#------------------------------------------------------------------------------
#$Date: 2016-02-20 18:35:30 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176787 $
#$URL: svn://www.crystallography.net/cod/cif/2/21/16/2211633.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2211633
loop_
_publ_author_name
'Wang, Huan-Yu'
'Gao, Shan'
'Huo, Li-Hua'
'Zhao, Jing-Gui'
_publ_section_title
;Poly[[[aqua(1,10-phenanthroline-κ²N,N')nickel(II)]-μ₃-4,4'-(ethene-1,2-diyl)dibenzoato-μ₂-4,4'-(ethene-1,2-diyl)dibenzoato]
 monohydrate]
;
_journal_coeditor_code           SJ2171
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m3395
_journal_page_last               m3397
_journal_paper_doi               10.1107/S1600536806048707
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Ni (C16 H10 O4) (C12 H8 N2) (H2 O)], H2 O'
_chemical_formula_moiety         'C28 H20 N2 Ni O5, H2 O'
_chemical_formula_sum            'C28 H22 N2 Ni O6'
_chemical_formula_weight         541.19
_chemical_name_systematic
;
Poly[[[aqua(1,10-phenanthroline-κ²N,N')nickel(II)]-μ₃-
4,4'-(ethene-1,2-diyl)dibenzoato-μ₂-4,4'-(ethene-1,2-diyl)dibenzoato]
monohydrate]
;
_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
_cell_angle_alpha                104.101(19)
_cell_angle_beta                 103.065(16)
_cell_angle_gamma                107.632(16)
_cell_formula_units_Z            2
_cell_length_a                   10.055(4)
_cell_length_b                   11.476(5)
_cell_length_c                   11.793(5)
_cell_measurement_reflns_used    10323
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      3.06
_cell_volume                     1189.8(9)
_computing_cell_refinement       RAPID-AUTO
_computing_data_collection       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_reduction        RAPID-AUTO
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 10
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0201
_diffrn_reflns_av_sigmaI/netI    0.0253
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            11792
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.06
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.864
_exptl_absorpt_correction_T_max  0.8813
_exptl_absorpt_correction_T_min  0.7461
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.511
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             560
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.105
_refine_diff_density_min         -0.654
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     346
_refine_ls_number_reflns         5413
