#------------------------------------------------------------------------------
#$Date: 2023-06-02 12:17:18 +0300 (Fri, 02 Jun 2023) $
#$Revision: 284154 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/72/8107298.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_8107298
loop_
_publ_author_name
'Tingting, Zhou'
'Zhen, Cao'
_publ_section_title
;
 The crystal structure of [(2,2′-bipyridine-κ2
 N,N)-bis(6-phenylpyridine-2-carboxylato- κ2 N,O)nickel(II)] monohydrate,
 C34H26N4O5Ni
;
_journal_issue                   6
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              1079
_journal_page_last               1081
_journal_paper_doi               10.1515/ncrs-2022-0361
_journal_volume                  237
_journal_year                    2022
_chemical_formula_moiety         'C34 H24 N4 Ni O4, H2 O'
_chemical_formula_sum            'C34 H26 N4 Ni O5'
_chemical_formula_weight         629.30
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_cell_angle_alpha                90
_cell_angle_beta                 107.243(5)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   29.3459(13)
_cell_length_b                   10.2867(4)
_cell_length_c                   19.8780(9)
_cell_measurement_reflns_used    6086
_cell_measurement_temperature    200.00(10)
_cell_measurement_theta_max      29.0110
_cell_measurement_theta_min      2.1500
_cell_volume                     5730.9(5)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      200.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2684
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω     27.00  52.00   1.00    3.50    --  -11.27  38.00  90.00   25
  2  ω     -2.00  85.00   1.00    3.50    --   11.90  57.00-180.00   87
  3  ω    -64.00  36.00   1.00    3.50    --   11.90 -77.00-120.00  100
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0039631000
_diffrn_orient_matrix_UB_12      -0.0027670000
_diffrn_orient_matrix_UB_13      -0.0334642000
_diffrn_orient_matrix_UB_21      -0.0249480500
_diffrn_orient_matrix_UB_22      -0.0041123500
_diffrn_orient_matrix_UB_23      -0.0164397000
_diffrn_orient_matrix_UB_31      -0.0013447500
_diffrn_orient_matrix_UB_32      0.0688256500
_diffrn_orient_matrix_UB_33      -0.0023478000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0285
_diffrn_reflns_av_unetI/netI     0.0368
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            13553
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         2.109
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.728
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.77196
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.459
_exptl_crystal_description       block
_exptl_crystal_F_000             2608
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.237
_refine_diff_density_min         -0.374
_refine_diff_density_rms         0.059
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     400
_refine_ls_number_reflns         5050
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0402
_refine_ls_R_factor_gt           0.0326
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0376P)²+3.4100P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0771
_refine_ls_wR_factor_ref         0.0817
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4373
_reflns_number_total             5050
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            suppl_j_ncrs-2022-0361_suppl.cif
_cod_data_source_block           f09
_cod_original_cell_volume        5730.9(4)
_cod_database_code               8107298
_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.
;
_reflns_odcompleteness_completeness 99.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Free rotating group:
 O5(H5A,H5B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C8(H8), C9(H9), C10(H10), C11(H11), C12(H12),
 C13(H13), C14(H14), C15(H15), C16(H16), C19(H19), C20(H20), C21(H21), C22(H22),
  C26(H26), C27(H27), C28(H28), C31(H31), C32(H32), C33(H33), C34(H34), C35(H35)
;
_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 1.281
_oxdiff_exptl_absorpt_empirical_full_min 0.720
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'
'-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 0.37812(2) 0.42744(2) 0.31050(2) 0.01678(9) Uani 1 1 d . . . . .
O1 O 0.36054(5) 0.49693(16) 0.49901(8) 0.0351(4) Uani 1 1 d . . . . .
O2 O 0.38738(5) 0.51119(14) 0.40550(7) 0.0251(3) Uani 1 1 d . . . . .
O3 O 0.36154(5) 0.59180(13) 0.25273(8) 0.0240(3) Uani 1 1 d . . . . .
O4 O 0.39089(5) 0.77336(13) 0.22049(8) 0.0282(3) Uani 1 1 d . . . . .
N1 N 0.30634(5) 0.40977(14) 0.32063(8) 0.0171(4) Uani 1 1 d . . . . .
N2 N 0.44915(5) 0.50927(15) 0.32391(8) 0.0179(4) Uani 1 1 d . . . . .
