#------------------------------------------------------------------------------
#$Date: 2024-09-06 02:10:31 +0300 (Fri, 06 Sep 2024) $
#$Revision: 294415 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/33/7133398.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_7133398
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                 108.56(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.836(3)
_cell_length_b                   9.391(2)
_cell_length_c                   12.908(3)
_cell_measurement_reflns_used    274
_cell_measurement_temperature    293
_cell_measurement_theta_max      16.4010
_cell_measurement_theta_min      1.6790
_cell_volume                     1475.0(6)
_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 0.537
_diffrn_measured_fraction_theta_max 0.300
_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  0.0254
_diffrn_reflns_av_unetI/netI     0.0526
_diffrn_reflns_Laue_measured_fraction_full 0.537
_diffrn_reflns_Laue_measured_fraction_max 0.300
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            1889
_diffrn_reflns_point_group_measured_fraction_full 0.418
_diffrn_reflns_point_group_measured_fraction_max 0.222
_diffrn_reflns_theta_full        14.229
_diffrn_reflns_theta_max         21.184
_diffrn_reflns_theta_min         1.680
_diffrn_source                   synchrotron
_exptl_absorpt_coefficient_mu    0.313
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.94093
_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    1.815
_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         0.654
_refine_diff_density_min         -0.591
_refine_diff_density_rms         0.083
_refine_ls_abs_structure_details
;
 Flack x determined using 360 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.36(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     277
_refine_ls_number_reflns         1882
_refine_ls_number_restraints     246
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.1040
_refine_ls_R_factor_gt           0.0793
_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)+(0.1611P)²+2.5743P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2292
_refine_ls_wR_factor_ref         0.2569
_reflns_Friedel_coverage         0.477
_reflns_Friedel_fraction_full    0.298
_reflns_Friedel_fraction_max     0.144
_reflns_number_gt                1295
_reflns_number_total             1882
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4cc02898h2.cif
_cod_data_source_block           Ni-diONO-06-I
_cod_depositor_comments
'Adding full bibliography for 7133389--7133407.cif.'
_cod_original_cell_volume        1475.1(6)
_cod_database_code               7133398
_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
 Ni1-O1A \\sim Ni1-O1B
 with sigma of 0.02
 O1A-N1A \\sim O1B-N1B
 with sigma of 0.02
 O2A-N1A \\sim O2B-N1B
 with sigma of 0.02
 Ni1-N1A \\sim Ni1-N1B
 with sigma of 0.04
 O1A-O2A \\sim O1B-O2B
 with sigma of 0.04
4. Uiso/Uaniso restraints and constraints
C8A \\sim C8B: 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
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
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
O1B \\sim O1A: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002 within 2A
N1A \\sim N1B: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002 within 2A
O2A \\sim O2B: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002 within 2A
Uanis(O1A) \\sim Ueq, Uanis(O2A) \\sim Ueq, Uanis(N1A) \\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(C9A) \\sim Ueq, Uanis(C8A) \\sim Ueq, Uanis(C7A) \\sim Ueq, Uanis(C8B)
\\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C6) \\sim Ueq, Uanis(N4) \\sim Ueq, Uanis(N5) \\sim Ueq, Uanis(C10) \\sim
Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
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(O1B) \\sim Ueq, Uanis(N1B) \\sim Ueq, Uanis(O2B) \\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)
 Sof(O1B)=Sof(O2B)=Sof(N1B)=1-FVAR(3)
 Sof(O1A)=Sof(O2A)=Sof(N1A)=FVAR(3)
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 0.4995(3) 0.28991(13) 0.2577(3) 0.0598(6) Uani 1 1 d D . . . .
