#------------------------------------------------------------------------------
#$Date: 2019-11-17 13:01:56 +0200 (Sun, 17 Nov 2019) $
#$Revision: 230023 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/75/7047535.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_7047535
loop_
_publ_author_name
'Davis, Kimberley J.'
'Assadawi, Nawal M. O.'
'Pham, Son Q. T.'
'Birrento, Monica L.'
'Richardson, Christopher'
'Beck, Jennifer L.'
'Willis, Anthony C.'
'Ralph, Stephen F.'
_publ_section_title
;
 Effect of structure variations on the quadruplex DNA binding ability of
 nickel Schiff base complexes.
;
_journal_issue                   38
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13573
_journal_page_last               13591
_journal_paper_doi               10.1039/c8dt02727g
_journal_volume                  47
_journal_year                    2018
_chemical_absolute_configuration ad
_chemical_compound_source        ' from U of Wollongong'
_chemical_formula_moiety         'C20 H20 N2 Ni O4, 2(H2 O)'
_chemical_formula_sum            'C20 H24 N2 Ni O6'
_chemical_formula_weight         447.13
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_audit_creation_date             16-05-27
_audit_creation_method           CRYSTALS_ver_14.40
_audit_update_record
;
2018-04-19 deposited with the CCDC.
2018-08-31 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 112.121(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.1734(2)
_cell_length_b                   20.8139(3)
_cell_length_c                   8.9919(2)
_cell_measurement_reflns_used    13967
_cell_measurement_temperature    150
_cell_measurement_theta_max      30
_cell_measurement_theta_min      4
_cell_volume                     1937.24(7)
_computing_cell_refinement       'CrysAlisPro (Agilent Technologies, 2015)'
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35h (release 09-02-2015 CrysAlis171 .NET)
(compiled Feb 9 2015,16:26:32)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_computing_data_reduction        'CrysAlisPro (Agilent Technologies, 2015)'
_computing_molecular_graphics    'PLATON (Spek, 2008)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      150
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.916
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Xcalibur, Atlas'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.024
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            21728
_diffrn_reflns_theta_full        27.610
_diffrn_reflns_theta_max         29.936
_diffrn_reflns_theta_min         3.535
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.043
_exptl_absorpt_correction_T_max  0.90
_exptl_absorpt_correction_T_min  0.78
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35h (release 09-02-2015 CrysAlis171 .NET)
(compiled Feb 9 2015,16:26:32)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.533
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             936
_exptl_crystal_size_max          0.358
_exptl_crystal_size_mid          0.186
_exptl_crystal_size_min          0.106
_refine_diff_density_max         0.67
_refine_diff_density_min         -0.40
_refine_ls_abs_structure_details 'Flack (1983), 2236 Friedel-pairs'
_refine_ls_abs_structure_Flack   -0.006(13)
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0164
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     282
_refine_ls_number_reflns         4879
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0262
_refine_ls_R_factor_gt           0.0241
_refine_ls_shift/su_max          0.0085373
_refine_ls_shift/su_mean         0.0005053
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.02P)² + 3.00P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0571
_refine_ls_wR_factor_gt          0.0542
_refine_ls_wR_factor_ref         0.0571
_reflns_limit_h_max              14
_reflns_limit_h_min              -15
_reflns_limit_k_max              28
_reflns_limit_k_min              -27
_reflns_limit_l_max              12
_reflns_limit_l_min              0
_reflns_number_gt                4671
_reflns_number_total             4879
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   1.16
_oxford_diffrn_Wilson_scale      0.16
_oxford_refine_ls_r_factor_ref   0.0262
_oxford_refine_ls_scale          2.418(10)
_oxford_reflns_number_all        4879
_oxford_reflns_threshold_expression_ref I>-10.0\s(I)
_oxford_structure_analysis_title
'Z:\ral1604X\Tony_ral1604X_data\r At 13: 0 on'
_cod_data_source_file            c8dt02727g2.cif
_cod_data_source_block           ral1604X
_cod_depositor_comments
'Adding full bibliography for 7047528--7047535.cif.'
