#------------------------------------------------------------------------------
#$Date: 2016-03-26 15:42:28 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180351 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/20/7202002.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_7202002
loop_
_publ_author_name
'Liu, Na'
'Wang, Yan-Qin'
'Gao, En-Qing'
'Chen, Zhen-Xia'
'Weng, Lin-Hong'
_publ_section_title
;
 Supramolecular architectures based on transition metal complexes with
 1-(3-pyridyl)-2-(4′-pyrimidyl)ethene
;
_journal_issue                   7
_journal_name_full               CrystEngComm
_journal_page_first              915
_journal_paper_doi               10.1039/b802044b
_journal_volume                  10
_journal_year                    2008
_chemical_formula_sum            'C22 H28 Cl2 N6 Ni O13'
_chemical_formula_weight         714.11
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                102.465(2)
_cell_angle_beta                 94.739(2)
_cell_angle_gamma                102.729(2)
_cell_formula_units_Z            2
_cell_length_a                   7.9455(6)
_cell_length_b                   13.9534(11)
_cell_length_c                   14.0967(11)
_cell_measurement_reflns_used    1167
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      19.803
_cell_measurement_theta_min      2.391
_cell_volume                     1474.5(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0785
_diffrn_reflns_av_sigmaI/netI    0.1098
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            15615
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.49
_exptl_absorpt_coefficient_mu    0.914
_exptl_absorpt_correction_T_max  0.9142
_exptl_absorpt_correction_T_min  0.8384
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.608
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             736
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.623
_refine_diff_density_min         -0.498
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     429
_refine_ls_number_reflns         5784
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.1176
_refine_ls_R_factor_gt           0.0608
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0622P)²+3.3520P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1545
_refine_ls_wR_factor_ref         0.1799
_reflns_number_gt                3358
_reflns_number_total             5784
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b802044b.txt
_cod_data_source_block           4
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7202002
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.21578(11) 0.73993(6) 0.27400(6) 0.0317(3) Uani 1 1 d . . .
C1 C 0.2364(9) 0.5779(5) 0.3822(5) 0.0381(16) Uani 1 1 d . . .
H1A H 0.2471 0.5428 0.3198 0.046 Uiso 1 1 calc R . .
C2 C 0.1992(9) 0.7201(5) 0.4826(5) 0.0384(16) Uani 1 1 d . . .
H2A H 0.1858 0.7859 0.4926 0.046 Uiso 1 1 calc R . .
C3 C 0.2024(10) 0.6771(5) 0.5610(5) 0.0468(19) Uani 1 1 d . . .
H3A H 0.1895 0.7132 0.6225 0.056 Uiso 1 1 calc R . .
C4 C 0.2247(10) 0.5810(5) 0.5489(5) 0.0458(19) Uani 1 1 d . . .
H4A H 0.2267 0.5510 0.6017 0.055 Uiso 1 1 calc R . .
C5 C 0.2443(8) 0.5290(5) 0.4562(5) 0.0363(16) Uani 1 1 d . . .
C6 C 0.2688(9) 0.4255(5) 0.4360(5) 0.0393(17) Uani 1 1 d . . .
H6A H 0.3039 0.4014 0.3759 0.047 Uiso 1 1 calc R . .
C7 C 0.2458(9) 0.3640(5) 0.4945(5) 0.0431(18) Uani 1 1 d . . .
H7A H 0.2156 0.3884 0.5559 0.052 Uiso 1 1 calc R . .
C8 C 0.2639(9) 0.2594(5) 0.4707(5) 0.0366(16) Uani 1 1 d . . .
C9 C 0.3459(9) 0.2211(5) 0.3926(5) 0.0398(17) Uani 1 1 d . . .
H9A H 0.3959 0.2616 0.3528 0.048 Uiso 1 1 calc R . .
C10 C 0.3495(9) 0.1218(6) 0.3771(6) 0.050(2) Uani 1 1 d . . .
H11A H 0.4044 0.0952 0.3255 0.060 Uiso 1 1 calc R . .
C11 C 0.2046(9) 0.1038(5) 0.5036(5) 0.0438(18) Uani 1 1 d . . .