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0504
_refine_ls_R_factor_gt           0.0418
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.078P)²+0.3494P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1191
_refine_ls_wR_factor_ref         0.1243
_reflns_number_gt                4576
_reflns_number_total             5413
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            sj2171.cif
_cod_data_source_block           I
_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.

'_geom_bond_publ_flag' value 'YES' changed to 'yes' according
to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (6 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

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.

'_geom_bond_publ_flag' value 'YES' changed to 'yes'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (6
times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2211633
_cod_database_fobs_code          2211633
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
Ni Ni1 0.69933(3) 0.65303(3) 0.68740(3) 0.02947(11) Uani d . 1
O O1 0.47449(17) 0.57825(16) 0.67232(15) 0.0349(3) Uani d . 1
O O2 0.64850(17) 0.63558(16) 0.84814(15) 0.0362(4) Uani d . 1
O O3 0.74054(19) 0.48907(16) 0.63733(18) 0.0428(4) Uani d . 1
O O4 0.5467(2) 0.31757(19) 0.6185(2) 0.0496(5) Uani d . 1
O O1W 0.68511(18) 0.65233(17) 0.51106(16) 0.0366(4) Uani d D 1
H H1W1 0.621(2) 0.682(2) 0.483(2) 0.044 Uiso d D 1
H H1W2 0.655(3) 0.5722(11) 0.472(2) 0.044 Uiso d D 1
O O2W 0.3649(5) 0.1809(6) 0.7382(4) 0.1503(18) Uani d D 1
H H2W1 0.393(7) 0.221(6) 0.688(5) 0.180 Uiso d D 1
H H2W2 0.278(4) 0.121(5) 0.696(5) 0.180 Uiso d D 1
N N1 0.9232(2) 0.7644(2) 0.76179(19) 0.0384(4) Uani d . 1
N N2 0.6955(3) 0.8399(2) 0.7375(2) 0.0407(5) Uani d . 1
C C1 0.5140(2) 0.5939(2) 0.7870(2) 0.0307(4) Uani d . 1
C C2 0.3997(2) 0.5677(2) 0.8493(2) 0.0328(5) Uani d . 1
C C3 0.2518(3) 0.4983(3) 0.7791(2) 0.0454(6) Uani d . 1
H H3 0.2245 0.4658 0.6934 0.054 Uiso calc R 1
C C4 0.1456(3) 0.4774(3) 0.8360(2) 0.0458(6) Uani d . 1
H H4 0.0473 0.4291 0.7885 0.055 Uiso calc R 1
C C5 0.1836(3) 0.5278(2) 0.9636(2) 0.0346(5) Uani d . 1
C C6 0.3315(3) 0.5928(2) 1.0339(2) 0.0365(5) Uani d . 1
H H6 0.3590 0.6233 1.1197 0.044 Uiso calc R 1
C C7 0.4389(2) 0.6126(2) 0.9763(2) 0.0358(5) Uani d . 1
H H7 0.5379 0.6565 1.0239 0.043 Uiso calc R 1
C C8 0.0714(3) 0.5141(2) 1.0267(2) 0.0376(5) Uani d . 1
H H8 0.1030 0.5261 1.1107 0.045 Uiso calc R 1
C C9 0.6708(2) 0.3690(2) 0.6106(2) 0.0335(5) Uani d . 1
C C10 0.7499(3) 0.2824(2) 0.5695(2) 0.0353(5) Uani d . 1
