#------------------------------------------------------------------------------
#$Date: 2022-05-17 00:55:14 +0300 (Tue, 17 May 2022) $
#$Revision: 275455 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/00/7130096.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_7130096
loop_
_publ_author_name
'Li, Sha'
'Sun, Yahan'
'Li, Xiaofang'
'Smaga, Oskar'
'Koniarz, Sebastian'
'Stępień, Marcin'
'Chmielewski, Piotr J.'
_publ_section_title
;
 1,3-Dipolar cycloaddition of polycyclic azomethine ylide to norcorroles:
 towards dibenzoullazine-fused derivatives
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D2CC02071H
_journal_year                    2022
_chemical_formula_moiety         'C84 H64 N6 Ni, 2(C6 H6)'
_chemical_formula_sum            'C96 H76 N6 Ni'
_chemical_formula_weight         1372.33
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2021-05-27
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-10-20 deposited with the CCDC.	2022-05-16 downloaded from the CCDC.
;
_cell_angle_alpha                104.320(4)
_cell_angle_beta                 108.420(5)
_cell_angle_gamma                98.286(4)
_cell_formula_units_Z            1
_cell_length_a                   11.8776(7)
_cell_length_b                   12.4674(5)
_cell_length_c                   13.0460(7)
_cell_measurement_reflns_used    7147
_cell_measurement_temperature    99.99(10)
_cell_measurement_theta_max      74.6960
_cell_measurement_theta_min      3.7420
_cell_volume                     1723.27(17)
_computing_cell_refinement       'CrysAlisPro 1.171.41.75a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.75a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.75a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 150'
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     66.00 109.00   0.50    5.00    --   59.37  30.00  60.00   86
  2  ω     20.00  66.00   0.50    5.00    --   59.37-126.00  30.00   92
  3  ω     28.00  61.00   0.50    5.00    --   59.37 -95.00-150.00   66
  4  ω     11.00  37.00   0.50    5.00    --   59.37 -30.00  60.00   52
  5  ω     10.00  36.00   0.50    5.00    --   59.37 -30.00 -90.00   52
  6  ω     11.00  37.00   0.50    5.00    --   59.37 -30.00  30.00   52
  7  ω     61.00  97.00   0.50    5.00    --   59.37  30.00-150.00   72
  8  ω     64.00 109.00   0.50    5.00    --   59.37  30.00 -90.00   90
  9  ω     10.00  35.00   0.50    5.00    --   59.37 -30.00-120.00   50
 10  ω    -96.00 -62.00   0.50    5.00    --  -61.12 -30.00  90.00   68
 11  ω     34.00  69.00   0.50    5.00    --   73.92 -95.00-120.00   70
 12  ω     68.00 107.00   0.50    5.00    --   73.92   0.00-120.00   78
 13  ω     42.00  82.00   0.50    5.00    --   73.92 -95.00  60.00   80
 14  ω     38.00  64.00   0.50    5.00    --   73.92 -95.00 120.00   52
 15  ω     38.00  66.00   0.50    5.00    --   73.92 -95.00 -60.00   56
 16  ω     37.00  63.00   0.50    5.00    --   73.92 -95.00  30.00   52
 17  ω     40.00  66.00   0.50    5.00    --   73.92   0.00-120.00   52
 18  ω   -117.00 -77.00   0.50    5.00    --  -74.77-126.00 -60.00   80
 19  ω   -120.00 -95.00   0.50    5.00    --  -74.77-126.00 120.00   50
 20  ω   -121.00 -85.00   0.50    5.00    --  -74.77 -30.00   0.00   72
 21  ω   -119.00 -93.00   0.50    5.00    --  -74.77 -30.00 -90.00   52
 22  ω   -121.00 -88.00   0.50    5.00    --  -75.16 -30.00 -30.00   66
 23  ω   -105.00 -67.00   0.50    5.00    --  -75.16 126.00 -90.00   76
 24  ω   -106.00 -34.00   0.50    5.00    --  -75.16 126.00 120.00  144
 25  ω    -62.00 -34.00   0.50    5.00    --  -75.16 126.00 -90.00   56
 26  ω     46.00  73.00   0.50    5.00    --   79.25 -95.00-120.00   54
 27  ω     39.00  64.00   0.50    5.00    --   79.25 -95.00 150.00   50
 28  ω     46.00 123.00   0.50    5.00    --   79.25  15.00-180.00  154
