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#$Date: 2021-03-05 04:02:21 +0200 (Fri, 05 Mar 2021) $
#$Revision: 262635 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/62/7706230.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_7706230
loop_
_publ_author_name
'Mudoi, Prashurya Pritam'
'Sarma, Bipul'
'Choudhury, Anup'
'Gogoi, Nayanmoni'
_publ_section_title
;
 Evidence of protonation induced intra-molecular metal-to-metal charge
 transfer in a highly symmetric cyanido bridged
 {Fe₂Ni₂} molecular square.
;
_journal_issue                   6
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2057
_journal_page_last               2066
_journal_paper_doi               10.1039/d0dt02826f
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         C44H54N22Ni4,4(H2O)
_chemical_formula_sum            'C44 H54 N22 Ni4 O4'
_chemical_formula_weight         1189.85
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2020-12-02 deposited with the CCDC.	2020-12-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.324(15)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.473(11)
_cell_length_b                   20.53(3)
_cell_length_c                   17.43(2)
_cell_measurement_reflns_used    1862
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      18.24
_cell_measurement_theta_min      2.13
_cell_volume                     2950(7)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1417
_diffrn_reflns_av_unetI/netI     0.0689
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            79489
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         27.000
_diffrn_reflns_theta_min         2.319
_exptl_absorpt_coefficient_mu    1.314
_exptl_absorpt_correction_T_max  0.841
_exptl_absorpt_correction_T_min  0.723
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.339
_exptl_crystal_description       block
_exptl_crystal_F_000             1232
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.130
_refine_diff_density_max         0.456
_refine_diff_density_min         -0.434
_refine_diff_density_rms         0.084
_refine_ls_extinction_coef       0.0064(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     335
_refine_ls_number_reflns         6392
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.1062
_refine_ls_R_factor_gt           0.0561
_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)+(0.0876P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1394
_refine_ls_wR_factor_ref         0.1646
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3931
_reflns_number_total             6392
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt02826f2.cif
_cod_data_source_block           bs503
_cod_depositor_comments
'Adding full bibliography for 7706230--7706232.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7706230
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.726
_shelx_estimated_absorpt_t_max   0.848
_exptl_absorpt_special_details   SADABS
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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
C1 C 0.8216(5) 0.1822(2) 0.3655(3) 0.0510(10) Uani 1 1 d . . . . .
H1A H 0.8825 0.2170 0.3481 0.061 Uiso 1 1 calc R U . . .
H1B H 0.7942 0.1957 0.4142 0.061 Uiso 1 1 calc R U . . .
C2 C 1.0817(5) 0.1170(2) 0.4108(3) 0.0613(12) Uani 1 1 d . . . . .
C3 C 1.1868(6) 0.1759(3) 0.4346(4) 0.0809(16) Uani 1 1 d . . . . .
H3A H 1.1233 0.2146 0.4203 0.121 Uiso 1 1 calc R U . . .
H3B H 1.2299 0.1753 0.4906 0.121 Uiso 1 1 calc R U . . .
H3C H 1.2744 0.1754 0.4081 0.121 Uiso 1 1 calc R U . . .
C4 C 1.1128(6) 0.0520(3) 0.4178(3) 0.0711(14) Uani 1 1 d . . . . .
H4 H 1.2130 0.0328 0.4384 0.085 Uiso 1 1 calc R U . . .
C5 C 0.9652(6) 0.0189(2) 0.3881(3) 0.0640(13) Uani 1 1 d . . . . .
C6 C 0.9319(7) -0.0526(2) 0.3774(4) 0.0807(16) Uani 1 1 d . . . . .
H6A H 1.0301 -0.0765 0.3975 0.121 Uiso 1 1 calc R U . . .
H6B H 0.8517 -0.0651 0.4056 0.121 Uiso 1 1 calc R U . . .
H6C H 0.8926 -0.0620 0.3224 0.121 Uiso 1 1 calc R U . . .
C7 C 0.6981(6) 0.1712(2) 0.2229(3) 0.0588(12) Uani 1 1 d . . . . .
H7A H 0.6685 0.2139 0.2002 0.071 Uiso 1 1 calc R U . . .
