#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/20/2222095.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_2222095
loop_
_publ_author_name
'Yan, Huai Yi'
'Hu, Tai Qiu'
'Shi, Jing Min'
_publ_section_title
;Aqua(propanedioato-κ²O¹,O³)[2-(1H-pyrazol-1-yl-κN²)-1,10-phenanthroline-κ²N,N']nickel(II)
 trihydrate
;
_journal_coeditor_code           LH2813
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m647
_journal_paper_doi               10.1107/S1600536809017188
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Ni (C3 H2 O4) (C15 H10 N4) (H2 O)] , 3H2 O'
_chemical_formula_moiety         'C18 H14 N4 Ni O5 , 3H2 O'
_chemical_formula_sum            'C18 H20 N4 Ni O8'
_chemical_formula_weight         479.09
_chemical_name_systematic
;
Aqua(propanedioato-κ²O¹,O³[2-(1H-pyrazol-1-yl-
κN²)-1,10-phenanthroline-κ²N,N'])nickel(II)
trihydrate
;
_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           SHELXL97
_cell_angle_alpha                109.234(2)
_cell_angle_beta                 103.493(2)
_cell_angle_gamma                90.601(2)
_cell_formula_units_Z            2
_cell_length_a                   7.8066(14)
_cell_length_b                   11.639(2)
_cell_length_c                   12.159(2)
_cell_measurement_reflns_used    2439
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.3885
_cell_measurement_theta_min      2.6955
_cell_volume                     1009.7(3)
_computing_cell_refinement       'SAINT (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1997)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       'φ and ω 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  0.0179
_diffrn_reflns_av_sigmaI/netI    0.0397
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            5558
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.83
_exptl_absorpt_coefficient_mu    1.016
_exptl_absorpt_correction_T_max  0.8626
_exptl_absorpt_correction_T_min  0.7436
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.576
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             496
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.409
_refine_diff_density_min         -0.360
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         3887
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0456
_refine_ls_R_factor_gt           0.0403
_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)+(0.0609P)²+0.1787P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1045
_refine_ls_wR_factor_ref         0.1072
_reflns_number_gt                3414
_reflns_number_total             3887
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            lh2813.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_bond_publ_flag' value 'Y' changed to 'y' 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).

'_geom_angle_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (15 times).

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

The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'Y' changed to 'y' 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).

'_geom_angle_publ_flag' value 'Y' changed to 'y' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (15 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1009.8(3)
_cod_database_code               2222095
_cod_database_fobs_code          2222095
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
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1 -0.2105(3) -0.0069(3) 0.0485(2) 0.0402(6) Uani d . 1 . .
C C2 0.5533(3) 0.2194(2) 0.3192(2) 0.0317(5) Uani d . 1 . .
C C3 0.5634(4) 0.3565(2) 0.3449(3) 0.0481(7) Uani d . 1 . .
H H3A 0.6004 0.3975 0.4313 0.058 Uiso calc R 1 . .
H H3B 0.6542 0.3783 0.3108 0.058 Uiso calc R 1 . .
C C4 0.3933(3) 0.4043(2) 0.2967(3) 0.0391(6) Uani d . 1 . .
C C5 0.4542(4) 0.2600(3) 0.6200(2) 0.0501(7) Uani d . 1 . .
H H5 0.5037 0.3403 0.6456 0.060 Uiso calc R 1 . .
C C6 0.4961(4) 0.1811(3) 0.6853(3) 0.0585(8) Uani d . 1 . .
H H6 0.5771 0.1983 0.7594 0.070 Uiso calc R 1 . .
C C7 0.3961(4) 0.0755(3) 0.6196(3) 0.0485(7) Uani d . 1 . .
H H7 0.3934 0.0053 0.6399 0.058 Uiso calc R 1 . .
C C8 0.1738(3) 0.0109(2) 0.4191(2) 0.0349(5) Uani d . 1 . .
C C9 0.1191(4) -0.1082(3) 0.4083(3) 0.0464(7) Uani d . 1 . .
H H9 0.1665 -0.1405 0.4681 0.056 Uiso calc R 1 . .
C C10 -0.0063(4) -0.1753(3) 0.3072(3) 0.0500(7) Uani d . 1 . .
H H10 -0.0437 -0.2549 0.2977 0.060 Uiso calc R 1 . .
C C11 -0.0800(4) -0.1258(2) 0.2169(3) 0.0423(6) Uani d . 1 . .
