Uani 1 1 d . . . . .
H19 H -0.4130 0.4004 0.3726 0.042 Uiso 1 1 calc R U . . .
C20 C -0.3275(3) 0.42509(14) 0.48736(13) 0.0354(5) Uani 1 1 d . . . . .
C21 C -0.3896(3) 0.34530(16) 0.51420(14) 0.0436(5) Uani 1 1 d . . . . .
H21A H -0.5075 0.3509 0.5144 0.052 Uiso 1 1 calc R U . . .
H21B H -0.3796 0.3032 0.4764 0.052 Uiso 1 1 calc R U . . .
C22 C -0.3522(3) 0.32417(16) 0.66148(15) 0.0464(6) Uani 1 1 d . . . . .
H22 H -0.4535 0.3455 0.6682 0.056 Uiso 1 1 calc R U . . .
C23 C -0.2287(3) 0.29249(14) 0.71784(14) 0.0388(5) Uani 1 1 d . . . . .
H23 H -0.2304 0.2886 0.7709 0.047 Uiso 1 1 calc R U . . .
C24 C -0.1475(3) 0.28380(12) 0.60916(12) 0.0310(4) Uani 1 1 d . . . . .
H24 H -0.0839 0.2729 0.5722 0.037 Uiso 1 1 calc R U . . .
N1 N 0.0025(2) 0.40441(10) 0.24052(10) 0.0303(4) Uani 1 1 d . . . . .
N2 N -0.1823(2) 0.49215(10) 0.26419(10) 0.0322(4) Uani 1 1 d . . . . .
N3 N -0.2994(2) 0.31883(12) 0.59247(11) 0.0369(4) Uani 1 1 d . . . . .
N4 N -0.0999(2) 0.26683(10) 0.68491(10) 0.0288(3) Uani 1 1 d . . . . .
Ni1 Ni 0.11277(3) 0.29615(2) 0.23171(2) 0.02414(8) Uani 1 1 d . . . . .
O1 O 0.17414(18) 0.30319(9) 0.12893(8) 0.0351(3) Uani 1 1 d . . . . .
O2 O 0.3818(2) 0.37860(11) 0.19512(9) 0.0453(4) Uani 1 1 d . . . . .
O3 O 0.12502(19) 0.23396(10) -0.14978(8) 0.0391(4) Uani 1 1 d . . . . .
O4 O 0.29008(19) 0.29256(9) -0.21573(8) 0.0325(3) Uani 1 1 d . . . . .
O5 O 0.72568(18) 0.43184(11) -0.01563(8) 0.0411(4) Uani 1 1 d . . . . .
O6 O -0.1491(3) 0.2678(2) -0.07825(18) 0.1005(9) Uani 1 1 d G . . . .
H6A H -0.1213 0.3005 -0.0397 0.151 Uiso 1 1 d G U . . .
H6B H -0.0688 0.2635 -0.1017 0.151 Uiso 1 1 d G 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
C1 C2 1.511(2) . ?
C1 O1 1.269(2) . ?
C1 O2 1.234(2) . ?
C2 C3 1.386(3) . ?
C2 C7 1.392(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.392(2) . ?
C4 C5 1.491(3) . ?
C4 C6 1.383(3) . ?
C5 Ni1 2.4362(19) 4_565 ?
C5 O3 1.263(2) . ?
C5 O4 1.258(2) . ?
C6 H6 0.9300 . ?
C6 C8 1.386(3) . ?
C7 H7 0.9300 . ?
C7 C8 1.392(3) . ?
C8 O5 1.361(2) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C10 1.494(3) . ?
C9 O5 1.413(2) . ?
C10 C10 1.287(4) 3_765 ?
C10 H10 0.9300 . ?
C11 H11 0.9300 . ?
C11 C12 1.347(3) . ?
C11 N1 1.372(3) . ?
C12 H12 0.9300 . ?
C12 N2 1.371(3) . ?
C13 H13 0.9300 . ?
C13 N1 1.315(3) . ?
