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#$Date: 2025-08-18 23:06:14 +0200 (Mon 18 de Aug de 2025) $
#$Revision: 301780 $
#$URL: svn://www.crystallography.net/cod/cif/1/55/98/1559881.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_1559881
loop_
_publ_author_name
'Rajak, Sanil'
'Schott, Olivier'
'Kaur, Prabhjyot'
'Maris, Thierry'
'Hanan, Gary S.'
'Duong, Adam'
_publ_section_title
;
 Synthesis, crystal structure, characterization of pyrazine
 diaminotriazine based complexes and their systematic comparative study
 with pyridyl diaminotriazine based complexes for light-driven hydrogen
 production
;
_journal_name_full               Polyhedron
_journal_page_first              114412
_journal_paper_doi               10.1016/j.poly.2020.114412
_journal_volume                  180
_journal_year                    2020
_chemical_formula_moiety         'C15 H18 N15 Ni O4, N O3'
_chemical_formula_sum            'C15 H18 N16 Ni O7'
_chemical_formula_weight         593.16
_chemical_name_systematic
;
(methanol)-(nitrato)-bis[6-(pyrazin-2-yl)-1,3,5-triazine-2,4-diamine]-nickel(ii) nitrate
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     dual
_audit_creation_date             2016-12-01
_audit_creation_method
;
Olex2 1.2
(compiled 2016.11.24 svn.r3356 for OlexSys, GUI svn.r5267)
;
_cell_angle_alpha                100.637(2)
_cell_angle_beta                 104.771(2)
_cell_angle_gamma                97.685(2)
_cell_formula_units_Z            2
_cell_length_a                   7.9534(3)
_cell_length_b                   10.3562(4)
_cell_length_c                   14.6063(6)
_cell_measurement_reflns_used    9839
_cell_measurement_temperature    100
_cell_measurement_theta_max      60.714
_cell_measurement_theta_min      2.796
_cell_volume                     1122.45(8)
_computing_cell_refinement
;
SAINT (2013) V8.37A; Integration Software for Single Crystal Data.
Bruker AXS Inc., Madison, WI 53719-1173.
;
_computing_data_collection
;
APEX 2 (2013) Bruker AXS Inc., Madison, WI 53719-1173.
;
_computing_data_reduction
;
SAINT (2013) V8.37A; Integration Software for Single Crystal Data.
Bruker AXS Inc., Madison, WI 53719-1173.
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100
_diffrn_detector                 'CMOS Area detector'
_diffrn_detector_area_resol_mean 10.24
_diffrn_detector_type            'Bruker Photon 100 CMOS Detector'
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device       'k-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker Venture Metaljet'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_collimation    'Focusing mirrors'
_diffrn_radiation_monochromator  'Helios MX Mirror Optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_reflns_av_R_equivalents  0.0691
_diffrn_reflns_av_unetI/netI     0.0483
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            26335
_diffrn_reflns_point_group_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         60.842
_diffrn_reflns_theta_min         2.796
_diffrn_source                   'Metal Jet'
_diffrn_source_target            Ga
_diffrn_source_type              'Gallium Liquid Metal Jet Source'
_exptl_absorpt_coefficient_mu    5.175
_exptl_absorpt_correction_T_max  0.1217
_exptl_absorpt_correction_T_min  0.0303
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1425 before and 0.0929 after correction.
The Ratio of minimum to maximum transmission is 0.2490.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear light pink'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    1.755
_exptl_crystal_description       Block
_exptl_crystal_F_000             608
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.481
_refine_diff_density_min         -0.566
_refine_diff_density_rms         0.096
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     424
_refine_ls_number_reflns         5040
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0594
_refine_ls_R_factor_gt           0.0478
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0541P)²+1.5847P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1144
_refine_ls_wR_factor_ref         0.1243
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4308
_reflns_number_total             5040
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            rm197.cif
_cod_data_source_block           rm197
_cod_database_code               1559881
_cod_database_fobs_code          1559881
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-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_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 0.37319(5) 0.24792(4) 0.73391(3) 0.02289(12) Uani 1 1 d . . . . .