N3 N 0.38758(5) 0.23826(15) 0.35524(9) 0.0192(4) Uani 1 1 d . . . . .
N4 N 0.37223(5) 0.31111(16) 0.22302(8) 0.0195(4) Uani 1 1 d . . . . .
C1 C 0.26496(7) 0.36150(18) 0.27780(10) 0.0200(4) Uani 1 1 d . . . . .
C2 C 0.22850(7) 0.3218(2) 0.30462(12) 0.0269(5) Uani 1 1 d . . . . .
H2 H 0.200866 0.285318 0.274779 0.032 Uiso 1 1 calc R U . . .
C3 C 0.23317(7) 0.3362(2) 0.37491(12) 0.0317(5) Uani 1 1 d . . . . .
H3 H 0.208928 0.309696 0.393148 0.038 Uiso 1 1 calc R U . . .
C4 C 0.27436(7) 0.3906(2) 0.41802(12) 0.0292(5) Uani 1 1 d . . . . .
H4 H 0.278101 0.403825 0.465635 0.035 Uiso 1 1 calc R U . . .
C5 C 0.31003(7) 0.42513(18) 0.38916(10) 0.0201(4) Uani 1 1 d . . . . .
C6 C 0.35639(7) 0.4827(2) 0.43571(11) 0.0238(5) Uani 1 1 d . . . . .
C7 C 0.25687(7) 0.36060(19) 0.20070(11) 0.0217(4) Uani 1 1 d . . . . .
C8 C 0.23635(8) 0.2545(2) 0.15954(12) 0.0337(5) Uani 1 1 d . . . . .
H8 H 0.230389 0.178792 0.181035 0.040 Uiso 1 1 calc R U . . .
C9 C 0.22473(9) 0.2605(2) 0.08695(13) 0.0391(6) Uani 1 1 d . . . . .
H9 H 0.211395 0.188565 0.059926 0.047 Uiso 1 1 calc R U . . .
C10 C 0.23281(8) 0.3724(2) 0.05465(12) 0.0355(6) Uani 1 1 d . . . . .
H10 H 0.224872 0.376449 0.005796 0.043 Uiso 1 1 calc R U . . .
C11 C 0.25276(8) 0.4790(2) 0.09484(12) 0.0340(5) Uani 1 1 d . . . . .
H11 H 0.258002 0.555131 0.072986 0.041 Uiso 1 1 calc R U . . .
C12 C 0.26491(7) 0.4729(2) 0.16724(11) 0.0258(5) Uani 1 1 d . . . . .
H12 H 0.278644 0.544817 0.193978 0.031 Uiso 1 1 calc R U . . .
C13 C 0.37075(7) 0.3531(2) 0.15890(10) 0.0252(5) Uani 1 1 d . . . . .
H13 H 0.370348 0.442177 0.150840 0.030 Uiso 1 1 calc R U . . .
C14 C 0.36981(8) 0.2699(2) 0.10407(12) 0.0341(6) Uani 1 1 d . . . . .
H14 H 0.368987 0.302254 0.060035 0.041 Uiso 1 1 calc R U . . .
C15 C 0.37011(8) 0.1381(2) 0.11597(12) 0.0360(6) Uani 1 1 d . . . . .
H15 H 0.369466 0.080002 0.079854 0.043 Uiso 1 1 calc R U . . .
C16 C 0.37137(8) 0.0927(2) 0.18162(12) 0.0300(5) Uani 1 1 d . . . . .
H16 H 0.371559 0.003919 0.190436 0.036 Uiso 1 1 calc R U . . .
C17 C 0.37235(7) 0.18171(19) 0.23436(10) 0.0201(4) Uani 1 1 d . . . . .
C18 C 0.37564(6) 0.1422(2) 0.30681(10) 0.0204(4) Uani 1 1 d . . . . .
C19 C 0.36774(8) 0.0157(2) 0.32513(12) 0.0310(5) Uani 1 1 d . . . . .
H19 H 0.359627 -0.049051 0.290996 0.037 Uiso 1 1 calc R U . . .
C20 C 0.37205(8) -0.0125(2) 0.39419(13) 0.0381(6) Uani 1 1 d . . . . .
H20 H 0.366040 -0.096108 0.407257 0.046 Uiso 1 1 calc R U . . .
