#------------------------------------------------------------------------------
#$Date: 2019-11-17 13:01:56 +0200 (Sun, 17 Nov 2019) $
#$Revision: 230023 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/75/7047528.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_7047528
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             16-05-30
_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                 112.1248(18)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.1634(2)
_cell_length_b                   20.7999(3)
_cell_length_c                   8.9866(1)
_cell_measurement_reflns_used    15436
_cell_measurement_temperature    150
_cell_measurement_theta_max      30
_cell_measurement_theta_min      4
_cell_volume                     1933.02(6)
_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 0.923
_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  0.020
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            21241
_diffrn_reflns_theta_full        27.637
_diffrn_reflns_theta_max         29.829
_diffrn_reflns_theta_min         3.538
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.045
_exptl_absorpt_correction_T_max  0.92
_exptl_absorpt_correction_T_min  0.81
_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    1.536
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       lath
_exptl_crystal_F_000             936
_exptl_crystal_size_max          0.427
_exptl_crystal_size_mid          0.199
_exptl_crystal_size_min          0.078
_refine_diff_density_max         0.53
_refine_diff_density_min         -0.45
_refine_ls_abs_structure_details 'Flack (1983), 2315 Friedel-pairs'
_refine_ls_abs_structure_Flack   0.004(12)
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0075
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     282
_refine_ls_number_reflns         4958
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0228
_refine_ls_R_factor_gt           0.0218
_refine_ls_shift/su_max          0.0044372
_refine_ls_shift/su_mean         0.0002618
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.02P)² + 2.65P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0555
_refine_ls_wR_factor_gt          0.0545
_refine_ls_wR_factor_ref         0.0555
_reflns_limit_h_max              13
_reflns_limit_h_min              -15
_reflns_limit_k_max              29
_reflns_limit_k_min              -29
_reflns_limit_l_max              12
_reflns_limit_l_min              0
_reflns_number_gt                4809
_reflns_number_total             4958
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   1.13
_oxford_diffrn_Wilson_scale      0.16
_oxford_refine_ls_r_factor_ref   0.0228
_oxford_refine_ls_scale          2.461(10)
_oxford_reflns_number_all        4958
_oxford_reflns_threshold_expression_ref I>-10.0\s(I)
_oxford_structure_analysis_title
'Z:\ral1605X\Tony_ral1605X_data\r At 12:15 on'
_cod_data_source_file            c8dt02727g2.cif
_cod_data_source_block           ral1605X
_cod_depositor_comments
'Adding full bibliography for 7047528--7047535.cif.'
_cod_original_sg_symbol_H-M      'C 1 2 1 '
_cod_original_formula_sum        'C20 H24 N2 Ni1 O6'
_cod_database_code               7047528
_iucr_refine_instruction_details_constraints
;
#
# Punched on 30/05/16 at 14:05:31
#
#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 30/05/16 at 14:05:31
#
#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 1.0000 0.45317(5) 1.0000 0.0134 1.0000 Uani S T
Ni2 Ni 0.5000 0.52195(5) 0.5000 0.0136 1.0000 Uani S T
O1 O 0.9406(2) 0.38671(10) 0.8561(3) 0.0206 1.0000 Uani . .
O2 O 0.82528(18) 0.28032(10) 0.3562(2) 0.0213 1.0000 Uani . .
O3 O 0.53599(19) 0.58846(10) 0.6469(3) 0.0177 1.0000 Uani . .
O4 O 0.69639(19) 0.69515(10) 1.1488(2) 0.0219 1.0000 Uani . .
O5 O 0.6697(2) 0.79899(11) 0.9680(3) 0.0292 1.0000 Uani . .
O6 O 0.83370(19) 0.17700(11) 0.5392(2) 0.0245 1.0000 Uani . .
N1 N 0.93296(19) 0.51775(13) 0.8500(3) 0.0147 1.0000 Uani . .