H10A H 0.1548 0.0624 0.5426 0.053 Uiso 1 1 calc R . .
C12 C 0.1990(8) 0.9043(5) 0.1666(5) 0.0349(16) Uani 1 1 d . . .
H12A H 0.1593 0.9325 0.2238 0.042 Uiso 1 1 calc R . .
C13 C 0.2832(9) 0.7706(5) 0.0730(5) 0.0406(17) Uani 1 1 d . . .
H13A H 0.3029 0.7062 0.0642 0.049 Uiso 1 1 calc R . .
C14 C 0.3101(9) 0.8203(5) -0.0005(5) 0.0454(18) Uani 1 1 d . . .
H14A H 0.3469 0.7897 -0.0578 0.054 Uiso 1 1 calc R . .
C15 C 0.2820(9) 0.9166(5) 0.0112(5) 0.0409(17) Uani 1 1 d . . .
H15A H 0.3023 0.9518 -0.0373 0.049 Uiso 1 1 calc R . .
C16 C 0.2230(9) 0.9598(5) 0.0966(5) 0.0373(16) Uani 1 1 d . . .
C17 C 0.1853(9) 1.0596(5) 0.1158(5) 0.0396(17) Uani 1 1 d . . .
H17A H 0.1393 1.0787 0.1734 0.047 Uiso 1 1 calc R . .
C18 C 0.2088(9) 1.1253(5) 0.0612(5) 0.0416(17) Uani 1 1 d . . .
H18A H 0.2562 1.1075 0.0037 0.050 Uiso 1 1 calc R . .
C19 C 0.1669(9) 1.2247(5) 0.0827(5) 0.0374(16) Uani 1 1 d . . .
C20 C 0.0863(10) 1.2582(5) 0.1613(5) 0.0469(19) Uani 1 1 d . . .
H20A H 0.0543 1.2181 0.2048 0.056 Uiso 1 1 calc R . .
C21 C 0.0546(10) 1.3522(5) 0.1736(6) 0.051(2) Uani 1 1 d . . .
H21A H -0.0034 1.3744 0.2255 0.062 Uiso 1 1 calc R . .
C22 C 0.1769(10) 1.3745(5) 0.0408(6) 0.050(2) Uani 1 1 d . . .
H22A H 0.2103 1.4154 -0.0018 0.060 Uiso 1 1 calc R . .
N1 N 0.2147(7) 0.6713(4) 0.3916(4) 0.0354(13) Uani 1 1 d . . .
N2 N 0.2796(8) 0.0609(4) 0.4311(5) 0.0469(16) Uani 1 1 d . . .
N3 N 0.1923(7) 0.1995(4) 0.5271(4) 0.0399(14) Uani 1 1 d . . .
N4 N 0.2297(7) 0.8108(4) 0.1567(4) 0.0376(14) Uani 1 1 d . . .
N5 N 0.1024(8) 1.4134(4) 0.1154(5) 0.0513(17) Uani 1 1 d . . .
N6 N 0.2091(8) 1.2836(4) 0.0203(4) 0.0459(16) Uani 1 1 d . . .
O1 O 0.4438(7) 0.6962(4) 0.2463(5) 0.0598(16) Uani 1 1 d D . .
H1WA H 0.537(7) 0.731(5) 0.232(6) 0.090 Uiso 1 1 d D . .
H1WB H 0.443(11) 0.638(3) 0.221(6) 0.090 Uiso 1 1 d D . .
O2 O -0.0095(6) 0.7824(4) 0.3060(4) 0.0419(12) Uani 1 1 d D . .
H2WA H -0.089(7) 0.776(6) 0.259(4) 0.063 Uiso 1 1 d D . .
H2WB H -0.050(9) 0.786(6) 0.358(3) 0.063 Uiso 1 1 d D . .
O3 O 0.3612(7) 0.8736(3) 0.3706(4) 0.0469(13) Uani 1 1 d D . .
H3WA H 0.327(9) 0.924(4) 0.392(6) 0.070 Uiso 1 1 d D . .