H7B H 0.8119 0.1639 0.2243 0.071 Uiso 1 1 calc R U . . .
C8 C 0.5146(6) 0.1228(3) 0.0975(3) 0.0689(13) Uani 1 1 d . . . . .
C9 C 0.4826(8) 0.1838(3) 0.0487(3) 0.097(2) Uani 1 1 d . . . . .
H9A H 0.4207 0.1732 -0.0032 0.145 Uiso 1 1 calc R U . . .
H9B H 0.4229 0.2140 0.0731 0.145 Uiso 1 1 calc R U . . .
H9C H 0.5839 0.2030 0.0451 0.145 Uiso 1 1 calc R U . . .
C10 C 0.4675(7) 0.0597(3) 0.0789(3) 0.0790(15) Uani 1 1 d . . . . .
H10 H 0.4076 0.0451 0.0304 0.095 Uiso 1 1 calc R U . . .
C11 C 0.5250(7) 0.0215(2) 0.1450(3) 0.0701(14) Uani 1 1 d . . . . .
C12 C 0.5125(10) -0.0505(3) 0.1549(4) 0.102(2) Uani 1 1 d . . . . .
H12A H 0.4496 -0.0691 0.1070 0.153 Uiso 1 1 calc R U . . .
H12B H 0.6191 -0.0692 0.1667 0.153 Uiso 1 1 calc R U . . .
H12C H 0.4607 -0.0594 0.1973 0.153 Uiso 1 1 calc R U . . .
C13 C 0.5383(5) 0.2117(2) 0.3155(3) 0.0538(11) Uani 1 1 d . . . . .
H13A H 0.5374 0.2146 0.3710 0.065 Uiso 1 1 calc R U . . .
H13B H 0.5525 0.2552 0.2964 0.065 Uiso 1 1 calc R U . . .
C14 C 0.2575(5) 0.2130(2) 0.2215(3) 0.0617(12) Uani 1 1 d . . . . .
C15 C 0.2514(6) 0.2868(3) 0.2080(4) 0.0910(19) Uani 1 1 d . . . . .
H15A H 0.3509 0.3060 0.2365 0.136 Uiso 1 1 calc R U . . .
H15B H 0.2373 0.2956 0.1528 0.136 Uiso 1 1 calc R U . . .
H15C H 0.1622 0.3049 0.2263 0.136 Uiso 1 1 calc R U . . .
C16 C 0.1483(5) 0.1654(2) 0.1943(3) 0.0651(13) Uani 1 1 d . . . . .
H16 H 0.0469 0.1708 0.1604 0.078 Uiso 1 1 calc R U . . .
C17 C 0.2172(5) 0.1060(2) 0.2271(3) 0.0562(11) Uani 1 1 d . . . . .
C18 C 0.1487(6) 0.0389(3) 0.2149(3) 0.0715(14) Uani 1 1 d . . . . .
H18A H 0.0444 0.0405 0.1788 0.107 Uiso 1 1 calc R U . . .
H18B H 0.2202 0.0117 0.1936 0.107 Uiso 1 1 calc R U . . .
H18C H 0.1374 0.0214 0.2644 0.107 Uiso 1 1 calc R U . . .
C19 C 0.4431(5) -0.0637(2) 0.3603(3) 0.0495(10) Uani 1 1 d . . . . .
C20 C 0.6153(5) 0.10906(19) 0.5057(3) 0.0450(9) Uani 1 1 d . . . . .
C21 C 0.2520(6) -0.1555(2) 0.2819(3) 0.0651(13) Uani 1 1 d . . . . .
C22 C 0.1975(5) -0.1990(2) 0.4170(3) 0.0566(11) Uani 1 1 d . . . . .
N1 N 0.6720(4) 0.16881(16) 0.30464(19) 0.0471(8) Uani 1 1 d . . . . .
N2 N 0.9187(4) 0.12260(17) 0.3785(2) 0.0540(9) Uani 1 1 d . . . . .
N3 N 0.8457(4) 0.06323(16) 0.3643(2) 0.0547(9) Uani 1 1 d . . . . .