 29  ω     80.00 123.00   0.50    5.00    --   79.25  30.00 -60.00   86
 30  ω     54.00 126.00   0.50    5.00    --   79.25  15.00 -90.00  144
 31  ω     84.00 111.00   0.50    5.00    --   79.25-126.00  60.00   54
 32  ω     46.00 111.00   0.50    5.00    --   79.25-126.00-120.00  130
 33  ω     84.00 111.00   0.50    5.00    --   79.25-126.00 -90.00   54
 34  ω     92.00 120.00   0.50    5.00    --   79.25  15.00 120.00   56
 35  ω     62.00  89.00   0.50    5.00    --   79.25  15.00 120.00   54
 36  ω     41.00 111.00   0.50    5.00    --   79.25-126.00  30.00  140
 37  ω     42.00  67.00   0.50    5.00    --   79.25 -95.00 -30.00   50
 38  ω     94.00 121.00   0.50    5.00    --   83.00-138.00 117.33   54
 39  ω     41.00 103.00   0.50    5.00    --   83.00-109.00 127.40  124
 40  ω     39.00  87.00   0.50    5.00    --   83.00-138.00 117.33   96
 41  ω     44.00 104.00   0.50    5.00    --   83.00-108.00 -66.18  120
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix-Arc 150'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1088383000
_diffrn_orient_matrix_UB_12      -0.0294639000
_diffrn_orient_matrix_UB_13      0.0802153000
_diffrn_orient_matrix_UB_21      -0.0724485000
_diffrn_orient_matrix_UB_22      -0.0138086000
_diffrn_orient_matrix_UB_23      0.0771448000
_diffrn_orient_matrix_UB_31      -0.0524861000
_diffrn_orient_matrix_UB_32      -0.1273371000
_diffrn_orient_matrix_UB_33      -0.0691038000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0415
_diffrn_reflns_av_unetI/netI     0.0513
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            19555
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        65.000
_diffrn_reflns_theta_max         65.000
_diffrn_reflns_theta_min         3.759
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.840
_exptl_absorpt_correction_T_max  0.971
_exptl_absorpt_correction_T_min  0.926
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.75a (Rigaku Oxford Diffraction, 2020)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'dark orange'
_exptl_crystal_density_diffrn    1.322
_exptl_crystal_description       needle
_exptl_crystal_F_000             722
_exptl_crystal_size_max          0.142
_exptl_crystal_size_mid          0.066
_exptl_crystal_size_min          0.044
_refine_diff_density_max         0.881
_refine_diff_density_min         -0.741
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     472
_refine_ls_number_reflns         5833
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0996
_refine_ls_R_factor_gt           0.0705
_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)+(0.0739P)²+3.3640P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1790
_refine_ls_wR_factor_ref         0.1966
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4069
_reflns_number_total             5833
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2cc02071h3.cif
_cod_data_source_block           ov_osylid_auto
_cod_original_cell_volume        1723.27(16)
_cod_database_code               7130096
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C11 H10 N O'
_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.
;
_reflns_odcompleteness_completeness 95.48
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C8(H8), C55(H55), C43(H43), C42(H42), C40(H40), C7(H7), C24(H24), C32(H32),
 C41(H41), C53(H53), C34(H34), C27(H27), C25(H25), C26(H26), C104(H104),
 C103(H103), C102(H102), C101(H101), C105(H105), C100(H100)
2.b Idealised Me refined as rotating group:
 C59(H59A,H59B,H59C), C57(H57A,H57B,H57C), C58(H58A,H58B,H58C), C36(H36A,H36B,
 H36C), C37(H37A,H37B,H37C), C38(H38A,H38B,H38C)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.436
_oxdiff_exptl_absorpt_empirical_full_min 0.719
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.500000 0.000000 0.500000 0.0354(3) Uani 1 2 d S T P . .
