#------------------------------------------------------------------------------
#$Date: 2020-10-06 11:45:39 +0300 (Tue, 06 Oct 2020) $
#$Revision: 257532 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/45/7704585.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_7704585
loop_
_publ_author_name
'Pham, Son Q. T.'
'Richardson, Christopher'
'Kelso, Celine'
'Willis, Anthony C.'
'Ralph, Stephen F.'
_publ_section_title
;
 The effect of isomerism and other structural variations on the
 G-quadruplex DNA-binding properties of some nickel Schiff base complexes.
;
_journal_issue                   30
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10360
_journal_page_last               10379
_journal_paper_doi               10.1039/d0dt01370f
_journal_volume                  49
_journal_year                    2020
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C26 H20 N2 Ni O3, H2 O'
_chemical_formula_sum            'C26 H22 N2 Ni O4'
_chemical_formula_weight         485.16
_chemical_name_systematic
N-(4-(hydroxybenzophenylidene))-N'-(naphthalidine)ethylenediaminenickel(II)
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2020-02-17
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-02-18 deposited with the CCDC.	2020-06-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.792(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.4737(3)
_cell_length_b                   18.9348(3)
_cell_length_c                   8.4020(2)
_cell_measurement_reflns_used    13822
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      30.6740
_cell_measurement_theta_min      1.9060
_cell_volume                     2098.30(8)
_computing_cell_refinement       'CrysAlisPro 1.171.40.48a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.48a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.48a (Rigaku OD, 2019)'
_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)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'HyPix Bantam HPC'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -74.00 110.00   0.50   20.00    --   20.00  54.00-150.00  368
  2  ω    -74.00 109.50   0.50   20.00    --   20.00  54.00  90.00  367
  3  ω    -74.00 110.00   0.50   20.00    --   20.00  54.00  30.00  368
  4  ω    -74.00 110.00   0.50   20.00    --   20.00  54.00  30.00  368
  5  ω    -74.00 110.00   0.50   20.00    --   20.00  54.00 120.00  368
  6  ω     11.00  82.00   0.50   20.00    --   20.00  54.00 120.00  142
  7  ω     -5.00 106.50   0.50   20.00    --   20.00  54.00 -30.00  223
  8  ω    -72.00 -47.00   0.50   20.00    --   20.00  54.00 150.00   50
  9  ω    -73.00  39.00   0.50   20.00    --   20.00  54.00  60.00  224
 10  ω    -41.00  11.50   0.50   20.00    --   20.00  54.00-150.00  105
;
_diffrn_measurement_device       'two-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Mini II'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0057104000
_diffrn_orient_matrix_UB_12      -0.0371719000
_diffrn_orient_matrix_UB_13      -0.0019447000
_diffrn_orient_matrix_UB_21      0.0058510000
_diffrn_orient_matrix_UB_22      0.0021029000
_diffrn_orient_matrix_UB_23      -0.0817222000
_diffrn_orient_matrix_UB_31      0.0530393000
_diffrn_orient_matrix_UB_32      0.0037366000
_diffrn_orient_matrix_UB_33      0.0270872000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0334
_diffrn_reflns_av_unetI/netI     0.0235
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            21869
_diffrn_reflns_point_group_measured_fraction_full 0.933
_diffrn_reflns_point_group_measured_fraction_max 0.906
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.770
_diffrn_reflns_theta_min         2.848
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.963
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.81748
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.48a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.536
_exptl_crystal_description       plate
_exptl_crystal_F_000             1008
_exptl_crystal_recrystallization_method 'crystallised from DMSO/water'
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.311
_refine_diff_density_min         -0.242
_refine_diff_density_rms         0.046
_refine_ls_abs_structure_details
;
 Flack x determined using 2094 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.012(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     302
_refine_ls_number_reflns         4964
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0269
_refine_ls_R_factor_gt           0.0256
_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)+(0.0465P)²+0.2590P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0672
_refine_ls_wR_factor_ref         0.0680
_reflns_Friedel_coverage         0.828
_reflns_Friedel_fraction_full    0.868
_reflns_Friedel_fraction_max     0.823
_reflns_number_gt                4792
_reflns_number_total             4964
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt01370f2.cif
_cod_data_source_block           cmpd15_exp_132_tsb
_cod_depositor_comments
;Adding full bibliography for 7704580--7704587.cif.