H3WB H 0.460(6) 0.878(6) 0.356(6) 0.070 Uiso 1 1 d D . .
O4 O 0.0625(7) 0.6100(3) 0.1777(4) 0.0434(12) Uani 1 1 d D . .
H4WA H 0.098(9) 0.559(4) 0.150(5) 0.065 Uiso 1 1 d D . .
H4WB H -0.035(6) 0.588(5) 0.194(6) 0.065 Uiso 1 1 d D . .
O5 O 0.7216(7) 0.7796(4) 0.1689(4) 0.0483(13) Uani 1 1 d D . .
H5WA H 0.719(11) 0.841(3) 0.174(5) 0.072 Uiso 1 1 d D . .
H5WB H 0.751(11) 0.758(5) 0.114(3) 0.072 Uiso 1 1 d D . .
Cl1 Cl 0.7585(3) 1.04862(14) 0.26910(14) 0.0497(5) Uani 1 1 d . . .
O6 O 0.9112(12) 1.1006(8) 0.3249(7) 0.160(4) Uani 1 1 d . . .
O7 O 0.6611(11) 0.9954(7) 0.3218(7) 0.1333(19) Uani 1 1 d . . .
O8 O 0.8068(12) 0.9887(5) 0.1861(6) 0.123(2) Uani 1 1 d . . .
O9 O 0.6808(10) 1.1196(5) 0.2372(5) 0.098(2) Uani 1 1 d . . .
Cl2 Cl 0.6180(3) 0.45878(15) 0.19563(16) 0.0528(5) Uani 1 1 d . . .
O10 O 0.7729(9) 0.5193(5) 0.2532(4) 0.095(2) Uani 1 1 d . . .
O11 O 0.6278(11) 0.4529(6) 0.0992(6) 0.133(2) Uani 1 1 d . . .
O12 O 0.5858(13) 0.3607(5) 0.2105(7) 0.140(3) Uani 1 1 d . . .
O13 O 0.4812(11) 0.4909(7) 0.2295(7) 0.140(3) 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 0.0000 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'
O O 0.0106 0.0060 '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'
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 O4 88.2(2) . . ?
O2 Ni1 O1 178.1(2) . . ?
O4 Ni1 O1 92.4(2) . . ?
O2 Ni1 N1 90.7(2) . . ?
O4 Ni1 N1 93.1(2) . . ?
O1 Ni1 N1 87.5(2) . . ?
O2 Ni1 O3 89.5(2) . . ?
O4 Ni1 O3 177.5(2) . . ?
O1 Ni1 O3 90.0(2) . . ?
N1 Ni1 O3 87.8(2) . . ?
O2 Ni1 N4 91.5(2) . . ?
O4 Ni1 N4 88.5(2) . . ?
O1 Ni1 N4 90.3(2) . . ?
N1 Ni1 N4 177.3(2) . . ?
O3 Ni1 N4 90.7(2) . . ?
N1 C1 C5 125.7(6) . . ?
N1 C1 H1A 117.1 . . ?
C5 C1 H1A 117.1 . . ?
N1 C2 C3 122.9(6) . . ?
N1 C2 H2A 118.6 . . ?
C3 C2 H2A 118.6 . . ?
C2 C3 C4 119.9(7) . . ?
C2 C3 H3A 120.0 . . ?
C4 C3 H3A 120.0 . . ?
C3 C4 C5 118.7(7) . . ?
C3 C4 H4A 120.6 . . ?
C5 C4 H4A 120.6 . . ?
C1 C5 C4 116.9(6) . . ?
C1 C5 C6 120.4(6) . . ?
C4 C5 C6 122.7(6) . . ?
C7 C6 C5 126.2(7) . . ?
C7 C6 H6A 116.9 . . ?
C5 C6 H6A 116.9 . . ?
C6 C7 C8 125.0(7) . . ?
C6 C7 H7A 117.5 . . ?
C8 C7 H7A 117.5 . . ?
N3 C8 C9 120.5(6) . . ?
N3 C8 C7 116.5(6) . . ?
C9 C8 C7 123.0(6) . . ?
C10 C9 C8 117.0(7) . . ?
