#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/90/2229001.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_2229001
loop_
_publ_author_name
'Cheng, Feng-Jie'
'Wang, Yi-Sen'
'Liu, Yan-Cheng'
_publ_section_title
;
 Diaqua[3,5-bis(4-pyridyl)-1H-1,2,4-triazole-κN³](pyridine-2,6-dicarboxylato-κ³O²,N,O⁶)nickel(II)
;
_journal_coeditor_code           CV5017
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m137
_journal_paper_doi               10.1107/S1600536810053687
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Ni (C7 H3 N O4) (C12 H9 N5) (H2 O)2]'
_chemical_formula_moiety         'C19 H16 N6 Ni O6'
_chemical_formula_sum            'C19 H16 N6 Ni O6'
_chemical_formula_weight         483.07
_chemical_name_systematic
;
Diaqua[3,5-bis(4-pyridyl)-1H-1,2,4-triazole-κN³](pyridine-
2,6-dicarboxylato-κ³O²,N,O⁶)nickel(II)
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 105.69(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   26.434(5)
_cell_length_b                   6.0190(12)
_cell_length_c                   26.170(5)
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.05
_cell_measurement_theta_min      1.5
_cell_volume                     4008.7(15)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'SMART (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0713
_diffrn_reflns_av_sigmaI/netI    0.0751
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            10662
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         3.17
_exptl_absorpt_coefficient_mu    1.020
_exptl_absorpt_correction_T_max  0.9102
_exptl_absorpt_correction_T_min  0.7679
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.601
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1984
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.326
_refine_diff_density_min         -0.328
_refine_ls_extinction_coef       0.00023(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.110
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     310
_refine_ls_number_reflns         3534
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.109
_refine_ls_R_factor_all          0.0946
_refine_ls_R_factor_gt           0.0625
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0251P)²+7.5822P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0956
_refine_ls_wR_factor_ref         0.1043
_reflns_number_gt                2669
_reflns_number_total             3534
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            cv5017.cif
_cod_data_source_block           I
_cod_original_cell_volume        4008.7(13)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2229001
_cod_database_fobs_code          2229001
loop_
_symmetry_equiv_pos_as_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_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
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni Ni1 0.226457(19) 0.64878(9) 0.08540(2) 0.02533(18) Uani d . 1 . .
C C1 0.16122(16) 0.9930(7) 0.02297(17) 0.0284(10) Uani d . 1 . .
C C2 0.12404(14) 0.8314(7) 0.03879(16) 0.0246(9) Uani d . 1 . .
C C3 0.06954(15) 0.8470(7) 0.02545(18) 0.0350(11) Uani d . 1 . .
H H3A 0.0521 0.9624 0.0043 0.042 Uiso calc R 1 . .
C C4 0.04206(16) 0.6862(8) 0.04454(19) 0.0412(12) Uani d . 1 . .
H H4A 0.0056 0.6929 0.0363 0.049 Uiso calc R 1 . .
C C5 0.06859(15) 0.5162(7) 0.07569(18) 0.0341(11) Uani d . 1 . .
H H5A 0.0504 0.4075 0.0887 0.041 Uiso calc R 1 . .
C C6 0.12286(14) 0.5098(7) 0.08726(16) 0.0240(10) Uani d . 1 . .
C C7 0.16017(15) 0.3376(7) 0.11997(16) 0.0277(10) Uani d . 1 . .
C C8 0.34025(16) 0.7559(7) 0.09586(18) 0.0354(11) Uani d . 1 . .
H H8A 0.3270 0.8909 0.0807 0.042 Uiso calc R 1 . .
C C9 0.39403(16) 0.7200(7) 0.10786(18) 0.0334(11) Uani d . 1 . .
H H9A 0.4161 0.8294 0.1009 0.040 Uiso calc R 1 . .
C C10 0.41453(15) 0.5203(7) 0.13023(17) 0.0296(10) Uani d . 1 . .
C C11 0.37953(15) 0.3656(7) 0.13924(18) 0.0364(11) Uani d . 1 . .
H H11A 0.3916 0.2291 0.1543 0.044 Uiso calc R 1 . .
C C12 0.32645(16) 0.4132(7) 0.12595(19) 0.0361(12) Uani d . 1 . .