N1 N 0.3286(3) 0.4307(3) 0.4929(3) 0.0341(8) Uani 1 1 d . . . . .
N21 N 0.4555(3) 0.1290(3) 0.4853(3) 0.0349(8) Uani 1 1 d . . . . .
N22 N 0.4937(3) 0.0452(3) 0.6377(3) 0.0344(8) Uani 1 1 d . . . . .
C44 C 0.3697(4) 0.4275(3) 0.3212(3) 0.0340(9) Uani 1 1 d . . . . .
C51 C 0.3524(4) 0.1171(3) 0.1751(3) 0.0326(9) Uani 1 1 d . . . . .
C56 C 0.4139(4) 0.1325(3) 0.1010(3) 0.0349(9) Uani 1 1 d . . . . .
C2 C 0.3858(4) 0.2826(3) 0.5394(3) 0.0334(9) Uani 1 1 d . . . . .
C22 C 0.3405(4) 0.3769(3) 0.5757(3) 0.0329(9) Uani 1 1 d . . . . .
C15 C 0.3630(4) 0.3732(3) 0.4057(3) 0.0330(9) Uani 1 1 d . . . . .
C4 C 0.4249(4) 0.1679(3) 0.3893(3) 0.0330(9) Uani 1 1 d . . . . .
C6 C 0.5391(4) 0.0070(3) 0.7280(3) 0.0329(9) Uani 1 1 d . . . . .
C52 C 0.2271(4) 0.1070(3) 0.1418(3) 0.0344(9) Uani 1 1 d . . . . .
C8 C 0.4928(4) 0.1770(3) 0.7878(3) 0.0362(10) Uani 1 1 d . . . . .
H8 H 0.482035 0.243555 0.834149 0.043 Uiso 1 1 calc R . . . .
C3 C 0.3919(4) 0.2754(3) 0.4300(3) 0.0326(9) Uani 1 1 d . . . . .
C5 C 0.4200(4) 0.0993(3) 0.2859(3) 0.0329(9) Uani 1 1 d . . . . .
C39 C 0.3259(4) 0.5265(3) 0.3197(3) 0.0368(10) Uani 1 1 d . . . . .
C54 C 0.2194(4) 0.1262(3) -0.0409(3) 0.0358(10) Uani 1 1 d . . . . .
C23 C 0.3003(4) 0.4210(3) 0.6662(3) 0.0354(9) Uani 1 1 d . . . . .
C55 C 0.3432(4) 0.1368(3) -0.0064(3) 0.0363(10) Uani 1 1 d . . . . .
H55 H 0.382980 0.147388 -0.057185 0.044 Uiso 1 1 calc R . . . .
C9 C 0.4655(4) 0.1470(3) 0.6701(3) 0.0338(9) Uani 1 1 d . . . . .
C43 C 0.4235(4) 0.3847(3) 0.2435(3) 0.0367(10) Uani 1 1 d . . . . .
H43 H 0.458944 0.321823 0.249162 0.044 Uiso 1 1 calc R . . . .
C42 C 0.4260(4) 0.4322(3) 0.1585(4) 0.0384(10) Uani 1 1 d . . . . .
H42 H 0.460198 0.401050 0.104604 0.046 Uiso 1 1 calc R . . . .
C40 C 0.3299(4) 0.5739(3) 0.2331(4) 0.0387(10) Uani 1 1 d . . . . .
H40 H 0.299379 0.639801 0.229370 0.046 Uiso 1 1 calc R . . . .
C7 C 0.5393(4) 0.0894(3) 0.8242(3) 0.0360(10) Uani 1 1 d . . . . .
H7 H 0.566002 0.086452 0.899950 0.043 Uiso 1 1 calc R . . . .
C59 C 0.5493(4) 0.1525(3) 0.1359(4) 0.0394(10) Uani 1 1 d . . . . .
