#------------------------------------------------------------------------------
#$Date: 2022-05-17 00:55:14 +0300 (Tue, 17 May 2022) $
#$Revision: 275455 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/00/7130099.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_7130099
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_absolute_configuration unk
_chemical_formula_moiety         'C84 H72 N6 Ni'
_chemical_formula_sum            'C84 H72 N6 Ni'
_chemical_formula_weight         1224.18
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2021-09-28
_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                90
_cell_angle_beta                 91.810(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.0097(6)
_cell_length_b                   28.3409(11)
_cell_length_c                   19.4461(6)
_cell_measurement_reflns_used    16478
_cell_measurement_temperature    99.99(10)
_cell_measurement_theta_max      64.0870
_cell_measurement_theta_min      2.7280
_cell_volume                     7717.2(5)
_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 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     55.00  89.00   0.50    7.00    --   59.64-129.00  -5.00   68
  2  ω     39.00  64.00   0.50    7.00    --   59.64-142.00-176.00   50
  3  ω    -67.00 -40.00   0.50    7.00    --  -61.19 142.00-120.00   54
  4  ω    -63.00 -19.00   0.50    7.00    --  -61.19 129.00  67.00   88
  5  ω     68.00 107.00   0.50    7.00    --   74.16-129.00  -5.00   78
  6  ω     49.00  75.00   0.50    7.00    --   74.45-142.00-176.00   52
  7  ω     68.00  93.00   0.50    7.00    --   74.45 142.00-120.00   50
  8  ω   -120.00 -95.00   0.50    7.00    --  -74.72-129.00  -5.00   50
  9  ω   -104.00 -68.00   0.50    7.00    --  -74.72 129.00  67.00   72
 10  ω   -117.00 -64.00   0.50    7.00    --  -74.72-142.00-176.00  106
 11  ω    -98.00 -73.00   0.50    7.00    --  -75.11 142.00-120.00   50
 12  ω    -93.00 -68.00   0.50    7.00    --  -75.11 129.00  67.00   50
 13  ω   -113.00 -88.00   0.50    7.00    --  -75.11-129.00  -5.00   50
 14  ω     62.00 104.00   0.50    7.00    --   59.64  30.00-150.00   84
 15  ω     23.00  70.00   0.50    7.00    --   59.64 -95.00-120.00   94
 16  ω     11.00  36.00   0.50    7.00    --   59.64 -30.00-120.00   50
 17  ω     11.00  36.00   0.50    7.00    --   59.64 -30.00  60.00   50
 18  ω     10.00  35.00   0.50    7.00    --   59.64 -30.00   0.00   50
 19  ω     10.00  36.00   0.50    7.00    --   59.64 -30.00 -90.00   52
 20  ω     10.00  35.00   0.50    7.00    --   59.64 -30.00 -60.00   50
 21  ω     10.00  35.00   0.50    7.00    --   59.64 -30.00-150.00   50
 22  ω     11.00  36.00   0.50    7.00    --   59.64 -30.00-180.00   50
 23  ω     37.00  84.00   0.50    7.00    --   74.45 -95.00  60.00   94
 24  ω     91.00 123.00   0.50    7.00    --   74.45  30.00-120.00   64
 25  ω   -120.00 -95.00   0.50    7.00    --  -74.72-126.00  60.00   50
 26  ω   -122.00 -80.00   0.50    7.00    --  -74.72 -30.00 -30.00   84
 27  ω   -115.00 -84.00   0.50    7.00    --  -74.72-126.00  30.00   62
 28  ω   -123.00 -87.00   0.50    7.00    --  -75.11 -30.00  30.00   72
 29  ω    -99.00 -37.00   0.50    7.00    --  -79.16 139.00  93.81  124
 30  ω   -109.00 -60.00   0.50    7.00    --  -79.16 123.00  78.36   98
 31  ω   -108.00 -83.00   0.50    7.00    --  -79.16 123.00   9.98   50
 32  ω    -66.00 -39.00   0.50    7.00    --  -79.16 139.00   2.08   54
 33  ω   -109.00 -63.00   0.50    7.00    --  -79.16 123.00 -16.72   92
 34  ω     43.00 107.00   0.50    7.00    --   79.16-119.00  28.06  128
 35  ω     36.00  71.00   0.50    7.00    --   79.16-116.00 -46.01   70
;
_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      0.0465006000
_diffrn_orient_matrix_UB_12      0.0462635000
_diffrn_orient_matrix_UB_13      -0.0235500000
_diffrn_orient_matrix_UB_21      -0.0684321000
_diffrn_orient_matrix_UB_22      0.0283642000
_diffrn_orient_matrix_UB_23      0.0446671000
_diffrn_orient_matrix_UB_31      0.0725498000
_diffrn_orient_matrix_UB_32      -0.0028210000
_diffrn_orient_matrix_UB_33      0.0611139000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_unetI/netI     0.0901
