#------------------------------------------------------------------------------
#$Date: 2017-07-11 04:16:33 +0200 (mar 11 de jul de 2017) $
#$Revision: 198619 $
#$URL: svn://www.crystallography.net/cod/cif/7/04/35/7043559.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_7043559
loop_
_publ_author_name
'Bikbaeva, Zarina M.'
'Novikov, Alexander S.'
'Suslonov, Vitalii V.'
'Bokach, Nadezhda A.'
'Kukushkin, Vadim Yu.'
_publ_section_title
;
 Metal-mediated Reactions between Dialkylcyanamides and Acetamidoxime
 Generate Unusual (Nitrosoguanidinate)Nickel(II) Complexes
;
_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C7DT01960B
_journal_year                    2017
_chemical_formula_moiety         '2(C8 H9 N4 Ni0.5 O)'
_chemical_formula_sum            'C16 H18 N8 Ni O2'
_chemical_formula_weight         413.09
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2017-01-29
_audit_creation_method
;
Olex2 1.2
(compiled 2017.01.04 svn.r3372 for OlexSys, GUI svn.r5292)
;
_audit_update_record
;
2017-01-29 deposited with the CCDC.
2017-07-10 downloaded from the CCDC.
;
_cell_angle_alpha                90.489(5)
_cell_angle_beta                 95.586(5)
_cell_angle_gamma                101.506(5)
_cell_formula_units_Z            2
_cell_length_a                   6.5902(4)
_cell_length_b                   11.1021(7)
_cell_length_c                   12.3601(8)
_cell_measurement_reflns_used    3337
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      75.5210
_cell_measurement_theta_min      4.0240
_cell_volume                     881.58(10)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.3829
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_details
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -32.00   33.00   1.0000    9.0600
omega____ theta____ kappa____ phi______ frames
    -      -40.1287   57.0000   60.0000 65

#__ type_ start__ end____ width___ exp.time_
  2 omega  -74.00   39.00   1.0000    9.0600
omega____ theta____ kappa____ phi______ frames
    -      -40.1287   77.0000  -90.0000 113

#__ type_ start__ end____ width___ exp.time_
  3 omega  -69.00   15.00   1.0000    9.0600
omega____ theta____ kappa____ phi______ frames
    -      -40.1287   57.0000 -180.0000 84

#__ type_ start__ end____ width___ exp.time_
  4 omega   11.00  118.00   1.0000    9.0600
omega____ theta____ kappa____ phi______ frames
    -       40.1287   77.0000    0.0000 107

#__ type_ start__ end____ width___ exp.time_
  5 omega   74.00   99.00   1.0000    9.0600
omega____ theta____ kappa____ phi______ frames
    -       40.1287  178.0000 -180.0000 25

#__ type_ start__ end____ width___ exp.time_
  6 omega   40.00   75.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -45.0000  150.0000 35

#__ type_ start__ end____ width___ exp.time_
  7 omega   50.00   95.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -45.0000  -90.0000 45

#__ type_ start__ end____ width___ exp.time_
  8 omega   30.00  172.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -15.0000  -60.0000 142

#__ type_ start__ end____ width___ exp.time_
  9 omega   85.00  153.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   30.0000  -30.0000 68

#__ type_ start__ end____ width___ exp.time_
 10 omega   83.00  115.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000 -112.0000   60.0000 32

#__ type_ start__ end____ width___ exp.time_
 11 omega   64.00   91.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -77.0000  -90.0000 27

#__ type_ start__ end____ width___ exp.time_
 12 omega   71.00  114.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  178.0000  -30.0000 43

#__ type_ start__ end____ width___ exp.time_
 13 omega   39.00   96.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -45.0000 -150.0000 57

#__ type_ start__ end____ width___ exp.time_
 14 omega  101.00  162.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   30.0000 -150.0000 61

#__ type_ start__ end____ width___ exp.time_
 15 omega  117.00  145.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -77.0000   60.0000 28

#__ type_ start__ end____ width___ exp.time_
 16 omega   43.00   86.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -45.0000   30.0000 43

#__ type_ start__ end____ width___ exp.time_
 17 omega   90.00  115.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000 -112.0000 -180.0000 25

#__ type_ start__ end____ width___ exp.time_
 18 omega   37.00   89.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -30.0000   60.0000 52

#__ type_ start__ end____ width___ exp.time_
 19 omega   48.00   82.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000 -112.0000 -180.0000 34

#__ type_ start__ end____ width___ exp.time_
 20 omega   46.00   82.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -45.0000  -30.0000 36

#__ type_ start__ end____ width___ exp.time_
 21 omega   50.00  111.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000 -112.0000 -120.0000 61