O1A O 0.3568(14) 0.258(2) 0.2947(16) 0.055(4) Uani 0.85(2) 1 d D U P A 3
O2A O 0.2543(19) 0.329(2) 0.3624(19) 0.084(6) Uani 0.85(2) 1 d D U P A 3
N1A N 0.3372(13) 0.3427(15) 0.3460(14) 0.045(3) Uani 0.85(2) 1 d D U P A 3
O1B O 0.363(5) 0.325(7) 0.303(7) 0.055(4) Uani 0.15(2) 1 d D U P A 4
O2B O 0.239(5) 0.228(9) 0.308(9) 0.084(6) Uani 0.15(2) 1 d D U P A 4
N1B N 0.333(5) 0.234(8) 0.341(6) 0.045(3) Uani 0.15(2) 1 d D U P A 4
O3A O 0.6363(17) 0.269(2) 0.2306(17) 0.063(5) Uani 0.834(18) 1 d D U P A 5
O4A O 0.7506(16) 0.342(3) 0.146(2) 0.086(6) Uani 0.834(18) 1 d D U P A 5
N2A N 0.671(2) 0.389(3) 0.168(3) 0.103(8) Uani 0.834(18) 1 d D U P A 5
O3B O 0.628(3) 0.394(5) 0.255(5) 0.063(5) Uani 0.166(18) 1 d D U P A 6
O4B O 0.718(7) 0.240(9) 0.189(9) 0.086(6) Uani 0.166(18) 1 d D U P A 6
N2B N 0.670(8) 0.352(11) 0.160(8) 0.103(8) Uani 0.166(18) 1 d D U P A 6
N3 N 0.4223(10) 0.1530(13) 0.1226(7) 0.065(2) Uani 1 1 d G U . . .
C1 C 0.4185(11) 0.0055(13) 0.1126(9) 0.066(2) Uani 1 1 d G U . . .
H1 H 0.442999 -0.051381 0.174620 0.079 Uiso 1 1 calc R U . . .
C2 C 0.3780(12) -0.0569(10) 0.0099(11) 0.066(2) Uani 1 1 d G U . . .
H2 H 0.375372 -0.155502 0.003212 0.079 Uiso 1 1 calc R U . . .
C3 C 0.3413(15) 0.0282(13) -0.0828(8) 0.066(2) Uani 1 1 d G U . . .
H3 H 0.314203 -0.013547 -0.151471 0.079 Uiso 1 1 calc R U . . .
C4 C 0.3452(14) 0.1756(13) -0.0727(8) 0.065(2) Uani 1 1 d G U . . .
H4 H 0.320661 0.232530 -0.134748 0.078 Uiso 1 1 calc R U . . .
C5 C 0.3857(10) 0.2380(10) 0.0300(9) 0.065(2) Uani 1 1 d G U . . .
N4 N 0.4325(16) 0.436(2) 0.1372(19) 0.066(5) Uani 1 1 d . U . . .
N5 N 0.5607(11) 0.4410(17) 0.3745(13) 0.046(3) Uani 1 1 d . U . . .
N6 N 0.5723(8) 0.1613(12) 0.3951(8) 0.062(2) Uani 1 1 d G U . . .
C11 C 0.6080(9) 0.2418(9) 0.4902(10) 0.061(2) Uani 1 1 d G U . . .
C12 C 0.6557(12) 0.1752(12) 0.5903(8) 0.062(2) Uani 1 1 d G U . . .
H12 H 0.679549 0.229046 0.653987 0.074 Uiso 1 1 calc R U . . .
C13 C 0.6676(13) 0.0280(12) 0.5953(8) 0.062(2) Uani 1 1 d G U . . .
H13 H 0.699417 -0.016638 0.662256 0.075 Uiso 1 1 calc R U . . .
C14 C 0.6318(11) -0.0526(9) 0.5001(10) 0.063(2) Uani 1 1 d G U . . .
H14 H 0.639812 -0.151071 0.503461 0.076 Uiso 1 1 calc R U . . .
C15 C 0.5842(9) 0.0141(12) 0.4000(8) 0.063(2) Uani 1 1 d G U . . .
H15 H 0.560340 -0.039820 0.336393 0.075 Uiso 1 1 calc R U . . .
C6 C 0.400(2) 0.394(2) 0.0507(19) 0.064(5) Uani 1 1 d . U . . .
H6 H 0.382920 0.456684 -0.007866 0.077 Uiso 1 1 calc R U . . .