C C11 0.8781(3) 0.3291(3) 0.5413(2) 0.0441(6) Uani d . 1
H H11 0.9128 0.4144 0.5424 0.053 Uiso calc R 1
C C12 0.9553(3) 0.2516(3) 0.5118(3) 0.0519(7) Uani d . 1
H H12 1.0395 0.2844 0.4910 0.062 Uiso calc R 1
C C13 0.9087(3) 0.1262(3) 0.5128(3) 0.0544(7) Uani d . 1
C C14 0.7770(4) 0.0773(3) 0.5358(3) 0.0608(8) Uani d . 1
H H14 0.7416 -0.0084 0.5335 0.073 Uiso calc R 1
C C15 0.6971(3) 0.1541(3) 0.5622(3) 0.0501(7) Uani d . 1
H H15 0.6077 0.1190 0.5750 0.060 Uiso calc R 1
C C16 1.0059(4) 0.0548(3) 0.4916(3) 0.0601(8) Uani d . 1
H H16 1.0824 0.0919 0.4637 0.072 Uiso calc R 1
C C17 0.9540(3) 0.8927(3) 0.8062(2) 0.0447(6) Uani d . 1
C C18 1.0342(3) 0.7238(3) 0.7724(3) 0.0535(7) Uani d . 1
H H18 1.0130 0.6351 0.7426 0.064 Uiso calc R 1
C C19 1.1824(3) 0.8091(4) 0.8267(4) 0.0760(11) Uani d . 1
H H19 1.2578 0.7776 0.8317 0.091 Uiso calc R 1
C C20 1.2139(4) 0.9389(4) 0.8720(3) 0.0793(12) Uani d . 1
H H20 1.3116 0.9967 0.9086 0.095 Uiso calc R 1
C C21 1.0993(4) 0.9858(3) 0.8636(3) 0.0654(10) Uani d . 1
C C22 1.1217(5) 1.1182(4) 0.9115(4) 0.0861(14) Uani d . 1
H H22 1.2175 1.1797 0.9490 0.103 Uiso calc R 1
C C23 1.0104(6) 1.1566(3) 0.9044(4) 0.0898(16) Uani d . 1
H H23 1.0299 1.2445 0.9384 0.108 Uiso calc R 1
C C24 0.8570(5) 1.0657(3) 0.8450(3) 0.0668(10) Uani d . 1
C C25 0.7324(6) 1.0974(3) 0.8340(4) 0.0837(14) Uani d . 1
H H25 0.7435 1.1835 0.8668 0.100 Uiso calc R 1
C C26 0.5935(5) 1.0028(4) 0.7751(4) 0.0754(12) Uani d . 1
H H26 0.5104 1.0240 0.7675 0.091 Uiso calc R 1
C C27 0.5795(4) 0.8745(3) 0.7270(3) 0.0550(7) Uani d . 1
H H27 0.4856 0.8106 0.6859 0.066 Uiso calc R 1
C C28 0.8320(3) 0.9330(2) 0.7954(2) 0.0457(6) Uani d . 1
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'
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_site_symmetry_1
_geom_angle
_geom_angle_publ_flag
O3 Ni1 O1W . 85.52(8) yes
O3 Ni1 N1 . 90.86(9) yes
O1W Ni1 N1 . 94.87(8) yes
O3 Ni1 N2 . 169.40(8) yes
O1W Ni1 N2 . 90.81(8) yes
N1 Ni1 N2 . 79.53(9) yes
O3 Ni1 O1 . 102.00(7) yes
O1W Ni1 O1 . 101.29(7) yes
N1 Ni1 O1 . 160.00(8) yes
N2 Ni1 O1 . 88.47(8) yes
O3 Ni1 O2 . 98.42(7) yes
O1W Ni1 O2 . 163.75(7) yes
N1 Ni1 O2 . 100.81(8) yes
N2 Ni1 O2 . 87.86(8) yes
O1 Ni1 O2 . 62.49(6) yes
O3 Ni1 C1 . 102.70(7) no
O1W Ni1 C1 . 132.70(7) no
N1 Ni1 C1 . 130.84(8) no
N2 Ni1 C1 . 87.10(8) no
O1 Ni1 C1 . 31.45(7) no
O2 Ni1 C1 . 31.05(7) no
C1 O1 Ni1 . 88.54(13) no
C1 O2 Ni1 . 88.84(14) no
C9 O3 Ni1 . 136.53(15) no
Ni1 O1W H1W1 . 111.5(19) no
Ni1 O1W H1W2 . 101.7(19) no
H1W1 O1W H1W2 . 109.0(15) no
H2W1 O2W H2W2 . 107(6) no