O1 O 0.1681(2) 0.12660(19) 0.75956(15) 0.0265(4) Uani 1 1 d . . . . .
O2 O -0.0540(3) 0.2270(2) 0.71647(17) 0.0372(5) Uani 1 1 d . . . . .
O3 O -0.0785(3) 0.0623(2) 0.78854(19) 0.0409(6) Uani 1 1 d . . . . .
O4 O 0.5904(3) 0.6397(2) 0.87501(16) 0.0334(5) Uani 1 1 d . . . . .
O5 O 0.3832(3) 0.6946(2) 0.7705(2) 0.0478(6) Uani 1 1 d . . . . .
O6 O 0.6231(3) 0.8396(2) 0.84957(18) 0.0402(5) Uani 1 1 d . . . . .
O7 O 0.3266(3) 0.4222(2) 0.81409(15) 0.0269(4) Uani 1 1 d . . . . .
N1 N 0.2163(3) 0.2471(2) 0.59438(17) 0.0245(5) Uani 1 1 d . . . . .
N2 N 0.0249(3) 0.3198(2) 0.46699(18) 0.0259(5) Uani 1 1 d . . . . .
N3 N 0.0977(3) 0.1005(2) 0.43695(18) 0.0255(5) Uani 1 1 d . . . . .
N4 N 0.1426(4) 0.4576(3) 0.6175(2) 0.0309(6) Uani 1 1 d . . . . .
N5 N -0.0963(4) 0.1702(3) 0.3194(2) 0.0325(6) Uani 1 1 d . . . . .
N6 N 0.4083(3) 0.0711(2) 0.65401(17) 0.0236(5) Uani 1 1 d . . . . .
N7 N 0.4082(3) -0.1714(2) 0.53242(19) 0.0295(5) Uani 1 1 d . . . . .
N8 N 0.5633(3) 0.2340(2) 0.86062(17) 0.0246(5) Uani 1 1 d . . . . .
N9 N 0.7004(3) 0.1391(3) 0.99140(19) 0.0310(5) Uani 1 1 d . . . . .
N10 N 0.8740(3) 0.3029(2) 0.93921(19) 0.0291(5) Uani 1 1 d . . . . .
N11 N 0.3989(4) 0.0942(3) 0.9242(2) 0.0340(6) Uani 1 1 d . . . . .
N12 N 1.0035(4) 0.1890(3) 1.0504(2) 0.0371(6) Uani 1 1 d . . . . .
N13 N 0.5957(3) 0.3680(2) 0.72564(18) 0.0251(5) Uani 1 1 d . . . . .
N14 N 0.8929(4) 0.5623(3) 0.7517(2) 0.0357(6) Uani 1 1 d . . . . .
N15 N 0.0057(3) 0.1403(2) 0.75427(19) 0.0302(5) Uani 1 1 d . . . . .
N16 N 0.5320(3) 0.7270(2) 0.83154(19) 0.0299(5) Uani 1 1 d . . . . .
C1 C 0.5112(4) -0.0119(3) 0.6852(2) 0.0259(6) Uani 1 1 d . . . . .
C2 C 0.5098(4) -0.1332(3) 0.6238(2) 0.0289(6) Uani 1 1 d . . . . .
C3 C 0.3042(4) -0.0864(3) 0.5021(2) 0.0272(6) Uani 1 1 d . . . . .
C4 C 0.3042(4) 0.0340(3) 0.5617(2) 0.0249(6) Uani 1 1 d . . . . .
C5 C 0.1963(4) 0.1325(3) 0.5280(2) 0.0240(5) Uani 1 1 d . . . . .
C6 C 0.0094(4) 0.1983(3) 0.4094(2) 0.0252(6) Uani 1 1 d . . . . .
C7 C 0.1260(4) 0.3395(3) 0.5588(2) 0.0254(6) Uani 1 1 d . . . . .