_cod_original_sg_symbol_H-M      'C 1 2 1 '
_cod_database_code               7047535
_iucr_refine_instruction_details_constraints
;
#
# Punched on 27/05/16 at 15:02:40
#
#LIST     12                                                                    
BLOCK SCALE X'S, U'S 
CONT H(1,X'S) UNTIL H(6) 
CONT ENANTIO 
RIDE C   (   2,X'S) H   (  21,X'S) 
RIDE C   (   4,X'S) H   (  41,X'S) 
RIDE C   (   5,X'S) H   (  51,X'S) 
RIDE C   (   7,X'S) H   (  71,X'S) 
RIDE C   (   8,X'S) H   (  81,X'S) 
RIDE C   (   9,X'S) H   (  91,X'S) H   (  92,X'S) 
RIDE C   (  10,X'S) H   ( 101,X'S) H   ( 102,X'S) 
RIDE C   (  12,X'S) H   ( 121,X'S) 
RIDE C   (  14,X'S) H   ( 141,X'S) 
RIDE C   (  15,X'S) H   ( 151,X'S) 
RIDE C   (  17,X'S) H   ( 171,X'S) 
RIDE C   (  18,X'S) H   ( 181,X'S) 
RIDE C   (  19,X'S) H   ( 191,X'S) H   ( 192,X'S) 
RIDE C   (  20,X'S) H   ( 201,X'S) H   ( 202,X'S) 
END                                                                             
;
_iucr_refine_instruction_details_restraints
;
#
# Punched on 27/05/16 at 15:02:40
#
#LIST     16                                                                    
NO 
REM   HREST   START (DO NOT REMOVE THIS LINE) 
REM   HREST   END (DO NOT REMOVE THIS LINE) 
END                                                                             
;
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x+1/2,y+1/2,z
-x,y,-z
-x+1/2,y+1/2,-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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Ni1 Ni 0.0000 0.54681(5) 0.0000 0.0138 1.0000 Uani S T
Ni2 Ni 0.5000 0.47802(5) 0.5000 0.0141 1.0000 Uani S T
O1 O 0.0594(2) 0.61315(12) 0.1442(3) 0.0208 1.0000 Uani . .
O2 O 0.1749(2) 0.71977(12) 0.6439(3) 0.0217 1.0000 Uani . .
O3 O 0.4641(2) 0.41143(12) 0.3535(3) 0.0183 1.0000 Uani . .
O4 O 0.3035(2) 0.30492(12) -0.1490(3) 0.0228 1.0000 Uani . .
O5 O 0.3304(2) 0.20112(12) 0.0319(3) 0.0303 1.0000 Uani . .
O6 O 0.1666(2) 0.82302(12) 0.4608(3) 0.0244 1.0000 Uani . .
N1 N 0.0669(2) 0.48218(14) 0.1496(3) 0.0151 1.0000 Uani . .
N2 N 0.4654(2) 0.54256(15) 0.3482(3) 0.0163 1.0000 Uani . .
C1 C 0.1029(3) 0.60892(16) 0.3022(4) 0.0157 1.0000 Uani . .
C2 C 0.1215(3) 0.66635(17) 0.3895(3) 0.0179 1.0000 Uani . .
C3 C 0.1604(3) 0.66554(15) 0.5560(3) 0.0157 1.0000 Uani . .
C4 C 0.1845(3) 0.60663(17) 0.6382(4) 0.0224 1.0000 Uani . .
C5 C 0.1708(3) 0.5507(2) 0.5536(3) 0.0216 1.0000 Uani . .
C6 C 0.1309(2) 0.54966(19) 0.3858(3) 0.0170 1.0000 Uani . .
C7 C 0.1169(3) 0.48947(15) 0.3037(4) 0.0181 1.0000 Uani . .
C8 C 0.06346(19) 0.41871(10) 0.0735(2) 0.0154 1.0000 Uani . .
C9 C 0.0737(3) 0.35983(17) 0.1769(3) 0.0200 1.0000 Uani . .
C10 C 0.0623(2) 0.29939(10) 0.0738(2) 0.0198 1.0000 Uani . .
C11 C 0.4093(3) 0.41547(16) 0.1958(4) 0.0153 1.0000 Uani . .
C12 C 0.3825(3) 0.35815(16) 0.1065(3) 0.0160 1.0000 Uani . .
C13 C 0.3287(3) 0.35938(16) -0.0582(3) 0.0180 1.0000 Uani . .
C14 C 0.2974(3) 0.41774(17) -0.1422(4) 0.0226 1.0000 Uani . .
C15 C 0.3232(3) 0.47392(19) -0.0564(3) 0.0225 1.0000 Uani . .
C16 C 0.3793(2) 0.47492(18) 0.1135(3) 0.0174 1.0000 Uani . .
C17 C 0.4117(3) 0.53534(15) 0.1944(4) 0.0178 1.0000 Uani . .
C18 C 0.5110(2) 0.60662(10) 0.4212(2) 0.0172 1.0000 Uani . .