C21 C 0.38532(8) 0.0840(2) 0.44368(13) 0.0355(6) Uani 1 1 d . . . . .
H21 H 0.388757 0.066594 0.490839 0.043 Uiso 1 1 calc R U . . .
C22 C 0.39350(7) 0.2072(2) 0.42252(11) 0.0266(5) Uani 1 1 d . . . . .
H22 H 0.403594 0.271438 0.456605 0.032 Uiso 1 1 calc R U . . .
C24 C 0.39499(7) 0.67046(19) 0.25470(10) 0.0202(4) Uani 1 1 d . . . . .
C25 C 0.44351(6) 0.63412(19) 0.30278(10) 0.0194(4) Uani 1 1 d . . . . .
C26 C 0.47900(7) 0.7262(2) 0.32388(12) 0.0299(5) Uani 1 1 d . . . . .
H26 H 0.473912 0.811046 0.307144 0.036 Uiso 1 1 calc R U . . .
C27 C 0.52231(8) 0.6901(2) 0.37041(13) 0.0351(6) Uani 1 1 d . . . . .
H27 H 0.546590 0.750798 0.386568 0.042 Uiso 1 1 calc R U . . .
C28 C 0.52884(7) 0.5631(2) 0.39232(12) 0.0300(5) Uani 1 1 d . . . . .
H28 H 0.557696 0.536946 0.423668 0.036 Uiso 1 1 calc R U . . .
C29 C 0.49216(7) 0.4735(2) 0.36752(10) 0.0212(4) Uani 1 1 d . . . . .
C30 C 0.50000(7) 0.3348(2) 0.38690(11) 0.0238(5) Uani 1 1 d . . . . .
C31 C 0.52156(8) 0.2984(2) 0.45652(13) 0.0358(6) Uani 1 1 d . . . . .
H31 H 0.530867 0.361368 0.491477 0.043 Uiso 1 1 calc R U . . .
C32 C 0.52911(9) 0.1682(3) 0.47355(15) 0.0489(7) Uani 1 1 d . . . . .
H32 H 0.542910 0.143620 0.520184 0.059 Uiso 1 1 calc R U . . .
C33 C 0.51618(9) 0.0743(3) 0.42137(18) 0.0525(8) Uani 1 1 d . . . . .
H33 H 0.521383 -0.013085 0.433109 0.063 Uiso 1 1 calc R U . . .
C34 C 0.49568(8) 0.1099(2) 0.35224(15) 0.0429(6) Uani 1 1 d . . . . .
H34 H 0.487361 0.046892 0.317151 0.051 Uiso 1 1 calc R U . . .
C35 C 0.48754(7) 0.2399(2) 0.33535(13) 0.0294(5) Uani 1 1 d . . . . .
H35 H 0.473498 0.263874 0.288680 0.035 Uiso 1 1 calc R U . . .
O5 O 0.36041(7) 0.7513(2) 0.07137(10) 0.0522(5) Uani 1 1 d G . . . .
H5A H 0.367315 0.744953 0.115915 0.078 Uiso 1 1 d G U . . .
H5B H 0.360572 0.673382 0.057214 0.078 Uiso 1 1 d G U . . .
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
O2 Ni1 O3 96.75(6) . .
O2 Ni1 N1 79.35(6) . .
O2 Ni1 N2 82.11(6) . .
O2 Ni1 N3 91.99(6) . .
O2 Ni1 N4 169.80(6) . .
O3 Ni1 N1 92.62(6) . .
O3 Ni1 N2 78.92(6) . .
O3 Ni1 N3 169.88(6) . .
O3 Ni1 N4 93.44(6) . .
N1 Ni1 N2 158.56(6) . .
N3 Ni1 N1 83.96(6) . .
N3 Ni1 N2 107.45(6) . .
N4 Ni1 N1 100.74(6) . .
N4 Ni1 N2 99.42(6) . .
N4 Ni1 N3 77.91(6) . .
C6 O2 Ni1 115.42(12) . .
C24 O3 Ni1 117.65(12) . .
C1 N1 Ni1 133.07(13) . .
C5 N1 Ni1 107.10(12) . .
C5 N1 C1 117.92(16) . .
C25 N2 Ni1 107.72(11) . .
C25 N2 C29 117.65(16) . .