C C12 -0.0145(3) -0.0073(2) 0.2364(2) 0.0334(5) Uani d . 1 . .
C C13 -0.2146(4) -0.1856(3) 0.1088(3) 0.0513(8) Uani d . 1 . .
H H13 -0.2603 -0.2650 0.0932 0.062 Uiso calc R 1 . .
C C14 -0.2756(4) -0.1290(3) 0.0300(3) 0.0501(7) Uani d . 1 . .
H H14 -0.3633 -0.1704 -0.0391 0.060 Uiso calc R 1 . .
C C15 -0.0762(3) 0.0535(2) 0.1524(2) 0.0321(5) Uani d . 1 . .
C C16 -0.2689(4) 0.0593(3) -0.0293(2) 0.0490(7) Uani d . 1 . .
H H16 -0.3580 0.0242 -0.0994 0.059 Uiso calc R 1 . .
C C17 -0.1951(4) 0.1745(3) -0.0018(2) 0.0506(7) Uani d . 1 . .
H H17 -0.2345 0.2190 -0.0523 0.061 Uiso calc R 1 . .
C C18 -0.0589(4) 0.2261(3) 0.1032(2) 0.0411(6) Uani d . 1 . .
H H18 -0.0085 0.3047 0.1202 0.049 Uiso calc R 1 . .
N N1 0.3355(3) 0.2062(2) 0.51739(19) 0.0395(5) Uani d . 1 . .
N N2 0.2992(3) 0.0911(2) 0.51724(19) 0.0366(5) Uani d . 1 . .
N N3 0.1093(3) 0.05894(19) 0.33639(18) 0.0317(4) Uani d . 1 . .
N N4 0.0004(3) 0.16792(19) 0.17875(18) 0.0325(5) Uani d . 1 . .
Ni Ni1 0.19360(4) 0.22721(3) 0.34854(3) 0.02967(12) Uani d . 1 . .
O O1 0.4043(2) 0.15843(15) 0.28425(15) 0.0354(4) Uani d . 1 . .
O O2 0.6966(2) 0.17407(18) 0.3347(2) 0.0496(5) Uani d . 1 . .
O O3 0.2619(2) 0.38952(16) 0.33705(18) 0.0437(5) Uani d . 1 . .
O O4 0.3907(3) 0.4573(2) 0.2239(2) 0.0593(6) Uani d . 1 . .
O O5 -0.0012(2) 0.31123(18) 0.42578(17) 0.0474(5) Uani d . 1 . .
H H2 -0.0974 0.2633 0.3875 0.071 Uiso d R 1 . .
H H1 0.0036 0.3463 0.4970 0.071 Uiso d R 1 . .
O O6 0.9811(4) 0.5352(2) 0.3413(2) 0.0834(8) Uani d . 1 . .
H H12 1.0838 0.5098 0.3269 0.125 Uiso d R 1 . .
H H11 0.9107 0.5181 0.2821 0.125 Uiso d R 1 . .
O O7 0.1756(4) 0.5519(3) 0.0576(3) 0.0948(9) Uani d . 1 . .
H H8 0.2184 0.5035 0.1004 0.142 Uiso d R 1 . .
H H15 0.2443 0.5350 0.0145 0.142 Uiso d R 1 . .
O O8 0.6999(4) 0.5114(3) 0.1500(3) 0.0967(10) Uani d D 1 . .
H H4 0.6894 0.4311 0.1063 0.145 Uiso d RD 1 . .
H H3 0.5869 0.5176 0.1541 0.145 Uiso d RD 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_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C15 C1 C16 . . 116.2(3) ?
C15 C1 C14 . . 118.1(3) ?
C16 C1 C14 . . 125.7(3) ?
O2 C2 O1 . . 123.8(2) ?
O2 C2 C3 . . 116.5(2) ?
O1 C2 C3 . . 119.7(2) ?
C4 C3 C2 . . 115.2(2) ?
C4 C3 H3A . . 108.5 ?
C2 C3 H3A . . 108.5 ?
C4 C3 H3B . . 108.5 ?
C2 C3 H3B . . 108.5 ?
H3A C3 H3B . . 107.5 ?
O4 C4 O3 . . 124.0(3) ?
O4 C4 C3 . . 119.0(3) ?
O3 C4 C3 . . 117.0(2) ?
N1 C5 C6 . . 111.4(3) ?
N1 C5 H5 . . 124.3 ?
C6 C5 H5 . . 124.3 ?