C7A C 0.4443(16) 0.5988(19) 0.1668(17) 0.060(4) Uani 0.52(5) 1 d . U P B 1
H7AA H 0.506347 0.635735 0.147657 0.072 Uiso 0.52(5) 1 calc R U P B 1
H7AB H 0.379100 0.647094 0.120895 0.072 Uiso 0.52(5) 1 calc R U P B 1
C8A C 0.457(3) 0.632(3) 0.264(3) 0.054(4) Uani 0.52(5) 1 d . U P B 1
H8AA H 0.393344 0.595170 0.280131 0.065 Uiso 0.52(5) 1 calc R U P B 1
H8AB H 0.450893 0.735107 0.264827 0.065 Uiso 0.52(5) 1 calc R U P B 1
C9A C 0.5628(19) 0.593(2) 0.3712(18) 0.070(5) Uani 0.52(5) 1 d . U P B 1
H9AA H 0.630802 0.626562 0.362286 0.084 Uiso 0.52(5) 1 calc R U P B 1
H9AB H 0.554779 0.633206 0.437309 0.084 Uiso 0.52(5) 1 calc R U P B 1
C7B C 0.4443(16) 0.5988(19) 0.1668(17) 0.060(4) Uani 0.48(5) 1 d . . P B 2
H7BA H 0.382783 0.628048 0.190140 0.072 Uiso 0.48(5) 1 calc R U P B 2
H7BB H 0.441161 0.653041 0.101898 0.072 Uiso 0.48(5) 1 calc R U P B 2
C8B C 0.567(3) 0.639(3) 0.270(3) 0.054(4) Uani 0.48(5) 1 d . U P B 2
H8BA H 0.627759 0.592737 0.254198 0.065 Uiso 0.48(5) 1 calc R U P B 2
H8BB H 0.579274 0.740643 0.272422 0.065 Uiso 0.48(5) 1 calc R U P B 2
C9B C 0.5628(19) 0.593(2) 0.3712(18) 0.070(5) Uani 0.48(5) 1 d . . P B 2
H9BA H 0.497609 0.630368 0.383863 0.084 Uiso 0.48(5) 1 calc R U P B 2
H9BB H 0.626617 0.627531 0.428558 0.084 Uiso 0.48(5) 1 calc R U P B 2
C10 C 0.6121(17) 0.388(2) 0.4758(17) 0.054(4) Uani 1 1 d . U . . .
H10 H 0.648691 0.447253 0.533561 0.065 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
O1A Ni1 N3 83.4(7) . . ?
O1A Ni1 N6 84.8(6) . . ?
O1B Ni1 N3 96(3) . . ?
O1B Ni1 N4 85(2) . . ?
O1B Ni1 N6 93(2) . . ?
O3A Ni1 N3 90.1(7) . . ?
O3A Ni1 N4 96.8(8) . . ?
O3A Ni1 N5 92.7(7) . . ?
O3A Ni1 N6 84.7(7) . . ?
O3B Ni1 N3 117.8(18) . . ?
O3B Ni1 N4 78.4(19) . . ?
O3B Ni1 N5 61.9(18) . . ?
O3B Ni1 N6 99.0(18) . . ?
N4 Ni1 O1A 94.9(8) . . ?
N4 Ni1 N3 79.0(7) . . ?
N4 Ni1 N6 172.9(6) . . ?
N5 Ni1 O1A 95.3(7) . . ?
N5 Ni1 O1B 81(2) . . ?
N5 Ni1 N3 172.5(6) . . ?
N5 Ni1 N4 93.8(4) . . ?
N5 Ni1 N6 79.2(6) . . ?
N6 Ni1 N3 107.9(3) . . ?
N1A O1A Ni1 114.8(17) . . ?
O1A N1A O2A 115(2) . . ?
N1B O1B Ni1 116(4) . . ?
O1B N1B O2B 110(5) . . ?
N2A O3A Ni1 117.4(15) . . ?
O4A N2A O3A 105(2) . . ?
N2B O3B Ni1 114(4) . . ?