N2 N 0.53461(18) 0.45740(13) 0.6516(3) 0.0163 1.0000 Uani . .
C1 C 0.8968(3) 0.39094(14) 0.6984(4) 0.0152 1.0000 Uani . .
C2 C 0.8785(2) 0.33347(15) 0.6106(3) 0.0165 1.0000 Uani . .
C3 C 0.8399(2) 0.33453(14) 0.4440(3) 0.0156 1.0000 Uani . .
C4 C 0.8151(3) 0.39309(15) 0.3615(3) 0.0211 1.0000 Uani . .
C5 C 0.8288(2) 0.44935(17) 0.4463(3) 0.0202 1.0000 Uani . .
C6 C 0.8694(2) 0.45023(16) 0.6148(3) 0.0167 1.0000 Uani . .
C7 C 0.8829(3) 0.51060(13) 0.6961(3) 0.0178 1.0000 Uani . .
C8 C 0.93676(18) 0.58124(9) 0.92652(19) 0.0151 1.0000 Uani . .
C9 C 0.9266(2) 0.64034(15) 0.8230(3) 0.0197 1.0000 Uani . .
C10 C 0.93774(18) 0.70076(9) 0.9262(2) 0.0190 1.0000 Uani . .
C11 C 0.5905(2) 0.58433(14) 0.8043(4) 0.0141 1.0000 Uani . .
C12 C 0.6173(2) 0.64188(14) 0.8934(3) 0.0162 1.0000 Uani . .
C13 C 0.6716(2) 0.64070(14) 1.0580(3) 0.0177 1.0000 Uani . .
C14 C 0.7023(3) 0.58224(15) 1.1421(3) 0.0224 1.0000 Uani . .
C15 C 0.6767(2) 0.52611(17) 1.0565(3) 0.0230 1.0000 Uani . .
C16 C 0.6208(2) 0.52502(16) 0.8871(3) 0.0165 1.0000 Uani . .
C17 C 0.5883(2) 0.46470(13) 0.8054(4) 0.0175 1.0000 Uani . .
C18 C 0.48893(18) 0.39342(9) 0.5785(2) 0.0165 1.0000 Uani . .
C19 C 0.5501(3) 0.33445(15) 0.6793(3) 0.0220 1.0000 Uani . .
C20 C 0.4929(2) 0.27367(10) 0.5814(2) 0.0226 1.0000 Uani . .
H1 H 0.836(3) 0.2532(15) 0.404(4) 0.0321 1.0000 Uiso . .
H2 H 0.687(3) 0.7307(15) 1.088(4) 0.0341 1.0000 Uiso . .
H3 H 0.625(3) 0.8270(17) 0.971(4) 0.0440 1.0000 Uiso . .
H4 H 0.654(3) 0.7888(16) 0.858(4) 0.0437 1.0000 Uiso . .
H5 H 0.815(3) 0.1802(16) 0.605(4) 0.0373 1.0000 Uiso . .
H6 H 0.897(3) 0.1558(16) 0.567(3) 0.0370 1.0000 Uiso . .
H21 H 0.8951 0.2944 0.6647 0.0197 1.0000 Uiso R .
H41 H 0.7921 0.3938 0.2462 0.0253 1.0000 Uiso R .
H51 H 0.8115 0.4885 0.3912 0.0249 1.0000 Uiso R .
H71 H 0.8494 0.5477 0.6318 0.0196 1.0000 Uiso R .
H81 H 0.8664 0.5815 0.9635 0.0166 1.0000 Uiso R .
H91 H 0.8429 0.6420 0.7309 0.0240 1.0000 Uiso R .
H92 H 0.9983 0.6391 0.7844 0.0235 1.0000 Uiso R .
H101 H 0.8661 0.7017 0.9594 0.0214 1.0000 Uiso R .
H102 H 0.9323 0.7387 0.8630 0.0226 1.0000 Uiso R .
H121 H 0.5980 0.6809 0.8390 0.0189 1.0000 Uiso R .
