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#$Date: 2024-09-06 02:10:31 +0300 (Fri, 06 Sep 2024) $
#$Revision: 294415 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/33/7133392.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_7133392
loop_
_publ_author_name
'Potempa, Kinga'
'Paliwoda, Damian'
'Jarzembska, Katarzyna N.'
'Kamiński, Radosław'
'Krówczyński, Adam'
'Borowski, Patryk'
'Hanfland, Michael'
_publ_section_title
;
 Pressure-induced single-crystal-to-single-crystal nitrite ligand
 isomerisation accompanied by a piezochromic effect.
;
_journal_issue                   69
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              9194
_journal_page_last               9197
_journal_paper_doi               10.1039/d4cc02898h
_journal_volume                  60
_journal_year                    2024
_chemical_formula_moiety         'C15 H16 N6 Ni O4'
_chemical_formula_sum            'C15 H16 N6 Ni O4'
_chemical_formula_weight         403.05
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2024-04-19
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-05-02 deposited with the CCDC.	2024-07-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 110.52(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.385(3)
_cell_length_b                   9.559(2)
_cell_length_c                   13.218(3)
_cell_measurement_reflns_used    408
_cell_measurement_temperature    293
_cell_measurement_theta_max      19.2940
_cell_measurement_theta_min      1.6200
_cell_volume                     1583.9(7)
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_diffrn_ambient_temperature      293
_diffrn_detector_area_resol_mean 13.3333
_diffrn_measured_fraction_theta_full 0.532
_diffrn_measured_fraction_theta_max 0.296
_diffrn_measurement_device_type
'esperanto CrysAlisPro umported from ESRF ID15B beamline'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.40965
_diffrn_reflns_av_R_equivalents  0.0258
_diffrn_reflns_av_unetI/netI     0.0536
_diffrn_reflns_Laue_measured_fraction_full 0.532
_diffrn_reflns_Laue_measured_fraction_max 0.296
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            2036
_diffrn_reflns_point_group_measured_fraction_full 0.418
_diffrn_reflns_point_group_measured_fraction_max 0.221
_diffrn_reflns_theta_full        14.229
_diffrn_reflns_theta_max         21.245
_diffrn_reflns_theta_min         1.631
_diffrn_source                   synchrotron
_exptl_absorpt_coefficient_mu    0.292
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.70548
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            piezochromic
_exptl_crystal_density_diffrn    1.690
_exptl_crystal_description       plate
_exptl_crystal_F_000             832
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.713
_refine_diff_density_min         -0.896
_refine_diff_density_rms         0.078
_refine_ls_abs_structure_details
;
 Flack x determined using 538 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.41(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     249
_refine_ls_number_reflns         2024
_refine_ls_number_restraints     229
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0632
_refine_ls_R_factor_gt           0.0550
_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)+(0.0970P)²+2.2305P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1506
_refine_ls_wR_factor_ref         0.1598
_reflns_Friedel_coverage         0.488
_reflns_Friedel_fraction_full    0.304
_reflns_Friedel_fraction_max     0.145
_reflns_number_gt                1736
_reflns_number_total             2024
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4cc02898h2.cif
_cod_data_source_block           Ni-diONO-03-I
_cod_depositor_comments
'Adding full bibliography for 7133389--7133407.cif.'