N4 N 0.5998(5) 0.12138(18) 0.1743(2) 0.0574(9) Uani 1 1 d . . . . .
N5 N 0.6084(5) 0.05906(18) 0.2049(2) 0.0634(10) Uani 1 1 d . . . . .
N6 N 0.3860(4) 0.18366(16) 0.2710(2) 0.0532(9) Uani 1 1 d . . . . .
N7 N 0.3646(4) 0.11728(17) 0.2758(2) 0.0519(9) Uani 1 1 d . . . . .
N8 N 0.5124(4) -0.01993(18) 0.3423(2) 0.0552(9) Uani 1 1 d . . . . .
N9 N 0.5865(4) 0.09602(17) 0.4394(2) 0.0505(8) Uani 1 1 d . . . . .
N10 N 0.2117(7) -0.1710(2) 0.2160(3) 0.0990(17) Uani 1 1 d . . . . .
N12 N 0.1238(5) -0.2393(2) 0.4386(3) 0.0816(13) Uani 1 1 d . . . . .
Ni1 Ni 0.59431(6) 0.07038(2) 0.32461(3) 0.04592(19) Uani 1 1 d . . . . .
Ni2 Ni 0.32215(6) -0.13198(2) 0.38802(3) 0.04610(19) Uani 1 1 d . . . . .
O1 O 0.053(3) 0.8874(10) 0.0237(9) 0.408(13) Uani 1 1 d . . . . .
O2 O 0.899(2) 0.8782(11) 0.0827(14) 0.53(2) 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'
Ni Ni 0.3393 1.1124 '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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 C1 N1 108.3(3) . . ?
N2 C1 H1A 110.0 . . ?
N1 C1 H1A 110.0 . . ?
N2 C1 H1B 110.0 . . ?
N1 C1 H1B 110.0 . . ?
H1A C1 H1B 108.4 . . ?
C4 C2 N2 106.0(4) . . ?
C4 C2 C3 132.4(4) . . ?
N2 C2 C3 121.5(4) . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4 C5 107.6(4) . . ?
C2 C4 H4 126.2 . . ?
C5 C4 H4 126.2 . . ?
N3 C5 C4 109.0(4) . . ?
N3 C5 C6 121.0(5) . . ?
C4 C5 C6 130.0(4) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N4 C7 N1 109.9(3) . . ?
N4 C7 H7A 109.7 . . ?
N1 C7 H7A 109.7 . . ?
N4 C7 H7B 109.7 . . ?
N1 C7 H7B 109.7 . . ?
H7A C7 H7B 108.2 . . ?
N4 C8 C10 105.7(4) . . ?
N4 C8 C9 123.9(5) . . ?
C10 C8 C9 130.4(5) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 C11 108.1(5) . . ?
C8 C10 H10 126.0 . . ?
C11 C10 H10 126.0 . . ?
N5 C11 C10 109.8(5) . . ?
N5 C11 C12 120.8(5) . . ?
C10 C11 C12 129.4(5) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N6 C13 N1 107.7(3) . . ?
N6 C13 H13A 110.2 . . ?
N1 C13 H13A 110.2 . . ?
N6 C13 H13B 110.2 . . ?
N1 C13 H13B 110.2 . . ?
H13A C13 H13B 108.5 . . ?
C16 C14 N6 106.5(4) . . ?
C16 C14 C15 131.6(4) . . ?
N6 C14 C15 121.9(4) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 C17 107.2(4) . . ?
C14 C16 H16 126.4 . . ?
C17 C16 H16 126.4 . . ?
N7 C17 C16 109.9(4) . . ?
N7 C17 C18 121.2(4) . . ?
C16 C17 C18 128.9(4) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N8 C19 Ni2 177.2(4) . . ?
N9 C20 Ni2 175.6(4) . 3_656 ?
N10 C21 Ni2 178.4(5) . . ?
N12 C22 Ni2 176.6(4) . . ?
C1 N1 C13 110.6(3) . . ?
C1 N1 C7 112.8(3) . . ?
C13 N1 C7 112.9(3) . . ?
C1 N1 Ni1 107.4(2) . . ?