C19 C 0.4499(3) 0.66561(18) 0.3208(4) 0.0229 1.0000 Uani . .
C20 C 0.5071(2) 0.72635(11) 0.4188(3) 0.0233 1.0000 Uani . .
H1 H 0.163(3) 0.7456(16) 0.593(4) 0.0320 1.0000 Uiso . .
H2 H 0.313(3) 0.2687(16) -0.088(4) 0.0357 1.0000 Uiso . .
H3 H 0.372(3) 0.1719(18) 0.029(4) 0.0462 1.0000 Uiso . .
H4 H 0.345(3) 0.2104(18) 0.141(4) 0.0465 1.0000 Uiso . .
H5 H 0.183(3) 0.8198(18) 0.388(4) 0.0364 1.0000 Uiso . .
H6 H 0.102(3) 0.8426(17) 0.435(4) 0.0359 1.0000 Uiso . .
H21 H 0.1065 0.7054 0.3350 0.0233 1.0000 Uiso R .
H41 H 0.2064 0.6058 0.7506 0.0274 1.0000 Uiso R .
H51 H 0.1875 0.5110 0.6088 0.0270 1.0000 Uiso R .
H71 H 0.1508 0.4523 0.3662 0.0219 1.0000 Uiso R .
H81 H 0.1349 0.4185 0.0354 0.0182 1.0000 Uiso R .
H91 H 0.1581 0.3585 0.2683 0.0229 1.0000 Uiso R .
H92 H 0.0031 0.3606 0.2156 0.0232 1.0000 Uiso R .
H101 H 0.1345 0.2992 0.0392 0.0241 1.0000 Uiso R .
H102 H 0.0674 0.2616 0.1373 0.0245 1.0000 Uiso R .
H121 H 0.4030 0.3190 0.1618 0.0204 1.0000 Uiso R .
H141 H 0.2582 0.4168 -0.2539 0.0284 1.0000 Uiso R .
H151 H 0.3047 0.5130 -0.1103 0.0279 1.0000 Uiso R .
H171 H 0.3958 0.5728 0.1281 0.0199 1.0000 Uiso R .
H181 H 0.6054 0.6076 0.4467 0.0195 1.0000 Uiso R .
H191 H 0.4696 0.6648 0.2234 0.0296 1.0000 Uiso R .
H192 H 0.3550 0.6647 0.2911 0.0301 1.0000 Uiso R .
H201 H 0.4635 0.7636 0.3541 0.0275 1.0000 Uiso R .
H202 H 0.5984 0.7283 0.4375 0.0274 1.0000 Uiso R .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Ni 0.3393 1.1124 12.8376 3.8785 7.2920 0.2565 4.4438 12.1763 2.3800 66.3421
1.0341 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N1 3_555 Ni1 O1 3_555 95.36(9) yes
N1 3_555 Ni1 O1 . 177.30(12) yes
O1 3_555 Ni1 O1 . 82.65(15) yes
N1 3_555 Ni1 N1 . 86.70(17) yes
O1 3_555 Ni1 N1 . 177.30(12) yes
O1 . Ni1 N1 . 95.36(9) yes
N2 3_656 Ni2 O3 3_656 95.16(9) yes
N2 3_656 Ni2 O3 . 177.84(13) yes
O3 3_656 Ni2 O3 . 82.88(15) yes
N2 3_656 Ni2 N2 . 86.81(17) yes
O3 3_656 Ni2 N2 . 177.84(13) yes
O3 . Ni2 N2 . 95.16(9) yes
Ni1 . O1 C1 . 126.7(2) yes
C3 . O2 H1 . 109(3) no
Ni2 . O3 C11 . 127.3(2) yes
C13 . O4 H2 . 112(2) no
H3 . O5 H4 . 109(4) no
H5 . O6 H6 . 107(4) no
Ni1 . N1 C7 . 126.0(2) yes
Ni1 . N1 C8 . 112.29(16) yes
C7 . N1 C8 . 121.7(3) yes
Ni2 . N2 C17 . 126.1(2) yes
Ni2 . N2 C18 . 112.57(16) yes
C17 . N2 C18 . 121.3(3) yes
O1 . C1 C2 . 117.6(3) yes
O1 . C1 C6 . 123.2(3) yes
C2 . C1 C6 . 119.2(3) yes
C1 . C2 C3 . 120.8(3) yes
C1 . C2 H21 . 119.3 no
C3 . C2 H21 . 119.9 no