C10 C9 H9A 121.5 . . ?
C8 C9 H9A 121.5 . . ?
N2 C10 C9 123.9(7) . . ?
N2 C10 H11A 118.0 . . ?
C9 C10 H11A 118.0 . . ?
N2 C11 N3 127.4(6) . . ?
N2 C11 H10A 116.3 . . ?
N3 C11 H10A 116.3 . . ?
N4 C12 C16 123.8(6) . . ?
N4 C12 H12A 118.1 . . ?
C16 C12 H12A 118.1 . . ?
N4 C13 C14 122.8(6) . . ?
N4 C13 H13A 118.6 . . ?
C14 C13 H13A 118.6 . . ?
C13 C14 C15 119.5(7) . . ?
C13 C14 H14A 120.3 . . ?
C15 C14 H14A 120.3 . . ?
C14 C15 C16 119.2(6) . . ?
C14 C15 H15A 120.4 . . ?
C16 C15 H15A 120.4 . . ?
C12 C16 C15 117.5(6) . . ?
C12 C16 C17 118.7(6) . . ?
C15 C16 C17 123.8(6) . . ?
C18 C17 C16 127.7(7) . . ?
C18 C17 H17A 116.2 . . ?
C16 C17 H17A 116.2 . . ?
C17 C18 C19 125.9(7) . . ?
C17 C18 H18A 117.1 . . ?
C19 C18 H18A 117.1 . . ?
N6 C19 C20 119.6(6) . . ?
N6 C19 C18 117.0(6) . . ?
C20 C19 C18 123.4(6) . . ?
C21 C20 C19 118.0(7) . . ?
C21 C20 H20A 121.0 . . ?
C19 C20 H20A 121.0 . . ?
N5 C21 C20 123.3(7) . . ?
N5 C21 H21A 118.3 . . ?
C20 C21 H21A 118.3 . . ?
N5 C22 N6 127.0(7) . . ?
N5 C22 H22A 116.5 . . ?
N6 C22 H22A 116.5 . . ?
C1 N1 C2 115.8(6) . . ?
C1 N1 Ni1 122.1(5) . . ?
C2 N1 Ni1 122.1(4) . . ?
C10 N2 C11 114.9(6) . . ?
C11 N3 C8 116.3(6) . . ?
C13 N4 C12 117.2(6) . . ?
C13 N4 Ni1 121.9(4) . . ?
C12 N4 Ni1 120.7(5) . . ?
C22 N5 C21 114.6(6) . . ?
C22 N6 C19 117.4(6) . . ?
Ni1 O1 H1WA 128(6) . . ?
Ni1 O1 H1WB 122(6) . . ?
H1WA O1 H1WB 104(6) . . ?
Ni1 O2 H2WA 119(5) . . ?
Ni1 O2 H2WB 127(5) . . ?
H2WA O2 H2WB 110(6) . . ?
Ni1 O3 H3WA 127(6) . . ?
Ni1 O3 H3WB 104(6) . . ?
H3WA O3 H3WB 121(7) . . ?
Ni1 O4 H4WA 126(5) . . ?
Ni1 O4 H4WB 115(5) . . ?
H4WA O4 H4WB 107(5) . . ?
H5WA O5 H5WB 108(6) . . ?
O7 Cl1 O6 108.9(6) . . ?
O7 Cl1 O9 113.4(5) . . ?
O6 Cl1 O9 107.2(6) . . ?
O7 Cl1 O8 114.3(5) . . ?
O6 Cl1 O8 104.5(6) . . ?
O9 Cl1 O8 107.9(5) . . ?
O13 Cl2 O11 115.4(6) . . ?
O13 Cl2 O12 101.8(6) . . ?
O11 Cl2 O12 108.5(5) . . ?
O13 Cl2 O10 109.5(5) . . ?
O11 Cl2 O10 110.8(4) . . ?
O12 Cl2 O10 110.4(5) . . ?
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 2.060(5) . ?
Ni1 O4 2.075(5) . ?
Ni1 O1 2.076(5) . ?
Ni1 N1 2.086(5) . ?