 Adding full bibliography for 7704580--7704587.cif.
;
_cod_database_code               7704585
_shelx_shelxl_version_number     2017/1
_chemical_oxdiff_formula         C26H22N2Ni1O4
_chemical_oxdiff_usercomment     'TSB 27_P from DMSO/water'
_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.
;
_shelx_estimated_absorpt_t_max   0.953
_shelx_estimated_absorpt_t_min   0.660
_reflns_odcompleteness_completeness 99.08
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     28.64
_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 O(H) groups, All O(H,H) groups
2.a Free rotating group:
 O1W(H1WA,H1WB)
2.b Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B), C15(H15A,H15B)
2.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C6(H6), C9(H9), C10(H10), C11(H11), C12(H12), C13(H13),
 C16(H16), C19(H19), C20(H20), C23(H23), C24(H24), C25(H25), C26(H26)
2.d Idealised tetrahedral OH refined as rotating group:
 O4(H4)
;
_olex2_exptl_crystal_mounting_method 'Mitegen mount + Paratone'
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.167
_oxdiff_exptl_absorpt_empirical_full_min 0.889
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'
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 0.48601(3) 0.70576(2) 0.58912(3) 0.01915(8) Uani 1 1 d . . . . .
O2 O 0.41324(15) 0.64583(9) 0.6936(2) 0.0244(4) Uani 1 1 d . . . . .
O4 O 0.25533(15) 0.55326(9) 1.1031(2) 0.0272(4) Uani 1 1 d . . . . .
H4 H 0.258775 0.516943 1.051384 0.041 Uiso 1 1 calc GR . . . .
O18 O 0.48850(15) 0.63077(9) 0.4493(2) 0.0236(4) Uani 1 1 d . . . . .
N1 N 0.48611(17) 0.78078(10) 0.7341(3) 0.0211(4) Uani 1 1 d . . . . .
N2 N 0.54733(16) 0.76579(11) 0.4675(3) 0.0219(4) Uani 1 1 d . . . . .
C1 C 0.39204(18) 0.72330(14) 0.9131(3) 0.0193(4) Uani 1 1 d . . . . .
C2 C 0.38045(18) 0.65771(12) 0.8279(3) 0.0197(4) Uani 1 1 d . . . . .
C3 C 0.33071(18) 0.60147(12) 0.8889(3) 0.0212(4) Uani 1 1 d . . . . .
H3 H 0.319638 0.559467 0.830633 0.025 Uiso 1 1 calc R . . . .
C4 C 0.29808(18) 0.60773(12) 1.0341(3) 0.0203(4) Uani 1 1 d . . . . .
C5 C 0.30898(19) 0.67200(13) 1.1190(3) 0.0227(5) Uani 1 1 d . . . . .
H5 H 0.285121 0.676761 1.214776 0.027 Uiso 1 1 calc R . . . .
C6 C 0.35521(19) 0.72774(13) 1.0592(3) 0.0213(4) Uani 1 1 d . . . . .
H6 H 0.362667 0.770035 1.116703 0.026 Uiso 1 1 calc R . . . .
C7 C 0.44293(18) 0.78386(12) 0.8593(3) 0.0194(4) Uani 1 1 d . . . . .
C8 C 0.44237(19) 0.85188(12) 0.9531(3) 0.0213(4) Uani 1 1 d . . . . .
C9 C 0.3496(2) 0.88470(13) 0.9528(4) 0.0279(5) Uani 1 1 d . . . . .
H9 H 0.290188 0.866146 0.890852 0.033 Uiso 1 1 calc R . . . .
C10 C 0.3461(2) 0.94524(15) 1.0455(4) 0.0375(7) Uani 1 1 d . . . . .
H10 H 0.284168 0.966939 1.045603 0.045 Uiso 1 1 calc R . . . .