H59A H 0.586276 0.167993 0.218313 0.059 Uiso 1 1 calc GR . . . .
H59B H 0.580772 0.217968 0.115506 0.059 Uiso 1 1 calc GR . . . .
H59C H 0.569766 0.084527 0.096860 0.059 Uiso 1 1 calc GR . . . .
C24 C 0.3029(4) 0.3660(3) 0.7485(4) 0.0386(10) Uani 1 1 d . . . . .
H24 H 0.330739 0.297800 0.742964 0.046 Uiso 1 1 calc R . . . .
C29 C 0.2460(4) 0.5745(3) 0.5834(4) 0.0376(10) Uani 1 1 d . . . . .
C32 C 0.2328(4) 0.6745(3) 0.4115(4) 0.0382(10) Uani 1 1 d . . . . .
H32 H 0.229025 0.709023 0.353617 0.046 Uiso 1 1 calc R . . . .
C30 C 0.2847(4) 0.5286(3) 0.4949(4) 0.0363(10) Uani 1 1 d . . . . .
C31 C 0.2802(4) 0.5778(3) 0.4076(4) 0.0363(10) Uani 1 1 d . . . . .
C33 C 0.1912(4) 0.7220(3) 0.4959(4) 0.0396(10) Uani 1 1 d . . . . .
C41 C 0.3771(4) 0.5269(4) 0.1541(4) 0.0416(10) Uani 1 1 d . . . . .
H41 H 0.376479 0.559358 0.095363 0.050 Uiso 1 1 calc R . . . .
C28 C 0.2540(4) 0.5191(3) 0.6717(4) 0.0364(10) Uani 1 1 d . . . . .
C53 C 0.1618(4) 0.1130(3) 0.0347(3) 0.0360(10) Uani 1 1 d . . . . .
H53 H 0.076513 0.107936 0.012835 0.043 Uiso 1 1 calc R . . . .
C35 C 0.1320(4) 0.8233(3) 0.4970(4) 0.0415(10) Uani 1 1 d . . . . .
C34 C 0.1985(4) 0.6706(3) 0.5808(4) 0.0398(10) Uani 1 1 d . . . . .
H34 H 0.170077 0.702247 0.639247 0.048 Uiso 1 1 calc R . . . .
C27 C 0.2159(4) 0.5608(4) 0.7622(4) 0.0417(10) Uani 1 1 d . . . . .
H27 H 0.184503 0.627031 0.767216 0.050 Uiso 1 1 calc R . . . .
C25 C 0.2661(4) 0.4086(4) 0.8369(4) 0.0411(10) Uani 1 1 d . . . . .
H25 H 0.269843 0.371018 0.892563 0.049 Uiso 1 1 calc R . . . .
C57 C 0.1554(4) 0.0833(4) 0.2152(4) 0.0390(10) Uani 1 1 d . . . . .
H57A H 0.180876 0.022851 0.246044 0.059 Uiso 1 1 calc GR . . . .
H57B H 0.067808 0.058857 0.168900 0.059 Uiso 1 1 calc GR . . . .
H57C H 0.171339 0.152832 0.277826 0.059 Uiso 1 1 calc GR . . . .
C1 C 0.4334(4) 0.1918(3) 0.5735(3) 0.0333(9) Uani 1 1 d . . . . .
C26 C 0.2232(5) 0.5071(4) 0.8442(4) 0.0470(11) Uani 1 1 d . . . . .
H26 H 0.198803 0.537733 0.905787 0.056 Uiso 1 1 calc R . . . .
C58 C 0.1455(4) 0.1289(4) -0.1575(4) 0.0432(11) Uani 1 1 d . . . . .
H58A H 0.200721 0.149668 -0.195354 0.065 Uiso 1 1 calc GR . . . .
H58B H 0.096631 0.185375 -0.150281 0.065 Uiso 1 1 calc GR . . . .
H58C H 0.091006 0.053427 -0.202670 0.065 Uiso 1 1 calc GR . . . .