H H12A 0.3036 0.3052 0.1320 0.043 Uiso calc R 1 . .
C C13 0.47160(15) 0.4758(7) 0.14512(17) 0.0299(10) Uani d . 1 . .
C C14 0.54546(15) 0.3328(8) 0.17986(16) 0.0302(10) Uani d . 1 . .
C C15 0.58930(16) 0.1971(7) 0.21043(17) 0.0318(11) Uani d . 1 . .
C C16 0.64134(17) 0.2613(8) 0.2184(2) 0.0485(14) Uani d . 1 . .
H H16A 0.6497 0.3918 0.2035 0.058 Uiso calc R 1 . .
C C17 0.68063(18) 0.1269(9) 0.2492(2) 0.0579(16) Uani d . 1 . .
H H17A 0.7153 0.1726 0.2544 0.070 Uiso calc R 1 . .
C C18 0.62206(18) -0.1208(8) 0.26260(19) 0.0441(13) Uani d . 1 . .
H H18A 0.6149 -0.2535 0.2774 0.053 Uiso calc R 1 . .
C C19 0.57996(17) 0.0004(8) 0.23279(18) 0.0388(12) Uani d . 1 . .
H H19A 0.5458 -0.0507 0.2280 0.047 Uiso calc R 1 . .
N N1 0.14859(11) 0.6669(5) 0.06894(13) 0.0231(8) Uani d . 1 . .
N N2 0.30646(12) 0.6050(6) 0.10502(14) 0.0282(9) Uani d . 1 . .
N N3 0.49458(12) 0.3023(6) 0.17511(14) 0.0329(9) Uani d . 1 . .
N N4 0.50503(12) 0.6110(6) 0.13012(15) 0.0363(10) Uani d . 1 . .
N N5 0.55201(13) 0.5164(6) 0.15348(15) 0.0352(10) Uani d D 1 . .
N N6 0.67239(15) -0.0606(7) 0.27162(16) 0.0473(11) Uani d . 1 . .
O O1 0.20996(10) 0.9403(4) 0.03895(11) 0.0304(7) Uani d . 1 . .
O O2 0.14263(11) 1.1605(5) -0.00256(12) 0.0382(8) Uani d . 1 . .
O O3 0.20889(10) 0.3681(5) 0.12533(11) 0.0312(7) Uani d . 1 . .
O O4 0.14157(11) 0.1758(5) 0.13800(13) 0.0427(8) Uani d . 1 . .
O O5 0.21976(13) 0.4697(5) 0.01727(13) 0.0394(8) Uani d D 1 . .
O O6 0.23372(12) 0.8463(6) 0.15262(13) 0.0394(8) Uani d D 1 . .
H H5C 0.1995(14) 0.360(5) 0.0075(17) 0.055(16) Uiso d D 1 . .
H H6B 0.2635(11) 0.861(8) 0.1761(15) 0.070(19) Uiso d D 1 . .
H H5B 0.2419(14) 0.479(7) -0.0008(16) 0.060(17) Uiso d D 1 . .
H H5 0.5810(13) 0.575(8) 0.147(2) 0.076(19) Uiso d D 1 . .
H H6C 0.222(2) 0.977(5) 0.145(3) 0.17(4) Uiso d 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'
Ni Ni 0.3393 1.1124 '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'
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_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N1 Ni1 O5 . . 89.97(13) ?
N1 Ni1 N2 . . 175.33(14) ?
O5 Ni1 N2 . . 89.48(14) ?
N1 Ni1 O6 . . 90.30(13) ?
O5 Ni1 O6 . . 177.00(14) ?
N2 Ni1 O6 . . 90.49(13) ?
N1 Ni1 O3 . . 78.29(12) ?
O5 Ni1 O3 . . 91.78(12) ?
N2 Ni1 O3 . . 97.09(12) ?
O6 Ni1 O3 . . 91.20(13) ?
N1 Ni1 O1 . . 77.83(12) ?
O5 Ni1 O1 . . 88.88(13) ?
N2 Ni1 O1 . . 106.79(12) ?
O6 Ni1 O1 . . 88.25(13) ?
O3 Ni1 O1 . . 156.11(10) ?
O2 C1 O1 . . 126.6(4) ?
O2 C1 C2 . . 118.6(4) ?
O1 C1 C2 . . 114.9(4) ?