C29 N2 Ni1 130.32(13) . .
C18 N3 Ni1 113.43(13) . .
C22 N3 Ni1 126.95(14) . .
C22 N3 C18 117.88(18) . .
C13 N4 Ni1 125.80(14) . .
C13 N4 C17 118.44(17) . .
C17 N4 Ni1 115.67(13) . .
N1 C1 C2 121.02(19) . .
N1 C1 C7 119.49(16) . .
C2 C1 C7 119.31(17) . .
C1 C2 H2 119.9 . .
C3 C2 C1 120.20(19) . .
C3 C2 H2 119.9 . .
C2 C3 H3 120.6 . .
C2 C3 C4 118.85(19) . .
C4 C3 H3 120.6 . .
C3 C4 H4 120.7 . .
C3 C4 C5 118.7(2) . .
C5 C4 H4 120.7 . .
N1 C5 C4 123.22(19) . .
N1 C5 C6 116.83(17) . .
C4 C5 C6 119.94(19) . .
O1 C6 O2 126.06(19) . .
O1 C6 C5 117.76(18) . .
O2 C6 C5 116.18(17) . .
C8 C7 C1 121.56(19) . .
C12 C7 C1 119.55(18) . .
C12 C7 C8 118.5(2) . .
C7 C8 H8 119.7 . .
C9 C8 C7 120.6(2) . .
C9 C8 H8 119.7 . .
C8 C9 H9 119.9 . .
C10 C9 C8 120.1(2) . .
C10 C9 H9 119.9 . .
C9 C10 H10 120.1 . .
C9 C10 C11 119.9(2) . .
C11 C10 H10 120.1 . .
C10 C11 H11 119.9 . .
C12 C11 C10 120.2(2) . .
C12 C11 H11 119.9 . .
C7 C12 H12 119.7 . .
C11 C12 C7 120.7(2) . .
C11 C12 H12 119.7 . .
N4 C13 H13 118.6 . .
N4 C13 C14 122.8(2) . .
C14 C13 H13 118.6 . .
C13 C14 H14 120.7 . .
C15 C14 C13 118.5(2) . .
C15 C14 H14 120.7 . .
C14 C15 H15 120.2 . .
C14 C15 C16 119.6(2) . .
C16 C15 H15 120.2 . .
C15 C16 H16 120.6 . .
C15 C16 C17 118.8(2) . .
C17 C16 H16 120.6 . .
N4 C17 C16 121.78(19) . .
N4 C17 C18 115.58(17) . .
C16 C17 C18 122.59(19) . .
N3 C18 C17 115.04(17) . .
N3 C18 C19 121.77(19) . .
C19 C18 C17 123.19(19) . .
C18 C19 H19 120.4 . .
C20 C19 C18 119.2(2) . .
C20 C19 H19 120.4 . .
C19 C20 H20 120.4 . .
C21 C20 C19 119.2(2) . .
C21 C20 H20 120.4 . .
C20 C21 H21 120.5 . .
C20 C21 C22 119.0(2) . .
C22 C21 H21 120.5 . .
N3 C22 C21 122.9(2) . .
N3 C22 H22 118.6 . .
C21 C22 H22 118.6 . .
O3 C24 C25 116.09(17) . .
O4 C24 O3 125.40(18) . .
O4 C24 C25 118.51(18) . .
N2 C25 C24 116.10(16) . .
N2 C25 C26 123.31(18) . .
C26 C25 C24 120.59(18) . .
C25 C26 H26 120.6 . .
C25 C26 C27 118.7(2) . .
C27 C26 H26 120.6 . .
C26 C27 H27 120.6 . .
C28 C27 C26 118.8(2) . .
C28 C27 H27 120.6 . .
C27 C28 H28 120.1 . .
C27 C28 C29 119.8(2) . .
C29 C28 H28 120.1 . .
N2 C29 C28 121.60(18) . .
N2 C29 C30 118.22(17) . .
C28 C29 C30 120.16(18) . .
C31 C30 C29 120.6(2) . .
C35 C30 C29 120.11(19) . .
C35 C30 C31 119.2(2) . .
C30 C31 H31 120.1 . .
C32 C31 C30 119.8(2) . .
C32 C31 H31 120.1 . .
C31 C32 H32 119.9 . .
C33 C32 C31 120.2(2) . .
