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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/7/13/33/7133391.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_7133391
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             2024-04-29
_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                 110.466(16)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.5175(17)
_cell_length_b                   9.600(2)
_cell_length_c                   13.278(3)
_cell_measurement_reflns_used    327
_cell_measurement_temperature    293
_cell_measurement_theta_max      18.1770
_cell_measurement_theta_min      1.8230
_cell_volume                     1614.3(6)
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2017/1 (Sheldrick, 2015)'
_diffrn_ambient_temperature      293
_diffrn_detector_area_resol_mean 13.3333
_diffrn_measured_fraction_theta_full 0.527
_diffrn_measured_fraction_theta_max 0.299
_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  0.0174
_diffrn_reflns_av_unetI/netI     0.0639
_diffrn_reflns_Laue_measured_fraction_full 0.527
_diffrn_reflns_Laue_measured_fraction_max 0.299
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_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            2059
_diffrn_reflns_point_group_measured_fraction_full 0.414
_diffrn_reflns_point_group_measured_fraction_max 0.223
_diffrn_reflns_theta_full        14.229
_diffrn_reflns_theta_max         21.103
_diffrn_reflns_theta_min         1.622
_diffrn_source                   synchrotron
_exptl_absorpt_coefficient_mu    0.286
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.76563
_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    1.658
_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         0.685
_refine_diff_density_min         -0.771
_refine_diff_density_rms         0.074
_refine_ls_abs_structure_details
;
 Flack x determined using 546 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.48(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     277
_refine_ls_number_reflns         2048
_refine_ls_number_restraints     270
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0696
_refine_ls_R_factor_gt           0.0609
_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)+(0.0789P)²+4.6864P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1619
_refine_ls_wR_factor_ref         0.1716
_reflns_Friedel_coverage         0.489
_reflns_Friedel_fraction_full    0.301
_reflns_Friedel_fraction_max     0.147
_reflns_number_gt                1763
_reflns_number_total             2048
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4cc02898h2.cif
_cod_data_source_block           Ni-diONO-02-I
_cod_depositor_comments
'Adding full bibliography for 7133389--7133407.cif.'
_cod_database_code               7133391
_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-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
 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
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
C8B \\sim C8A: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002 within 2A
O1B \\sim N1B \\sim O2B: 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
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(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(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(O1B)=Sof(O2B)=Sof(N1B)=1-FVAR(2)
 Sof(O1A)=Sof(O2A)=Sof(N1A)=FVAR(2)
 Sof(O3B)=Sof(O4B)=Sof(N2B)=1-FVAR(3)
 Sof(O3A)=Sof(O4A)=Sof(N2A)=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 0.4989(3) 0.28888(8) 0.2572(3) 0.0326(3) Uani 1 1 d D . . . .
O1A O 0.3598(13) 0.265(2) 0.2884(12) 0.048(2) Uani 0.965(14) 1 d D U P A 3
O2A O 0.2620(11) 0.3340(19) 0.3688(11) 0.059(3) Uani 0.965(14) 1 d D U P A 3
N1A N 0.3392(15) 0.349(2) 0.3477(14) 0.051(2) Uani 0.965(14) 1 d D U P A 3
O1B O 0.395(10) 0.370(18) 0.325(16) 0.050(2) Uani 0.035(14) 1 d D U P A 4
O2B O 0.302(16) 0.19(2) 0.29(2) 0.055(2) Uani 0.035(14) 1 d D U P A 4
N1B N 0.310(13) 0.31(2) 0.31(2) 0.051(2) Uani 0.035(14) 1 d D U P A 4
O3A O 0.6333(14) 0.264(2) 0.2224(16) 0.044(2) Uani 0.877(17) 1 d D U P A 5
O4A O 0.7507(12) 0.3287(19) 0.1588(12) 0.054(3) Uani 0.877(17) 1 d D U P A 5
N2A N 0.6648(16) 0.357(2) 0.1685(15) 0.047(2) Uani 0.877(17) 1 d D U P A 5
O3B O 0.638(5) 0.290(12) 0.234(9) 0.046(2) Uani 0.123(17) 1 d D U P A 6
O4B O 0.759(5) 0.269(8) 0.169(6) 0.050(3) Uani 0.123(17) 1 d D U P A 6
N2B N 0.680(5) 0.215(6) 0.181(6) 0.047(2) Uani 0.123(17) 1 d D U P A 6
N3 N 0.4234(6) 0.1627(8) 0.1213(4) 0.0369(13) Uani 1 1 d G U . . .
C1 C 0.4201(7) 0.0180(7) 0.1176(5) 0.0395(13) Uani 1 1 d G U . . .
H1 H 0.445721 -0.033226 0.180949 0.047 Uiso 1 1 calc R U . . .