N1 C2 C3 . . 120.6(4) ?
N1 C2 C1 . . 113.2(3) ?
C3 C2 C1 . . 126.3(4) ?
C4 C3 C2 . . 118.2(4) ?
C4 C3 H3A . . 120.9 ?
C2 C3 H3A . . 120.9 ?
C5 C4 C3 . . 120.1(4) ?
C5 C4 H4A . . 120.0 ?
C3 C4 H4A . . 120.0 ?
C4 C5 C6 . . 118.8(4) ?
C4 C5 H5A . . 120.6 ?
C6 C5 H5A . . 120.6 ?
N1 C6 C5 . . 120.2(4) ?
N1 C6 C7 . . 111.7(3) ?
C5 C6 C7 . . 128.1(4) ?
O4 C7 O3 . . 124.5(4) ?
O4 C7 C6 . . 119.0(3) ?
O3 C7 C6 . . 116.5(4) ?
N2 C8 C9 . . 123.1(4) ?
N2 C8 H8A . . 118.5 ?
C9 C8 H8A . . 118.5 ?
C10 C9 C8 . . 119.5(4) ?
C10 C9 H9A . . 120.3 ?
C8 C9 H9A . . 120.3 ?
C11 C10 C9 . . 117.1(4) ?
C11 C10 C13 . . 121.2(4) ?
C9 C10 C13 . . 121.7(4) ?
C10 C11 C12 . . 120.0(4) ?
C10 C11 H11A . . 120.0 ?
C12 C11 H11A . . 120.0 ?
N2 C12 C11 . . 123.3(4) ?
N2 C12 H12A . . 118.3 ?
C11 C12 H12A . . 118.3 ?
N4 C13 N3 . . 114.4(3) ?
N4 C13 C10 . . 121.4(4) ?
N3 C13 C10 . . 124.2(4) ?
N3 C14 N5 . . 109.5(4) ?
N3 C14 C15 . . 127.2(4) ?
N5 C14 C15 . . 123.2(4) ?
C19 C15 C16 . . 117.4(4) ?
C19 C15 C14 . . 120.4(4) ?
C16 C15 C14 . . 122.1(4) ?
C15 C16 C17 . . 118.7(4) ?
C15 C16 H16A . . 120.7 ?
C17 C16 H16A . . 120.7 ?
N6 C17 C16 . . 124.7(4) ?
N6 C17 H17A . . 117.6 ?
C16 C17 H17A . . 117.6 ?
N6 C18 C19 . . 124.6(5) ?
N6 C18 H18A . . 117.7 ?
C19 C18 H18A . . 117.7 ?
C15 C19 C18 . . 119.1(4) ?
C15 C19 H19A . . 120.5 ?
C18 C19 H19A . . 120.5 ?
C2 N1 C6 . . 122.2(3) ?
C2 N1 Ni1 . . 118.9(3) ?
C6 N1 Ni1 . . 118.9(3) ?
C12 N2 C8 . . 117.0(3) ?
C12 N2 Ni1 . . 118.9(3) ?
C8 N2 Ni1 . . 124.0(3) ?
C14 N3 C13 . . 103.5(3) ?
C13 N4 N5 . . 102.2(3) ?
C14 N5 N4 . . 110.5(3) ?
C14 N5 H5 . . 131(3) ?
N4 N5 H5 . . 118(3) ?
C17 N6 C18 . . 115.5(4) ?
C1 O1 Ni1 . . 115.2(2) ?
C7 O3 Ni1 . . 114.5(3) ?
Ni1 O5 H5C . . 125(3) ?
Ni1 O5 H5B . . 123(3) ?
H5C O5 H5B . . 111(3) ?
Ni1 O6 H6B . . 121(3) ?
Ni1 O6 H6C . . 112(5) ?
H6B O6 H6C . . 107(3) ?
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 . 1.989(3) ?
Ni1 O5 . 2.050(3) ?
Ni1 N2 . 2.054(3) ?
Ni1 O6 . 2.088(3) ?
Ni1 O3 . 2.103(3) ?
Ni1 O1 . 2.112(3) ?
C1 O2 . 1.236(5) ?
C1 O1 . 1.282(4) ?
C1 C2 . 1.518(5) ?
C2 N1 . 1.322(5) ?