C7 C6 C5 . . 106.2(3) ?
C7 C6 H6 . . 126.9 ?
C5 C6 H6 . . 126.9 ?
C6 C7 N2 . . 106.8(3) ?
C6 C7 H7 . . 126.6 ?
N2 C7 H7 . . 126.6 ?
N3 C8 N2 . . 112.9(2) ?
N3 C8 C9 . . 122.4(2) ?
N2 C8 C9 . . 124.7(2) ?
C10 C9 C8 . . 118.0(3) ?
C10 C9 H9 . . 121.0 ?
C8 C9 H9 . . 121.0 ?
C9 C10 C11 . . 121.1(3) ?
C9 C10 H10 . . 119.5 ?
C11 C10 H10 . . 119.5 ?
C12 C11 C10 . . 116.0(3) ?
C12 C11 C13 . . 117.6(3) ?
C10 C11 C13 . . 126.4(3) ?
N3 C12 C11 . . 122.7(2) ?
N3 C12 C15 . . 115.3(2) ?
C11 C12 C15 . . 122.0(2) ?
C14 C13 C11 . . 121.1(3) ?
C14 C13 H13 . . 119.4 ?
C11 C13 H13 . . 119.4 ?
C13 C14 C1 . . 122.2(3) ?
C13 C14 H14 . . 118.9 ?
C1 C14 H14 . . 118.9 ?
N4 C15 C1 . . 124.0(2) ?
N4 C15 C12 . . 117.1(2) ?
C1 C15 C12 . . 119.0(2) ?
C17 C16 C1 . . 119.9(3) ?
C17 C16 H16 . . 120.1 ?
C1 C16 H16 . . 120.1 ?
C16 C17 C18 . . 119.6(3) ?
C16 C17 H17 . . 120.2 ?
C18 C17 H17 . . 120.2 ?
N4 C18 C17 . . 122.8(3) ?
N4 C18 H18 . . 118.6 ?
C17 C18 H18 . . 118.6 ?
C5 N1 N2 . . 104.6(2) ?
C5 N1 Ni1 . . 144.3(2) ?
N2 N1 Ni1 . . 110.94(15) ?
C7 N2 N1 . . 111.0(2) ?
C7 N2 C8 . . 130.7(2) ?
N1 N2 C8 . . 118.3(2) ?
C8 N3 C12 . . 119.8(2) ?
C8 N3 Ni1 . . 122.53(18) ?
C12 N3 Ni1 . . 117.64(16) ?
C18 N4 C15 . . 117.5(2) ?
C18 N4 Ni1 . . 130.64(19) ?
C15 N4 Ni1 . . 111.70(16) ?
N3 Ni1 O3 . . 172.30(8) y
N3 Ni1 O1 . . 89.69(7) y
O3 Ni1 O1 . . 89.36(7) y
N3 Ni1 O5 . . 94.60(8) y
O3 Ni1 O5 . . 86.90(8) y
O1 Ni1 O5 . . 174.18(7) y
N3 Ni1 N4 . . 78.21(8) y
O3 Ni1 N4 . . 94.31(8) y
O1 Ni1 N4 . . 96.83(7) y
O5 Ni1 N4 . . 87.90(8) y
N3 Ni1 N1 . . 75.03(8) y
O3 Ni1 N1 . . 112.52(8) y
O1 Ni1 N1 . . 85.91(8) y
O5 Ni1 N1 . . 91.40(8) y
N4 Ni1 N1 . . 153.09(8) y
C2 O1 Ni1 . . 121.73(15) ?
C4 O3 Ni1 . . 121.25(16) ?
Ni1 O5 H2 . . 105.6 ?
Ni1 O5 H1 . . 128.8 ?
H2 O5 H1 . . 113.1 ?
H12 O6 H11 . . 109.3 ?
H8 O7 H15 . . 95.2 ?
H4 O8 H3 . . 97.9 ?
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
C1 C15 . 1.404(4) ?
C1 C16 . 1.408(4) ?
C1 C14 . 1.432(4) ?
C2 O2 . 1.243(3) ?
C2 O1 . 1.261(3) ?
C2 C3 . 1.519(4) ?
C3 C4 . 1.511(4) ?
C3 H3A . 0.9700 ?
C3 H3B . 0.9700 ?
C4 O4 . 1.231(3) ?
C4 O3 . 1.269(3) ?
C5 N1 . 1.320(4) ?
C5 C6 . 1.395(4) ?
C5 H5 . 0.9300 ?