C36 C 0.1888(5) 0.9147(4) 0.6134(4) 0.0471(12) Uani 1 1 d . . . . .
H36A H 0.173221 0.883176 0.670781 0.071 Uiso 1 1 calc GR . . . .
H36B H 0.152336 0.980148 0.611038 0.071 Uiso 1 1 calc GR . . . .
H36C H 0.277185 0.939330 0.633109 0.071 Uiso 1 1 calc GR . . . .
C37 C 0.1488(5) 0.8790(4) 0.4080(4) 0.0495(12) Uani 1 1 d . . . . .
H37A H 0.236289 0.905939 0.424538 0.074 Uiso 1 1 calc GR . . . .
H37B H 0.110446 0.943583 0.410797 0.074 Uiso 1 1 calc GR . . . .
H37C H 0.110447 0.822718 0.332006 0.074 Uiso 1 1 calc GR . . . .
C104 C 0.9353(5) 0.2398(4) 1.1286(5) 0.0570(13) Uani 1 1 d . . . . .
H104 H 0.931679 0.212635 1.189639 0.068 Uiso 1 1 calc R . . . .
C103 C 0.8465(5) 0.1882(4) 1.0213(5) 0.0552(13) Uani 1 1 d . . . . .
H103 H 0.782452 0.125619 1.008928 0.066 Uiso 1 1 calc R . . . .
C38 C -0.0050(5) 0.7789(4) 0.4669(5) 0.0569(13) Uani 1 1 d . . . . .
H38A H -0.039478 0.719192 0.392865 0.085 Uiso 1 1 calc GR . . . .
H38B H -0.045528 0.841695 0.463287 0.085 Uiso 1 1 calc GR . . . .
H38C H -0.017713 0.747241 0.525154 0.085 Uiso 1 1 calc GR . . . .
C102 C 0.8508(5) 0.2276(4) 0.9316(5) 0.0576(14) Uani 1 1 d . . . . .
H102 H 0.789889 0.192507 0.857775 0.069 Uiso 1 1 calc R . . . .
C101 C 0.9448(5) 0.3186(4) 0.9508(5) 0.0603(14) Uani 1 1 d . . . . .
H101 H 0.947874 0.345921 0.889736 0.072 Uiso 1 1 calc R . . . .
C105 C 1.0304(5) 0.3315(5) 1.1480(5) 0.0671(16) Uani 1 1 d . . . . .
H105 H 1.091408 0.366864 1.221734 0.080 Uiso 1 1 calc R . . . .
C100 C 1.0343(5) 0.3703(4) 1.0576(6) 0.0688(17) Uani 1 1 d . . . . .
H100 H 1.098538 0.432370 1.069366 0.083 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'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-5 -5 6 0.0563
-7 0 6 0.0368
7 0 -6 0.0348
7 -2 -4 0.0353
6 -6 0 0.0694
3 -8 -1 0.0641
1 7 2 0.0445
2 1 6 0.0329
-2 -1 -6 0.0110
1 -8 2 0.0671
-7 3 -1 0.0058
-7 -1 1 0.0130
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
N21 Ni1 N21 180.0 2_656 . ?
N22 Ni1 N21 94.83(14) 2_656 . ?
N22 Ni1 N21 94.83(14) . 2_656 ?
N22 Ni1 N21 85.17(14) 2_656 2_656 ?
N22 Ni1 N21 85.17(14) . . ?
N22 Ni1 N22 180.0 . 2_656 ?
C22 N1 C15 111.9(3) . . ?
C22 N1 C30 124.1(3) . . ?
C30 N1 C15 124.0(3) . . ?
C4 N21 Ni1 129.7(3) . . ?
C1 N21 Ni1 115.8(2) . . ?
C1 N21 C4 114.0(3) . . ?
C6 N22 Ni1 129.2(3) . . ?
C9 N22 Ni1 117.6(3) . . ?
C9 N22 C6 111.5(3) . . ?
C39 C44 C15 119.8(4) . . ?
C43 C44 C15 120.3(4) . . ?