C2 C 0.3787(8) -0.0500(6) 0.0194(6) 0.0409(13) Uani 1 1 d G U . . .
H2 H 0.376497 -0.146855 0.016952 0.049 Uiso 1 1 calc R U . . .
C3 C 0.3404(9) 0.0266(8) -0.0752(5) 0.0407(13) Uani 1 1 d G U . . .
H3 H 0.312683 -0.018993 -0.140960 0.049 Uiso 1 1 calc R U . . .
C4 C 0.3437(9) 0.1712(8) -0.0716(5) 0.0396(13) Uani 1 1 d G U . . .
H4 H 0.318094 0.222499 -0.134876 0.047 Uiso 1 1 calc R U . . .
C5 C 0.3851(7) 0.2393(6) 0.0267(6) 0.0377(13) Uani 1 1 d G U . . .
N4 N 0.4373(11) 0.4328(17) 0.1441(12) 0.041(3) Uani 1 1 d . U . . .
N5 N 0.5610(10) 0.4384(15) 0.3768(9) 0.033(3) Uani 1 1 d . U . . .
N6 N 0.5738(6) 0.1596(8) 0.3922(4) 0.0410(14) Uani 1 1 d G U . . .
C11 C 0.6082(7) 0.2447(7) 0.4825(6) 0.0416(15) Uani 1 1 d G U . . .
C12 C 0.6556(9) 0.1862(8) 0.5838(5) 0.0429(15) Uani 1 1 d G U . . .
H12 H 0.678577 0.243116 0.644292 0.051 Uiso 1 1 calc R U . . .
C13 C 0.6685(10) 0.0427(9) 0.5948(5) 0.0439(15) Uani 1 1 d G U . . .
H13 H 0.700191 0.003587 0.662598 0.053 Uiso 1 1 calc R U . . .
C14 C 0.6341(8) -0.0424(7) 0.5045(6) 0.0439(15) Uani 1 1 d G U . . .
H14 H 0.642783 -0.138388 0.511802 0.053 Uiso 1 1 calc R U . . .
C15 C 0.5868(7) 0.0161(8) 0.4031(5) 0.0430(15) Uani 1 1 d G U . . .
H15 H 0.563760 -0.040836 0.342700 0.052 Uiso 1 1 calc R U . . .
C6 C 0.3983(17) 0.393(2) 0.0519(14) 0.052(5) Uani 1 1 d . U . . .
H6 H 0.376440 0.458051 -0.003584 0.062 Uiso 1 1 calc R U . . .
C7A C 0.4403(16) 0.587(2) 0.1546(15) 0.048(4) Uani 0.45(4) 1 d . U P B 1
H7AA H 0.501044 0.622968 0.140043 0.057 Uiso 0.45(4) 1 calc R U P B 1
H7AB H 0.377262 0.626485 0.101969 0.057 Uiso 0.45(4) 1 calc R U P B 1
C8A C 0.446(3) 0.628(3) 0.259(2) 0.042(3) Uani 0.45(4) 1 d . U P B 1
H8AA H 0.386563 0.587020 0.272182 0.051 Uiso 0.45(4) 1 calc R U P B 1
H8AB H 0.437959 0.727954 0.258346 0.051 Uiso 0.45(4) 1 calc R U P B 1
C9A C 0.5488(19) 0.589(2) 0.3555(17) 0.056(5) Uani 0.45(4) 1 d . U P B 1
H9AA H 0.609924 0.623011 0.340750 0.067 Uiso 0.45(4) 1 calc R U P B 1
H9AB H 0.547013 0.635991 0.419525 0.067 Uiso 0.45(4) 1 calc R U P B 1
C7B C 0.4403(16) 0.587(2) 0.1546(15) 0.048(4) Uani 0.55(4) 1 d . . P B 2
H7BA H 0.438718 0.628684 0.087449 0.057 Uiso 0.55(4) 1 calc R U P B 2
H7BB H 0.378528 0.618790 0.169167 0.057 Uiso 0.55(4) 1 calc R U P B 2
C8B C 0.535(2) 0.631(3) 0.2407(18) 0.042(3) Uani 0.55(4) 1 d . U P B 2
H8BA H 0.537918 0.732190 0.238517 0.051 Uiso 0.55(4) 1 calc R U P B 2
H8BB H 0.595194 0.596172 0.224927 0.051 Uiso 0.55(4) 1 calc R U P B 2
C9B C 0.5488(19) 0.589(2) 0.3555(17) 0.056(5) Uani 0.55(4) 1 d . . P B 2
H9BA H 0.610503 0.636142 0.404159 0.067 Uiso 0.55(4) 1 calc R U P B 2
H9BB H 0.488002 0.621307 0.371659 0.067 Uiso 0.55(4) 1 calc R U P B 2
C10 C 0.6060(14) 0.3838(16) 0.4722(11) 0.034(3) Uani 1 1 d . U . . .