C8 C 0.6065(4) 0.4376(3) 0.6585(2) 0.0318(6) Uani 1 1 d . . . . .
C9 C 0.7562(5) 0.5326(3) 0.6720(3) 0.0380(7) Uani 1 1 d . . . . .
C10 C 0.8807(4) 0.4924(3) 0.8183(2) 0.0302(6) Uani 1 1 d . . . . .
C11 C 0.7357(4) 0.3922(3) 0.8046(2) 0.0263(6) Uani 1 1 d . . . . .
C12 C 0.7255(4) 0.3054(3) 0.8740(2) 0.0260(6) Uani 1 1 d . . . . .
C13 C 0.8557(4) 0.2099(3) 0.9932(2) 0.0294(6) Uani 1 1 d . . . . .
C14 C 0.5562(4) 0.1556(3) 0.9266(2) 0.0279(6) Uani 1 1 d . . . . .
C15 C 0.2886(4) 0.4195(3) 0.9053(2) 0.0308(6) Uani 1 1 d . . . . .
H2 H 0.589(4) -0.191(3) 0.647(2) 0.027(8) Uiso 1 1 d . . . . .
H4A H 0.191(5) 0.472(4) 0.676(3) 0.029(9) Uiso 1 1 d . . . . .
H8 H 0.510(4) 0.420(3) 0.599(3) 0.027(8) Uiso 1 1 d . . . . .
H11A H 0.311(5) 0.098(4) 0.878(3) 0.029(9) Uiso 1 1 d . . . . .
H5A H -0.161(5) 0.223(4) 0.297(2) 0.027(8) Uiso 1 1 d . . . . .
H4B H 0.086(5) 0.520(4) 0.594(3) 0.031(9) Uiso 1 1 d . . . . .
H1 H 0.584(4) 0.013(3) 0.750(2) 0.017(7) Uiso 1 1 d . . . . .
H10 H 0.971(5) 0.515(3) 0.880(3) 0.027(8) Uiso 1 1 d . . . . .
H15A H 0.375(5) 0.382(4) 0.948(3) 0.040(10) Uiso 1 1 d . . . . .
H5B H -0.105(5) 0.095(4) 0.288(3) 0.037(10) Uiso 1 1 d . . . . .
H15B H 0.178(5) 0.370(4) 0.892(3) 0.034(9) Uiso 1 1 d . . . . .
H9 H 0.762(6) 0.578(5) 0.622(3) 0.056(12) Uiso 1 1 d . . . . .
H15C H 0.280(5) 0.510(4) 0.934(3) 0.034(9) Uiso 1 1 d . . . . .
H12A H 0.996(5) 0.132(4) 1.085(3) 0.033(9) Uiso 1 1 d . . . . .
H3 H 0.237(5) -0.103(3) 0.441(3) 0.028(9) Uiso 1 1 d . . . . .
H11B H 0.385(6) 0.043(5) 0.958(4) 0.060(14) Uiso 1 1 d . . . . .
H12B H 1.100(6) 0.232(4) 1.055(3) 0.042(11) Uiso 1 1 d . . . . .
H7 H 0.411(6) 0.486(5) 0.826(3) 0.055(13) Uiso 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 0.0140 0.0070 '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 0.0250 0.0140 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -1.3360 3.2900 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0390 0.0250 '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
O1 Ni1 O7 92.95(8) . .
O1 Ni1 N1 91.70(9) . .
O1 Ni1 N8 93.99(8) . .
O7 Ni1 N1 100.19(8) . .
O7 Ni1 N8 88.55(9) . .
N1 Ni1 N8 169.32(9) . .
N6 Ni1 O1 84.69(8) . .
N6 Ni1 O7 177.50(9) . .
N6 Ni1 N1 79.11(9) . .
N6 Ni1 N8 92.42(9) . .
N13 Ni1 O1 172.81(9) . .
N13 Ni1 O7 85.85(9) . .
N13 Ni1 N1 95.49(9) . .
N13 Ni1 N6 96.60(9) . .
N13 Ni1 N8 78.90(9) . .