H141 H 0.7413 0.5836 1.2562 0.0271 1.0000 Uiso R .
H151 H 0.6955 0.4875 1.1105 0.0277 1.0000 Uiso R .
H171 H 0.6033 0.4273 0.8705 0.0200 1.0000 Uiso R .
H181 H 0.3961 0.3925 0.5530 0.0189 1.0000 Uiso R .
H191 H 0.5330 0.3343 0.7800 0.0253 1.0000 Uiso R .
H192 H 0.6442 0.3356 0.7087 0.0251 1.0000 Uiso R .
H201 H 0.5350 0.2365 0.6445 0.0266 1.0000 Uiso R .
H202 H 0.4020 0.2708 0.5622 0.0259 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_757 Ni1 O1 3_757 95.38(8) yes
N1 3_757 Ni1 O1 . 177.19(11) yes
O1 3_757 Ni1 O1 . 82.42(13) yes
N1 3_757 Ni1 N1 . 86.87(15) yes
O1 3_757 Ni1 N1 . 177.19(11) yes
O1 . Ni1 N1 . 95.38(8) yes
O3 3_656 Ni2 N2 3_656 95.08(8) yes
O3 3_656 Ni2 O3 . 83.12(13) yes
N2 3_656 Ni2 O3 . 178.00(11) yes
O3 3_656 Ni2 N2 . 178.00(11) yes
N2 3_656 Ni2 N2 . 86.74(15) yes
O3 . Ni2 N2 . 95.08(8) yes
Ni1 . O1 C1 . 126.61(18) yes
C3 . O2 H1 . 111(3) no
Ni2 . O3 C11 . 127.38(18) yes
C13 . O4 H2 . 111.5(20) no
H3 . O5 H4 . 110(3) no
H5 . O6 H6 . 108(3) no
Ni1 . N1 C7 . 126.2(2) yes
Ni1 . N1 C8 . 112.07(14) yes
C7 . N1 C8 . 121.7(2) yes
Ni2 . N2 C17 . 126.0(2) yes
Ni2 . N2 C18 . 112.53(14) yes
C17 . N2 C18 . 121.5(2) yes
O1 . C1 C2 . 117.7(3) yes
O1 . C1 C6 . 123.2(2) yes
C2 . C1 C6 . 119.1(2) yes
C1 . C2 C3 . 120.7(3) yes
C1 . C2 H21 . 119.5 no
C3 . C2 H21 . 119.8 no
C2 . C3 O2 . 122.3(2) yes
C2 . C3 C4 . 120.2(2) yes
O2 . C3 C4 . 117.5(2) yes
C3 . C4 C5 . 119.3(2) yes
C3 . C4 H41 . 120.0 no
C5 . C4 H41 . 120.7 no
C4 . C5 C6 . 122.1(3) yes
C4 . C5 H51 . 119.4 no
C6 . C5 H51 . 118.5 no
C1 . C6 C5 . 118.5(3) yes
C1 . C6 C7 . 122.2(2) yes
C5 . C6 C7 . 119.3(3) yes
C6 . C7 N1 . 124.6(3) yes
C6 . C7 H71 . 117.4 no
N1 . C7 H71 . 118.0 no
C8 3_757 C8 N1 . 104.88(12) yes
C8 3_757 C8 C9 . 111.14(14) yes
N1 . C8 C9 . 117.00(16) yes
C8 3_757 C8 H81 . 108.1 no
N1 . C8 H81 . 106.3 no
C9 . C8 H81 . 109.0 no
C8 . C9 C10 . 108.73(17) yes
C8 . C9 H91 . 111.6 no
C10 . C9 H91 . 108.2 no
C8 . C9 H92 . 108.2 no
C10 . C9 H92 . 109.9 no
H91 . C9 H92 . 110.1 no
C9 . C10 C10 3_757 111.47(14) yes
C9 . C10 H101 . 108.5 no
C10 3_757 C10 H101 . 109.1 no
C9 . C10 H102 . 110.0 no
C10 3_757 C10 H102 . 110.5 no