C11 C 0.4339(3) 0.97319(16) 1.1370(4) 0.0451(8) Uani 1 1 d . . . . .
H11 H 0.430858 1.012812 1.201285 0.054 Uiso 1 1 calc R . . . .
C12 C 0.5261(3) 0.94248(16) 1.1334(4) 0.0403(7) Uani 1 1 d . . . . .
H12 H 0.585438 0.962258 1.192766 0.048 Uiso 1 1 calc R . . . .
C13 C 0.5309(2) 0.88192(14) 1.0411(3) 0.0285(5) Uani 1 1 d . . . . .
H13 H 0.593300 0.861566 1.038418 0.034 Uiso 1 1 calc R . . . .
C14 C 0.5449(2) 0.84176(13) 0.6925(3) 0.0273(5) Uani 1 1 d . . . . .
H14A H 0.615145 0.838172 0.748639 0.033 Uiso 1 1 calc R . . . .
H14B H 0.517171 0.885561 0.724539 0.033 Uiso 1 1 calc R . . . .
C15 C 0.5376(2) 0.84043(13) 0.5115(3) 0.0274(5) Uani 1 1 d . . . . .
H15A H 0.472981 0.859368 0.455618 0.033 Uiso 1 1 calc R . . . .
H15B H 0.591524 0.868369 0.482254 0.033 Uiso 1 1 calc R . . . .
C16 C 0.59058(19) 0.75043(13) 0.3470(3) 0.0229(5) Uani 1 1 d . . . . .
H16 H 0.623189 0.786768 0.303593 0.027 Uiso 1 1 calc R . . . .
C17 C 0.59176(18) 0.68201(14) 0.2764(3) 0.0203(4) Uani 1 1 d . . . . .
C18 C 0.53496(18) 0.62676(12) 0.3275(3) 0.0203(4) Uani 1 1 d . . . . .
C19 C 0.52669(19) 0.56126(13) 0.2405(3) 0.0243(5) Uani 1 1 d . . . . .
H19 H 0.490836 0.524155 0.274494 0.029 Uiso 1 1 calc R . . . .
C20 C 0.5701(2) 0.55207(13) 0.1093(3) 0.0260(5) Uani 1 1 d . . . . .
H20 H 0.562056 0.509149 0.054308 0.031 Uiso 1 1 calc R . . . .
C21 C 0.62770(19) 0.60679(14) 0.0540(3) 0.0240(5) Uani 1 1 d . . . . .
C22 C 0.64047(17) 0.67196(13) 0.1389(3) 0.0213(5) Uani 1 1 d . . . . .
C23 C 0.70262(19) 0.72349(14) 0.0861(3) 0.0246(5) Uani 1 1 d . . . . .
H23 H 0.714546 0.766011 0.142145 0.030 Uiso 1 1 calc R . . . .
C24 C 0.7457(2) 0.71194(14) -0.0465(4) 0.0289(6) Uani 1 1 d . . . . .
H24 H 0.786432 0.746706 -0.078262 0.035 Uiso 1 1 calc R . . . .
C25 C 0.7295(2) 0.64909(16) -0.1341(4) 0.0335(6) Uani 1 1 d . . . . .
H25 H 0.757422 0.642506 -0.225558 0.040 Uiso 1 1 calc R . . . .
C26 C 0.6718(2) 0.59678(16) -0.0840(3) 0.0315(6) Uani 1 1 d . . . . .
H26 H 0.661683 0.554451 -0.141134 0.038 Uiso 1 1 calc R . . . .
O1W O 0.27286(15) 0.43018(9) 0.9621(2) 0.0277(4) Uani 1 1 d . . . . .
H1WA H 0.274089 0.433339 0.861668 0.042 Uiso 1 1 d G . . . .
H1WB H 0.328261 0.412306 1.012886 0.042 Uiso 1 1 d G . . . .
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'
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
O2 Ni1 O18 84.84(8) . . ?
O2 Ni1 N1 95.01(8) . . ?
O18 Ni1 N1 178.66(10) . . ?
N2 Ni1 O2 174.12(10) . . ?
N2 Ni1 O18 93.05(9) . . ?