C2 . C3 O2 . 122.6(3) yes
C2 . C3 C4 . 119.8(3) yes
O2 . C3 C4 . 117.6(2) yes
C3 . C4 C5 . 119.4(3) yes
C3 . C4 H41 . 119.9 no
C5 . C4 H41 . 120.6 no
C4 . C5 C6 . 122.3(3) yes
C4 . C5 H51 . 119.5 no
C6 . C5 H51 . 118.2 no
C1 . C6 C5 . 118.4(3) yes
C1 . C6 C7 . 121.9(2) yes
C5 . C6 C7 . 119.7(3) yes
C6 . C7 N1 . 125.0(3) yes
C6 . C7 H71 . 117.8 no
N1 . C7 H71 . 117.0 no
C8 3_555 C8 N1 . 104.67(14) yes
C8 3_555 C8 C9 . 111.14(16) yes
N1 . C8 C9 . 117.05(19) yes
C8 3_555 C8 H81 . 108.0 no
N1 . C8 H81 . 106.4 no
C9 . C8 H81 . 109.2 no
C8 . C9 C10 . 108.7(2) yes
C8 . C9 H91 . 111.0 no
C10 . C9 H91 . 108.3 no
C8 . C9 H92 . 108.7 no
C10 . C9 H92 . 109.5 no
H91 . C9 H92 . 110.5 no
C9 . C10 C10 3_555 111.53(16) yes
C9 . C10 H101 . 107.9 no
C10 3_555 C10 H101 . 108.7 no
C9 . C10 H102 . 109.8 no
C10 3_555 C10 H102 . 110.4 no
H101 . C10 H102 . 108.5 no
O3 . C11 C12 . 118.2(3) yes
O3 . C11 C16 . 122.7(3) yes
C12 . C11 C16 . 119.1(3) yes
C11 . C12 C13 . 120.8(3) yes
C11 . C12 H121 . 118.6 no
C13 . C12 H121 . 120.5 no
C12 . C13 O4 . 122.6(3) yes
C12 . C13 C14 . 121.1(3) yes
O4 . C13 C14 . 116.4(3) yes
C13 . C14 C15 . 118.6(3) yes
C13 . C14 H141 . 118.9 no
C15 . C14 H141 . 122.5 no
C14 . C15 C16 . 122.2(3) yes
C14 . C15 H151 . 119.7 no
C16 . C15 H151 . 118.1 no
C15 . C16 C11 . 118.2(3) yes
C15 . C16 C17 . 119.1(3) yes
C11 . C16 C17 . 122.6(2) yes
C16 . C17 N2 . 125.0(3) yes
C16 . C17 H171 . 116.7 no
N2 . C17 H171 . 118.3 no
C18 3_656 C18 N2 . 105.16(15) yes
C18 3_656 C18 C19 . 110.95(17) yes
N2 . C18 C19 . 117.25(19) yes
C18 3_656 C18 H181 . 108.3 no
N2 . C18 H181 . 106.1 no
C19 . C18 H181 . 108.6 no
C18 . C19 C20 . 109.0(2) yes
C18 . C19 H191 . 108.3 no
C20 . C19 H191 . 110.0 no
C18 . C19 H192 . 109.8 no
C20 . C19 H192 . 110.0 no
H191 . C19 H192 . 109.7 no
C19 . C20 C20 3_656 112.24(17) yes
C19 . C20 H201 . 107.7 no
C20 3_656 C20 H201 . 111.1 no
C19 . C20 H202 . 108.5 no
C20 3_656 C20 H202 . 108.4 no
H201 . C20 H202 . 108.9 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ni1 N1 3_555 1.850(3) yes
Ni1 O1 3_555 1.839(2) yes
Ni1 O1 . 1.839(2) yes
Ni1 N1 . 1.850(3) yes
Ni2 N2 3_656 1.849(3) yes
Ni2 O3 3_656 1.849(2) yes
Ni2 O3 . 1.849(2) yes
Ni2 N2 . 1.849(3) yes
O1 C1 . 1.319(4) yes
O2 C3 . 1.352(4) yes
O2 H1 . 0.68(3) no
O3 C11 . 1.319(4) yes
O4 C13 . 1.363(4) yes
O4 H2 . 0.92(3) no
O5 H3 . 0.77(4) no
O5 H4 . 0.95(4) no
O6 H5 . 0.75(3) no
O6 H6 . 0.78(3) no
N1 C7 . 1.293(4) yes
N1 C8 . 1.482(3) yes
