#------------------------------------------------------------------------------
#$Date: 2021-03-05 02:54:37 +0100 (vie 05 de mar de 2021) $
#$Revision: 262603 $
#$URL: svn://www.crystallography.net/cod/cif/7/70/64/7706483.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7706483
loop_
_publ_author_name
'Vassilyeva, Olga Yu'
'Buvaylo, Elena A.'
'Kokozay, Vladimir N.'
'Skelton, Brian W.'
'Sobolev, Alexandre N.'
'Bieńko, Alina'
'Ozarowski, Andrew'
_publ_section_title
;
 Ferro- vs. antiferromagnetic exchange between two Ni(II) ions in a
 series of Schiff base heterometallic complexes: what makes the
 difference?
;
_journal_issue                   8
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2841
_journal_page_last               2853
_journal_paper_doi               10.1039/d0dt03957h
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         'C24 H34 Cl2 N4 Ni2 O10 Zn2, 2(C3 H7 N O)'
_chemical_formula_sum            'C30 H48 Cl2 N6 Ni2 O12 Zn2'
_chemical_formula_weight         1003.8
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2019-02-20T15:05:08-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2019-02-21 deposited with the CCDC.	2021-01-21 downloaded from the CCDC.
;
_cell_angle_alpha                99.742(3)
_cell_angle_beta                 104.655(4)
_cell_angle_gamma                113.637(4)
_cell_formula_units_Z            1
_cell_length_a                   8.9536(4)
_cell_length_b                   9.8327(4)
_cell_length_c                   13.4081(5)
_cell_measurement_reflns_used    10676
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      36.399
_cell_measurement_theta_min      2.624
_cell_volume                     996.24(9)
_computing_cell_refinement
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.37.31 
;
_computing_data_collection
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.37.31 
;
_computing_data_reduction
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.37.31 
;
_computing_molecular_graphics    'Diamond (Brandenburg, K., (1999)'
_computing_publication_material  'WinGX Farrugia, L. J. (1999)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      180(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4738
_diffrn_detector_type            Ruby
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.96
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Oxford Diffraction Gemini diffractometer'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0495779
_diffrn_orient_matrix_UB_12      0.0725918
_diffrn_orient_matrix_UB_13      0.0415795
_diffrn_orient_matrix_UB_21      0.0328952
_diffrn_orient_matrix_UB_22      -0.0361257
_diffrn_orient_matrix_UB_23      0.0349629
_diffrn_orient_matrix_UB_31      0.0708699
_diffrn_orient_matrix_UB_32      0.0162837
_diffrn_orient_matrix_UB_33      -0.0186508
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0357
_diffrn_reflns_av_unetI/netI     0.0462
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.96
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            29860
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.96
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         37.634
_diffrn_reflns_theta_min         2.374
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    2.319
_exptl_absorpt_correction_T_max  0.735
_exptl_absorpt_correction_T_min  0.523
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
       CrysAlisPro, Agilent Technologies. Version 1.171.37.31
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.673
_exptl_crystal_description       plate
_exptl_crystal_F_000             516
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.796
_refine_diff_density_min         -0.624
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     248
_refine_ls_number_reflns         10146
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0592
_refine_ls_R_factor_gt           0.0376
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0412P)²+0.2200P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0845
_refine_ls_wR_factor_ref         0.0955
_reflns_Friedel_coverage         0
_reflns_number_gt                7588
_reflns_number_total             10146
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt03957h2.cif
_cod_data_source_block           lv661f
_cod_depositor_comments
'Adding full bibliography for 7706482--7706484.cif.'
_cod_original_cell_volume        996.23(8)
_cod_database_code               7706483
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
Zn1 Zn 0.01662(2) 0.44138(2) 0.68644(2) 0.02666(5) Uani 1 1 d . . . . .
Ni1 Ni 0.13856(2) 0.67590(2) 0.55874(2) 0.02118(4) Uani 1 1 d . . . . .
Cl1 Cl 0.16870(7) 0.37431(5) 0.80748(4) 0.04461(11) Uani 1 1 d . . . . .
O1 O 0.11029(12) 0.45606(11) 0.55890(8) 0.02342(18) Uani 1 1 d . . . . .
C2 C 0.26769(19) 0.45008(17) 0.56474(14) 0.0295(3) Uani 1 1 d . . . . .
H2A H 0.278966 0.43788 0.492594 0.035 Uiso 1 1 calc R U . . .