N15 O1 Ni1 131.05(17) . .
Ni1 O7 H7 111(3) . .
C15 O7 Ni1 119.12(17) . .
C15 O7 H7 107(3) . .
C5 N1 Ni1 113.91(18) . .
C5 N1 C7 114.0(2) . .
C7 N1 Ni1 132.04(19) . .
C7 N2 C6 115.8(2) . .
C5 N3 C6 114.0(2) . .
C7 N4 H4A 121(2) . .
C7 N4 H4B 119(2) . .
H4A N4 H4B 119(3) . .
C6 N5 H5A 123(2) . .
C6 N5 H5B 115(3) . .
H5A N5 H5B 121(4) . .
C1 N6 Ni1 127.7(2) . .
C1 N6 C4 117.4(2) . .
C4 N6 Ni1 114.76(18) . .
C2 N7 C3 115.8(3) . .
C12 N8 Ni1 113.84(19) . .
C12 N8 C14 114.1(2) . .
C14 N8 Ni1 131.72(19) . .
C13 N9 C14 116.3(3) . .
C12 N10 C13 113.7(2) . .
C14 N11 H11A 118(2) . .
C14 N11 H11B 123(3) . .
H11A N11 H11B 118(4) . .
C13 N12 H12A 119(3) . .
C13 N12 H12B 121(3) . .
H12A N12 H12B 120(4) . .
C8 N13 Ni1 127.3(2) . .
C8 N13 C11 117.3(3) . .
C11 N13 Ni1 114.64(19) . .
C9 N14 C10 115.9(3) . .
O2 N15 O1 119.4(2) . .
O2 N15 O3 124.3(3) . .
O3 N15 O1 116.2(2) . .
O5 N16 O4 118.2(2) . .
O6 N16 O4 119.8(2) . .
O6 N16 O5 122.0(2) . .
N6 C1 C2 120.7(3) . .
N6 C1 H1 117.8(18) . .
C2 C1 H1 121.4(18) . .
N7 C2 C1 122.7(3) . .
N7 C2 H2 117(2) . .
C1 C2 H2 120(2) . .
N7 C3 C4 122.3(3) . .
N7 C3 H3 121(2) . .
C4 C3 H3 117(2) . .
N6 C4 C3 121.1(3) . .
N6 C4 C5 115.8(2) . .
C3 C4 C5 123.1(3) . .
N1 C5 C4 115.6(2) . .
N3 C5 N1 127.4(3) . .
N3 C5 C4 117.0(2) . .
N2 C6 N3 124.6(3) . .
N5 C6 N2 118.7(3) . .
N5 C6 N3 116.7(3) . .
N2 C7 N1 124.1(3) . .
N4 C7 N1 118.6(3) . .
N4 C7 N2 117.3(3) . .
N13 C8 C9 120.5(3) . .
N13 C8 H8 119(2) . .
C9 C8 H8 120(2) . .
N14 C9 C8 123.0(3) . .
N14 C9 H9 119(3) . .
C8 C9 H9 118(3) . .
N14 C10 C11 122.2(3) . .
N14 C10 H10 120(2) . .
C11 C10 H10 118(2) . .
N13 C11 C10 120.9(3) . .
N13 C11 C12 115.9(2) . .
C10 C11 C12 123.2(3) . .
N8 C12 C11 115.0(2) . .
N10 C12 N8 127.2(3) . .
N10 C12 C11 117.8(3) . .
N9 C13 N10 124.6(3) . .
N12 C13 N9 118.6(3) . .
N12 C13 N10 116.8(3) . .
N9 C14 N8 123.3(3) . .
N11 C14 N8 117.2(3) . .
N11 C14 N9 119.5(3) . .
O7 C15 H15A 112(2) . .
O7 C15 H15B 108(2) . .
O7 C15 H15C 107(2) . .
H15A C15 H15B 110(3) . .
H15A C15 H15C 114(3) . .
H15B C15 H15C 106(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 O1 2.078(2) .
Ni1 O7 2.095(2) .