C18 N1 C17 . 118.6(2) no
C18 N1 Ni1 . 127.95(19) no
C17 N1 Ni1 . 113.45(18) no
C27 N2 C28 . 118.7(3) no
C27 N2 Ni1 . 128.8(2) no
C28 N2 Ni1 . 112.30(18) no
O2 C1 O1 . 120.07(19) no
O2 C1 C2 . 120.4(2) no
O1 C1 C2 . 119.5(2) no
O2 C1 Ni1 . 60.11(11) no
O1 C1 Ni1 . 60.01(11) no
C2 C1 Ni1 . 175.60(16) no
C7 C2 C3 . 119.3(2) no
C7 C2 C1 . 120.7(2) no
C3 C2 C1 . 120.1(2) no
C4 C3 C2 . 120.3(2) no
C4 C3 H3 . 119.9 no
C2 C3 H3 . 119.9 no
C3 C4 C5 . 120.7(2) no
C3 C4 H4 . 119.6 no
C5 C4 H4 . 119.6 no
C6 C5 C4 . 118.9(2) no
C6 C5 C8 . 119.1(2) no
C4 C5 C8 . 122.0(2) no
C5 C6 C7 . 120.2(2) no
C5 C6 H6 . 119.9 no
C7 C6 H6 . 119.9 no
C2 C7 C6 . 120.5(2) no
C2 C7 H7 . 119.8 no
C6 C7 H7 . 119.8 no
C8 C8 C5 2_567 125.3(3) no
C8 C8 H8 2_567 117.3 no
C5 C8 H8 . 117.3 no
O4 C9 O3 . 126.1(2) no
O4 C9 C10 . 118.2(2) no
O3 C9 C10 . 115.7(2) no
C15 C10 C11 . 118.3(2) no
C15 C10 C9 . 120.0(2) no
C11 C10 C9 . 121.6(2) no
C12 C11 C10 . 121.3(3) no
C12 C11 H11 . 119.3 no
C10 C11 H11 . 119.3 no
C13 C12 C11 . 120.6(3) no
C13 C12 H12 . 119.7 no
C11 C12 H12 . 119.7 no
C12 C13 C14 . 118.2(3) no
C12 C13 C16 . 116.7(3) no
C14 C13 C16 . 125.1(3) no
C15 C14 C13 . 121.2(3) no
C15 C14 H14 . 119.4 no
C13 C14 H14 . 119.4 no
C10 C15 C14 . 120.2(3) no
C10 C15 H15 . 119.9 no
C14 C15 H15 . 119.9 no
C16 C16 C13 2_756 125.8(4) no
C16 C16 H16 2_756 117.1 no
C13 C16 H16 . 117.1 no
N1 C17 C21 . 122.8(3) no
N1 C17 C28 . 117.2(2) no
C21 C17 C28 . 120.0(3) no
N1 C18 C19 . 122.7(3) no
N1 C18 H18 . 118.6 no
C19 C18 H18 . 118.6 no
C20 C19 C18 . 118.8(4) no
C20 C19 H19 . 120.6 no
C18 C19 H19 . 120.6 no
C19 C20 C21 . 120.2(3) no
C19 C20 H20 . 119.9 no
C21 C20 H20 . 119.9 no
C20 C21 C17 . 116.8(3) no
C20 C21 C22 . 124.0(3) no
C17 C21 C22 . 119.1(4) no
C23 C22 C21 . 121.6(4) no
C23 C22 H22 . 119.2 no
C21 C22 H22 . 119.2 no
C22 C23 C24 . 122.3(3) no
C22 C23 H23 . 118.9 no
C24 C23 H23 . 118.9 no
C25 C24 C28 . 116.7(3) no
C25 C24 C23 . 126.2(3) no
C28 C24 C23 . 117.1(4) no
C26 C25 C24 . 120.6(3) no
C26 C25 H25 . 119.7 no
C24 C25 H25 . 119.7 no
C25 C26 C27 . 118.7(4) no
C25 C26 H26 . 120.6 no
C27 C26 H26 . 120.6 no
N2 C27 C26 . 122.5(4) no
N2 C27 H27 . 118.7 no
C26 C27 H27 . 118.7 no
N2 C28 C24 . 122.7(3) no
N2 C28 C17 . 117.4(2) no
C24 C28 C17 . 119.9(3) 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 O3 . 2.0254(18) yes
Ni1 O1W . 2.0499(19) yes
Ni1 N1 . 2.071(2) yes
Ni1 N2 . 2.096(2) yes
Ni1 O1 . 2.1090(18) yes
Ni1 O2 . 2.1109(18) yes
Ni1 C1 . 2.434(2) no
O1 C1 . 1.271(3) no
O2 C1 . 1.256(3) no
O3 C9 . 1.262(3) no
O4 C9 . 1.244(3) no