H2B H 0.267417 0.359726 0.588088 0.035 Uiso 1 1 calc R U . . .
C3 C 0.4207(2) 0.60141(19) 0.64612(14) 0.0321(3) Uani 1 1 d . . . . .
H3A H 0.424192 0.600555 0.720386 0.039 Uiso 1 1 calc R U . . .
H3B H 0.531205 0.607489 0.640438 0.039 Uiso 1 1 calc R U . . .
N4 N 0.40633(16) 0.74020(15) 0.62707(11) 0.0272(2) Uani 1 1 d . . . . .
H4 H 0.457498 0.822875 0.698293 0.033 Uiso 1 1 calc R U . . .
C5 C 0.4921(2) 0.80620(19) 0.55343(14) 0.0332(3) Uani 1 1 d . . . . .
H5A H 0.600007 0.795564 0.564625 0.04 Uiso 1 1 calc R U . . .
H5B H 0.525181 0.918668 0.570843 0.04 Uiso 1 1 calc R U . . .
C6 C 0.3726(2) 0.7241(2) 0.43556(14) 0.0327(3) Uani 1 1 d . . . . .
H6A H 0.42329 0.782343 0.388956 0.039 Uiso 1 1 calc R U . . .
H6B H 0.359921 0.617692 0.412834 0.039 Uiso 1 1 calc R U . . .
O7 O 0.20683(14) 0.71622(12) 0.42431(9) 0.0285(2) Uani 1 1 d . . . . .
C11 C -0.00969(18) 0.73400(16) 0.73289(12) 0.0249(2) Uani 1 1 d . . . . .
O11 O 0.05908(15) 0.65610(12) 0.68627(9) 0.0274(2) Uani 1 1 d . . . . .
C12 C -0.00076(18) 0.87451(17) 0.71797(13) 0.0273(3) Uani 1 1 d . . . . .
C13 C -0.0698(2) 0.9516(2) 0.77664(15) 0.0366(4) Uani 1 1 d . . . . .
H13 H -0.063475 1.047296 0.767566 0.044 Uiso 1 1 calc R U . . .
C14 C -0.1457(3) 0.8911(2) 0.84632(17) 0.0426(4) Uani 1 1 d . . . . .
H14 H -0.188802 0.946278 0.886157 0.051 Uiso 1 1 calc R U . . .
C15 C -0.1602(2) 0.7498(2) 0.85924(15) 0.0380(4) Uani 1 1 d . . . . .
H15 H -0.213812 0.707561 0.907191 0.046 Uiso 1 1 calc R U . . .
C16 C -0.0958(2) 0.67119(18) 0.80153(13) 0.0292(3) Uani 1 1 d . . . . .
O17 O -0.10443(17) 0.52924(14) 0.80497(10) 0.0349(2) Uani 1 1 d . . . . .
C17 C -0.2030(3) 0.4470(3) 0.8626(2) 0.0534(6) Uani 1 1 d . . . . .
H17A H -0.149671 0.507086 0.939553 0.08 Uiso 1 1 calc R U . . .
H17B H -0.204842 0.34532 0.853729 0.08 Uiso 1 1 calc R U . . .
H17C H -0.322582 0.431939 0.834201 0.08 Uiso 1 1 calc R U . . .
C10 C 0.0735(2) 0.94550(17) 0.64387(14) 0.0296(3) Uani 1 1 d . . . . .
H10 H 0.079112 1.043327 0.64131 0.036 Uiso 1 1 calc R U . . .
N10 N 0.13211(16) 0.88327(14) 0.58166(11) 0.0268(2) Uani 1 1 d . . . . .
O10 O 0.19357(17) 0.97026(14) 0.51578(11) 0.0369(3) Uani 1 1 d . . . . .
H10A H 0.219082 0.919379 0.472095 0.055 Uiso 1 1 calc R U . . .
C201 C 0.7036(3) 1.2040(3) 1.02789(18) 0.0489(5) Uani 1 1 d . . . . .
H20A H 0.678383 1.164523 1.087245 0.073 Uiso 1 1 calc R U . . .
H20B H 0.784529 1.315958 1.056518 0.073 Uiso 1 1 calc R U . . .
H20C H 0.756462 1.149183 0.993376 0.073 Uiso 1 1 calc R U . . .
C202 C 0.4433(3) 1.2452(3) 0.9869(2) 0.0634(7) Uani 1 1 d . . . . .