O4B N2B O3B 105(4) . . ?
C1 N3 Ni1 131.9(6) . . ?
C1 N3 C5 120.0 . . ?
C5 N3 Ni1 107.3(6) . . ?
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 . . ?
C3 C4 C5 120.0 . . ?
C5 C4 H4 120.0 . . ?
N3 C5 C6 114.9(11) . . ?
C4 C5 N3 120.0 . . ?
C4 C5 C6 125.0(11) . . ?
C6 N4 Ni1 116.6(16) . . ?
C6 N4 C7A 124(2) . . ?
C6 N4 C7B 124(2) . . ?
C7A N4 Ni1 118.8(15) . . ?
C7B N4 Ni1 118.8(15) . . ?
C9A N5 Ni1 132.9(13) . . ?
C9B N5 Ni1 132.9(13) . . ?
C10 N5 Ni1 114.3(12) . . ?
C10 N5 C9A 112.8(15) . . ?
C10 N5 C9B 112.8(15) . . ?
C11 N6 Ni1 111.4(6) . . ?
C11 N6 C15 120.0 . . ?
C15 N6 Ni1 128.5(6) . . ?
N6 C11 C12 120.0 . . ?
C10 C11 N6 115.8(11) . . ?
C10 C11 C12 123.1(11) . . ?
C11 C12 H12 120.0 . . ?
C13 C12 C11 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 119.7 . . ?
N4 C6 C5 120.6(18) . . ?
N4 C6 H6 119.7 . . ?
N4 C7A H7AA 108.0 . . ?
N4 C7A H7AB 108.0 . . ?
H7AA C7A H7AB 107.2 . . ?
C8A C7A N4 117(2) . . ?
C8A C7A H7AA 108.0 . . ?
C8A C7A H7AB 108.0 . . ?
C7A C8A H8AA 105.7 . . ?
C7A C8A H8AB 105.7 . . ?
C7A C8A C9A 127(2) . . ?
H8AA C8A H8AB 106.1 . . ?
C9A C8A H8AA 105.7 . . ?
C9A C8A H8AB 105.7 . . ?
N5 C9A C8A 103.5(17) . . ?
N5 C9A H9AA 111.1 . . ?
N5 C9A H9AB 111.1 . . ?
C8A C9A H9AA 111.1 . . ?
C8A C9A H9AB 111.1 . . ?
H9AA C9A H9AB 109.0 . . ?
N4 C7B H7BA 109.0 . . ?
N4 C7B H7BB 109.0 . . ?
N4 C7B C8B 112.8(17) . . ?
H7BA C7B H7BB 107.8 . . ?
C8B C7B H7BA 109.0 . . ?
C8B C7B H7BB 109.0 . . ?
C7B C8B H8BA 109.5 . . ?
C7B C8B H8BB 109.5 . . ?
H8BA C8B H8BB 108.1 . . ?
C9B C8B C7B 111(2) . . ?
C9B C8B H8BA 109.5 . . ?
C9B C8B H8BB 109.5 . . ?
N5 C9B H9BA 109.6 . . ?
N5 C9B H9BB 109.6 . . ?
C8B C9B N5 110(2) . . ?
C8B C9B H9BA 109.6 . . ?
C8B C9B H9BB 109.6 . . ?
H9BA C9B H9BB 108.1 . . ?
N5 C10 C11 117.7(15) . . ?
N5 C10 H10 121.1 . . ?
C11 C10 H10 121.1 . . ?
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 O1A 2.057(19) . ?
Ni1 O1B 2.04(3) . ?
Ni1 O3A 1.91(2) . ?
Ni1 O3B 1.92(3) . ?
Ni1 N3 2.139(10) . ?
Ni1 N4 2.05(2) . ?
Ni1 N5 2.036(14) . ?
Ni1 N6 2.103(8) . ?
O1A N1A 1.12(3) . ?
O2A N1A 1.16(3) . ?
O1B N1B 1.11(4) . ?
O2B N1B 1.16(4) . ?
O3A N2A 1.54(4) . ?
O4A N2A 1.22(4) . ?