C33 C32 H32 119.9 . .
C32 C33 H33 119.9 . .
C34 C33 C32 120.3(2) . .
C34 C33 H33 119.9 . .
C33 C34 H34 120.2 . .
C33 C34 C35 119.5(3) . .
C35 C34 H34 120.2 . .
C30 C35 H35 119.5 . .
C34 C35 C30 120.9(2) . .
C34 C35 H35 119.5 . .
H5A O5 H5B 104.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 O2 2.0193(13) .
Ni1 O3 2.0206(13) .
Ni1 N1 2.1822(15) .
Ni1 N2 2.1896(15) .
Ni1 N3 2.1233(16) .
Ni1 N4 2.0755(16) .
O1 C6 1.236(2) .
O2 C6 1.264(2) .
O3 C24 1.264(2) .
O4 C24 1.244(2) .
N1 C1 1.354(2) .
N1 C5 1.343(2) .
N2 C25 1.346(3) .
N2 C29 1.353(2) .
N3 C18 1.351(3) .
N3 C22 1.336(3) .
N4 C13 1.334(2) .
N4 C17 1.350(2) .
C1 C2 1.391(3) .
C1 C7 1.480(3) .
C2 H2 0.9300 .
C2 C3 1.371(3) .
C3 H3 0.9300 .
C3 C4 1.376(3) .
C4 H4 0.9300 .
C4 C5 1.381(3) .
C5 C6 1.521(3) .
C7 C8 1.389(3) .
C7 C12 1.388(3) .
C8 H8 0.9300 .
C8 C9 1.382(3) .
C9 H9 0.9300 .
C9 C10 1.373(3) .
C10 H10 0.9300 .
C10 C11 1.380(3) .
C11 H11 0.9300 .
C11 C12 1.378(3) .
C12 H12 0.9300 .
C13 H13 0.9300 .
C13 C14 1.379(3) .
C14 H14 0.9300 .
C14 C15 1.376(3) .
C15 H15 0.9300 .
C15 C16 1.376(3) .
C16 H16 0.9300 .
C16 C17 1.386(3) .
C17 C18 1.472(3) .
C18 C19 1.389(3) .
C19 H19 0.9300 .
C19 C20 1.372(3) .
C20 H20 0.9300 .
C20 C21 1.370(3) .
C21 H21 0.9300 .
C21 C22 1.379(3) .
C22 H22 0.9300 .
C24 C25 1.508(3) .
C25 C26 1.378(3) .
C26 H26 0.9300 .
C26 C27 1.383(3) .
C27 H27 0.9300 .
C27 C28 1.373(3) .
C28 H28 0.9300 .
C28 C29 1.391(3) .
C29 C30 1.478(3) .
C30 C31 1.392(3) .
C30 C35 1.384(3) .
C31 H31 0.9300 .
C31 C32 1.383(3) .
C32 H32 0.9300 .
C32 C33 1.385(4) .
C33 H33 0.9300 .
C33 C34 1.376(4) .
C34 H34 0.9300 .
C34 C35 1.382(3) .
C35 H35 0.9300 .
O5 H5A 0.8502 .
O5 H5B 0.8495 .
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
Ni1 O2 C6 O1 162.10(17) . . . .
Ni1 O2 C6 C5 -17.6(2) . . . .
Ni1 O3 C24 O4 177.53(15) . . . .
Ni1 O3 C24 C25 -2.3(2) . . . .
Ni1 N1 C1 C2 158.21(15) . . . .
Ni1 N1 C1 C7 -26.7(3) . . . .
Ni1 N1 C5 C4 -164.35(16) . . . .
Ni1 N1 C5 C6 15.18(19) . . . .
Ni1 N2 C25 C24 -20.43(19) . . . .
Ni1 N2 C25 C26 158.44(17) . . . .
Ni1 N2 C29 C28 -150.85(16) . . . .
Ni1 N2 C29 C30 30.9(3) . . . .
Ni1 N3 C18 C17 17.31(19) . . . .
Ni1 N3 C18 C19 -163.44(15) . . . .
Ni1 N3 C22 C21 160.08(16) . . . .
Ni1 N4 C13 C14 175.82(16) . . . .
Ni1 N4 C17 C16 -176.29(15) . . . .