N2 Ni1 N1 87.23(9) . . ?
C2 O2 Ni1 127.71(15) . . ?
C4 O4 H4 109.5 . . ?
C18 O18 Ni1 128.08(15) . . ?
C7 N1 Ni1 128.20(17) . . ?
C7 N1 C14 120.2(2) . . ?
C14 N1 Ni1 111.55(16) . . ?
C15 N2 Ni1 112.42(16) . . ?
C16 N2 Ni1 128.30(18) . . ?
C16 N2 C15 119.1(2) . . ?
C2 C1 C7 122.7(2) . . ?
C6 C1 C2 117.7(2) . . ?
C6 C1 C7 119.5(2) . . ?
O2 C2 C1 124.0(2) . . ?
O2 C2 C3 116.9(2) . . ?
C3 C2 C1 119.1(2) . . ?
C2 C3 H3 119.5 . . ?
C4 C3 C2 121.1(2) . . ?
C4 C3 H3 119.5 . . ?
O4 C4 C3 123.1(2) . . ?
O4 C4 C5 116.6(2) . . ?
C3 C4 C5 120.2(2) . . ?
C4 C5 H5 120.3 . . ?
C6 C5 C4 119.3(2) . . ?
C6 C5 H5 120.3 . . ?
C1 C6 H6 118.8 . . ?
C5 C6 C1 122.5(2) . . ?
C5 C6 H6 118.8 . . ?
N1 C7 C1 122.1(2) . . ?
N1 C7 C8 120.6(2) . . ?
C1 C7 C8 117.2(2) . . ?
C9 C8 C7 118.6(2) . . ?
C13 C8 C7 122.1(2) . . ?
C13 C8 C9 119.3(2) . . ?
C8 C9 H9 120.0 . . ?
C10 C9 C8 119.9(3) . . ?
C10 C9 H9 120.0 . . ?
C9 C10 H10 119.8 . . ?
C11 C10 C9 120.3(3) . . ?
C11 C10 H10 119.8 . . ?
C10 C11 H11 120.0 . . ?
C10 C11 C12 120.0(3) . . ?
C12 C11 H11 120.0 . . ?
C11 C12 H12 119.9 . . ?
C11 C12 C13 120.2(3) . . ?
C13 C12 H12 119.9 . . ?
C8 C13 C12 120.1(3) . . ?
C8 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
N1 C14 H14A 110.2 . . ?
N1 C14 H14B 110.2 . . ?
N1 C14 C15 107.3(2) . . ?
H14A C14 H14B 108.5 . . ?
C15 C14 H14A 110.2 . . ?
C15 C14 H14B 110.2 . . ?
N2 C15 C14 106.2(2) . . ?
N2 C15 H15A 110.5 . . ?
N2 C15 H15B 110.5 . . ?
C14 C15 H15A 110.5 . . ?
C14 C15 H15B 110.5 . . ?
H15A C15 H15B 108.7 . . ?
N2 C16 H16 117.6 . . ?
N2 C16 C17 124.9(2) . . ?
C17 C16 H16 117.6 . . ?
C16 C17 C22 119.7(2) . . ?
C18 C17 C16 119.5(2) . . ?
C18 C17 C22 120.3(2) . . ?
O18 C18 C17 124.8(2) . . ?
O18 C18 C19 116.8(2) . . ?
C17 C18 C19 118.4(2) . . ?
C18 C19 H19 119.2 . . ?
C20 C19 C18 121.5(2) . . ?
C20 C19 H19 119.2 . . ?
C19 C20 H20 119.2 . . ?
C19 C20 C21 121.5(2) . . ?
C21 C20 H20 119.2 . . ?
C22 C21 C20 119.1(2) . . ?
C22 C21 C26 119.9(2) . . ?
C26 C21 C20 121.0(2) . . ?
C21 C22 C17 119.1(2) . . ?
C23 C22 C17 123.5(2) . . ?
C23 C22 C21 117.4(2) . . ?
C22 C23 H23 119.4 . . ?
C24 C23 C22 121.3(3) . . ?
C24 C23 H23 119.4 . . ?