H10 H 0.636029 0.440555 0.531958 0.041 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 84.6(5) . . ?
O1A Ni1 N5 94.4(6) . . ?
O1A Ni1 N6 88.0(6) . . ?
O1B Ni1 N3 113(4) . . ?
O1B Ni1 N5 64(4) . . ?
O1B Ni1 N6 93(6) . . ?
O3A Ni1 N3 86.7(6) . . ?
O3A Ni1 N5 95.7(7) . . ?
O3A Ni1 N6 85.6(7) . . ?
O3B Ni1 N3 94(2) . . ?
O3B Ni1 N5 88(2) . . ?
O3B Ni1 N6 86(4) . . ?
N3 Ni1 N6 109.31(16) . . ?
N4 Ni1 O1A 93.3(7) . . ?
N4 Ni1 O1B 84(7) . . ?
N4 Ni1 O3A 94.6(8) . . ?
N4 Ni1 O3B 93(4) . . ?
N4 Ni1 N3 78.7(5) . . ?
N4 Ni1 N5 92.7(3) . . ?
N4 Ni1 N6 171.9(5) . . ?
N5 Ni1 N3 171.3(4) . . ?
N5 Ni1 N6 79.2(4) . . ?
N1A O1A Ni1 118.7(17) . . ?
O2A N1A O1A 119(2) . . ?
N1B O1B Ni1 120(5) . . ?
O2B N1B O1B 119(6) . . ?
N2A O3A Ni1 122.2(19) . . ?
O4A N2A O3A 114(2) . . ?
N2B O3B Ni1 135(5) . . ?
O4B N2B O3B 114(5) . . ?
C1 N3 Ni1 127.0(4) . . ?
C1 N3 C5 120.0 . . ?
C5 N3 Ni1 112.6(4) . . ?
N3 C1 H1 120.0 . . ?
C2 C1 N3 120.0 . . ?
C2 C1 H1 120.0 . . ?
C1 C2 H2 120.0 . . ?
C1 C2 C3 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 109.8(8) . . ?
C4 C5 N3 120.0 . . ?
C4 C5 C6 130.2(8) . . ?
C6 N4 Ni1 117.6(14) . . ?
C6 N4 C7A 113.2(15) . . ?
C6 N4 C7B 113.2(15) . . ?
C7A N4 Ni1 129.0(12) . . ?
C7B N4 Ni1 129.0(12) . . ?
C9A N5 Ni1 122.8(11) . . ?
C9B N5 Ni1 122.8(11) . . ?
C10 N5 Ni1 112.9(11) . . ?
C10 N5 C9A 124.2(14) . . ?
C10 N5 C9B 124.2(14) . . ?
C11 N6 Ni1 107.6(4) . . ?
C11 N6 C15 120.0 . . ?
C15 N6 Ni1 132.3(4) . . ?
N6 C11 C12 120.0 . . ?
C10 C11 N6 120.5(7) . . ?
C10 C11 C12 119.1(7) . . ?
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 119.8 . . ?
N4 C6 C5 120.4(14) . . ?
N4 C6 H6 119.8 . . ?
N4 C7A H7AA 109.5 . . ?
N4 C7A H7AB 109.5 . . ?
H7AA C7A H7AB 108.0 . . ?
C8A C7A N4 110.9(18) . . ?
C8A C7A H7AA 109.5 . . ?
C8A C7A H7AB 109.5 . . ?
C7A C8A H8AA 107.8 . . ?
C7A C8A H8AB 107.8 . . ?
C7A C8A C9A 118(3) . . ?
H8AA C8A H8AB 107.1 . . ?
C9A C8A H8AA 107.8 . . ?
C9A C8A H8AB 107.8 . . ?
N5 C9A C8A 113(2) . . ?
N5 C9A H9AA 108.9 . . ?
N5 C9A H9AB 108.9 . . ?
C8A C9A H9AA 108.9 . . ?
C8A C9A H9AB 108.9 . . ?
H9AA C9A H9AB 107.7 . . ?
N4 C7B H7BA 109.5 . . ?
N4 C7B H7BB 109.5 . . ?
H7BA C7B H7BB 108.1 . . ?
C8B C7B N4 110.7(17) . . ?
C8B C7B H7BA 109.5 . . ?
C8B C7B H7BB 109.5 . . ?
C7B C8B H8BA 107.7 . . ?
C7B C8B H8BB 107.7 . . ?
C7B C8B C9B 118(2) . . ?
H8BA C8B H8BB 107.1 . . ?
C9B C8B H8BA 107.7 . . ?
C9B C8B H8BB 107.7 . . ?
N5 C9B C8B 114.9(17) . . ?
N5 C9B H9BA 108.5 . . ?
N5 C9B H9BB 108.5 . . ?