H101 . C10 H102 . 107.2 no
O3 . C11 C12 . 118.0(2) yes
O3 . C11 C16 . 123.0(2) yes
C12 . C11 C16 . 119.0(2) yes
C11 . C12 C13 . 120.7(3) yes
C11 . C12 H121 . 119.0 no
C13 . C12 H121 . 120.3 no
C12 . C13 O4 . 122.6(3) yes
C12 . C13 C14 . 121.0(3) yes
O4 . C13 C14 . 116.4(2) yes
C13 . C14 C15 . 118.6(2) yes
C13 . C14 H141 . 118.3 no
C15 . C14 H141 . 123.1 no
C14 . C15 C16 . 122.3(3) yes
C14 . C15 H151 . 119.4 no
C16 . C15 H151 . 118.3 no
C11 . C16 C15 . 118.3(3) yes
C11 . C16 C17 . 122.1(2) yes
C15 . C16 C17 . 119.4(3) yes
C16 . C17 N2 . 125.3(3) yes
C16 . C17 H171 . 116.8 no
N2 . C17 H171 . 117.8 no
C18 3_656 C18 N2 . 105.15(13) yes
C18 3_656 C18 C19 . 110.99(15) yes
N2 . C18 C19 . 117.08(17) yes
C18 3_656 C18 H181 . 108.2 no
N2 . C18 H181 . 106.3 no
C19 . C18 H181 . 108.8 no
C18 . C19 C20 . 109.01(18) yes
C18 . C19 H191 . 110.3 no
C20 . C19 H191 . 109.8 no
C18 . C19 H192 . 109.6 no
C20 . C19 H192 . 110.2 no
H191 . C19 H192 . 107.9 no
C19 . C20 C20 3_656 112.19(15) yes
C19 . C20 H201 . 108.4 no
C20 3_656 C20 H201 . 111.0 no
C19 . C20 H202 . 109.6 no
C20 3_656 C20 H202 . 108.0 no
H201 . C20 H202 . 107.5 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_757 1.850(2) yes
Ni1 O1 3_757 1.837(2) yes
Ni1 O1 . 1.837(2) yes
Ni1 N1 . 1.850(2) yes
Ni2 O3 3_656 1.849(2) yes
Ni2 N2 3_656 1.847(3) yes
Ni2 O3 . 1.849(2) yes
Ni2 N2 . 1.847(3) yes
O1 C1 . 1.317(3) yes
O2 C3 . 1.351(3) yes
O2 H1 . 0.69(3) no
O3 C11 . 1.315(3) yes
O4 C13 . 1.362(3) yes
O4 H2 . 0.90(3) no
O5 H3 . 0.77(4) no
O5 H4 . 0.96(3) no
O6 H5 . 0.70(3) no
O6 H6 . 0.79(3) no
N1 C7 . 1.290(3) yes
N1 C8 . 1.482(3) yes
N2 C17 . 1.292(3) yes
N2 C18 . 1.487(3) yes
C1 C2 . 1.404(4) yes
C1 C6 . 1.416(4) yes
C2 C3 . 1.393(3) yes
C2 H21 . 0.929 no
C3 C4 . 1.398(4) yes
C4 C5 . 1.373(4) yes
C4 H41 . 0.969 no
C5 C6 . 1.407(3) yes
C5 H51 . 0.934 no
C6 C7 . 1.432(4) yes
C7 H71 . 0.952 no
C8 C8 3_757 1.528(3) yes
C8 C9 . 1.520(3) yes
C8 H81 . 0.962 no
C9 C10 . 1.539(3) yes
C9 H91 . 0.988 no
C9 H92 . 0.985 no
C10 C10 3_757 1.517(4) yes
C10 H101 . 0.953 no
C10 H102 . 0.961 no
C11 C12 . 1.408(4) yes
C11 C16 . 1.414(4) yes