Ni1 N1 2.099(2) .
Ni1 N6 2.076(2) .
Ni1 N8 2.112(2) .
Ni1 N13 2.066(2) .
O1 N15 1.303(3) .
O2 N15 1.225(3) .
O3 N15 1.236(3) .
O4 N16 1.269(3) .
O5 N16 1.247(3) .
O6 N16 1.232(3) .
O7 C15 1.443(4) .
O7 H7 0.83(5) .
N1 C5 1.349(4) .
N1 C7 1.371(3) .
N2 C6 1.350(4) .
N2 C7 1.339(4) .
N3 C5 1.315(4) .
N3 C6 1.370(3) .
N4 C7 1.327(4) .
N4 H4A 0.82(4) .
N4 H4B 0.90(4) .
N5 C6 1.322(4) .
N5 H5A 0.86(4) .
N5 H5B 0.81(4) .
N6 C1 1.326(4) .
N6 C4 1.344(4) .
N7 C2 1.327(4) .
N7 C3 1.344(4) .
N8 C12 1.346(4) .
N8 C14 1.377(4) .
N9 C13 1.341(4) .
N9 C14 1.341(4) .
N10 C12 1.322(4) .
N10 C13 1.368(4) .
N11 C14 1.314(4) .
N11 H11A 0.85(4) .
N11 H11B 0.80(5) .
N12 C13 1.327(4) .
N12 H12A 0.85(4) .
N12 H12B 0.81(4) .
N13 C8 1.333(4) .
N13 C11 1.340(4) .
N14 C9 1.329(5) .
N14 C10 1.330(4) .
C1 C2 1.400(4) .
C1 H1 0.95(3) .
C2 H2 0.97(3) .
C3 C4 1.383(4) .
C3 H3 0.89(4) .
C4 C5 1.491(4) .
C8 C9 1.386(5) .
C8 H8 0.96(3) .
C9 H9 0.94(5) .
C10 C11 1.390(4) .
C10 H10 0.97(3) .
C11 C12 1.483(4) .
C15 H15A 0.98(4) .
C15 H15B 0.91(4) .
C15 H15C 0.97(4) .
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
N4 H4A O5 0.82(4) 2.52(4) 3.036(4) 122(3) .
N4 H4A O7 0.82(4) 2.21(4) 2.985(4) 156(3) .
N11 H11A O1 0.85(4) 1.91(4) 2.735(4) 163(3) .
N5 H5A O5 0.86(4) 2.15(4) 2.983(4) 163(3) 2_566
N4 H4B N2 0.90(4) 2.21(4) 3.105(3) 174(3) 2_566
C1 H1 O3 0.95(3) 2.56(3) 3.148(4) 121(2) 1_655
C1 H1 O6 0.95(3) 2.51(3) 3.091(4) 120(2) 1_545
C1 H1 N8 0.95(3) 2.59(3) 3.160(4) 119(2) .
C15 H15A O4 0.98(4) 2.59(4) 3.303(4) 130(3) 2_667
C15 H15A N8 0.98(4) 2.66(4) 3.206(4) 116(3) .
N5 H5B O1 0.81(4) 2.22(4) 2.999(3) 161(4) 2_556
N5 H5B O3 0.81(4) 2.61(4) 3.291(4) 142(3) 2_556
N5 H5B N15 0.81(4) 2.67(4) 3.429(4) 155(3) 2_556
C9 H9 N2 0.94(5) 2.62(5) 3.423(4) 144(4) 2_666
C3 H3 O2 0.89(4) 2.40(4) 3.246(4) 160(3) 2_556
N11 H11B N9 0.80(5) 2.24(5) 3.011(4) 163(5) 2_657
N12 H12B O4 0.81(4) 2.50(4) 3.275(4) 161(4) 2_767
N12 H12B O6 0.81(4) 2.57(4) 3.037(4) 118(3) 2_767
O7 H7 O4 0.83(5) 1.88(5) 2.704(3) 169(4) .
O7 H7 O5 0.83(5) 2.46(5) 3.006(3) 124(4) .