#__ type_ start__ end____ width___ exp.time_
 22 omega   60.00  115.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000 -112.0000  150.0000 55

#__ type_ start__ end____ width___ exp.time_
 23 omega   60.00   87.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -95.0000  -30.0000 27

#__ type_ start__ end____ width___ exp.time_
 24 omega  112.00  139.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -77.0000  -90.0000 27

#__ type_ start__ end____ width___ exp.time_
 25 omega   71.00  115.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000 -112.0000    0.0000 44

#__ type_ start__ end____ width___ exp.time_
 26 omega   67.00  114.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000 -112.0000  120.0000 47

#__ type_ start__ end____ width___ exp.time_
 27 omega  139.00  177.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   77.0000  -60.0000 38

#__ type_ start__ end____ width___ exp.time_
 28 omega   39.00   66.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -77.0000   60.0000 27

#__ type_ start__ end____ width___ exp.time_
 29 omega  131.00  177.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  112.0000 -180.0000 46

#__ type_ start__ end____ width___ exp.time_
 30 omega   67.00   94.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -95.0000 -120.0000 27

#__ type_ start__ end____ width___ exp.time_
 31 omega   70.00  115.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000 -112.0000  -60.0000 45
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0457900000
_diffrn_orient_matrix_UB_12      -0.0209029000
_diffrn_orient_matrix_UB_13      -0.1240957000
_diffrn_orient_matrix_UB_21      -0.0287787000
_diffrn_orient_matrix_UB_22      -0.1398934000
_diffrn_orient_matrix_UB_23      0.0143604000
_diffrn_orient_matrix_UB_31      -0.2336091000
_diffrn_orient_matrix_UB_32      -0.0079363000
_diffrn_orient_matrix_UB_33      0.0095526000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0723
_diffrn_reflns_av_unetI/netI     0.0547
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            6966
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         69.994
_diffrn_reflns_theta_min         3.595
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.861
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.62970
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.556
_exptl_crystal_description       needle
_exptl_crystal_F_000             428
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.239
_refine_diff_density_min         -0.598
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     249
_refine_ls_number_reflns         3301
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.092
_refine_ls_R_factor_all          0.0799
_refine_ls_R_factor_gt           0.0607
_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)+(0.0881P)²+0.8375P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1503
_refine_ls_wR_factor_ref         0.1604
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2662
_reflns_number_total             3301
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7dt01960b2.cif
_cod_data_source_block           5
_cod_original_cell_volume        881.59(10)