_cod_database_code               7133392
_shelx_shelxl_version_number     2018/3
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Shared sites
{C7A, C7B}
{C9A, C9B}
3. Restrained distances
 Ni1-O3A \\sim Ni1-O3B
 with sigma of 0.02
 O3A-N2A \\sim O3B-N2B
 with sigma of 0.02
 O4A-N2A \\sim O4B-N2B
 with sigma of 0.02
 Ni1-N2A \\sim Ni1-N2B
 with sigma of 0.04
 O3A-O4A \\sim O3B-O4B
 with sigma of 0.04
4. Uiso/Uaniso restraints and constraints
C8B \\sim C8A: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002 within 2A
O3B \\sim O3A: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002 within 2A
N2A \\sim N2B: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002 within 2A
O4A \\sim O4B: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002 within 2A
O3B \\sim N2B \\sim O4B: within 2A with sigma of 0.001 and sigma for terminal
atoms of 0.002 within 2A
N3 \\sim C1 \\sim C2 \\sim C3 \\sim C4 \\sim C5: within 2A with sigma of 0.001
and sigma for terminal atoms of 0.002 within 2A
N6 \\sim C11 \\sim C12 \\sim C13 \\sim C14 \\sim C15: within 2A with sigma of
0.001 and sigma for terminal atoms of 0.002 within 2A
O2 \\sim N1 \\sim O1: within 2A with sigma of 0.01 and sigma for terminal atoms
of 0.02 within 2A
Uanis(O1) \\sim Ueq, Uanis(O2) \\sim Ueq, Uanis(N1) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(O3A) \\sim Ueq, Uanis(O4A) \\sim Ueq, Uanis(N2A) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(C8B) \\sim Ueq, Uanis(C9A) \\sim Ueq, Uanis(C8A) \\sim Ueq, Uanis(C7A)
\\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(O3B) \\sim Ueq, Uanis(N2B) \\sim Ueq, Uanis(O4B) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(N4) \\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(N5) \\sim Ueq, Uanis(C10) \\sim
Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C7A) = Uanis(C7B)
Uanis(C9A) = Uanis(C9B)
5. Others
 Sof(C7B)=Sof(H7BA)=Sof(H7BB)=Sof(C8B)=Sof(H8BA)=Sof(H8BB)=Sof(C9B)=Sof(H9BA)=
 Sof(H9BB)=1-FVAR(1)
 Sof(C7A)=Sof(H7AA)=Sof(H7AB)=Sof(C8A)=Sof(H8AA)=Sof(H8AB)=Sof(C9A)=Sof(H9AA)=
 Sof(H9AB)=FVAR(1)
 Sof(O3B)=Sof(O4B)=Sof(N2B)=1-FVAR(2)
 Sof(O3A)=Sof(O4A)=Sof(N2A)=FVAR(2)
6.a Secondary CH2 refined with riding coordinates:
 C7A(H7AA,H7AB), C8A(H8AA,H8AB), C9A(H9AA,H9AB), C7B(H7BA,H7BB), C8B(H8BA,
 H8BB), C9B(H9BA,H9BB)
6.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C12(H12), C13(H13), C14(H14), C15(H15),
 C6(H6), C10(H10)
6.c Fitted hexagon refined as free rotating group:
 N3(C1,C2,C3,C4,C5), N6(C11,C12,C13,C14,C15)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_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'
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 0.4993(3) 0.28758(7) 0.2568(2) 0.0294(2) Uani 1 1 d D . . . .
O1 O 0.3592(10) 0.2666(14) 0.2898(9) 0.0372(19) Uani 1 1 d . U . . .
O2 O 0.2534(15) 0.336(2) 0.3607(15) 0.077(4) Uani 1 1 d . U . . .
N1 N 0.3359(15) 0.353(2) 0.3441(14) 0.051(3) Uani 1 1 d . U . . .
O3A O 0.6346(12) 0.2607(17) 0.2234(11) 0.043(2) Uani 0.932(13) 1 d D U P A 3
O4A O 0.7464(12) 0.3321(16) 0.1514(11) 0.048(2) Uani 0.932(13) 1 d D U P A 3
N2A N 0.6638(15) 0.3540(18) 0.1652(14) 0.044(2) Uani 0.932(13) 1 d D U P A 3
O3B O 0.642(5) 0.322(10) 0.240(8) 0.043(2) Uani 0.068(13) 1 d D U P A 4
O4B O 0.755(8) 0.273(12) 0.164(10) 0.046(2) Uani 0.068(13) 1 d D U P A 4
N2B N 0.684(7) 0.231(9) 0.193(10) 0.044(2) Uani 0.068(13) 1 d D U P A 4
N3 N 0.4233(5) 0.1610(7) 0.1207(4) 0.0337(12) Uani 1 1 d G U . . .
C1 C 0.4196(6) 0.0157(7) 0.1168(4) 0.0367(12) Uani 1 1 d G U . . .