C23 C24 H24 119.4 . . ?
C23 C24 C25 121.2(3) . . ?
C25 C24 H24 119.4 . . ?
C24 C25 H25 120.3 . . ?
C26 C25 C24 119.4(3) . . ?
C26 C25 H25 120.3 . . ?
C21 C26 H26 119.6 . . ?
C25 C26 C21 120.7(3) . . ?
C25 C26 H26 119.6 . . ?
H1WA O1W H1WB 109.4 . . ?
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 O2 1.8361(17) . ?
Ni1 O18 1.8478(17) . ?
Ni1 N1 1.871(2) . ?
Ni1 N2 1.834(2) . ?
O2 C2 1.313(3) . ?
O4 H4 0.8200 . ?
O4 C4 1.367(3) . ?
O18 C18 1.306(3) . ?
N1 C7 1.304(3) . ?
N1 C14 1.482(3) . ?
N2 C15 1.473(3) . ?
N2 C16 1.300(3) . ?
C1 C2 1.426(3) . ?
C1 C6 1.417(3) . ?
C1 C7 1.455(3) . ?
C2 C3 1.409(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.384(3) . ?
C4 C5 1.403(3) . ?
C5 H5 0.9300 . ?
C5 C6 1.372(3) . ?
C6 H6 0.9300 . ?
C7 C8 1.510(3) . ?
C8 C9 1.396(4) . ?
C8 C13 1.390(4) . ?
C9 H9 0.9300 . ?
C9 C10 1.392(4) . ?
C10 H10 0.9300 . ?
C10 C11 1.378(5) . ?
C11 H11 0.9300 . ?
C11 C12 1.378(5) . ?
C12 H12 0.9300 . ?
C12 C13 1.393(4) . ?
C13 H13 0.9300 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C15 1.503(4) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 H16 0.9300 . ?
C16 C17 1.426(4) . ?
C17 C18 1.414(3) . ?
C17 C22 1.453(3) . ?
C18 C19 1.432(3) . ?
C19 H19 0.9300 . ?
C19 C20 1.361(4) . ?
C20 H20 0.9300 . ?
C20 C21 1.428(4) . ?
C21 C22 1.418(4) . ?
C21 C26 1.419(4) . ?
C22 C23 1.415(3) . ?
C23 H23 0.9300 . ?
C23 C24 1.375(4) . ?
C24 H24 0.9300 . ?
C24 C25 1.393(4) . ?
C25 H25 0.9300 . ?
C25 C26 1.377(4) . ?
C26 H26 0.9300 . ?
O1W H1WA 0.8498 . ?
O1W H1WB 0.8505 . ?
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
O4 H4 O1W 0.82 1.83 2.647(2) 172.3 . yes
O1W H1WB O2 0.85 2.03 2.816(3) 153.4 2_565 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 O2 C2 C1 3.6(4) . . . . ?
Ni1 O2 C2 C3 -176.61(17) . . . . ?
Ni1 O18 C18 C17 -1.8(4) . . . . ?
Ni1 O18 C18 C19 178.38(17) . . . . ?
Ni1 N1 C7 C1 5.0(4) . . . . ?
Ni1 N1 C7 C8 -173.81(18) . . . . ?
Ni1 N1 C14 C15 29.6(3) . . . . ?
Ni1 N2 C15 C14 36.3(3) . . . . ?
Ni1 N2 C16 C17 5.1(4) . . . . ?
O2 Ni1 O18 C18 -176.2(2) . . . . ?
O2 Ni1 N1 C7 -2.2(2) . . . . ?
O2 Ni1 N1 C14 177.44(18) . . . . ?
O2 C2 C3 C4 176.7(2) . . . . ?
O4 C4 C5 C6 177.3(2) . . . . ?
O18 Ni1 O2 C2 176.4(2) . . . . ?
O18 Ni1 N2 C15 164.73(18) . . . . ?
O18 Ni1 N2 C16 -10.9(2) . . . . ?
O18 C18 C19 C20 178.4(2) . . . . ?
N1 Ni1 O2 C2 -2.2(2) . . . . ?