C6 C7 . 1.341(5) ?
C6 H6 . 0.9300 ?
C7 N2 . 1.366(3) ?
C7 H7 . 0.9300 ?
C8 N3 . 1.311(3) ?
C8 N2 . 1.398(3) ?
C8 C9 . 1.401(4) ?
C9 C10 . 1.367(4) ?
C9 H9 . 0.9300 ?
C10 C11 . 1.414(4) ?
C10 H10 . 0.9300 ?
C11 C12 . 1.390(4) ?
C11 C13 . 1.433(4) ?
C12 N3 . 1.351(3) ?
C12 C15 . 1.425(4) ?
C13 C14 . 1.336(5) ?
C13 H13 . 0.9300 ?
C14 H14 . 0.9300 ?
C15 N4 . 1.358(3) ?
C16 C17 . 1.356(4) ?
C16 H16 . 0.9300 ?
C17 C18 . 1.403(4) ?
C17 H17 . 0.9300 ?
C18 N4 . 1.317(3) ?
C18 H18 . 0.9300 ?
N1 N2 . 1.367(3) ?
N1 Ni1 . 2.186(2) y
N3 Ni1 . 2.007(2) y
N4 Ni1 . 2.145(2) y
Ni1 O3 . 2.0149(18) y
Ni1 O1 . 2.0427(17) y
Ni1 O5 . 2.0603(18) y
O5 H2 . 0.8653 ?
O5 H1 . 0.8184 ?
O6 H12 . 0.8934 ?
O6 H11 . 0.7604 ?
O7 H8 . 0.9033 ?
O7 H15 . 0.8159 ?
O8 H4 . 0.9009 ?
O8 H3 . 0.8976 ?
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
O5 H2 O2 1_455 0.87 1.77 2.622(3) 170
O7 H15 O8 2_665 0.82 2.04 2.791(4) 152
O5 H1 O6 2_666 0.82 1.97 2.773(3) 167
O6 H12 O3 1_655 0.89 2.00 2.785(3) 147
O8 H3 O4 . 0.90 2.13 2.895(4) 143
O7 H8 O4 . 0.90 1.99 2.836(4) 155
O6 H11 O8 . 0.76 1.99 2.736(4) 165
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 C2 C3 C4 . . . . 165.4(2) ?
O1 C2 C3 C4 . . . . -14.8(4) ?
C2 C3 C4 O4 . . . . -120.0(3) ?
C2 C3 C4 O3 . . . . 61.9(3) ?
N1 C5 C6 C7 . . . . -0.8(4) ?
C5 C6 C7 N2 . . . . 0.8(4) ?
N3 C8 C9 C10 . . . . 0.0(4) ?
N2 C8 C9 C10 . . . . 179.4(3) ?
C8 C9 C10 C11 . . . . -0.7(4) ?
C9 C10 C11 C12 . . . . 1.4(4) ?
C9 C10 C11 C13 . . . . -178.4(3) ?
C10 C11 C12 N3 . . . . -1.4(4) ?
C13 C11 C12 N3 . . . . 178.3(2) ?
C10 C11 C12 C15 . . . . 179.6(2) ?
C13 C11 C12 C15 . . . . -0.6(4) ?
C12 C11 C13 C14 . . . . -0.4(4) ?
C10 C11 C13 C14 . . . . 179.4(3) ?
C11 C13 C14 C1 . . . . 0.2(5) ?
C15 C1 C14 C13 . . . . 1.0(4) ?
C16 C1 C14 C13 . . . . -179.3(3) ?
C16 C1 C15 N4 . . . . -1.7(4) ?
C14 C1 C15 N4 . . . . 178.1(2) ?
C16 C1 C15 C12 . . . . 178.3(2) ?
C14 C1 C15 C12 . . . . -1.9(4) ?
N3 C12 C15 N4 . . . . 2.8(3) ?
C11 C12 C15 N4 . . . . -178.2(2) ?
N3 C12 C15 C1 . . . . -177.2(2) ?
C11 C12 C15 C1 . . . . 1.8(4) ?
C15 C1 C16 C17 . . . . 0.3(4) ?
C14 C1 C16 C17 . . . . -179.5(3) ?
C1 C16 C17 C18 . . . . 1.0(4) ?
C16 C17 C18 N4 . . . . -1.0(5) ?
C6 C5 N1 N2 . . . . 0.5(3) ?
C6 C5 N1 Ni1 . . . . -173.6(2) ?