H1 H 0.445228 -0.036028 0.180278 0.044 Uiso 1 1 calc R U . . .
C2 C 0.3778(7) -0.0523(5) 0.0179(5) 0.0383(12) Uani 1 1 d G U . . .
H2 H 0.375314 -0.149526 0.015203 0.046 Uiso 1 1 calc R U . . .
C3 C 0.3395(8) 0.0250(7) -0.0771(4) 0.0381(12) Uani 1 1 d G U . . .
H3 H 0.311485 -0.020524 -0.143241 0.046 Uiso 1 1 calc R U . . .
C4 C 0.3432(8) 0.1703(7) -0.0731(4) 0.0365(12) Uani 1 1 d G U . . .
H4 H 0.317568 0.221976 -0.136612 0.044 Uiso 1 1 calc R U . . .
C5 C 0.3850(6) 0.2383(5) 0.0258(5) 0.0346(12) Uani 1 1 d G U . . .
N4 N 0.4374(11) 0.4330(14) 0.1432(10) 0.037(3) Uani 1 1 d . U . . .
N5 N 0.5623(9) 0.4370(13) 0.3778(9) 0.029(2) Uani 1 1 d . U . . .
N6 N 0.5747(5) 0.1578(7) 0.3925(4) 0.0360(12) Uani 1 1 d G U . . .
C11 C 0.6087(6) 0.2434(6) 0.4832(5) 0.0369(12) Uani 1 1 d G U . . .
C12 C 0.6550(8) 0.1847(7) 0.5853(4) 0.0383(12) Uani 1 1 d G U . . .
H12 H 0.677780 0.241924 0.645977 0.046 Uiso 1 1 calc R U . . .
C13 C 0.6672(8) 0.0405(7) 0.5966(4) 0.0394(12) Uani 1 1 d G U . . .
H13 H 0.698129 0.001225 0.664848 0.047 Uiso 1 1 calc R U . . .
C14 C 0.6331(7) -0.0451(6) 0.5058(5) 0.0391(13) Uani 1 1 d G U . . .
H14 H 0.641284 -0.141560 0.513378 0.047 Uiso 1 1 calc R U . . .
C15 C 0.5869(5) 0.0136(7) 0.4038(4) 0.0384(12) Uani 1 1 d G U . . .
H15 H 0.564089 -0.043645 0.343038 0.046 Uiso 1 1 calc R U . . .
C6 C 0.3991(15) 0.3905(19) 0.0483(13) 0.055(4) Uani 1 1 d . U . . .
H6 H 0.379271 0.454166 -0.008535 0.066 Uiso 1 1 calc R U . . .
C7A C 0.4374(13) 0.5873(16) 0.1545(12) 0.044(3) Uani 0.38(4) 1 d . U P B 1
H7AA H 0.495767 0.625972 0.135963 0.052 Uiso 0.38(4) 1 calc R U P B 1
H7AB H 0.371388 0.624289 0.103575 0.052 Uiso 0.38(4) 1 calc R U P B 1
C8A C 0.447(3) 0.630(3) 0.255(2) 0.038(2) Uani 0.38(4) 1 d . U P B 1
H8AA H 0.384961 0.595998 0.269251 0.046 Uiso 0.38(4) 1 calc R U P B 1
H8AB H 0.443100 0.731046 0.253833 0.046 Uiso 0.38(4) 1 calc R U P B 1
C9A C 0.5481(14) 0.5884(17) 0.3563(13) 0.047(3) Uani 0.38(4) 1 d . U P B 1
H9AA H 0.611309 0.624559 0.345569 0.057 Uiso 0.38(4) 1 calc R U P B 1
H9AB H 0.542606 0.633866 0.419785 0.057 Uiso 0.38(4) 1 calc R U P B 1
C7B C 0.4374(13) 0.5873(16) 0.1545(12) 0.044(3) Uani 0.62(4) 1 d . . P B 2
H7BA H 0.432893 0.631233 0.086839 0.052 Uiso 0.62(4) 1 calc R U P B 2
H7BB H 0.376017 0.616428 0.172124 0.052 Uiso 0.62(4) 1 calc R U P B 2
C8B C 0.5358(16) 0.6308(18) 0.2404(14) 0.038(2) Uani 0.62(4) 1 d . U P B 2
H8BA H 0.540897 0.731867 0.237961 0.045 Uiso 0.62(4) 1 calc R U P B 2
H8BB H 0.595711 0.592375 0.224313 0.045 Uiso 0.62(4) 1 calc R U P B 2
C9B C 0.5481(14) 0.5884(17) 0.3563(13) 0.047(3) Uani 0.62(4) 1 d . . P B 2
H9BA H 0.609050 0.637180 0.406158 0.057 Uiso 0.62(4) 1 calc R U P B 2
H9BB H 0.485273 0.618930 0.370789 0.057 Uiso 0.62(4) 1 calc R U P B 2
C10 C 0.6079(11) 0.3854(12) 0.4707(8) 0.029(2) Uani 1 1 d . U . . .