C13 N1 Ni1 105.3(3) . . ?
C7 N1 Ni1 107.5(2) . . ?
N3 N2 C2 111.8(4) . . ?
N3 N2 C1 120.3(3) . . ?
C2 N2 C1 127.7(4) . . ?
C5 N3 N2 105.7(4) . . ?
C5 N3 Ni1 141.5(3) . . ?
N2 N3 Ni1 112.5(2) . . ?
C8 N4 N5 111.5(4) . . ?
C8 N4 C7 131.0(4) . . ?
N5 N4 C7 116.9(4) . . ?
C11 N5 N4 104.9(4) . . ?
C11 N5 Ni1 132.7(3) . . ?
N4 N5 Ni1 105.5(3) . . ?
C14 N6 N7 112.2(3) . . ?
C14 N6 C13 129.8(4) . . ?
N7 N6 C13 118.0(3) . . ?
C17 N7 N6 104.2(3) . . ?
C17 N7 Ni1 141.7(3) . . ?
N6 N7 Ni1 110.2(2) . . ?
C19 N8 Ni1 164.9(3) . . ?
C20 N9 Ni1 166.3(3) . . ?
N8 Ni1 N9 89.85(15) . . ?
N8 Ni1 N3 104.14(15) . . ?
N9 Ni1 N3 87.43(14) . . ?
N8 Ni1 N5 98.48(15) . . ?
N9 Ni1 N5 171.54(14) . . ?
N3 Ni1 N5 91.96(16) . . ?
N8 Ni1 N7 99.10(16) . . ?
N9 Ni1 N7 92.29(14) . . ?
N3 Ni1 N7 156.76(14) . . ?
N5 Ni1 N7 84.94(15) . . ?
N8 Ni1 N1 177.62(13) . . ?
N9 Ni1 N1 89.81(14) . . ?
N3 Ni1 N1 78.20(13) . . ?
N5 Ni1 N1 81.81(14) . . ?
N7 Ni1 N1 78.55(14) . . ?
C19 Ni2 C20 91.16(18) . 3_656 ?
C19 Ni2 C21 90.3(2) . . ?
C20 Ni2 C21 178.0(2) 3_656 . ?
C19 Ni2 C22 178.52(19) . . ?
C20 Ni2 C22 88.07(18) 3_656 . ?
C21 Ni2 C22 90.4(2) . . ?
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
C1 N2 1.463(5) . ?
C1 N1 1.479(5) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 C4 1.361(7) . ?
C2 N2 1.371(6) . ?
C2 C3 1.502(7) . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 C5 1.412(7) . ?
C4 H4 0.9300 . ?
C5 N3 1.354(5) . ?
C5 C6 1.497(7) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 N4 1.460(6) . ?
C7 N1 1.493(5) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 N4 1.366(6) . ?
C8 C10 1.373(7) . ?
C8 C9 1.502(7) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 C11 1.386(7) . ?
C10 H10 0.9300 . ?
C11 N5 1.358(6) . ?
C11 C12 1.494(7) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 N6 1.462(5) . ?
C13 N1 1.482(5) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 C16 1.354(7) . ?
C14 N6 1.364(5) . ?
C14 C15 1.531(7) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 C17 1.415(7) . ?
C16 H16 0.9300 . ?
C17 N7 1.359(5) . ?
C17 C18 1.490(7) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 N8 1.156(5) . ?
C19 Ni2 1.865(5) . ?
C20 N9 1.157(5) . ?
C20 Ni2 1.866(5) 3_656 ?
C21 N10 1.165(6) . ?
C21 Ni2 1.870(6) . ?
C22 N12 1.151(6) . ?
C22 Ni2 1.874(5) . ?
N1 Ni1 2.178(4) . ?
N2 N3 1.364(5) . ?
N3 Ni1 2.087(4) . ?
N4 N5 1.382(5) . ?
N5 Ni1 2.130(5) . ?
N6 N7 1.380(5) . ?
N7 Ni1 2.162(4) . ?
N8 Ni1 2.028(5) . ?
N9 Ni1 2.084(4) . ?
Ni2 C20 1.866(5) 3_656 ?