Ni1 O3 2.088(5) . ?
Ni1 N4 2.100(5) . ?
C1 N1 1.332(8) . ?
C1 C5 1.369(9) . ?
C1 H1A 0.9300 . ?
C2 N1 1.345(8) . ?
C2 C3 1.367(9) . ?
C2 H2A 0.9300 . ?
C3 C4 1.367(9) . ?
C3 H3A 0.9300 . ?
C4 C5 1.390(9) . ?
C4 H4A 0.9300 . ?
C5 C6 1.470(8) . ?
C6 C7 1.308(9) . ?
C6 H6A 0.9300 . ?
C7 C8 1.467(9) . ?
C7 H7A 0.9300 . ?
C8 N3 1.343(8) . ?
C8 C9 1.393(9) . ?
C9 C10 1.364(9) . ?
C9 H9A 0.9300 . ?
C10 N2 1.322(9) . ?
C10 H11A 0.9300 . ?
C11 N2 1.323(9) . ?
C11 N3 1.332(8) . ?
C11 H10A 0.9300 . ?
C12 N4 1.359(8) . ?
C12 C16 1.380(9) . ?
C12 H12A 0.9300 . ?
C13 N4 1.339(8) . ?
C13 C14 1.372(9) . ?
C13 H13A 0.9300 . ?
C14 C15 1.387(9) . ?
C14 H14A 0.9300 . ?
C15 C16 1.391(9) . ?
C15 H15A 0.9300 . ?
C16 C17 1.462(9) . ?
C17 C18 1.312(9) . ?
C17 H17A 0.9300 . ?
C18 C19 1.471(9) . ?
C18 H18A 0.9300 . ?
C19 N6 1.342(8) . ?
C19 C20 1.371(9) . ?
C20 C21 1.367(9) . ?
C20 H20A 0.9300 . ?
C21 N5 1.326(9) . ?
C21 H21A 0.9300 . ?
C22 N5 1.321(9) . ?
C22 N6 1.325(8) . ?
C22 H22A 0.9300 . ?
O1 H1WA 0.86(3) . ?
O1 H1WB 0.82(3) . ?
O2 H2WA 0.85(3) . ?
O2 H2WB 0.83(3) . ?
O3 H3WA 0.81(3) . ?
O3 H3WB 0.82(3) . ?
O4 H4WA 0.85(3) . ?
O4 H4WB 0.84(3) . ?
O5 H5WA 0.85(3) . ?
O5 H5WB 0.83(3) . ?
Cl1 O7 1.335(7) . ?
Cl1 O6 1.351(8) . ?
Cl1 O9 1.406(6) . ?
Cl1 O8 1.418(7) . ?
Cl2 O13 1.349(7) . ?
Cl2 O11 1.353(8) . ?
Cl2 O12 1.400(7) . ?
Cl2 O10 1.402(6) . ?
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
O1 H1WA O5 0.86(3) 1.86(4) 2.689(7) 164(8) .
O1 H1WB O13 0.82(3) 2.16(5) 2.906(10) 152(9) .
O2 H2WA O5 0.85(3) 1.91(3) 2.748(7) 170(7) 1_455
O2 H2WB N3 0.83(3) 2.05(3) 2.860(7) 169(7) 2_566
O3 H3WA N2 0.81(3) 2.00(3) 2.803(7) 169(7) 1_565
O3 H3WB O7 0.82(3) 2.19(6) 2.834(9) 135(7) .
O4 H4WA N5 0.85(3) 2.00(4) 2.791(7) 155(7) 1_545
O4 H4WB O10 0.84(3) 1.96(4) 2.781(8) 165(8) 1_455
O5 H5WA O8 0.85(3) 1.99(4) 2.798(9) 159(8) .
O5 H5WB N6 0.83(3) 1.94(3) 2.763(7) 171(8) 2_675
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
N1 C2 C3 C4 1.0(11) . . . . ?
C2 C3 C4 C5 0.2(11) . . . . ?
N1 C1 C5 C4 1.2(11) . . . . ?
N1 C1 C5 C6 180.0(6) . . . . ?