C2 C3 . 1.391(5) ?
C3 C4 . 1.382(6) ?
C3 H3A . 0.9300 ?
C4 C5 . 1.376(6) ?
C4 H4A . 0.9300 ?
C5 C6 . 1.384(5) ?
C5 H5A . 0.9300 ?
C6 N1 . 1.328(5) ?
C6 C7 . 1.524(6) ?
C7 O4 . 1.241(5) ?
C7 O3 . 1.271(4) ?
C8 N2 . 1.340(5) ?
C8 C9 . 1.387(5) ?
C8 H8A . 0.9300 ?
C9 C10 . 1.382(6) ?
C9 H9A . 0.9300 ?
C10 C11 . 1.377(5) ?
C10 C13 . 1.477(5) ?
C11 C12 . 1.381(5) ?
C11 H11A . 0.9300 ?
C12 N2 . 1.325(5) ?
C12 H12A . 0.9300 ?
C13 N4 . 1.336(5) ?
C13 N3 . 1.348(5) ?
C14 N3 . 1.330(5) ?
C14 N5 . 1.339(5) ?
C14 C15 . 1.466(6) ?
C15 C19 . 1.372(6) ?
C15 C16 . 1.389(6) ?
C16 C17 . 1.389(6) ?
C16 H16A . 0.9300 ?
C17 N6 . 1.317(6) ?
C17 H17A . 0.9300 ?
C18 N6 . 1.337(5) ?
C18 C19 . 1.382(6) ?
C18 H18A . 0.9300 ?
C19 H19A . 0.9300 ?
N4 N5 . 1.352(4) ?
N5 H5 . 0.901(19) ?
O5 H5C . 0.842(18) ?
O5 H5B . 0.848(18) ?
O6 H6B . 0.861(19) ?
O6 H6C . 0.854(19) ?
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
N5 H5 O4 3_555 0.88(4) 1.81(4) 2.685(5) 179(7)
O5 H5B O1 7_565 0.86(4) 1.87(4) 2.718(5) 168(5)
O5 H5C O2 1_545 0.86(4) 1.89(4) 2.705(5) 160(4)
O6 H6B N6 2_665 0.87(4) 1.93(4) 2.781(5) 167(6)
O6 H6C O3 1_565 0.86(4) 2.39(4) 3.246(5) 169(8)
O6 H6C O4 1_565 0.86(4) 2.41(7) 3.081(5) 135(6)
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_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
O2 C1 C2 N1 . . . . -175.7(4) ?
O1 C1 C2 N1 . . . . 3.1(5) ?
O2 C1 C2 C3 . . . . 2.9(6) ?
O1 C1 C2 C3 . . . . -178.3(4) ?
N1 C2 C3 C4 . . . . 0.0(6) ?
C1 C2 C3 C4 . . . . -178.5(4) ?
C2 C3 C4 C5 . . . . -0.2(7) ?
C3 C4 C5 C6 . . . . -0.1(7) ?
C4 C5 C6 N1 . . . . 0.7(6) ?
C4 C5 C6 C7 . . . . -179.1(4) ?
N1 C6 C7 O4 . . . . -177.3(4) ?
C5 C6 C7 O4 . . . . 2.5(7) ?
N1 C6 C7 O3 . . . . 0.5(5) ?
C5 C6 C7 O3 . . . . -179.7(4) ?
N2 C8 C9 C10 . . . . 0.1(7) ?
C8 C9 C10 C11 . . . . 0.2(7) ?
C8 C9 C10 C13 . . . . -178.3(4) ?
C9 C10 C11 C12 . . . . 0.1(7) ?
C13 C10 C11 C12 . . . . 178.6(4) ?
C10 C11 C12 N2 . . . . -0.8(7) ?
C11 C10 C13 N4 . . . . 170.7(4) ?
C9 C10 C13 N4 . . . . -10.8(7) ?
C11 C10 C13 N3 . . . . -10.5(7) ?
C9 C10 C13 N3 . . . . 168.0(4) ?
N3 C14 C15 C19 . . . . 8.3(7) ?
N5 C14 C15 C19 . . . . -174.3(4) ?
N3 C14 C15 C16 . . . . -171.1(5) ?
N5 C14 C15 C16 . . . . 6.3(7) ?
C19 C15 C16 C17 . . . . -1.3(7) ?