H20D H 0.341478 1.224486 0.925872 0.095 Uiso 1 1 calc R U . . .
H20E H 0.516326 1.358031 1.020125 0.095 Uiso 1 1 calc R U . . .
H20F H 0.404574 1.198683 1.040702 0.095 Uiso 1 1 calc R U . . .
N20 N 0.54291(18) 1.17807(17) 0.94880(12) 0.0350(3) Uani 1 1 d . . . . .
C20 C 0.4886(2) 1.0897(2) 0.84766(17) 0.0458(5) Uani 1 1 d . . . . .
H20 H 0.38254 1.076003 0.79871 0.055 Uiso 1 1 calc R U . . .
O20 O 0.5633(2) 1.0249(2) 0.81247(15) 0.0671(5) Uani 1 1 d . . . . .
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 0 '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 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 1 0.1362
0 0 -1 0.1362
0 1 -1 0.1441
0 -5 3 0.15
-5 1 3 0.0772
5 -2 -1 0.0621
5 -3 -1 0.0636
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
O7 Zn1 O11 111.47(5) 2_566 . ?
O7 Zn1 O1 85.63(4) 2_566 . ?
O11 Zn1 O1 80.70(4) . . ?
O7 Zn1 Cl1 120.55(4) 2_566 . ?
O11 Zn1 Cl1 127.30(4) . . ?
O1 Zn1 Cl1 109.90(3) . . ?
O7 Zn1 O17 95.93(4) 2_566 . ?
O11 Zn1 O17 71.78(4) . . ?
O1 Zn1 O17 151.02(4) . . ?
Cl1 Zn1 O17 94.24(4) . . ?
O7 Zn1 Ni1 43.32(3) 2_566 2_566 ?
O11 Zn1 Ni1 91.08(3) . 2_566 ?
O1 Zn1 Ni1 43.37(3) . 2_566 ?
Cl1 Zn1 Ni1 132.783(15) . 2_566 ?
O17 Zn1 Ni1 126.68(3) . 2_566 ?
O11 Ni1 N10 86.55(5) . . ?
O11 Ni1 O1 80.34(4) . . ?
N10 Ni1 O1 166.39(5) . . ?
O11 Ni1 O1 95.44(4) . 2_566 ?
N10 Ni1 O1 96.06(5) . 2_566 ?
O1 Ni1 O1 81.67(4) . 2_566 ?
O11 Ni1 O7 172.52(4) . . ?
N10 Ni1 O7 86.56(5) . . ?
O1 Ni1 O7 106.33(4) . . ?
O1 Ni1 O7 82.41(4) 2_566 . ?
O11 Ni1 N4 102.44(5) . . ?
N10 Ni1 N4 103.92(5) . . ?
O1 Ni1 N4 82.62(5) . . ?
O1 Ni1 N4 153.79(4) 2_566 . ?
O7 Ni1 N4 82.05(5) . . ?
O11 Ni1 Zn1 138.81(3) . 2_566 ?
N10 Ni1 Zn1 98.55(4) . 2_566 ?
O1 Ni1 Zn1 89.05(3) . 2_566 ?
O1 Ni1 Zn1 43.46(3) 2_566 2_566 ?
O7 Ni1 Zn1 39.95(3) . 2_566 ?
N4 Ni1 Zn1 115.57(4) . 2_566 ?
C2 O1 Ni1 110.29(8) . . ?
C2 O1 Ni1 129.99(9) . 2_566 ?
Ni1 O1 Ni1 98.33(4) . 2_566 ?
C2 O1 Zn1 121.63(10) . . ?
Ni1 O1 Zn1 96.92(4) . . ?
Ni1 O1 Zn1 93.16(4) 2_566 . ?
O1 C2 C3 108.71(12) . . ?
O1 C2 H2A 109.9 . . ?
C3 C2 H2A 109.9 . . ?
O1 C2 H2B 109.9 . . ?
C3 C2 H2B 109.9 . . ?
H2A C2 H2B 108.3 . . ?
N4 C3 C2 111.76(13) . . ?
N4 C3 H3A 109.3 . . ?
C2 C3 H3A 109.3 . . ?
N4 C3 H3B 109.3 . . ?
C2 C3 H3B 109.3 . . ?
H3A C3 H3B 107.9 . . ?
C5 N4 C3 115.05(12) . . ?
C5 N4 Ni1 107.78(10) . . ?