O3B N2B 1.54(5) . ?
O4B N2B 1.22(4) . ?
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 1.49(2) . ?
N4 C6 1.13(3) . ?
N4 C7A 1.57(3) . ?
N4 C7B 1.57(3) . ?
N5 C9A 1.42(3) . ?
N5 C9B 1.42(3) . ?
N5 C10 1.36(3) . ?
N6 C11 1.3900 . ?
N6 C15 1.3900 . ?
C11 C12 1.3900 . ?
C11 C10 1.39(2) . ?
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 1.26(4) . ?
C8A H8AA 0.9700 . ?
C8A H8AB 0.9700 . ?
C8A C9A 1.64(4) . ?
C9A H9AA 0.9700 . ?
C9A H9AB 0.9700 . ?
C7B H7BA 0.9700 . ?
C7B H7BB 0.9700 . ?
C7B C8B 1.75(4) . ?
C8B H8BA 0.9700 . ?
C8B H8BB 0.9700 . ?
C8B C9B 1.39(4) . ?
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 O1A N1A O2A 176.3(16) . . . . ?
Ni1 O1B N1B O2B -139(9) . . . . ?
Ni1 O3A N2A O4A -169.9(18) . . . . ?
Ni1 O3B N2B O4B -77(9) . . . . ?
Ni1 N3 C1 C2 -168.9(12) . . . . ?
Ni1 N3 C5 C4 171.4(10) . . . . ?
Ni1 N3 C5 C6 -5.1(13) . . . . ?
Ni1 N4 C6 C5 13(3) . . . . ?
Ni1 N4 C7A C8A -25(3) . . . . ?
Ni1 N4 C7B C8B 32(2) . . . . ?
Ni1 N5 C9A C8A 25(3) . . . . ?
Ni1 N5 C9B C8B -31(3) . . . . ?
Ni1 N5 C10 C11 -6(2) . . . . ?
Ni1 N6 C11 C12 178.1(8) . . . . ?
Ni1 N6 C11 C10 -13.6(13) . . . . ?
Ni1 N6 C15 C14 -177.8(10) . . . . ?
N3 C1 C2 C3 0.0 . . . . ?
N3 C5 C6 N4 -5(3) . . . . ?
C1 N3 C5 C4 0.0 . . . . ?
C1 N3 C5 C6 -176.4(14) . . . . ?
C1 C2 C3 C4 0.0 . . . . ?
C2 C3 C4 C5 0.0 . . . . ?
C3 C4 C5 N3 0.0 . . . . ?
C3 C4 C5 C6 176.1(15) . . . . ?
C4 C5 C6 N4 179(2) . . . . ?
C5 N3 C1 C2 0.0 . . . . ?
N4 C7A C8A C9A 65(4) . . . . ?
N4 C7B C8B C9B -74(3) . . . . ?
N6 C11 C12 C13 0.0 . . . . ?
N6 C11 C10 N5 13(2) . . . . ?
C11 N6 C15 C14 0.0 . . . . ?
C11 C12 C13 C14 0.0 . . . . ?
C12 C11 C10 N5 -178.8(14) . . . . ?
C12 C13 C14 C15 0.0 . . . . ?
C13 C14 C15 N6 0.0 . . . . ?
C15 N6 C11 C12 0.0 . . . . ?
C15 N6 C11 C10 168.3(14) . . . . ?
C6 N4 C7A C8A 164(3) . . . . ?
C6 N4 C7B C8B -138(3) . . . . ?
C7A N4 C6 C5 -176.4(16) . . . . ?
C7A C8A C9A N5 -63(3) . . . . ?
C9A N5 C10 C11 175.4(17) . . . . ?
C7B N4 C6 C5 -176.4(16) . . . . ?
C7B C8B C9B N5 68(3) . . . . ?
C9B N5 C10 C11 175.4(17) . . . . ?
C10 N5 C9A C8A -156(2) . . . . ?
C10 N5 C9B C8B 148(2) . . . . ?
C10 C11 C12 C13 -167.4(15) . . . . ?