C43 C44 C39 119.8(4) . . ?
C56 C51 C5 120.0(4) . . ?
C52 C51 C56 120.6(4) . . ?
C52 C51 C5 119.2(4) . . ?
C51 C56 C59 122.6(4) . . ?
C55 C56 C51 117.4(4) . . ?
C55 C56 C59 119.9(4) . . ?
C22 C2 C3 109.4(3) . . ?
C22 C2 C1 143.1(4) . . ?
C3 C2 C1 107.4(3) . . ?
N1 C22 C2 104.9(3) . . ?
N1 C22 C23 118.4(3) . . ?
C2 C22 C23 136.5(4) . . ?
N1 C15 C44 117.6(3) . . ?
C3 C15 N1 106.6(3) . . ?
C3 C15 C44 135.6(4) . . ?
N21 C4 C3 103.4(3) . . ?
C5 C4 N21 119.8(3) . . ?
C5 C4 C3 136.3(4) . . ?
N22 C6 C5 121.1(3) . 2_656 ?
N22 C6 C7 106.4(3) . . ?
C7 C6 C5 132.4(4) . 2_656 ?
C51 C52 C53 119.5(4) . . ?
C51 C52 C57 122.7(4) . . ?
C53 C52 C57 117.7(4) . . ?
C9 C8 C7 106.9(3) . . ?
C2 C3 C4 107.4(3) . . ?
C15 C3 C2 106.7(3) . . ?
C15 C3 C4 145.9(4) . . ?
C4 C5 C51 122.2(3) . . ?
C4 C5 C6 123.5(3) . 2_656 ?
C6 C5 C51 113.5(3) 2_656 . ?
C44 C39 C40 117.8(4) . . ?
C44 C39 C31 120.0(4) . . ?
C40 C39 C31 122.2(4) . . ?
C55 C54 C53 118.5(4) . . ?
C55 C54 C58 121.6(4) . . ?
C53 C54 C58 119.9(4) . . ?
C24 C23 C22 121.0(4) . . ?
C24 C23 C28 119.2(4) . . ?
C28 C23 C22 119.8(4) . . ?
C54 C55 C56 122.8(4) . . ?
N22 C9 C8 107.4(3) . . ?
N22 C9 C1 109.2(3) . . ?
C8 C9 C1 142.7(4) . . ?
C42 C43 C44 121.3(4) . . ?
C43 C42 C41 118.4(4) . . ?
C41 C40 C39 121.2(4) . . ?
C8 C7 C6 107.8(4) . . ?
C25 C24 C23 121.4(4) . . ?
C30 C29 C28 119.3(4) . . ?
C30 C29 C34 117.2(4) . . ?
C34 C29 C28 123.5(4) . . ?
C33 C32 C31 122.8(4) . . ?
N1 C30 C29 118.7(4) . . ?
N1 C30 C31 119.0(4) . . ?
C29 C30 C31 122.3(4) . . ?
C32 C31 C39 123.9(4) . . ?
C32 C31 C30 117.2(4) . . ?
C30 C31 C39 118.9(4) . . ?
C32 C33 C35 123.2(4) . . ?
C32 C33 C34 117.8(4) . . ?
C34 C33 C35 118.9(4) . . ?
C40 C41 C42 121.2(4) . . ?
C23 C28 C29 119.7(4) . . ?
C27 C28 C23 118.4(4) . . ?
C27 C28 C29 121.9(4) . . ?
C52 C53 C54 121.2(4) . . ?
C33 C35 C37 111.3(4) . . ?
C36 C35 C33 110.9(4) . . ?
C36 C35 C37 107.8(4) . . ?
C36 C35 C38 110.6(4) . . ?
C38 C35 C33 108.0(4) . . ?
C38 C35 C37 108.3(4) . . ?
C33 C34 C29 122.7(4) . . ?
C26 C27 C28 121.1(4) . . ?
C24 C25 C26 119.4(4) . . ?
N21 C1 C2 106.9(3) . . ?
N21 C1 C9 111.7(3) . . ?