C13 N2 1.339(3) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C15 1.513(3) . ?
C14 N2 1.470(3) . ?
C15 C16 1.384(3) . ?
C15 C19 1.389(3) . ?
C16 H16 0.9300 . ?
C16 C17 1.388(4) . ?
C17 H17 0.9300 . ?
C17 C18 1.384(4) . ?
C18 H18 0.9300 . ?
C18 C20 1.384(3) . ?
C19 H19 0.9300 . ?
C19 C20 1.384(3) . ?
C20 C21 1.514(3) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 N3 1.466(3) . ?
C22 H22 0.9300 . ?
C22 C23 1.348(3) . ?
C22 N3 1.368(3) . ?
C23 H23 0.9300 . ?
C23 N4 1.372(3) . ?
C24 H24 0.9300 . ?
C24 N3 1.341(3) . ?
C24 N4 1.322(3) . ?
N1 Ni1 2.0117(17) . ?
N4 Ni1 2.0323(17) 4_566 ?
Ni1 C5 2.4363(19) 4_566 ?
Ni1 N4 2.0322(17) 4_565 ?
Ni1 O1 1.9690(14) . ?
Ni1 O3 2.1058(14) 4_566 ?
Ni1 O4 2.1140(14) 4_566 ?
O3 Ni1 2.1057(14) 4_565 ?
O4 Ni1 2.1141(14) 4_565 ?
O6 H6A 0.8498 . ?
O6 H6B 0.8502 . ?

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 C2 115.12(16) . . ?
O2 C1 C2 121.01(18) . . ?
O2 C1 O1 123.86(18) . . ?
C3 C2 C1 120.06(16) . . ?
C3 C2 C7 119.84(17) . . ?
C7 C2 C1 120.11(16) . . ?
C2 C3 H3 120.0 . . ?
C2 C3 C4 119.98(17) . . ?
C4 C3 H3 120.0 . . ?
C3 C4 C5 120.46(17) . . ?
C6 C4 C3 120.16(17) . . ?
C6 C4 C5 119.34(16) . . ?
C4 C5 Ni1 174.08(14) . 4_565 ?
O3 C5 C4 119.82(17) . . ?
O3 C5 Ni1 59.79(10) . 4_565 ?
O4 C5 C4 120.43(17) . . ?
O4 C5 Ni1 60.17(10) . 4_565 ?
O4 C5 O3 119.74(17) . . ?
C4 C6 H6 120.0 . . ?
C4 C6 C8 120.02(16) . . ?
C8 C6 H6 120.0 . . ?
C2 C7 H7 120.0 . . ?
C8 C7 C2 119.91(17) . . ?
C8 C7 H7 120.0 . . ?
C6 C8 C7 120.04(17) . . ?
O5 C8 C6 115.21(16) . . ?
O5 C8 C7 124.75(17) . . ?
H9A C9 H9B 108.3 . . ?
C10 C9 H9A 109.8 . . ?
C10 C9 H9B 109.8 . . ?
O5 C9 H9A 109.8 . . ?
O5 C9 H9B 109.8 . . ?
O5 C9 C10 109.28(17) . . ?
C9 C10 H10 117.4 . . ?
C10 C10 C9 125.2(2) 3_765 . ?
C10 C10 H10 117.4 3_765 . ?
C12 C11 H11 125.2 . . ?
C12 C11 N1 109.65(19) . . ?
N1 C11 H11 125.2 . . ?
C11 C12 H12 126.9 . . ?
C11 C12 N2 106.17(19) . . ?
N2 C12 H12 126.9 . . ?
N1 C13 H13 124.4 . . ?
N1 C13 N2 111.26(19) . . ?
N2 C13 H13 124.4 . . ?
H14A C14 H14B 108.2 . . ?
C15 C14 H14A 109.7 . . ?
C15 C14 H14B 109.7 . . ?
N2 C14 H14A 109.7 . . ?
N2 C14 H14B 109.7 . . ?
N2 C14 C15 109.83(17) . . ?