H10 H 0.640487 0.443204 0.529671 0.035 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C -0.0011 0.0005 '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 -0.0016 0.0010 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.1705 0.4035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O -0.0014 0.0018 '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
O1 Ni1 N3 85.5(4) . . ?
O1 Ni1 N5 93.3(4) . . ?
O1 Ni1 N6 87.9(5) . . ?
O3A Ni1 O1 167.1(3) . . ?
O3A Ni1 N3 86.7(5) . . ?
O3A Ni1 N5 95.9(6) . . ?
O3A Ni1 N6 85.0(5) . . ?
O3B Ni1 O1 173(2) . . ?
O3B Ni1 N3 101(2) . . ?
O3B Ni1 N5 80(2) . . ?
O3B Ni1 N6 90(3) . . ?
N3 Ni1 N6 109.23(14) . . ?
N4 Ni1 O1 93.3(6) . . ?
N4 Ni1 O3A 95.3(6) . . ?
N4 Ni1 O3B 88(3) . . ?
N4 Ni1 N3 79.0(5) . . ?
N4 Ni1 N5 92.8(2) . . ?
N4 Ni1 N6 171.7(5) . . ?
N5 Ni1 N3 171.7(4) . . ?
N5 Ni1 N6 78.9(4) . . ?
N1 O1 Ni1 120.0(15) . . ?
O1 N1 O2 117(2) . . ?
N2A O3A Ni1 120.7(15) . . ?
O4A N2A O3A 116.5(19) . . ?
N2B O3B Ni1 122(4) . . ?
O4B N2B O3B 117(5) . . ?
C1 N3 Ni1 127.3(4) . . ?
C1 N3 C5 120.0 . . ?
C5 N3 Ni1 112.3(3) . . ?
N3 C1 H1 120.0 . . ?
N3 C1 C2 120.0 . . ?
C2 C1 H1 120.0 . . ?
C1 C2 H2 120.0 . . ?
C3 C2 C1 120.0 . . ?
C3 C2 H2 120.0 . . ?
C2 C3 H3 120.0 . . ?
C4 C3 C2 120.0 . . ?
C4 C3 H3 120.0 . . ?
C3 C4 H4 120.0 . . ?
C5 C4 C3 120.0 . . ?
C5 C4 H4 120.0 . . ?
N3 C5 C6 111.1(7) . . ?
C4 C5 N3 120.0 . . ?
C4 C5 C6 128.9(7) . . ?
C6 N4 Ni1 116.4(12) . . ?
C6 N4 C7A 114.3(13) . . ?
C6 N4 C7B 114.3(13) . . ?
C7A N4 Ni1 129.1(10) . . ?
C7B N4 Ni1 129.1(10) . . ?
C9A N5 Ni1 122.3(9) . . ?
C9B N5 Ni1 122.3(9) . . ?
C10 N5 Ni1 113.9(10) . . ?
C10 N5 C9A 123.8(13) . . ?
C10 N5 C9B 123.8(13) . . ?
C11 N6 Ni1 107.5(4) . . ?
C11 N6 C15 120.0 . . ?
C15 N6 Ni1 132.3(4) . . ?