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            22671
_diffrn_reflns_point_group_measured_fraction_full 0.921
_diffrn_reflns_point_group_measured_fraction_max 0.921
_diffrn_reflns_theta_full        62.496
_diffrn_reflns_theta_max         62.496
_diffrn_reflns_theta_min         2.757
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.694
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.65114
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.75a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.054
_exptl_crystal_description       block
_exptl_crystal_F_000             2584
_exptl_crystal_size_max          0.137
_exptl_crystal_size_mid          0.098
_exptl_crystal_size_min          0.085
_refine_diff_density_max         1.897
_refine_diff_density_min         -0.612
_refine_diff_density_rms         0.107
_refine_ls_abs_structure_details
;
 Flack x determined using 4331 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.27(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1604
_refine_ls_number_reflns         22671
_refine_ls_number_restraints     1274
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.1490
_refine_ls_R_factor_gt           0.1017
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2620
_refine_ls_wR_factor_ref         0.3042
_reflns_Friedel_coverage         0.807
_reflns_Friedel_fraction_full    0.842
_reflns_Friedel_fraction_max     0.842
_reflns_number_gt                13816
_reflns_number_total             22671
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2cc02071h3.cif
_cod_data_source_block           1_tw_sq
_cod_database_code               7130099
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'Ni1 C100 H100 N4 Ni1'
_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 99.58
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.620(5)
 0.380(5)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 C90-C155 \\sim C99-C165
 with sigma of 0.005
4. Uiso/Uaniso restraints and constraints
C147 \\sim C148 \\sim C149: within 2A with sigma of 0.001 and sigma for
terminal atoms of 0.0001
All non-hydrogen atoms have similar U: within 1.6A with sigma of 0.01 and sigma
for terminal atoms of 0.01
5.a Ternary CH refined with riding coordinates:
 C6(H6), C7(H7), C15(H15), C16(H16), C19(H19), C20(H20), C43(H43), C44(H44),
 C92(H92), C93(H93), C101(H101), C102(H102), C103(H103), C104(H104), C129(H129),
  C130(H130)
5.b Me refined with riding coordinates:
 C40(H40A,H40B,H40C), C41(H41A,H41B,H41C), C42(H42A,H42B,H42C), C59(H59A,H59B,
 H59C), C60(H60A,H60B,H60C), C61(H61A,H61B,H61C), C126(H12A,H12B,H12C),
 C127(H12D,H12E,H12F), C128(H12G,H12H,H12I), C152(H15A,H15B,H15C), C153(H15D,
 H15E,H15F), C154(H15G,H15H,H15I)
5.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C11(H11), C12(H12), C25(H25), C24(H24), C23(H23), C26(H26),
 C29(H29), C31(H31), C34(H34), C35(H35), C36(H36), C37(H37), C47(H47), C48(H48),
  C49(H49), C50(H50), C55(H55), C57(H57), C66(H66), C65(H65), C64(H64),
 C63(H63), C70(H70), C72(H72), C80(H80), C83(H83), C02W(H02W), C87(H87),
 C88(H88), C96(H96), C97(H97), C109(H109), C110(H110), C107(H107), C108(H108),
 C119(H119), C120(H120), C121(H121), C122(H122), C123(H123), C133(H133),
 C134(H134), C135(H135), C136(H136), C139(H139), C141(H141), C146(H146),
 C147(H147), C148(H148), C149(H149), C157(H157), C159(H159), C167(H167),
 C169(H169)
5.d Fitted hexagon refined as free rotating group:
 C25(C24,C23,C22,C27,C26), C62(C67,C66,C65,C64,C63), C109(C110,C111,C113,C107,
 C108), C145(C146,C147,C148,C149,C150)
5.e Idealised Me refined as rotating group:
 C74(H74A,H74B,H74C), C75(H75A,H75B,H75C), C76(H76A,H76B,H76C), C79(H79A,H79B,
 H79C), C82(H82A,H82B,H82C), C85(H85A,H85B,H85C), C161(H16A,H16B,H16C),
 C162(H16D,H16E,H16F), C163(H16G,H16H,H16I), C164(H16J,H16K,H16L), C171(H17A,
 H17B,H17C), C172(H17D,H17E,H17F)
;
_platon_squeeze_void_probe_radius 1.20
_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 1.561
_oxdiff_exptl_absorpt_empirical_full_min 0.687
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -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 0.60375(13) 0.49936(7) 0.76971(9) 0.0360(5) Uani 1 1 d . U . . .