C3 C4 C5 C1 -1.2(10) . . . . ?
C3 C4 C5 C6 -179.9(7) . . . . ?
C1 C5 C6 C7 -166.1(7) . . . . ?
C4 C5 C6 C7 12.5(12) . . . . ?
C5 C6 C7 C8 177.2(7) . . . . ?
C6 C7 C8 N3 -163.0(7) . . . . ?
C6 C7 C8 C9 15.2(12) . . . . ?
N3 C8 C9 C10 -0.1(10) . . . . ?
C7 C8 C9 C10 -178.3(7) . . . . ?
C8 C9 C10 N2 0.4(11) . . . . ?
N4 C13 C14 C15 0.2(11) . . . . ?
C13 C14 C15 C16 -1.5(11) . . . . ?
N4 C12 C16 C15 0.1(10) . . . . ?
N4 C12 C16 C17 180.0(6) . . . . ?
C14 C15 C16 C12 1.3(10) . . . . ?
C14 C15 C16 C17 -178.6(7) . . . . ?
C12 C16 C17 C18 176.0(7) . . . . ?
C15 C16 C17 C18 -4.1(12) . . . . ?
C16 C17 C18 C19 179.2(7) . . . . ?
C17 C18 C19 N6 176.6(7) . . . . ?
C17 C18 C19 C20 -4.3(12) . . . . ?
N6 C19 C20 C21 -1.1(11) . . . . ?
C18 C19 C20 C21 179.9(7) . . . . ?
C19 C20 C21 N5 -2.1(12) . . . . ?
C5 C1 N1 C2 -0.1(10) . . . . ?
C5 C1 N1 Ni1 177.2(5) . . . . ?
C3 C2 N1 C1 -1.0(10) . . . . ?
C3 C2 N1 Ni1 -178.4(5) . . . . ?
O2 Ni1 N1 C1 131.5(5) . . . . ?
O4 Ni1 N1 C1 43.3(5) . . . . ?
O1 Ni1 N1 C1 -49.0(5) . . . . ?
O3 Ni1 N1 C1 -139.0(5) . . . . ?
N4 Ni1 N1 C1 -82(5) . . . . ?
O2 Ni1 N1 C2 -51.3(5) . . . . ?
O4 Ni1 N1 C2 -139.5(5) . . . . ?
O1 Ni1 N1 C2 128.2(5) . . . . ?
O3 Ni1 N1 C2 38.2(5) . . . . ?
N4 Ni1 N1 C2 95(5) . . . . ?
C9 C10 N2 C11 -0.4(11) . . . . ?
N3 C11 N2 C10 0.1(12) . . . . ?
N2 C11 N3 C8 0.1(11) . . . . ?
C9 C8 N3 C11 -0.1(10) . . . . ?
C7 C8 N3 C11 178.1(6) . . . . ?
C14 C13 N4 C12 1.2(10) . . . . ?
C14 C13 N4 Ni1 -173.2(5) . . . . ?
C16 C12 N4 C13 -1.4(10) . . . . ?
C16 C12 N4 Ni1 173.1(5) . . . . ?
O2 Ni1 N4 C13 -142.1(5) . . . . ?
O4 Ni1 N4 C13 -54.0(5) . . . . ?
O1 Ni1 N4 C13 38.4(5) . . . . ?
N1 Ni1 N4 C13 71(5) . . . . ?
O3 Ni1 N4 C13 128.4(5) . . . . ?
O2 Ni1 N4 C12 43.6(5) . . . . ?
O4 Ni1 N4 C12 131.8(5) . . . . ?
O1 Ni1 N4 C12 -135.8(5) . . . . ?
N1 Ni1 N4 C12 -103(5) . . . . ?
O3 Ni1 N4 C12 -45.9(5) . . . . ?
N6 C22 N5 C21 -0.9(12) . . . . ?
C20 C21 N5 C22 3.0(12) . . . . ?
N5 C22 N6 C19 -2.1(12) . . . . ?
C20 C19 N6 C22 3.0(11) . . . . ?
C18 C19 N6 C22 -177.9(7) . . . . ?