N6 C11 C12 120.0 . . ?
C10 C11 N6 119.6(6) . . ?
C10 C11 C12 120.0(6) . . ?
C11 C12 H12 120.0 . . ?
C11 C12 C13 120.0 . . ?
C13 C12 H12 120.0 . . ?
C12 C13 H13 120.0 . . ?
C12 C13 C14 120.0 . . ?
C14 C13 H13 120.0 . . ?
C13 C14 H14 120.0 . . ?
C15 C14 C13 120.0 . . ?
C15 C14 H14 120.0 . . ?
N6 C15 H15 120.0 . . ?
C14 C15 N6 120.0 . . ?
C14 C15 H15 120.0 . . ?
C5 C6 H6 120.0 . . ?
N4 C6 C5 120.0(13) . . ?
N4 C6 H6 120.0 . . ?
N4 C7A H7AA 108.9 . . ?
N4 C7A H7AB 108.9 . . ?
H7AA C7A H7AB 107.8 . . ?
C8A C7A N4 113.2(17) . . ?
C8A C7A H7AA 108.9 . . ?
C8A C7A H7AB 108.9 . . ?
C7A C8A H8AA 107.0 . . ?
C7A C8A H8AB 107.0 . . ?
C7A C8A C9A 121(2) . . ?
H8AA C8A H8AB 106.8 . . ?
C9A C8A H8AA 107.0 . . ?
C9A C8A H8AB 107.0 . . ?
N5 C9A C8A 115.0(17) . . ?
N5 C9A H9AA 108.5 . . ?
N5 C9A H9AB 108.5 . . ?
C8A C9A H9AA 108.5 . . ?
C8A C9A H9AB 108.5 . . ?
H9AA C9A H9AB 107.5 . . ?
N4 C7B H7BA 109.9 . . ?
N4 C7B H7BB 109.9 . . ?
H7BA C7B H7BB 108.3 . . ?
C8B C7B N4 109.1(14) . . ?
C8B C7B H7BA 109.9 . . ?
C8B C7B H7BB 109.9 . . ?
C7B C8B H8BA 108.1 . . ?
C7B C8B H8BB 108.1 . . ?
C7B C8B C9B 116.7(15) . . ?
H8BA C8B H8BB 107.3 . . ?
C9B C8B H8BA 108.1 . . ?
C9B C8B H8BB 108.1 . . ?
N5 C9B C8B 114.3(13) . . ?
N5 C9B H9BA 108.7 . . ?
N5 C9B H9BB 108.7 . . ?
C8B C9B H9BA 108.7 . . ?
C8B C9B H9BB 108.7 . . ?
H9BA C9B H9BB 107.6 . . ?
N5 C10 C11 119.0(10) . . ?
N5 C10 H10 120.5 . . ?
C11 C10 H10 120.5 . . ?
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
Ni1 O1 2.079(14) . ?
Ni1 O3A 2.025(16) . ?
Ni1 O3B 2.02(3) . ?
Ni1 N3 2.110(5) . ?
Ni1 N4 2.001(12) . ?
Ni1 N5 2.089(11) . ?
Ni1 N6 2.122(5) . ?
O1 N1 1.21(2) . ?
O2 N1 1.21(3) . ?
O3A N2A 1.32(2) . ?
O4A N2A 1.20(2) . ?
O3B N2B 1.32(3) . ?
O4B N2B 1.20(3) . ?
N3 C1 1.3900 . ?
N3 C5 1.3900 . ?
C1 H1 0.9300 . ?
C1 C2 1.3900 . ?
C2 H2 0.9300 . ?
C2 C3 1.3900 . ?
C3 H3 0.9300 . ?
C3 C4 1.3900 . ?
C4 H4 0.9300 . ?
C4 C5 1.3900 . ?
C5 C6 1.484(19) . ?
N4 C6 1.25(2) . ?
N4 C7A 1.48(2) . ?
N4 C7B 1.48(2) . ?
N5 C9A 1.47(2) . ?
N5 C9B 1.47(2) . ?
N5 C10 1.265(15) . ?
N6 C11 1.3900 . ?
N6 C15 1.3900 . ?