O7 H7 N16 0.83(5) 2.53(5) 3.287(3) 151(4) .
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 O1 N15 O2 11.2(4) . . . .
Ni1 O1 N15 O3 -168.95(19) . . . .
Ni1 N1 C5 N3 175.7(2) . . . .
Ni1 N1 C5 C4 -6.7(3) . . . .
Ni1 N1 C7 N2 -177.1(2) . . . .
Ni1 N1 C7 N4 4.8(4) . . . .
Ni1 N6 C1 C2 174.9(2) . . . .
Ni1 N6 C4 C3 -175.4(2) . . . .
Ni1 N6 C4 C5 6.9(3) . . . .
Ni1 N8 C12 N10 -171.0(2) . . . .
Ni1 N8 C12 C11 6.9(3) . . . .
Ni1 N8 C14 N9 165.3(2) . . . .
Ni1 N8 C14 N11 -14.3(4) . . . .
Ni1 N13 C8 C9 168.0(2) . . . .
Ni1 N13 C11 C10 -166.4(2) . . . .
Ni1 N13 C11 C12 14.3(3) . . . .
N6 C1 C2 N7 0.3(4) . . . .
N6 C4 C5 N1 -0.1(4) . . . .
N6 C4 C5 N3 177.8(2) . . . .
N7 C3 C4 N6 -0.6(4) . . . .
N7 C3 C4 C5 177.0(3) . . . .
N13 C8 C9 N14 -1.8(5) . . . .
N13 C11 C12 N8 -14.2(4) . . . .
N13 C11 C12 N10 163.9(2) . . . .
N14 C10 C11 N13 -4.5(4) . . . .
N14 C10 C11 C12 174.8(3) . . . .
C1 N6 C4 C3 0.3(4) . . . .
C1 N6 C4 C5 -177.4(2) . . . .
C2 N7 C3 C4 0.7(4) . . . .
C3 N7 C2 C1 -0.5(4) . . . .
C3 C4 C5 N1 -177.8(3) . . . .
C3 C4 C5 N3 0.1(4) . . . .
C4 N6 C1 C2 -0.1(4) . . . .
C5 N1 C7 N2 0.6(4) . . . .
C5 N1 C7 N4 -177.5(3) . . . .
C5 N3 C6 N2 2.8(4) . . . .
C5 N3 C6 N5 -177.9(3) . . . .
C6 N2 C7 N1 2.5(4) . . . .
C6 N2 C7 N4 -179.4(3) . . . .
C6 N3 C5 N1 0.8(4) . . . .
C6 N3 C5 C4 -176.8(2) . . . .
C7 N1 C5 N3 -2.4(4) . . . .
C7 N1 C5 C4 175.2(2) . . . .
C7 N2 C6 N3 -4.4(4) . . . .
C7 N2 C6 N5 176.4(3) . . . .
C8 N13 C11 C10 4.2(4) . . . .
C8 N13 C11 C12 -175.1(2) . . . .
C9 N14 C10 C11 1.4(4) . . . .
C10 N14 C9 C8 1.7(5) . . . .
C10 C11 C12 N8 166.5(3) . . . .
C10 C11 C12 N10 -15.4(4) . . . .
C11 N13 C8 C9 -1.2(4) . . . .
C12 N8 C14 N9 -7.4(4) . . . .
C12 N8 C14 N11 173.0(3) . . . .
C12 N10 C13 N9 -8.6(4) . . . .
C12 N10 C13 N12 170.9(3) . . . .
C13 N9 C14 N8 3.7(4) . . . .
C13 N9 C14 N11 -176.7(3) . . . .
C13 N10 C12 N8 4.3(4) . . . .
C13 N10 C12 C11 -173.5(2) . . . .
C14 N8 C12 N10 3.1(4) . . . .
C14 N8 C12 C11 -179.1(2) . . . .
C14 N9 C13 N10 4.9(4) . . . .
C14 N9 C13 N12 -174.6(3) . . . .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168307036