C2 C1 C9 141.4(4) . . ?
C27 C26 C25 120.3(4) . . ?
C103 C104 C105 120.6(6) . . ?
C104 C103 C102 120.1(5) . . ?
C101 C102 C103 119.3(5) . . ?
C100 C101 C102 121.0(6) . . ?
C100 C105 C104 118.9(5) . . ?
C101 C100 C105 120.1(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 N21 1.798(3) . ?
Ni1 N21 1.798(3) 2_656 ?
Ni1 N22 1.774(3) 2_656 ?
Ni1 N22 1.774(3) . ?
N1 C22 1.388(5) . ?
N1 C15 1.396(5) . ?
N1 C30 1.393(5) . ?
N21 C4 1.415(5) . ?
N21 C1 1.345(5) . ?
N22 C6 1.362(5) . ?
N22 C9 1.359(5) . ?
C44 C15 1.446(5) . ?
C44 C39 1.408(5) . ?
C44 C43 1.399(6) . ?
C51 C56 1.415(6) . ?
C51 C52 1.389(6) . ?
C51 C5 1.503(5) . ?
C56 C55 1.406(6) . ?
C56 C59 1.490(6) . ?
C2 C22 1.401(5) . ?
C2 C3 1.434(5) . ?
C2 C1 1.440(5) . ?
C22 C23 1.427(5) . ?
C15 C3 1.395(5) . ?
C4 C3 1.471(5) . ?
C4 C5 1.385(5) . ?
C6 C5 1.465(5) 2_656 ?
C6 C7 1.411(5) . ?
C52 C53 1.393(6) . ?
C52 C57 1.520(5) . ?
C8 C9 1.404(5) . ?
C8 C7 1.409(5) . ?
C39 C40 1.409(6) . ?
C39 C31 1.467(6) . ?
C54 C55 1.371(6) . ?
C54 C53 1.394(6) . ?
C54 C58 1.509(6) . ?
C23 C24 1.406(6) . ?
C23 C28 1.406(5) . ?
C9 C1 1.467(5) . ?
C43 C42 1.386(5) . ?
C42 C41 1.393(6) . ?
C40 C41 1.371(6) . ?
C24 C25 1.373(6) . ?
C29 C30 1.399(6) . ?
C29 C28 1.468(6) . ?
C29 C34 1.400(6) . ?
C32 C31 1.398(5) . ?
C32 C33 1.384(6) . ?
C30 C31 1.412(6) . ?
C33 C35 1.531(6) . ?
C33 C34 1.397(6) . ?
C28 C27 1.405(6) . ?
C35 C36 1.528(6) . ?
C35 C37 1.541(6) . ?
C35 C38 1.529(7) . ?
C27 C26 1.382(6) . ?
C25 C26 1.389(6) . ?
C104 C103 1.382(7) . ?
C104 C105 1.396(8) . ?
C103 C102 1.390(7) . ?
C102 C101 1.382(7) . ?
C101 C100 1.381(8) . ?
C105 C100 1.391(8) . ?
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-5.1663 -4.5540 5.9608 0.0500 0.8970 0.4391
-6.8631 -0.3718 6.0311 -0.2522 0.9676 -0.0092
6.8631 0.3718 -6.0311 0.2522 -0.9676 0.0092
7.4238 -2.0213 -4.1691 0.5331 -0.8316 0.1558
5.6576 -6.2815 0.1170 0.8102 -0.3141 0.4948
2.8552 -7.5213 -0.9201 0.4586 -0.1740 0.8715
0.5129 6.7427 1.6560 -0.0100 -0.0025 -0.9999
2.2974 1.4450 5.7253 0.6667 0.2553 -0.7002
-2.2974 -1.4450 -5.7253 -0.6667 -0.2553 0.7002
1.0434 -8.0901 1.9346 0.5071 0.1854 0.8417
-6.9488 3.3624 -0.7782 -0.9178 0.3970 -0.0097
-7.1392 -1.2299 1.3407 -0.6332 0.6376 0.4387