C11 C12 1.3900 . ?
C11 C10 1.367(13) . ?
C12 H12 0.9300 . ?
C12 C13 1.3900 . ?
C13 H13 0.9300 . ?
C13 C14 1.3900 . ?
C14 H14 0.9300 . ?
C14 C15 1.3900 . ?
C15 H15 0.9300 . ?
C6 H6 0.9300 . ?
C7A H7AA 0.9700 . ?
C7A H7AB 0.9700 . ?
C7A C8A 1.36(3) . ?
C8A H8AA 0.9700 . ?
C8A H8AB 0.9700 . ?
C8A C9A 1.58(4) . ?
C9A H9AA 0.9700 . ?
C9A H9AB 0.9700 . ?
C7B H7BA 0.9700 . ?
C7B H7BB 0.9700 . ?
C7B C8B 1.47(2) . ?
C8B H8BA 0.9700 . ?
C8B H8BB 0.9700 . ?
C8B C9B 1.54(2) . ?
C9B H9BA 0.9700 . ?
C9B H9BB 0.9700 . ?
C10 H10 0.9300 . ?
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
Ni1 O1 N1 O2 179.9(13) . . . . ?
Ni1 O3A N2A O4A 178.1(11) . . . . ?
Ni1 O3B N2B O4B 163(11) . . . . ?
Ni1 N3 C1 C2 -171.8(7) . . . . ?
Ni1 N3 C5 C4 172.9(6) . . . . ?
Ni1 N3 C5 C6 -5.6(10) . . . . ?
Ni1 N4 C6 C5 10(2) . . . . ?
Ni1 N4 C7A C8A -24(3) . . . . ?
Ni1 N4 C7B C8B 33(2) . . . . ?
Ni1 N5 C9A C8A 25(2) . . . . ?
Ni1 N5 C9B C8B -29(2) . . . . ?
Ni1 N5 C10 C11 -2.0(18) . . . . ?
Ni1 N6 C11 C12 175.8(6) . . . . ?
Ni1 N6 C11 C10 -11.8(9) . . . . ?
Ni1 N6 C15 C14 -174.5(8) . . . . ?
N3 C1 C2 C3 0.0 . . . . ?
N3 C5 C6 N4 -2(2) . . . . ?
C1 N3 C5 C4 0.0 . . . . ?
C1 N3 C5 C6 -178.5(10) . . . . ?
C1 C2 C3 C4 0.0 . . . . ?
C2 C3 C4 C5 0.0 . . . . ?
C3 C4 C5 N3 0.0 . . . . ?
C3 C4 C5 C6 178.2(12) . . . . ?
C4 C5 C6 N4 179.2(14) . . . . ?
C5 N3 C1 C2 0.0 . . . . ?
N4 C7A C8A C9A 60(3) . . . . ?
N4 C7B C8B C9B -68(2) . . . . ?
N6 C11 C12 C13 0.0 . . . . ?
N6 C11 C10 N5 10.0(18) . . . . ?
C11 N6 C15 C14 0.0 . . . . ?
C11 C12 C13 C14 0.0 . . . . ?
C12 C11 C10 N5 -177.6(11) . . . . ?
C12 C13 C14 C15 0.0 . . . . ?
C13 C14 C15 N6 0.0 . . . . ?
C15 N6 C11 C12 0.0 . . . . ?
C15 N6 C11 C10 172.4(10) . . . . ?
C6 N4 C7A C8A 161(2) . . . . ?
C6 N4 C7B C8B -142.0(18) . . . . ?
C7A N4 C6 C5 -174.4(15) . . . . ?
C7A C8A C9A N5 -62(3) . . . . ?
C9A N5 C10 C11 174.3(14) . . . . ?
C7B N4 C6 C5 -174.4(15) . . . . ?
C7B C8B C9B N5 69(2) . . . . ?
C9B N5 C10 C11 174.3(14) . . . . ?
C10 N5 C9A C8A -151.5(19) . . . . ?
C10 N5 C9B C8B 155.3(15) . . . . ?
C10 C11 C12 C13 -172.4(10) . . . . ?