Ni1 N4 C17 C18 1.2(2) . . . .
O3 C24 C25 N2 16.8(2) . . . .
O3 C24 C25 C26 -162.13(19) . . . .
O4 C24 C25 N2 -163.10(17) . . . .
O4 C24 C25 C26 18.0(3) . . . .
N1 C1 C2 C3 2.8(3) . . . .
N1 C1 C7 C8 138.1(2) . . . .
N1 C1 C7 C12 -49.2(3) . . . .
N1 C5 C6 O1 -179.61(18) . . . .
N1 C5 C6 O2 0.1(3) . . . .
N2 C25 C26 C27 -1.6(3) . . . .
N2 C29 C30 C31 -134.6(2) . . . .
N2 C29 C30 C35 47.9(3) . . . .
N3 C18 C19 C20 0.2(3) . . . .
N4 C13 C14 C15 0.4(3) . . . .
N4 C17 C18 N3 -12.6(2) . . . .
N4 C17 C18 C19 168.16(18) . . . .
C1 N1 C5 C4 2.0(3) . . . .
C1 N1 C5 C6 -178.48(16) . . . .
C1 C2 C3 C4 0.1(3) . . . .
C1 C7 C8 C9 173.5(2) . . . .
C1 C7 C12 C11 -172.89(19) . . . .
C2 C1 C7 C8 -46.7(3) . . . .
C2 C1 C7 C12 126.0(2) . . . .
C2 C3 C4 C5 -1.9(3) . . . .
C3 C4 C5 N1 0.8(3) . . . .
C3 C4 C5 C6 -178.68(19) . . . .
C4 C5 C6 O1 -0.1(3) . . . .
C4 C5 C6 O2 179.64(19) . . . .
C5 N1 C1 C2 -3.8(3) . . . .
C5 N1 C1 C7 171.34(17) . . . .
C7 C1 C2 C3 -172.32(19) . . . .
C7 C8 C9 C10 -0.8(4) . . . .
C8 C7 C12 C11 0.1(3) . . . .
C8 C9 C10 C11 0.2(4) . . . .
C9 C10 C11 C12 0.5(4) . . . .
C10 C11 C12 C7 -0.7(3) . . . .
C12 C7 C8 C9 0.7(3) . . . .
C13 N4 C17 C16 0.5(3) . . . .
C13 N4 C17 C18 178.03(16) . . . .
C13 C14 C15 C16 0.0(3) . . . .
C14 C15 C16 C17 -0.1(3) . . . .
C15 C16 C17 N4 -0.2(3) . . . .
C15 C16 C17 C18 -177.5(2) . . . .
C16 C17 C18 N3 164.89(18) . . . .
C16 C17 C18 C19 -14.4(3) . . . .
C17 N4 C13 C14 -0.6(3) . . . .
C17 C18 C19 C20 179.36(19) . . . .
C18 N3 C22 C21 -3.8(3) . . . .
C18 C19 C20 C21 -1.8(3) . . . .
C19 C20 C21 C22 0.7(3) . . . .
C20 C21 C22 N3 2.2(3) . . . .
C22 N3 C18 C17 -176.67(16) . . . .
C22 N3 C18 C19 2.6(3) . . . .
C24 C25 C26 C27 177.2(2) . . . .
C25 N2 C29 C28 2.7(3) . . . .
C25 N2 C29 C30 -175.53(17) . . . .
C25 C26 C27 C28 1.8(3) . . . .
C26 C27 C28 C29 0.1(3) . . . .
C27 C28 C29 N2 -2.5(3) . . . .
C27 C28 C29 C30 175.7(2) . . . .
C28 C29 C30 C31 47.2(3) . . . .
C28 C29 C30 C35 -130.4(2) . . . .
C29 N2 C25 C24 -179.54(16) . . . .
C29 N2 C25 C26 -0.7(3) . . . .
C29 C30 C31 C32 -179.3(2) . . . .
C29 C30 C35 C34 178.40(19) . . . .
C30 C31 C32 C33 1.3(4) . . . .
C31 C30 C35 C34 0.8(3) . . . .
C31 C32 C33 C34 -0.1(4) . . . .
C32 C33 C34 C35 -0.8(4) . . . .
C33 C34 C35 C30 0.4(3) . . . .
C35 C30 C31 C32 -1.7(3) . . . .