O1W H1W1 . 0.853(10) no
O1W H1W2 . 0.844(10) no
O2W H2W1 . 0.88(7) no
O2W H2W2 . 0.87(5) no
N1 C18 . 1.326(4) no
N1 C17 . 1.347(3) no
N2 C27 . 1.331(4) no
N2 C28 . 1.351(4) no
C1 C2 . 1.494(3) no
C2 C7 . 1.377(3) no
C2 C3 . 1.392(3) no
C3 C4 . 1.377(3) no
C3 H3 . 0.9300 no
C4 C5 . 1.388(4) no
C4 H4 . 0.9300 no
C5 C6 . 1.387(3) no
C5 C8 . 1.477(3) no
C6 C7 . 1.392(3) no
C6 H6 . 0.9300 no
C7 H7 . 0.9300 no
C8 C8 2_567 1.331(5) no
C8 H8 . 0.9300 no
C9 C10 . 1.508(3) no
C10 C15 . 1.378(4) no
C10 C11 . 1.387(3) no
C11 C12 . 1.379(4) no
C11 H11 . 0.9300 no
C12 C13 . 1.376(5) no
C12 H12 . 0.9300 no
C13 C14 . 1.389(5) no
C13 C16 . 1.478(4) no
C14 C15 . 1.388(4) no
C14 H14 . 0.9300 no
C15 H15 . 0.9300 no
C16 C16 2_756 1.296(7) no
C16 H16 . 0.9300 no
C17 C21 . 1.410(4) no
C17 C28 . 1.427(4) no
C18 C19 . 1.403(4) no
C18 H18 . 0.9300 no
C19 C20 . 1.361(6) no
C19 H19 . 0.9300 no
C20 C21 . 1.406(6) no
C20 H20 . 0.9300 no
C21 C22 . 1.413(6) no
C22 C23 . 1.314(7) no
C22 H22 . 0.9300 no
C23 C24 . 1.463(6) no
C23 H23 . 0.9300 no
C24 C25 . 1.394(6) no
C24 C28 . 1.412(4) no
C25 C26 . 1.374(6) no
C25 H25 . 0.9300 no
C26 C27 . 1.394(5) no
C26 H26 . 0.9300 no
C27 H27 . 0.9300 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_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O1W H1W1 O4 2_666 0.853(10) 1.838(14) 2.650(3) 158(2) yes
O1W H1W2 O1 2_666 0.844(10) 1.941(16) 2.706(3) 150(2) yes
O2W H2W1 O4 . 0.88(7) 2.07(7) 2.882(5) 154(6) 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_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
O3 Ni1 O1 C1 . 94.78(14) no
O1W Ni1 O1 C1 . -177.45(13) no
N1 Ni1 O1 C1 . -34.2(3) no
N2 Ni1 O1 C1 . -86.94(14) no
O2 Ni1 O1 C1 . 1.45(12) no
O3 Ni1 O2 C1 . -100.66(14) no
O1W Ni1 O2 C1 . 2.4(3) no
N1 Ni1 O2 C1 . 166.83(13) no
N2 Ni1 O2 C1 . 87.92(14) no
O1 Ni1 O2 C1 . -1.47(12) no
O1W Ni1 O3 C9 . -105.7(2) no
N1 Ni1 O3 C9 . 159.5(2) no
N2 Ni1 O3 C9 . -175.7(4) no
O1 Ni1 O3 C9 . -5.1(3) no
O2 Ni1 O3 C9 . 58.4(3) no
C1 Ni1 O3 C9 . 27.1(3) no
O3 Ni1 N1 C18 . -4.4(2) no
O1W Ni1 N1 C18 . -90.0(2) no
N2 Ni1 N1 C18 . -179.9(2) no
O1 Ni1 N1 C18 . 126.1(3) no
O2 Ni1 N1 C18 . 94.4(2) no
C1 Ni1 N1 C18 . 103.3(2) no
O3 Ni1 N1 C17 . 177.30(18) no
O1W Ni1 N1 C17 . 91.73(18) no
N2 Ni1 N1 C17 . 1.81(17) no
O1 Ni1 N1 C17 . -52.2(3) no
O2 Ni1 N1 C17 . -83.95(18) no
C1 Ni1 N1 C17 . -75.0(2) no
O3 Ni1 N2 C27 . 156.6(4) no
O1W Ni1 N2 C27 . 87.0(2) no
N1 Ni1 N2 C27 . -178.2(2) no
O1 Ni1 N2 C27 . -14.2(2) no
O2 Ni1 N2 C27 . -76.8(2) no
C1 Ni1 N2 C27 . -45.7(2) no
O3 Ni1 N2 C28 . -28.3(5) no