C12 C13 . 1.372(3) yes
C12 H121 . 0.929 no
C13 C14 . 1.404(4) yes
C14 C15 . 1.368(5) yes
C14 H141 . 0.951 no
C15 C16 . 1.412(3) yes
C15 H151 . 0.922 no
C16 C17 . 1.430(4) yes
C17 H171 . 0.949 no
C18 C18 3_656 1.521(3) yes
C18 C19 . 1.525(3) yes
C18 H181 . 0.974 no
C19 C20 . 1.535(3) yes
C19 H191 . 0.992 no
C19 H192 . 0.983 no
C20 C20 3_656 1.530(4) yes
C20 H201 . 0.969 no
C20 H202 . 0.965 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 3.790(2) 2_545 no
Ni1 O5 3.790(2) 4_647 no
Ni2 C7 3.970(3) 3_656 no
Ni2 C7 3.970(3) . no
Ni2 O6 3.803(2) 4_656 no
Ni2 O6 3.803(2) 2_455 no
O1 O5 2.991(3) 2_545 no
O1 N1 2.727(3) . no
O1 O5 2.968(3) 4_647 no
O1 O1 2.422(4) 3_757 no
O1 C7 2.903(3) . no
O2 O5 2.961(3) 4_646 no
O2 C2 3.392(3) 3_756 no
O2 O6 2.686(3) . no
O3 C17 2.893(4) . no
O3 O6 2.790(3) 2_455 no
O3 O6 3.184(3) 4_656 no
O3 N2 2.727(3) . no
O3 O3 2.453(4) 3_656 no
O4 O6 2.971(3) 4_657 no
O4 O5 2.651(3) . no
O5 C12 3.343(4) . no
O5 C13 3.389(4) . no
O6 C2 3.319(4) . no
O6 C3 3.394(4) . no
N1 C8 2.386(3) 3_757 no
N1 N1 2.543(4) 3_757 no
N1 C1 2.926(4) . no
N2 C18 2.389(3) 3_656 no
N2 N2 2.537(4) 3_656 no
N2 C11 2.932(4) . no
C1 C4 3.455(5) 3_756 no
C2 C4 3.557(4) 3_756 no
C2 C3 3.359(3) 3_756 no
C3 C3 3.329(3) 3_756 no
C5 C5 3.573(3) 3_756 no
C8 C11 3.599(3) . no
C11 C14 3.479(4) 3_657 no
C12 C13 3.414(3) 3_657 no
C13 C13 3.572(3) 3_657 no
C15 C16 3.543(3) 3_657 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 . 170(4) 0.69(3) 2.00(3) 2.686(3) yes
O4 H2 O5 . 179(3) 0.90(3) 1.75(3) 2.651(4) yes
O5 H3 O1 2_455 151(3) 0.77(3) 2.29(3) 2.990(4) yes
O5 H3 O1 4_657 143(3) 0.77(3) 2.31(3) 2.968(4) yes
O5 H4 O2 4_656 163(3) 0.97(3) 2.03(3) 2.961(4) yes
O6 H5 O4 4_647 169(3) 0.70(3) 2.29(3) 2.971(3) yes
O6 H6 O3 2_545 167(4) 0.79(3) 2.01(3) 2.790(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 14.6(3) . . . no
O1 Ni1 O1 C1 -167.1(3) 3_757 . . no
O1 Ni1 N1 C7 -9.7(3) . . . no
O1 Ni1 N1 C8 167.65(17) . . . no
N1 Ni1 N1 C7 168.6(3) 3_757 . . no
N1 Ni1 N1 C8 -14.04(17) 3_757 . . no
N2 Ni2 O3 C11 10.7(2) . . . no
O3 Ni2 O3 C11 -170.2(3) 3_656 . . no
O3 Ni2 N2 C17 -10.5(2) . . . no