N1 N 0.6231(8) 0.5567(3) 0.8063(5) 0.040(2) Uani 1 1 d . U . . .
N2 N 0.5264(7) 0.5285(3) 0.7037(5) 0.036(2) Uani 1 1 d . U . . .
N3 N 0.5652(7) 0.4402(4) 0.7434(5) 0.037(2) Uani 1 1 d . U . . .
N4 N 0.6634(7) 0.4704(4) 0.8416(5) 0.038(2) Uani 1 1 d . U . . .
N21 N 0.4301(7) 0.6136(4) 0.5467(5) 0.037(2) Uani 1 1 d . U . . .
N45 N 0.8400(8) 0.3841(4) 0.9594(5) 0.043(2) Uani 1 1 d . U . . .
C00O C 0.3438(9) 0.6393(5) 0.5468(6) 0.038(2) Uani 1 1 d . U . . .
C1 C 0.6536(9) 0.5712(5) 0.8682(6) 0.038(3) Uani 1 1 d . U . . .
C2 C 0.6323(10) 0.6197(5) 0.8734(6) 0.047(3) Uani 1 1 d . U . . .
H2 H 0.649614 0.639519 0.911171 0.057 Uiso 1 1 calc R . . . .
C3 C 0.5816(9) 0.6337(5) 0.8139(6) 0.043(3) Uani 1 1 d . U . . .
H3 H 0.556628 0.664218 0.804428 0.052 Uiso 1 1 calc R . . . .
C4 C 0.5745(10) 0.5939(5) 0.7707(7) 0.044(3) Uani 1 1 d . U . . .
C5 C 0.5179(8) 0.5753(4) 0.7132(6) 0.033(2) Uani 1 1 d . U . . .
C6 C 0.4509(8) 0.5950(4) 0.6659(5) 0.027(2) Uani 1 1 d . U . . .
H6 H 0.404231 0.615450 0.689879 0.032 Uiso 1 1 calc R . . . .
C7 C 0.3989(8) 0.5516(4) 0.6305(6) 0.035(2) Uani 1 1 d . U . . .
H7 H 0.329644 0.549807 0.641234 0.042 Uiso 1 1 calc R . . . .
C8 C 0.4584(8) 0.5093(4) 0.6621(5) 0.031(2) Uani 1 1 d . U . . .
C9 C 0.4360(9) 0.4628(4) 0.6603(6) 0.037(2) Uani 1 1 d . U . . .
C10 C 0.4892(9) 0.4275(5) 0.7060(6) 0.041(3) Uani 1 1 d . U . . .
C11 C 0.4710(10) 0.3811(5) 0.7210(7) 0.048(3) Uani 1 1 d . U . . .
H11 H 0.424308 0.361756 0.698411 0.058 Uiso 1 1 calc R . . . .
C12 C 0.5299(9) 0.3675(5) 0.7728(7) 0.045(3) Uani 1 1 d . U . . .
H12 H 0.531176 0.337409 0.794267 0.054 Uiso 1 1 calc R . . . .
C13 C 0.5892(9) 0.4059(5) 0.7895(6) 0.038(2) Uani 1 1 d . U . . .
C14 C 0.6485(9) 0.4249(5) 0.8462(6) 0.041(3) Uani 1 1 d . U . . .
C15 C 0.6865(9) 0.4031(5) 0.9097(6) 0.040(3) Uani 1 1 d . U . . .
H15 H 0.635725 0.386045 0.934919 0.048 Uiso 1 1 calc R . . . .
C16 C 0.7246(8) 0.4470(4) 0.9507(6) 0.036(2) Uani 1 1 d . U . . .
H16 H 0.693512 0.449644 0.996110 0.043 Uiso 1 1 calc R . . . .
C17 C 0.6978(9) 0.4891(4) 0.9041(5) 0.036(2) Uani 1 1 d . U . . .