C16 C15 C14 120.9(2) . . ?
C16 C15 C19 119.3(2) . . ?
C19 C15 C14 119.7(2) . . ?
C15 C16 H16 120.1 . . ?
C15 C16 C17 119.9(2) . . ?
C17 C16 H16 120.1 . . ?
C16 C17 H17 119.9 . . ?
C18 C17 C16 120.1(2) . . ?
C18 C17 H17 119.9 . . ?
C17 C18 H18 119.7 . . ?
C17 C18 C20 120.5(2) . . ?
C20 C18 H18 119.7 . . ?
C15 C19 H19 119.4 . . ?
C20 C19 C15 121.3(2) . . ?
C20 C19 H19 119.4 . . ?
C18 C20 C21 123.4(2) . . ?
C19 C20 C18 118.9(2) . . ?
C19 C20 C21 117.7(2) . . ?
C20 C21 H21A 108.7 . . ?
C20 C21 H21B 108.7 . . ?
H21A C21 H21B 107.6 . . ?
N3 C21 C20 114.16(19) . . ?
N3 C21 H21A 108.7 . . ?
N3 C21 H21B 108.7 . . ?
C23 C22 H22 126.7 . . ?
C23 C22 N3 106.57(19) . . ?
N3 C22 H22 126.7 . . ?
C22 C23 H23 125.3 . . ?
C22 C23 N4 109.5(2) . . ?
N4 C23 H23 125.3 . . ?
N3 C24 H24 124.4 . . ?
N4 C24 H24 124.4 . . ?
N4 C24 N3 111.17(18) . . ?
C11 N1 Ni1 129.37(15) . . ?
C13 N1 C11 105.74(17) . . ?
C13 N1 Ni1 124.57(14) . . ?
C12 N2 C14 126.83(18) . . ?
C13 N2 C12 107.18(18) . . ?
C13 N2 C14 125.40(18) . . ?
C22 N3 C21 127.47(19) . . ?
C24 N3 C21 125.44(19) . . ?
C24 N3 C22 107.09(18) . . ?
C23 N4 Ni1 130.96(15) . 4_566 ?
C24 N4 C23 105.68(17) . . ?
C24 N4 Ni1 123.04(14) . 4_566 ?
N1 Ni1 C5 121.29(6) . 4_566 ?
N1 Ni1 N4 96.89(7) . 4_565 ?
N1 Ni1 O3 93.24(6) . 4_566 ?
N1 Ni1 O4 148.17(6) . 4_566 ?
N4 Ni1 C5 105.00(7) 4_565 4_566 ?
N4 Ni1 O3 97.24(7) 4_565 4_566 ?
N4 Ni1 O4 105.63(7) 4_565 4_566 ?
O1 Ni1 C5 129.19(6) . 4_566 ?
O1 Ni1 N1 103.11(7) . . ?
O1 Ni1 N4 91.84(6) . 4_565 ?
O1 Ni1 O3 160.22(6) . 4_566 ?
O1 Ni1 O4 98.43(6) . 4_566 ?
O3 Ni1 C5 31.21(6) 4_566 4_566 ?
O3 Ni1 O4 62.23(5) 4_566 4_566 ?
O4 Ni1 C5 31.09(6) 4_566 4_566 ?
C1 O1 Ni1 110.61(12) . . ?
C5 O3 Ni1 88.99(11) . 4_565 ?
C5 O4 Ni1 88.73(11) . 4_565 ?
C8 O5 C9 117.75(15) . . ?
H6A O6 H6B 109.5 . . ?

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
O6 H6B O3 0.85 2.01 2.851(3) 170.3 .

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
C1 C2 C3 C4 178.36(18) . . . . ?
C1 C2 C7 C8 -179.63(19) . . . . ?
C2 C1 O1 Ni1 176.67(13) . . . . ?
C2 C3 C4 C5 178.89(18) . . . . ?
C2 C3 C4 C6 1.2(3) . . . . ?
C2 C7 C8 C6 1.4(3) . . . . ?