O1W Ni1 N2 C28 . -97.86(17) no
N1 Ni1 N2 C28 . -3.06(16) no
O1 Ni1 N2 C28 . 160.87(17) no
O2 Ni1 N2 C28 . 98.35(17) no
C1 Ni1 N2 C28 . 129.42(18) no
Ni1 O2 C1 O1 . 2.5(2) no
Ni1 O2 C1 C2 . -174.94(18) no
Ni1 O1 C1 O2 . -2.5(2) no
Ni1 O1 C1 C2 . 174.96(18) no
O3 Ni1 C1 O2 . 85.22(14) no
O1W Ni1 C1 O2 . -179.10(12) no
N1 Ni1 C1 O2 . -17.20(17) no
N2 Ni1 C1 O2 . -90.68(14) no
O1 Ni1 C1 O2 . 177.5(2) no
O3 Ni1 C1 O1 . -92.29(14) no
O1W Ni1 C1 O1 . 3.40(17) no
N1 Ni1 C1 O1 . 165.29(13) no
N2 Ni1 C1 O1 . 91.81(14) no
O2 Ni1 C1 O1 . -177.5(2) no
O2 C1 C2 C7 . 13.2(3) no
O1 C1 C2 C7 . -164.2(2) no
O2 C1 C2 C3 . -167.4(2) no
O1 C1 C2 C3 . 15.2(3) no
C7 C2 C3 C4 . 1.5(4) no
C1 C2 C3 C4 . -177.9(2) no
C2 C3 C4 C5 . 1.6(4) no
C3 C4 C5 C6 . -4.0(4) no
C3 C4 C5 C8 . 176.1(3) no
C4 C5 C6 C7 . 3.2(4) no
C8 C5 C6 C7 . -176.9(2) no
C3 C2 C7 C6 . -2.2(4) no
C1 C2 C7 C6 . 177.2(2) no
C5 C6 C7 C2 . -0.2(4) no
C6 C5 C8 C8 2_567 161.5(3) no
C4 C5 C8 C8 2_567 -18.6(5) no
Ni1 O3 C9 O4 . -6.2(4) no
Ni1 O3 C9 C10 . 175.83(16) no
O4 C9 C10 C15 . -11.1(4) no
O3 C9 C10 C15 . 167.0(2) no
O4 C9 C10 C11 . 170.6(2) no
O3 C9 C10 C11 . -11.3(3) no
C15 C10 C11 C12 . -2.8(4) no
C9 C10 C11 C12 . 175.6(2) no
C10 C11 C12 C13 . -1.8(4) no
C11 C12 C13 C14 . 4.5(5) no
C11 C12 C13 C16 . -174.4(3) no
C12 C13 C14 C15 . -2.7(5) no
C16 C13 C14 C15 . 176.0(3) no
C11 C10 C15 C14 . 4.5(4) no
C9 C10 C15 C14 . -173.9(3) no
C13 C14 C15 C10 . -1.9(5) no
C12 C13 C16 C16 2_756 168.3(4) no
C14 C13 C16 C16 2_756 -10.4(7) no
C18 N1 C17 C21 . -0.1(4) no
Ni1 N1 C17 C21 . 178.4(2) no
C18 N1 C17 C28 . -178.8(2) no
Ni1 N1 C17 C28 . -0.3(3) no
C17 N1 C18 C19 . -0.7(4) no
Ni1 N1 C18 C19 . -178.9(2) no
N1 C18 C19 C20 . 0.9(5) no
C18 C19 C20 C21 . -0.3(6) no
C19 C20 C21 C17 . -0.4(5) no
C19 C20 C21 C22 . 177.9(4) no
N1 C17 C21 C20 . 0.7(4) no
C28 C17 C21 C20 . 179.3(3) no
N1 C17 C21 C22 . -177.7(3) no
C28 C17 C21 C22 . 0.9(4) no
C20 C21 C22 C23 . -178.0(4) no
C17 C21 C22 C23 . 0.4(6) no
C21 C22 C23 C24 . -1.1(6) no
C22 C23 C24 C25 . 179.5(4) no
C22 C23 C24 C28 . 0.5(5) no
C28 C24 C25 C26 . -1.4(5) no
C23 C24 C25 C26 . 179.6(3) no
C24 C25 C26 C27 . 0.2(5) no
C28 N2 C27 C26 . -1.0(4) no
Ni1 N2 C27 C26 . 173.8(2) no
C25 C26 C27 N2 . 1.0(5) no
C27 N2 C28 C24 . -0.2(4) no
Ni1 N2 C28 C24 . -175.8(2) no
C27 N2 C28 C17 . 179.5(2) no
Ni1 N2 C28 C17 . 3.9(3) no
C25 C24 C28 N2 . 1.4(4) no
C23 C24 C28 N2 . -179.5(3) no
C25 C24 C28 C17 . -178.3(3) no
C23 C24 C28 C17 . 0.8(4) no
N1 C17 C28 N2 . -2.5(3) no
C21 C17 C28 N2 . 178.8(2) no
N1 C17 C28 C24 . 177.3(2) no
C21 C17 C28 C24 . -1.5(4) no