C18 C 0.6936(9) 0.5371(4) 0.9179(6) 0.036(2) Uani 1 1 d . U . . .
C19 C 0.4161(9) 0.5612(4) 0.5491(6) 0.039(3) Uani 1 1 d . U . . .
H19 H 0.476831 0.545499 0.536203 0.046 Uiso 1 1 calc R . . . .
C20 C 0.4963(8) 0.6218(4) 0.6070(6) 0.035(2) Uani 1 1 d . U . . .
H20 H 0.558700 0.606353 0.597376 0.042 Uiso 1 1 calc R . . . .
C25 C 0.1919(5) 0.5167(3) 0.4105(4) 0.055(3) Uani 1 1 d . U . . .
H25 H 0.141733 0.506562 0.379979 0.067 Uiso 1 1 calc R . . . .
C24 C 0.2673(6) 0.4864(2) 0.4270(4) 0.046(3) Uani 1 1 d G U . . .
H24 H 0.268657 0.455647 0.407781 0.056 Uiso 1 1 calc R . . . .
C23 C 0.3407(5) 0.5012(3) 0.4717(4) 0.059(3) Uani 1 1 d G U . . .
H23 H 0.392224 0.480577 0.482998 0.071 Uiso 1 1 calc R . . . .
C22 C 0.3387(5) 0.5463(3) 0.4999(4) 0.048(3) Uani 1 1 d G U . . .
C27 C 0.2633(6) 0.5765(2) 0.4834(4) 0.043(3) Uani 1 1 d G U . . .
C26 C 0.1899(5) 0.5617(3) 0.4387(4) 0.053(3) Uani 1 1 d G U . . .
H26 H 0.138378 0.582408 0.427397 0.064 Uiso 1 1 calc R . . . .
C28 C 0.2601(8) 0.6227(5) 0.5143(6) 0.038(2) Uani 1 1 d . U . . .
C29 C 0.1804(9) 0.6512(5) 0.5161(6) 0.041(3) Uani 1 1 d . U . . .
H29 H 0.122657 0.638696 0.496674 0.049 Uiso 1 1 calc R . . . .
C30 C 0.1762(9) 0.6955(5) 0.5429(6) 0.043(3) Uani 1 1 d . U . . .
C31 C 0.2639(9) 0.7141(5) 0.5697(6) 0.044(3) Uani 1 1 d . U . . .
H31 H 0.266085 0.745891 0.584918 0.052 Uiso 1 1 calc R . . . .
C32 C 0.3458(9) 0.6872(4) 0.5742(6) 0.040(3) Uani 1 1 d . U . . .
C33 C 0.4330(10) 0.7042(5) 0.6005(7) 0.051(3) Uani 1 1 d . U . . .
C34 C 0.4575(12) 0.7535(5) 0.6104(7) 0.058(3) Uani 1 1 d . U . . .
H34 H 0.409291 0.776234 0.600159 0.070 Uiso 1 1 calc R . . . .
C35 C 0.5479(12) 0.7704(6) 0.6344(8) 0.069(4) Uani 1 1 d . U . . .
H35 H 0.560116 0.803258 0.638032 0.083 Uiso 1 1 calc R . . . .
C36 C 0.6173(12) 0.7380(6) 0.6522(8) 0.070(4) Uani 1 1 d . U . . .
H36 H 0.675176 0.748402 0.674041 0.084 Uiso 1 1 calc R . . . .
C37 C 0.6035(12) 0.6887(6) 0.6382(8) 0.066(4) Uani 1 1 d . U . . .
H37 H 0.654659 0.666865 0.643820 0.080 Uiso 1 1 calc R . . . .
C38 C 0.5140(10) 0.6740(5) 0.6163(7) 0.050(3) Uani 1 1 d . U . . .
C39 C 0.0880(11) 0.7260(6) 0.5453(7) 0.057(3) Uani 1 1 d . U . . .
C40 C 0.0112(10) 0.7100(6) 0.4896(8) 0.062(4) Uani 1 1 d . U . . .
H40A H -0.001775 0.676277 0.495057 0.094 Uiso 1 1 calc R . . . .
H40B H -0.047782 0.727957 0.495465 0.094 Uiso 1 1 calc R . . . .
H40C H 0.035245 0.715864 0.443617 0.094 Uiso 1 1 calc R . . . .