C2 C7 C8 O5 -178.3(2) . . . . ?
C3 C2 C7 C8 0.7(3) . . . . ?
C3 C4 C5 O3 -7.3(3) . . . . ?
C3 C4 C5 O4 174.03(18) . . . . ?
C3 C4 C6 C8 0.9(3) . . . . ?
C4 C5 O3 Ni1 -173.18(16) . . . 4_565 ?
C4 C5 O4 Ni1 173.19(16) . . . 4_565 ?
C4 C6 C8 C7 -2.2(3) . . . . ?
C4 C6 C8 O5 177.54(18) . . . . ?
C5 C4 C6 C8 -176.84(18) . . . . ?
C6 C4 C5 O3 170.39(19) . . . . ?
C6 C4 C5 O4 -8.3(3) . . . . ?
C6 C8 O5 C9 -175.8(2) . . . . ?
C7 C2 C3 C4 -2.0(3) . . . . ?
C7 C8 O5 C9 3.9(3) . . . . ?
C10 C9 O5 C8 178.2(2) . . . . ?
C11 C12 N2 C13 0.3(2) . . . . ?
C11 C12 N2 C14 171.78(19) . . . . ?
C12 C11 N1 C13 0.0(2) . . . . ?
C12 C11 N1 Ni1 -173.67(15) . . . . ?
C14 C15 C16 C17 -175.8(2) . . . . ?
C14 C15 C19 C20 175.55(19) . . . . ?
C15 C14 N2 C12 -92.4(3) . . . . ?
C15 C14 N2 C13 77.6(3) . . . . ?
C15 C16 C17 C18 0.1(4) . . . . ?
C15 C19 C20 C18 0.5(3) . . . . ?
C15 C19 C20 C21 179.23(19) . . . . ?
C16 C15 C19 C20 -0.5(3) . . . . ?
C16 C17 C18 C20 -0.1(4) . . . . ?
C17 C18 C20 C19 -0.1(3) . . . . ?
C17 C18 C20 C21 -178.8(2) . . . . ?
C18 C20 C21 N3 -24.9(3) . . . . ?
C19 C15 C16 C17 0.2(3) . . . . ?
C19 C20 C21 N3 156.5(2) . . . . ?
C20 C21 N3 C22 102.8(3) . . . . ?
C20 C21 N3 C24 -77.7(3) . . . . ?
C22 C23 N4 C24 0.3(3) . . . . ?
C22 C23 N4 Ni1 -173.09(17) . . . 4_566 ?
C23 C22 N3 C21 -179.9(2) . . . . ?
C23 C22 N3 C24 0.5(3) . . . . ?
N1 C11 C12 N2 -0.2(2) . . . . ?
N1 C13 N2 C12 -0.3(2) . . . . ?
N1 C13 N2 C14 -171.96(18) . . . . ?
N2 C13 N1 C11 0.2(2) . . . . ?
N2 C13 N1 Ni1 174.26(13) . . . . ?
N2 C14 C15 C16 86.8(2) . . . . ?
N2 C14 C15 C19 -89.2(2) . . . . ?
N3 C22 C23 N4 -0.5(3) . . . . ?
N3 C24 N4 C23 0.0(2) . . . . ?
N3 C24 N4 Ni1 174.06(14) . . . 4_566 ?
N4 C24 N3 C21 -179.9(2) . . . . ?
N4 C24 N3 C22 -0.3(3) . . . . ?
O1 C1 C2 C3 2.5(3) . . . . ?
O1 C1 C2 C7 -177.17(19) . . . . ?
O2 C1 C2 C3 -177.2(2) . . . . ?
O2 C1 C2 C7 3.1(3) . . . . ?
O2 C1 O1 Ni1 -3.6(3) . . . . ?
O3 C5 O4 Ni1 -5.45(19) . . . 4_565 ?
O4 C5 O3 Ni1 5.5(2) . . . 4_565 ?
O5 C9 C10 C10 3.7(4) . . . 3_765 ?