C8B C9B H9BA 108.5 . . ?
C8B C9B H9BB 108.5 . . ?
H9BA C9B H9BB 107.5 . . ?
N5 C10 C11 118.9(12) . . ?
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 O1A 2.075(18) . ?
Ni1 O1B 2.07(3) . ?
Ni1 O3A 2.040(18) . ?
Ni1 O3B 2.01(3) . ?
Ni1 N3 2.116(6) . ?
Ni1 N4 1.995(14) . ?
Ni1 N5 2.087(12) . ?
Ni1 N6 2.123(6) . ?
O1A N1A 1.23(2) . ?
O2A N1A 1.18(2) . ?
O1B N1B 1.22(3) . ?
O2B N1B 1.18(4) . ?
O3A N2A 1.30(3) . ?
O4A N2A 1.24(3) . ?
O3B N2B 1.27(4) . ?
O4B N2B 1.25(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 1.51(2) . ?
N4 C6 1.21(2) . ?
N4 C7A 1.49(3) . ?
N4 C7B 1.49(3) . ?
N5 C9A 1.47(3) . ?
N5 C9B 1.47(3) . ?
N5 C10 1.308(19) . ?
N6 C11 1.3900 . ?
N6 C15 1.3900 . ?
C11 C12 1.3900 . ?
C11 C10 1.343(17) . ?
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 1.41(3) . ?
C8A H8AA 0.9700 . ?
C8A H8AB 0.9700 . ?
C8A C9A 1.57(4) . ?
C9A H9AA 0.9700 . ?
C9A H9AB 0.9700 . ?
C7B H7BA 0.9700 . ?
C7B H7BB 0.9700 . ?
C7B C8B 1.45(3) . ?
C8B H8BA 0.9700 . ?
C8B H8BB 0.9700 . ?
C8B C9B 1.52(3) . ?
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 -177.7(13) . . . . ?
Ni1 O1B N1B O2B 23(42) . . . . ?
Ni1 O3A N2A O4A 176.7(12) . . . . ?
Ni1 O3B N2B O4B 165(10) . . . . ?
Ni1 N3 C1 C2 -171.9(8) . . . . ?
Ni1 N3 C5 C4 173.0(7) . . . . ?
Ni1 N3 C5 C6 -6.5(11) . . . . ?
Ni1 N4 C6 C5 8(3) . . . . ?
Ni1 N4 C7A C8A -29(3) . . . . ?
Ni1 N4 C7B C8B 29(3) . . . . ?
Ni1 N5 C9A C8A 28(3) . . . . ?
Ni1 N5 C9B C8B -27(3) . . . . ?
Ni1 N5 C10 C11 1(2) . . . . ?
Ni1 N6 C11 C12 176.6(7) . . . . ?
Ni1 N6 C11 C10 -10.2(11) . . . . ?
Ni1 N6 C15 C14 -175.6(9) . . . . ?
N3 C1 C2 C3 0.0 . . . . ?
N3 C5 C6 N4 0(2) . . . . ?
C1 N3 C5 C4 0.0 . . . . ?
C1 N3 C5 C6 -179.5(12) . . . . ?
C1 C2 C3 C4 0.0 . . . . ?
C2 C3 C4 C5 0.0 . . . . ?
C3 C4 C5 N3 0.0 . . . . ?
C3 C4 C5 C6 179.4(14) . . . . ?
C4 C5 C6 N4 -179.6(15) . . . . ?
C5 N3 C1 C2 0.0 . . . . ?
N4 C7A C8A C9A 66(3) . . . . ?
N4 C7B C8B C9B -65(3) . . . . ?
N6 C11 C12 C13 0.0 . . . . ?
N6 C11 C10 N5 7(2) . . . . ?
C11 N6 C15 C14 0.0 . . . . ?
C11 C12 C13 C14 0.0 . . . . ?
C12 C11 C10 N5 -179.7(13) . . . . ?
C12 C13 C14 C15 0.0 . . . . ?
C13 C14 C15 N6 0.0 . . . . ?
C15 N6 C11 C12 0.0 . . . . ?
C15 N6 C11 C10 173.2(13) . . . . ?
C6 N4 C7A C8A 157(2) . . . . ?
C6 N4 C7B C8B -145(2) . . . . ?
C7A N4 C6 C5 -177.7(18) . . . . ?
C7A C8A C9A N5 -68(3) . . . . ?
C9A N5 C10 C11 176.9(18) . . . . ?
C7B N4 C6 C5 -177.7(18) . . . . ?
C7B C8B C9B N5 66(3) . . . . ?
C9B N5 C10 C11 176.9(18) . . . . ?
C10 N5 C9A C8A -148(2) . . . . ?
C10 N5 C9B C8B 157.2(19) . . . . ?
C10 C11 C12 C13 -173.3(13) . . . . ?