_cod_database_code               7043559
_chemical_oxdiff_formula         'Ni C12 N5'
_reflns_odcompleteness_completeness 98.87
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     75.12
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N2A(H2A), N2(H), C6(HA), C4(HB), C7(HC), C8(HD), C5(HH), C7A(H7A), C8A(H8A),
 C6A(H6A), C4A(H4A), C5A(H5A)
2.b Idealised Me refined as rotating group:
 C2(HE,HF,HG), C2A(H2AA,H2AB,H2AC)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-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
Ni1 Ni 1.0000 0.0000 1.0000 0.0175(2) Uani 1 2 d S T P
Ni1A Ni 0.5000 0.0000 1.0000 0.0181(2) Uani 1 2 d S T P
O1 O 0.8918(4) -0.16947(19) 0.82817(19) 0.0241(5) Uani 1 1 d . . .
O1A O 0.5207(4) 0.24363(19) 0.94864(19) 0.0248(5) Uani 1 1 d . . .
N2A N 0.4364(4) -0.0814(2) 0.8668(2) 0.0193(5) Uani 1 1 d . . .
H2A H 0.4284 -0.1611 0.8583 0.023 Uiso 1 1 calc R . .
N2 N 1.0033(4) 0.1483(2) 0.9335(2) 0.0204(6) Uani 1 1 d . . .
H H 1.0368 0.2195 0.9692 0.025 Uiso 1 1 calc R . .
N1A N 0.4839(4) 0.1360(2) 0.9127(2) 0.0194(5) Uani 1 1 d . . .
N1 N 0.9257(4) -0.0591(2) 0.8566(2) 0.0185(5) Uani 1 1 d . . .
N3 N 0.9071(4) 0.0201(2) 0.7790(2) 0.0193(5) Uani 1 1 d . . .
N3A N 0.4330(4) 0.1174(2) 0.8082(2) 0.0211(6) Uani 1 1 d . . .
N4 N 0.9370(4) 0.2321(2) 0.7625(2) 0.0225(6) Uani 1 1 d . . .
N4A N 0.3511(4) -0.0476(2) 0.6820(2) 0.0228(6) Uani 1 1 d . . .
C1A C 0.4040(5) -0.0093(3) 0.7854(3) 0.0192(6) Uani 1 1 d . . .
C1 C 0.9516(5) 0.1381(3) 0.8289(3) 0.0189(6) Uani 1 1 d . . .
C3 C 0.9923(5) 0.3568(3) 0.8053(3) 0.0217(7) Uani 1 1 d . . .
C6 C 1.0964(6) 0.5970(3) 0.8855(3) 0.0260(7) Uani 1 1 d . . .
HA H 1.1324 0.6795 0.9128 0.031 Uiso 1 1 calc R . .
C4 C 1.1966(5) 0.4061(3) 0.8435(3) 0.0230(7) Uani 1 1 d . . .
HB H 1.3008 0.3583 0.8415 0.028 Uiso 1 1 calc R . .
C7 C 0.8931(6) 0.5472(3) 0.8464(3) 0.0259(7) Uani 1 1 d . . .
HC H 0.7895 0.5957 0.8469 0.031 Uiso 1 1 calc R . .
C3A C 0.3358(6) -0.1749(3) 0.6518(2) 0.0239(7) Uani 1 1 d . . .
C8 C 0.8392(5) 0.4261(3) 0.8061(3) 0.0238(7) Uani 1 1 d . . .
HD H 0.6993 0.3916 0.7796 0.029 Uiso 1 1 calc R . .
C2 C 0.8590(7) 0.2139(3) 0.6479(3) 0.0324(8) Uani 1 1 d . . .
HE H 0.9722 0.2444 0.6031 0.049 Uiso 1 1 calc GR . .
HF H 0.7466 0.2590 0.6318 0.049 Uiso 1 1 calc GR . .
HG H 0.8059 0.1260 0.6318 0.049 Uiso 1 1 calc GR . .
C5 C 1.2477(5) 0.5267(3) 0.8850(3) 0.0250(7) Uani 1 1 d . . .
HH H 1.3870 0.5607 0.9130 0.030 Uiso 1 1 calc R . .
C2A C 0.2786(6) 0.0318(3) 0.5992(3) 0.0303(8) Uani 1 1 d . . .
H2AA H 0.1278 0.0056 0.5816 0.045 Uiso 1 1 calc GR . .
H2AB H 0.3486 0.0258 0.5335 0.045 Uiso 1 1 calc GR . .
H2AC H 0.3107 0.1171 0.6269 0.045 Uiso 1 1 calc GR . .
C7A C 0.1353(6) -0.3768(3) 0.6065(3) 0.0314(8) Uani 1 1 d . . .
H7A H 0.0042 -0.4315 0.5941 0.038 Uiso 1 1 calc R . .
C8A C 0.1445(6) -0.2545(3) 0.6358(3) 0.0278(7) Uani 1 1 d . . .
H8A H 0.0205 -0.2258 0.6449 0.033 Uiso 1 1 calc R . .
C6A C 0.3153(6) -0.4192(3) 0.5951(3) 0.0327(8) Uani 1 1 d . . .
H6A H 0.3080 -0.5030 0.5756 0.039 Uiso 1 1 calc R . .
C4A C 0.5182(6) -0.2167(3) 0.6401(3) 0.0286(7) Uani 1 1 d . . .
H4A H 0.6493 -0.1616 0.6510 0.034 Uiso 1 1 calc R . .