N2 C17 . 1.293(4) yes
N2 C18 . 1.489(3) yes
C1 C2 . 1.402(5) yes
C1 C6 . 1.417(5) yes
C2 C3 . 1.393(4) yes
C2 H21 . 0.931 no
C3 C4 . 1.404(5) yes
C4 C5 . 1.368(5) yes
C4 H41 . 0.946 no
C5 C6 . 1.403(4) yes
C5 H51 . 0.945 no
C6 C7 . 1.433(5) yes
C7 H71 . 0.948 no
C8 C8 3_555 1.532(4) yes
C8 C9 . 1.516(4) yes
C8 H81 . 0.980 no
C9 C10 . 1.539(4) yes
C9 H91 . 0.991 no
C9 H92 . 0.975 no
C10 C10 3_555 1.519(4) yes
C10 H101 . 0.968 no
C10 H102 . 0.961 no
C11 C12 . 1.406(5) yes
C11 C16 . 1.416(5) yes
C12 C13 . 1.373(4) yes
C12 H121 . 0.938 no
C13 C14 . 1.403(5) yes
C14 C15 . 1.370(5) yes
C14 H141 . 0.933 no
C15 C16 . 1.417(4) yes
C15 H151 . 0.930 no
C16 C17 . 1.429(5) yes
C17 H171 . 0.957 no
C18 C18 3_656 1.526(4) yes
C18 C19 . 1.525(4) yes
C18 H181 . 0.992 no
C19 C20 . 1.536(4) yes
C19 H191 . 0.980 no
C19 H192 . 0.991 no
C20 C20 3_656 1.527(4) yes
C20 H201 . 0.982 no
C20 H202 . 0.971 no
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
Ni1 O5 3.795(3) 2_455 no
Ni1 O5 3.795(3) 4_555 no
Ni2 C7 3.976(4) . no
Ni2 O6 3.807(3) 4_546 no
Ni2 O6 3.807(3) 2_545 no
Ni2 C7 3.976(4) 3_656 no
O1 O1 2.428(4) 3_555 no
O1 N1 2.727(4) . no
O1 O5 2.974(4) 4_555 no
O1 O5 2.996(4) 2_455 no
O1 C7 2.899(4) . no
O2 O5 2.964(4) 4_556 no
O2 O6 2.688(4) . no
O2 C2 3.398(4) 3_556 no
O3 O3 2.448(4) 3_656 no
O3 C17 2.900(4) . no
O3 O6 3.185(4) 4_546 no
O3 N2 2.730(4) . no
O3 O6 2.792(4) 2_545 no
O4 O6 2.970(4) 4_545 no
O4 O5 2.653(4) . no
O5 C13 3.391(4) . no
O5 C12 3.343(4) . no
O6 C3 3.395(4) . no
O6 C2 3.325(4) . no
N1 C1 2.931(4) . no
N1 N1 2.539(4) 3_555 no
N1 C8 2.386(3) 3_555 no
N2 N2 2.542(4) 3_656 no
N2 C18 2.395(3) 3_656 no
N2 C11 2.936(4) . no
C1 C4 3.449(5) 3_556 no
C2 C4 3.558(5) 3_556 no
C2 C3 3.365(5) 3_556 no
C3 C3 3.338(5) 3_556 no
C5 C5 3.567(5) 3_556 no
C8 C11 3.598(4) . no
C11 C14 3.488(5) 3_655 no
C12 C13 3.414(5) 3_655 no
C13 C13 3.568(5) 3_655 no
C15 C16 3.550(4) 3_655 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
O2 H1 O6 . 169(4) 0.69(3) 2.01(3) 2.688(4) yes
O4 H2 O5 . 179(3) 0.92(3) 1.74(3) 2.653(4) yes
O5 H3 O1 2_545 149(3) 0.77(4) 2.31(4) 2.996(4) yes
O5 H3 O1 4_545 143(3) 0.77(4) 2.33(4) 2.975(4) yes
O5 H4 O2 4_546 164(3) 0.95(4) 2.04(4) 2.964(4) yes
O6 H5 O4 4_555 170(3) 0.75(3) 2.23(3) 2.970(4) yes
O6 H6 O3 2_455 164(3) 0.78(3) 2.03(3) 2.792(4) 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_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 Ni1 O1 C1 -14.9(3) . . . no