C6 C7 N2 N1 . . . . -0.5(3) ?
C6 C7 N2 C8 . . . . -179.5(3) ?
C5 N1 N2 C7 . . . . -0.1(3) ?
Ni1 N1 N2 C7 . . . . 176.26(17) ?
C5 N1 N2 C8 . . . . 179.1(2) ?
Ni1 N1 N2 C8 . . . . -4.6(3) ?
N3 C8 N2 C7 . . . . -179.5(2) ?
C9 C8 N2 C7 . . . . 1.1(4) ?
N3 C8 N2 N1 . . . . 1.6(3) ?
C9 C8 N2 N1 . . . . -177.9(2) ?
N2 C8 N3 C12 . . . . -179.5(2) ?
C9 C8 N3 C12 . . . . 0.0(4) ?
N2 C8 N3 Ni1 . . . . 2.8(3) ?
C9 C8 N3 Ni1 . . . . -177.69(19) ?
C11 C12 N3 C8 . . . . 0.8(4) ?
C15 C12 N3 C8 . . . . 179.8(2) ?
C11 C12 N3 Ni1 . . . . 178.57(19) ?
C15 C12 N3 Ni1 . . . . -2.4(3) ?
C17 C18 N4 C15 . . . . -0.4(4) ?
C17 C18 N4 Ni1 . . . . -176.1(2) ?
C1 C15 N4 C18 . . . . 1.7(3) ?
C12 C15 N4 C18 . . . . -178.3(2) ?
C1 C15 N4 Ni1 . . . . 178.24(19) ?
C12 C15 N4 Ni1 . . . . -1.8(3) ?
C8 N3 Ni1 O1 . . . . 81.8(2) ?
C12 N3 Ni1 O1 . . . . -95.92(18) ?
C8 N3 Ni1 O5 . . . . -94.3(2) ?
C12 N3 Ni1 O5 . . . . 88.01(18) ?
C8 N3 Ni1 N4 . . . . 178.8(2) ?
C12 N3 Ni1 N4 . . . . 1.12(17) ?
C8 N3 Ni1 N1 . . . . -4.07(19) ?
C12 N3 Ni1 N1 . . . . 178.23(19) ?
C18 N4 Ni1 N3 . . . . 176.3(2) ?
C15 N4 Ni1 N3 . . . . 0.39(15) ?
C18 N4 Ni1 O3 . . . . -5.6(2) ?
C15 N4 Ni1 O3 . . . . 178.52(15) ?
C18 N4 Ni1 O1 . . . . -95.4(2) ?
C15 N4 Ni1 O1 . . . . 88.65(16) ?
C18 N4 Ni1 O5 . . . . 81.2(2) ?
C15 N4 Ni1 O5 . . . . -94.75(16) ?
C18 N4 Ni1 N1 . . . . 170.1(2) ?
C15 N4 Ni1 N1 . . . . -5.8(3) ?
C5 N1 Ni1 N3 . . . . 178.2(4) ?
N2 N1 Ni1 N3 . . . . 4.34(15) ?
C5 N1 Ni1 O3 . . . . -0.2(4) ?
N2 N1 Ni1 O3 . . . . -174.04(14) ?
C5 N1 Ni1 O1 . . . . 87.4(3) ?
N2 N1 Ni1 O1 . . . . -86.44(16) ?
C5 N1 Ni1 O5 . . . . -87.4(3) ?
N2 N1 Ni1 O5 . . . . 98.73(16) ?
C5 N1 Ni1 N4 . . . . -175.5(3) ?
N2 N1 Ni1 N4 . . . . 10.6(3) ?
O2 C2 O1 Ni1 . . . . 143.1(2) ?
C3 C2 O1 Ni1 . . . . -36.7(3) ?
N3 Ni1 O1 C2 . . . . -145.91(18) ?
O3 Ni1 O1 C2 . . . . 41.73(19) ?
N4 Ni1 O1 C2 . . . . 136.00(18) ?
N1 Ni1 O1 C2 . . . . -70.90(18) ?
O4 C4 O3 Ni1 . . . . 135.1(2) ?
C3 C4 O3 Ni1 . . . . -46.9(3) ?
O1 Ni1 O3 C4 . . . . 1.6(2) ?
O5 Ni1 O3 C4 . . . . 177.2(2) ?
N4 Ni1 O3 C4 . . . . -95.2(2) ?
N1 Ni1 O3 C4 . . . . 86.9(2) ?