C5A C 0.5072(6) -0.3392(3) 0.6123(3) 0.0353(8) Uani 1 1 d . . .
H5A H 0.6312 -0.3685 0.6050 0.042 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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
N2 Ni1 N2 180.0 . 2_757
N2 Ni1 N1 81.43(11) . .
N2 Ni1 N1 98.57(11) . 2_757
N2 Ni1 N1 81.43(11) 2_757 2_757
N2 Ni1 N1 98.57(11) 2_757 .
N1 Ni1 N1 180.0 2_757 .
N2A Ni1A N2A 180.0 . 2_657
N2A Ni1A N1A 81.46(11) . .
N2A Ni1A N1A 81.46(11) 2_657 2_657
N2A Ni1A N1A 98.54(11) 2_657 .
N2A Ni1A N1A 98.54(11) . 2_657
N1A Ni1A N1A 180.0 2_657 .
Ni1A N2A H2A 123.1 . .
C1A N2A Ni1A 113.8(2) . .
C1A N2A H2A 123.1 . .
Ni1 N2 H 123.0 . .
C1 N2 Ni1 113.9(2) . .
C1 N2 H 123.0 . .
O1A N1A Ni1A 123.6(2) . .
O1A N1A N3A 117.7(2) . .
N3A N1A Ni1A 118.74(19) . .
O1 N1 Ni1 124.4(2) . .
O1 N1 N3 116.6(3) . .
N3 N1 Ni1 118.91(19) . .
N1 N3 C1 107.1(2) . .
N1A N3A C1A 108.0(2) . .
C1 N4 C3 119.9(3) . .
C1 N4 C2 122.7(3) . .
C3 N4 C2 117.4(3) . .
C1A N4A C3A 120.1(3) . .
C1A N4A C2A 122.0(3) . .
C3A N4A C2A 117.4(3) . .
N2A C1A N3A 117.9(3) . .
N2A C1A N4A 124.8(3) . .
N4A C1A N3A 117.3(3) . .
N2 C1 N3 118.6(3) . .
N2 C1 N4 125.4(3) . .
N4 C1 N3 116.0(3) . .
C4 C3 N4 119.8(3) . .
C4 C3 C8 121.0(3) . .
C8 C3 N4 119.2(3) . .
C7 C6 HA 120.0 . .
C7 C6 C5 120.1(3) . .
C5 C6 HA 120.0 . .
C3 C4 HB 120.4 . .
C3 C4 C5 119.2(3) . .
C5 C4 HB 120.4 . .
C6 C7 HC 119.9 . .
C6 C7 C8 120.2(3) . .
C8 C7 HC 119.9 . .
C8A C3A N4A 120.9(3) . .
C8A C3A C4A 120.6(3) . .
C4A C3A N4A 118.6(3) . .
C3 C8 C7 119.2(3) . .
C3 C8 HD 120.4 . .
C7 C8 HD 120.4 . .
N4 C2 HE 109.5 . .
N4 C2 HF 109.5 . .
N4 C2 HG 109.5 . .
HE C2 HF 109.5 . .
HE C2 HG 109.5 . .
HF C2 HG 109.5 . .
C6 C5 C4 120.3(3) . .
C6 C5 HH 119.9 . .
C4 C5 HH 119.9 . .
N4A C2A H2AA 109.5 . .
N4A C2A H2AB 109.5 . .
N4A C2A H2AC 109.5 . .
H2AA C2A H2AB 109.5 . .
H2AA C2A H2AC 109.5 . .
H2AB C2A H2AC 109.5 . .
C8A C7A H7A 119.8 . .
C6A C7A H7A 119.8 . .
C6A C7A C8A 120.5(3) . .
C3A C8A C7A 119.4(3) . .
C3A C8A H8A 120.3 . .
C7A C8A H8A 120.3 . .
C7A C6A H6A 120.1 . .
C7A C6A C5A 119.9(3) . .
C5A C6A H6A 120.1 . .
C3A C4A H4A 120.3 . .
C5A C4A C3A 119.5(3) . .
C5A C4A H4A 120.3 . .
C6A C5A H5A 119.9 . .
C4A C5A C6A 120.2(4) . .
C4A C5A H5A 119.9 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 N2 1.844(2) .
Ni1 N2 1.844(2) 2_757
Ni1 N1 1.869(3) .
Ni1 N1 1.869(3) 2_757
Ni1A N2A 1.842(3) .
Ni1A N2A 1.842(3) 2_657
Ni1A N1A 1.878(3) .
Ni1A N1A 1.878(3) 2_657
O1 N1 1.242(3) .
O1A N1A 1.240(3) .
N2A H2A 0.8800 .
N2A C1A 1.319(4) .
N2 H 0.8800 .
N2 C1 1.303(4) .
N1A N3A 1.307(4) .
N1 N3 1.320(4) .
N3 C1 1.407(4) .
N3A C1A 1.404(4) .
N4 C1 1.346(4) .
N4 C3 1.442(4) .
N4 C2 1.457(4) .
N4A C1A 1.334(4) .
N4A C3A 1.440(4) .
N4A C2A 1.463(4) .
C3 C4 1.383(5) .
C3 C8 1.386(5) .
C6 HA 0.9500 .
C6 C7 1.382(5) .
C6 C5 1.384(5) .
C4 HB 0.9500 .
C4 C5 1.394(4) .
C7 HC 0.9500 .
C7 C8 1.394(4) .
C3A C8A 1.383(5) .
C3A C4A 1.391(5) .
C8 HD 0.9500 .
C2 HE 0.9800 .
C2 HF 0.9800 .
C2 HG 0.9800 .
C5 HH 0.9500 .
C2A H2AA 0.9800 .
C2A H2AB 0.9800 .
C2A H2AC 0.9800 .
C7A H7A 0.9500 .
C7A C8A 1.391(5) .
C7A C6A 1.379(6) .
C8A H8A 0.9500 .
C6A H6A 0.9500 .
C6A C5A 1.390(6) .
C4A H4A 0.9500 .
C4A C5A 1.386(5) .
C5A H5A 0.9500 .