N1 Ni1 N2 C15 -16.59(18) . . . . ?
N1 Ni1 N2 C16 167.7(3) . . . . ?
N1 C7 C8 C9 115.2(3) . . . . ?
N1 C7 C8 C13 -65.8(3) . . . . ?
N1 C14 C15 N2 -41.0(3) . . . . ?
N2 Ni1 O18 C18 9.3(2) . . . . ?
N2 Ni1 N1 C7 172.4(2) . . . . ?
N2 Ni1 N1 C14 -8.01(19) . . . . ?
N2 C16 C17 C18 6.1(4) . . . . ?
N2 C16 C17 C22 178.4(2) . . . . ?
C1 C2 C3 C4 -3.5(4) . . . . ?
C1 C7 C8 C9 -63.7(3) . . . . ?
C1 C7 C8 C13 115.3(3) . . . . ?
C2 C1 C6 C5 -0.5(4) . . . . ?
C2 C1 C7 N1 -3.8(4) . . . . ?
C2 C1 C7 C8 175.1(2) . . . . ?
C2 C3 C4 O4 -175.7(2) . . . . ?
C2 C3 C4 C5 3.6(4) . . . . ?
C3 C4 C5 C6 -2.1(4) . . . . ?
C4 C5 C6 C1 0.5(4) . . . . ?
C6 C1 C2 O2 -178.3(2) . . . . ?
C6 C1 C2 C3 1.9(3) . . . . ?
C6 C1 C7 N1 173.8(2) . . . . ?
C6 C1 C7 C8 -7.3(3) . . . . ?
C7 N1 C14 C15 -150.7(2) . . . . ?
C7 C1 C2 O2 -0.7(4) . . . . ?
C7 C1 C2 C3 179.6(2) . . . . ?
C7 C1 C6 C5 -178.2(2) . . . . ?
C7 C8 C9 C10 176.4(3) . . . . ?
C7 C8 C13 C12 -176.3(2) . . . . ?
C8 C9 C10 C11 0.3(5) . . . . ?
C9 C8 C13 C12 2.7(4) . . . . ?
C9 C10 C11 C12 2.0(5) . . . . ?
C10 C11 C12 C13 -1.9(5) . . . . ?
C11 C12 C13 C8 -0.4(5) . . . . ?
C13 C8 C9 C10 -2.6(4) . . . . ?
C14 N1 C7 C1 -174.5(2) . . . . ?
C14 N1 C7 C8 6.6(4) . . . . ?
C15 N2 C16 C17 -170.3(2) . . . . ?
C16 N2 C15 C14 -147.6(2) . . . . ?
C16 C17 C18 O18 -7.8(4) . . . . ?
C16 C17 C18 C19 172.0(2) . . . . ?
C16 C17 C22 C21 -170.3(2) . . . . ?
C16 C17 C22 C23 11.2(4) . . . . ?
C17 C18 C19 C20 -1.5(4) . . . . ?
C17 C22 C23 C24 -178.9(2) . . . . ?
C18 C17 C22 C21 1.9(3) . . . . ?
C18 C17 C22 C23 -176.7(2) . . . . ?
C18 C19 C20 C21 1.3(4) . . . . ?
C19 C20 C21 C22 0.5(4) . . . . ?
C19 C20 C21 C26 -179.4(3) . . . . ?
C20 C21 C22 C17 -2.0(4) . . . . ?
C20 C21 C22 C23 176.6(2) . . . . ?
C20 C21 C26 C25 -178.3(3) . . . . ?
C21 C22 C23 C24 2.5(4) . . . . ?
C22 C17 C18 O18 -179.9(2) . . . . ?
C22 C17 C18 C19 -0.1(3) . . . . ?
C22 C21 C26 C25 1.8(4) . . . . ?
C22 C23 C24 C25 0.2(4) . . . . ?
C23 C24 C25 C26 -2.0(5) . . . . ?
C24 C25 C26 C21 1.0(5) . . . . ?
C26 C21 C22 C17 177.9(2) . . . . ?
C26 C21 C22 C23 -3.5(4) . . . . ?