C3 N4 Ni1 107.87(9) . . ?
C5 N4 H4 108.7 . . ?
C3 N4 H4 108.7 . . ?
Ni1 N4 H4 108.7 . . ?
N4 C5 C6 111.40(12) . . ?
N4 C5 H5A 109.3 . . ?
C6 C5 H5A 109.3 . . ?
N4 C5 H5B 109.3 . . ?
C6 C5 H5B 109.3 . . ?
H5A C5 H5B 108 . . ?
O7 C6 C5 108.86(12) . . ?
O7 C6 H6A 109.9 . . ?
C5 C6 H6A 109.9 . . ?
O7 C6 H6B 109.9 . . ?
C5 C6 H6B 109.9 . . ?
H6A C6 H6B 108.3 . . ?
C6 O7 Zn1 125.96(9) . 2_566 ?
C6 O7 Ni1 111.23(10) . . ?
Zn1 O7 Ni1 96.74(4) 2_566 . ?
O11 C11 C12 123.76(13) . . ?
O11 C11 C16 117.72(13) . . ?
C12 C11 C16 118.52(13) . . ?
C11 O11 Zn1 124.61(9) . . ?
C11 O11 Ni1 129.42(10) . . ?
Zn1 O11 Ni1 101.90(4) . . ?
C11 C12 C13 118.75(15) . . ?
C11 C12 C10 123.81(13) . . ?
C13 C12 C10 117.43(14) . . ?
C14 C13 C12 121.27(16) . . ?
C14 C13 H13 119.4 . . ?
C12 C13 H13 119.4 . . ?
C13 C14 C15 120.53(15) . . ?
C13 C14 H14 119.7 . . ?
C15 C14 H14 119.7 . . ?
C16 C15 C14 119.21(16) . . ?
C16 C15 H15 120.4 . . ?
C14 C15 H15 120.4 . . ?
O17 C16 C15 125.31(15) . . ?
O17 C16 C11 113.09(12) . . ?
C15 C16 C11 121.59(16) . . ?
C16 O17 C17 118.34(14) . . ?
C16 O17 Zn1 111.94(9) . . ?
C17 O17 Zn1 128.95(12) . . ?
O17 C17 H17A 109.5 . . ?
O17 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
O17 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N10 C10 C12 123.64(14) . . ?
N10 C10 H10 118.2 . . ?
C12 C10 H10 118.2 . . ?
C10 N10 O10 113.73(13) . . ?
C10 N10 Ni1 130.82(11) . . ?
O10 N10 Ni1 115.37(9) . . ?
N10 O10 H10A 109.5 . . ?
N20 C201 H20A 109.5 . . ?
N20 C201 H20B 109.5 . . ?
H20A C201 H20B 109.5 . . ?
N20 C201 H20C 109.5 . . ?
H20A C201 H20C 109.5 . . ?
H20B C201 H20C 109.5 . . ?
N20 C202 H20D 109.5 . . ?
N20 C202 H20E 109.5 . . ?
H20D C202 H20E 109.5 . . ?
N20 C202 H20F 109.5 . . ?
H20D C202 H20F 109.5 . . ?
H20E C202 H20F 109.5 . . ?
C20 N20 C202 122.62(18) . . ?
C20 N20 C201 120.31(17) . . ?
C202 N20 C201 116.99(18) . . ?
O20 C20 N20 125.4(2) . . ?
O20 C20 H20 117.3 . . ?
N20 C20 H20 117.3 . . ?
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
Zn1 O7 1.9599(11) 2_566 ?
Zn1 O11 1.9901(11) . ?
Zn1 O1 2.0883(10) . ?
Zn1 Cl1 2.2106(5) . ?
Zn1 O17 2.3674(11) . ?
Zn1 Ni1 3.0313(3) 2_566 ?
Ni1 O11 2.0212(10) . ?
Ni1 N10 2.0364(13) . ?
Ni1 O1 2.0736(10) . ?
Ni1 O1 2.0850(10) 2_566 ?
Ni1 O7 2.0940(11) . ?
Ni1 N4 2.1128(13) . ?
O1 C2 1.4170(17) . ?
C2 C3 1.530(2) . ?
C2 H2A 0.99 . ?
C2 H2B 0.99 . ?
C3 N4 1.479(2) . ?
C3 H3A 0.99 . ?
C3 H3B 0.99 . ?