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
N2 C2 C4 C5 0.7(6) . . . . ?
C3 C2 C4 C5 177.4(5) . . . . ?
C2 C4 C5 N3 -0.8(6) . . . . ?
C2 C4 C5 C6 176.1(5) . . . . ?
N4 C8 C10 C11 0.2(6) . . . . ?
C9 C8 C10 C11 -178.7(6) . . . . ?
C8 C10 C11 N5 -0.4(6) . . . . ?
C8 C10 C11 C12 -177.4(6) . . . . ?
N6 C14 C16 C17 -1.8(5) . . . . ?
C15 C14 C16 C17 -178.9(5) . . . . ?
C14 C16 C17 N7 1.9(6) . . . . ?
C14 C16 C17 C18 -178.7(5) . . . . ?
N2 C1 N1 C13 152.3(3) . . . . ?
N2 C1 N1 C7 -80.2(4) . . . . ?
N2 C1 N1 Ni1 37.9(4) . . . . ?
N6 C13 N1 C1 -162.9(3) . . . . ?
N6 C13 N1 C7 69.6(4) . . . . ?
N6 C13 N1 Ni1 -47.3(4) . . . . ?
N4 C7 N1 C1 143.2(4) . . . . ?
N4 C7 N1 C13 -90.5(4) . . . . ?
N4 C7 N1 Ni1 25.1(4) . . . . ?
C4 C2 N2 N3 -0.4(5) . . . . ?
C3 C2 N2 N3 -177.5(4) . . . . ?
C4 C2 N2 C1 174.1(4) . . . . ?
C3 C2 N2 C1 -3.1(7) . . . . ?
N1 C1 N2 N3 -26.7(5) . . . . ?
N1 C1 N2 C2 159.3(4) . . . . ?
C4 C5 N3 N2 0.6(5) . . . . ?
C6 C5 N3 N2 -176.7(4) . . . . ?
C4 C5 N3 Ni1 -172.0(4) . . . . ?
C6 C5 N3 Ni1 10.8(8) . . . . ?
C2 N2 N3 C5 -0.1(5) . . . . ?
C1 N2 N3 C5 -175.1(4) . . . . ?
C2 N2 N3 Ni1 174.9(3) . . . . ?
C1 N2 N3 Ni1 -0.1(5) . . . . ?
C10 C8 N4 N5 0.0(6) . . . . ?
C9 C8 N4 N5 179.1(5) . . . . ?
C10 C8 N4 C7 170.4(5) . . . . ?
C9 C8 N4 C7 -10.6(8) . . . . ?
N1 C7 N4 C8 140.9(5) . . . . ?
N1 C7 N4 N5 -49.3(5) . . . . ?
C10 C11 N5 N4 0.4(6) . . . . ?
C12 C11 N5 N4 177.7(5) . . . . ?
C10 C11 N5 Ni1 129.0(4) . . . . ?
C12 C11 N5 Ni1 -53.8(7) . . . . ?
C8 N4 N5 C11 -0.3(5) . . . . ?
C7 N4 N5 C11 -172.1(4) . . . . ?
C8 N4 N5 Ni1 -143.7(3) . . . . ?
C7 N4 N5 Ni1 44.5(4) . . . . ?
C16 C14 N6 N7 1.1(5) . . . . ?
C15 C14 N6 N7 178.5(5) . . . . ?
C16 C14 N6 C13 179.1(4) . . . . ?
C15 C14 N6 C13 -3.5(8) . . . . ?
N1 C13 N6 C14 -134.1(5) . . . . ?
N1 C13 N6 N7 43.8(5) . . . . ?
C16 C17 N7 N6 -1.2(5) . . . . ?
C18 C17 N7 N6 179.3(4) . . . . ?
C16 C17 N7 Ni1 -154.5(4) . . . . ?
C18 C17 N7 Ni1 26.1(7) . . . . ?
C14 N6 N7 C17 0.1(5) . . . . ?
C13 N6 N7 C17 -178.1(4) . . . . ?
C14 N6 N7 Ni1 162.8(3) . . . . ?
C13 N6 N7 Ni1 -15.4(4) . . . . ?