O1 Ni1 O1 C1 167.0(3) 3_555 . . no
O1 Ni1 N1 C7 9.7(3) . . . no
O1 Ni1 N1 C8 -167.58(18) . . . no
N1 Ni1 N1 C7 -168.6(3) 3_555 . . no
N1 Ni1 N1 C8 14.17(18) 3_555 . . no
N2 Ni2 O3 C11 -10.8(3) . . . no
O3 Ni2 O3 C11 170.1(3) 3_656 . . no
O3 Ni2 N2 C17 10.6(3) . . . no
O3 Ni2 N2 C18 -167.33(18) . . . no
N2 Ni2 N2 C17 -168.6(3) 3_656 . . no
N2 Ni2 N2 C18 13.54(18) 3_656 . . no
Ni1 O1 C1 C2 -168.6(2) . . . no
Ni1 O1 C1 C6 11.3(5) . . . no
Ni2 O3 C11 C12 -175.6(2) . . . no
Ni2 O3 C11 C16 5.8(5) . . . no
C7 N1 C8 C8 145.4(3) . . 3_555 no
Ni1 N1 C7 C6 -1.0(5) . . . no
C8 N1 C7 C6 176.1(3) . . . no
Ni1 N1 C8 C9 -160.71(19) . . . no
Ni1 N1 C8 C8 -37.2(2) . . 3_555 no
C7 N1 C8 C9 21.9(4) . . . no
C18 N2 C17 C16 172.1(3) . . . no
Ni2 N2 C18 C19 -159.5(2) . . . no
Ni2 N2 C18 C18 -35.8(2) . . 3_656 no
C17 N2 C18 C19 22.5(4) . . . no
C17 N2 C18 C18 146.2(3) . . 3_656 no
Ni2 N2 C17 C16 -5.6(5) . . . no
C2 C1 C6 C7 -178.5(3) . . . no
C6 C1 C2 C3 -3.4(5) . . . no
O1 C1 C2 C3 176.5(3) . . . no
C2 C1 C6 C5 2.9(5) . . . no
O1 C1 C6 C5 -177.0(3) . . . no
O1 C1 C6 C7 1.7(5) . . . no
C1 C2 C3 C4 1.6(5) . . . no
C1 C2 C3 O2 -177.6(3) . . . no
O2 C3 C4 C5 180.0(3) . . . no
C2 C3 C4 C5 0.7(5) . . . no
C3 C4 C5 C6 -1.2(5) . . . no
C4 C5 C6 C1 -0.6(5) . . . no
C4 C5 C6 C7 -179.3(3) . . . no
C5 C6 C7 N1 171.6(3) . . . no
C1 C6 C7 N1 -7.1(5) . . . no
N1 C8 C8 N1 45.7(2) . 3_555 3_555 no
N1 C8 C9 C10 177.6(2) . . . no
C8 C8 C9 C10 57.4(3) 3_555 . . no
C9 C8 C8 C9 -59.9(3) . 3_555 3_555 no
N1 C8 C8 C9 172.9(2) . 3_555 3_555 no
C9 C8 C8 N1 172.9(2) . 3_555 3_555 no
C8 C9 C10 C10 -56.5(3) . . 3_555 no
C9 C10 C10 C9 57.1(3) . 3_555 3_555 no
O3 C11 C12 C13 -178.3(3) . . . no
C16 C11 C12 C13 0.4(5) . . . no
O3 C11 C16 C15 178.6(3) . . . no
O3 C11 C16 C17 3.1(5) . . . no
C12 C11 C16 C15 0.0(5) . . . no
C12 C11 C16 C17 -175.5(3) . . . no
C11 C12 C13 O4 178.8(3) . . . no
C11 C12 C13 C14 -0.8(5) . . . no
O4 C13 C14 C15 -178.8(3) . . . no
C12 C13 C14 C15 0.8(5) . . . no
C13 C14 C15 C16 -0.5(5) . . . no
C14 C15 C16 C11 0.1(5) . . . no
C14 C15 C16 C17 175.7(3) . . . no
C11 C16 C17 N2 -3.2(5) . . . no
C15 C16 C17 N2 -178.6(3) . . . no
N2 C18 C19 C20 178.5(2) . . . no
C18 C18 C19 C20 57.7(3) 3_656 . . no
N2 C18 C18 N2 43.8(2) . 3_656 3_656 no
N2 C18 C18 C19 171.5(2) . 3_656 3_656 no
C19 C18 C18 N2 171.5(2) . 3_656 3_656 no
C19 C18 C18 C19 -60.9(3) . 3_656 3_656 no
C18 C19 C20 C20 -54.8(3) . . 3_656 no
C19 C20 C20 C19 54.5(3) . 3_656 3_656 no