N4 C5 1.479(2) . ?
N4 H4 1 . ?
C5 C6 1.521(2) . ?
C5 H5A 0.99 . ?
C5 H5B 0.99 . ?
C6 O7 1.4224(19) . ?
C6 H6A 0.99 . ?
C6 H6B 0.99 . ?
C11 O11 1.3295(17) . ?
C11 C12 1.403(2) . ?
C11 C16 1.412(2) . ?
C12 C13 1.413(2) . ?
C12 C10 1.454(2) . ?
C13 C14 1.369(3) . ?
C13 H13 0.95 . ?
C14 C15 1.388(3) . ?
C14 H14 0.95 . ?
C15 C16 1.381(2) . ?
C15 H15 0.95 . ?
C16 O17 1.376(2) . ?
O17 C17 1.419(2) . ?
C17 H17A 0.98 . ?
C17 H17B 0.98 . ?
C17 H17C 0.98 . ?
C10 N10 1.285(2) . ?
C10 H10 0.95 . ?
N10 O10 1.3925(17) . ?
O10 H10A 0.84 . ?
C201 N20 1.450(3) . ?
C201 H20A 0.98 . ?
C201 H20B 0.98 . ?
C201 H20C 0.98 . ?
C202 N20 1.442(3) . ?
C202 H20D 0.98 . ?
C202 H20E 0.98 . ?
C202 H20F 0.98 . ?
N20 C20 1.326(2) . ?
C20 O20 1.215(3) . ?
C20 H20 0.95 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N4 H4 O20 1 1.98 2.9517(19) 163.7 . yes
O10 H10A O7 0.84 1.94 2.6518(16) 141.7 . yes
N4 H4 O20 1 1.98 2.9517(19) 163.7 . yes
O10 H10A O7 0.84 1.94 2.6518(16) 141.7 . yes
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 O1 C2 C3 41.60(15) . . . . ?
Ni1 O1 C2 C3 162.39(10) 2_566 . . . ?
Zn1 O1 C2 C3 -70.65(15) . . . . ?
O1 C2 C3 N4 -48.04(18) . . . . ?
C2 C3 N4 C5 -90.90(16) . . . . ?
C2 C3 N4 Ni1 29.43(15) . . . . ?
C3 N4 C5 C6 85.33(17) . . . . ?
Ni1 N4 C5 C6 -35.04(15) . . . . ?
N4 C5 C6 O7 48.93(18) . . . . ?
C5 C6 O7 Zn1 -153.32(11) . . . 2_566 ?
C5 C6 O7 Ni1 -37.39(15) . . . . ?
C12 C11 O11 Zn1 -169.68(11) . . . . ?
C16 C11 O11 Zn1 10.55(19) . . . . ?
C12 C11 O11 Ni1 -16.6(2) . . . . ?
C16 C11 O11 Ni1 163.60(11) . . . . ?
O11 C11 C12 C13 -176.37(15) . . . . ?
C16 C11 C12 C13 3.4(2) . . . . ?
O11 C11 C12 C10 4.6(2) . . . . ?
C16 C11 C12 C10 -175.63(14) . . . . ?
C11 C12 C13 C14 -0.6(3) . . . . ?
C10 C12 C13 C14 178.54(17) . . . . ?
C12 C13 C14 C15 -1.5(3) . . . . ?
C13 C14 C15 C16 0.5(3) . . . . ?
C14 C15 C16 O17 -178.70(17) . . . . ?
C14 C15 C16 C11 2.5(3) . . . . ?
O11 C11 C16 O17 -3.6(2) . . . . ?
C12 C11 C16 O17 176.61(13) . . . . ?
O11 C11 C16 C15 175.36(15) . . . . ?
C12 C11 C16 C15 -4.4(2) . . . . ?
C15 C16 O17 C17 7.3(3) . . . . ?
C11 C16 O17 C17 -173.81(17) . . . . ?
C15 C16 O17 Zn1 178.07(14) . . . . ?
C11 C16 O17 Zn1 -3.01(16) . . . . ?
C11 C12 C10 N10 2.8(2) . . . . ?
C13 C12 C10 N10 -176.19(15) . . . . ?
C12 C10 N10 O10 178.61(14) . . . . ?
C12 C10 N10 Ni1 2.0(2) . . . . ?
C202 N20 C20 O20 -176.6(2) . . . . ?
C201 N20 C20 O20 0.0(4) . . . . ?