O3 Ni2 N2 C18 167.29(16) . . . no
N2 Ni2 N2 C17 168.6(2) 3_656 . . no
N2 Ni2 N2 C18 -13.56(16) 3_656 . . no
Ni1 O1 C1 C2 168.4(2) . . . no
Ni1 O1 C1 C6 -10.7(5) . . . no
Ni2 O3 C11 C12 175.60(19) . . . no
Ni2 O3 C11 C16 -5.6(4) . . . no
C7 N1 C8 C8 -145.5(3) . . 3_757 no
Ni1 N1 C7 C6 0.8(5) . . . no
C8 N1 C7 C6 -176.3(3) . . . no
Ni1 N1 C8 C9 160.69(16) . . . no
Ni1 N1 C8 C8 37.0(2) . . 3_757 no
C7 N1 C8 C9 -21.9(4) . . . no
C18 N2 C17 C16 -172.0(2) . . . no
Ni2 N2 C18 C19 159.61(19) . . . no
Ni2 N2 C18 C18 35.9(2) . . 3_656 no
C17 N2 C18 C19 -22.5(3) . . . no
C17 N2 C18 C18 -146.2(2) . . 3_656 no
Ni2 N2 C17 C16 5.7(4) . . . no
C2 C1 C6 C7 178.5(3) . . . no
C6 C1 C2 C3 3.1(4) . . . no
O1 C1 C2 C3 -176.1(3) . . . no
C2 C1 C6 C5 -2.1(4) . . . no
O1 C1 C6 C5 177.0(3) . . . no
O1 C1 C6 C7 -2.4(5) . . . no
C1 C2 C3 C4 -1.9(4) . . . no
C1 C2 C3 O2 177.9(3) . . . no
O2 C3 C4 C5 180.0(3) . . . no
C2 C3 C4 C5 -0.2(4) . . . no
C3 C4 C5 C6 1.1(4) . . . no
C4 C5 C6 C1 0.0(4) . . . no
C4 C5 C6 C7 179.4(3) . . . no
C5 C6 C7 N1 -171.8(3) . . . no
C1 C6 C7 N1 7.6(5) . . . no
N1 C8 C8 N1 -45.6(2) . 3_757 3_757 no
N1 C8 C9 C10 -177.84(19) . . . no
C8 C8 C9 C10 -57.4(2) 3_757 . . no
C9 C8 C8 C9 59.7(2) . 3_757 3_757 no
N1 C8 C8 C9 -172.93(18) . 3_757 3_757 no
C9 C8 C8 N1 -172.93(18) . 3_757 3_757 no
C8 C9 C10 C10 56.6(2) . . 3_757 no
C9 C10 C10 C9 -57.3(2) . 3_757 3_757 no
O3 C11 C12 C13 178.7(2) . . . no
C16 C11 C12 C13 -0.2(4) . . . no
O3 C11 C16 C15 -178.7(2) . . . no
O3 C11 C16 C17 -3.2(4) . . . no
C12 C11 C16 C15 0.1(4) . . . no
C12 C11 C16 C17 175.6(2) . . . no
C11 C12 C13 O4 -178.5(2) . . . no
C11 C12 C13 C14 0.2(4) . . . no
O4 C13 C14 C15 178.6(3) . . . no
C12 C13 C14 C15 -0.1(4) . . . no
C13 C14 C15 C16 0.1(4) . . . no
C14 C15 C16 C11 -0.1(4) . . . no
C14 C15 C16 C17 -175.7(3) . . . no
C11 C16 C17 N2 3.1(4) . . . no
C15 C16 C17 N2 178.6(3) . . . no
N2 C18 C19 C20 -178.5(2) . . . no
C18 C18 C19 C20 -57.8(3) 3_656 . . no
N2 C18 C18 N2 -44.0(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 61.0(3) . 3_656 3_656 no
C18 C19 C20 C20 54.7(3) . . 3_656 no
C19 C20 C20 C19 -54.4(3) . 3_656 3_656 no