C14 C15 C16 C17 . . . . 178.1(5) ?
C15 C16 C17 N6 . . . . 0.3(9) ?
C16 C15 C19 C18 . . . . 1.1(7) ?
C14 C15 C19 C18 . . . . -178.2(4) ?
N6 C18 C19 C15 . . . . -0.1(7) ?
C3 C2 N1 C6 . . . . 0.6(6) ?
C1 C2 N1 C6 . . . . 179.3(3) ?
C3 C2 N1 Ni1 . . . . 178.6(3) ?
C1 C2 N1 Ni1 . . . . -2.7(4) ?
C5 C6 N1 C2 . . . . -1.0(6) ?
C7 C6 N1 C2 . . . . 178.8(3) ?
C5 C6 N1 Ni1 . . . . -178.9(3) ?
C7 C6 N1 Ni1 . . . . 0.9(4) ?
O5 Ni1 N1 C2 . . . . -87.5(3) ?
N2 Ni1 N1 C2 . . . . -170.7(16) ?
O6 Ni1 N1 C2 . . . . 89.5(3) ?
O3 Ni1 N1 C2 . . . . -179.3(3) ?
O1 Ni1 N1 C2 . . . . 1.3(3) ?
O5 Ni1 N1 C6 . . . . 90.5(3) ?
N2 Ni1 N1 C6 . . . . 7.3(19) ?
O6 Ni1 N1 C6 . . . . -92.5(3) ?
O3 Ni1 N1 C6 . . . . -1.3(3) ?
O1 Ni1 N1 C6 . . . . 179.4(3) ?
C11 C12 N2 C8 . . . . 1.2(7) ?
C11 C12 N2 Ni1 . . . . 178.3(3) ?
C9 C8 N2 C12 . . . . -0.8(7) ?
C9 C8 N2 Ni1 . . . . -177.8(3) ?
N1 Ni1 N2 C12 . . . . 4.0(19) ?
O5 Ni1 N2 C12 . . . . -79.3(3) ?
O6 Ni1 N2 C12 . . . . 103.7(3) ?
O3 Ni1 N2 C12 . . . . 12.5(3) ?
O1 Ni1 N2 C12 . . . . -167.9(3) ?
N1 Ni1 N2 C8 . . . . -18E1(10) ?
O5 Ni1 N2 C8 . . . . 97.7(4) ?
O6 Ni1 N2 C8 . . . . -79.3(4) ?
O3 Ni1 N2 C8 . . . . -170.6(3) ?
O1 Ni1 N2 C8 . . . . 9.0(4) ?
N5 C14 N3 C13 . . . . -0.3(5) ?
C15 C14 N3 C13 . . . . 177.4(4) ?
N4 C13 N3 C14 . . . . 1.0(5) ?
C10 C13 N3 C14 . . . . -177.8(4) ?
N3 C13 N4 N5 . . . . -1.3(5) ?
C10 C13 N4 N5 . . . . 177.6(4) ?
N3 C14 N5 N4 . . . . -0.5(5) ?
C15 C14 N5 N4 . . . . -178.4(4) ?
C13 N4 N5 C14 . . . . 1.1(5) ?
C16 C17 N6 C18 . . . . 0.8(8) ?
C19 C18 N6 C17 . . . . -0.9(7) ?
O2 C1 O1 Ni1 . . . . 176.6(3) ?
C2 C1 O1 Ni1 . . . . -2.0(4) ?
N1 Ni1 O1 C1 . . . . 0.5(3) ?
O5 Ni1 O1 C1 . . . . 90.7(3) ?
N2 Ni1 O1 C1 . . . . 179.9(3) ?
O6 Ni1 O1 C1 . . . . -90.2(3) ?
O3 Ni1 O1 C1 . . . . -1.1(5) ?
O4 C7 O3 Ni1 . . . . 176.1(3) ?
C6 C7 O3 Ni1 . . . . -1.6(4) ?
N1 Ni1 O3 C7 . . . . 1.6(3) ?
O5 Ni1 O3 C7 . . . . -88.0(3) ?
N2 Ni1 O3 C7 . . . . -177.7(3) ?
O6 Ni1 O3 C7 . . . . 91.6(3) ?
O1 Ni1 O3 C7 . . . . 3.2(5) ?