C41 C 0.0403(12) 0.7166(6) 0.6149(8) 0.076(4) Uani 1 1 d . U . . .
H41A H 0.030071 0.682574 0.620349 0.114 Uiso 1 1 calc R . . . .
H41B H 0.081953 0.728135 0.652640 0.114 Uiso 1 1 calc R . . . .
H41C H -0.021189 0.732982 0.615556 0.114 Uiso 1 1 calc R . . . .
C42 C 0.1051(11) 0.7776(5) 0.5347(8) 0.061(3) Uani 1 1 d . U . . .
H42A H 0.044484 0.794719 0.537019 0.091 Uiso 1 1 calc R . . . .
H42B H 0.149681 0.789351 0.570612 0.091 Uiso 1 1 calc R . . . .
H42C H 0.132391 0.782650 0.489458 0.091 Uiso 1 1 calc R . . . .
C43 C 0.7763(9) 0.3714(5) 0.8997(6) 0.040(3) Uani 1 1 d . U . . .
H43 H 0.807807 0.383014 0.857512 0.049 Uiso 1 1 calc R . . . .
C44 C 0.8370(10) 0.4360(5) 0.9607(6) 0.046(3) Uani 1 1 d . U . . .
H44 H 0.871379 0.448642 0.920279 0.056 Uiso 1 1 calc R . . . .
C46 C 0.7620(10) 0.3201(5) 0.8912(7) 0.049(3) Uani 1 1 d . U . . .
C47 C 0.7425(10) 0.3004(5) 0.8285(7) 0.052(3) Uani 1 1 d . U . . .
H47 H 0.739820 0.319803 0.788671 0.063 Uiso 1 1 calc R . . . .
C48 C 0.7262(9) 0.2518(5) 0.8223(7) 0.047(3) Uani 1 1 d . U . . .
H48 H 0.708553 0.238607 0.778819 0.056 Uiso 1 1 calc R . . . .
C49 C 0.7358(10) 0.2237(6) 0.8788(7) 0.059(3) Uani 1 1 d . U . . .
H49 H 0.734547 0.190362 0.873596 0.070 Uiso 1 1 calc R . . . .
C50 C 0.7474(10) 0.2431(5) 0.9433(8) 0.054(3) Uani 1 1 d . U . . .
H50 H 0.747262 0.223487 0.982866 0.065 Uiso 1 1 calc R . . . .
C51 C 0.7594(10) 0.2917(6) 0.9503(7) 0.053(3) Uani 1 1 d . U . . .
C52 C 0.7753(10) 0.3144(5) 1.0174(7) 0.054(3) Uani 1 1 d . U . . .
C53 C 0.8096(10) 0.3615(6) 1.0209(7) 0.055(3) Uani 1 1 d . U . . .
C54 C 0.8279(12) 0.3821(6) 1.0857(7) 0.062(3) Uani 1 1 d . U . . .
C55 C 0.7972(13) 0.3595(6) 1.1459(8) 0.070(4) Uani 1 1 d . U . . .
H55 H 0.803383 0.375372 1.188790 0.084 Uiso 1 1 calc R . . . .
C56 C 0.7583(14) 0.3146(7) 1.1435(8) 0.079(4) Uani 1 1 d . U . . .
C57 C 0.7495(12) 0.2933(6) 1.0791(7) 0.070(4) Uani 1 1 d . U . . .
H57 H 0.724240 0.262217 1.076953 0.084 Uiso 1 1 calc R . . . .
C58 C 0.7222(19) 0.2912(8) 1.2081(9) 0.099(4) Uani 1 1 d . U . . .
C59 C 0.7696(18) 0.2434(7) 1.2137(10) 0.107(6) Uani 1 1 d . U . . .
H59A H 0.839114 0.247339 1.215804 0.160 Uiso 1 1 calc R . . . .
H59B H 0.749212 0.227465 1.255506 0.160 Uiso 1 1 calc R . . . .
H59C H 0.751158 0.224288 1.173396 0.160 Uiso 1 1 calc R . . . .
C60 C 0.7591(17) 0.3173(7) 1.2727(9) 0.100(5) Uani 1 1 d . U . . .
H60A H 0.829127 0.316955 1.274348 0.150 Uiso 1 1 calc R . . . .
H60B H 0.736436 0.349983 1.271364 0.150 Uiso 1 1 calc R . . . .
H60C H 0.735456 0.301570 1.313694 0.150 Uiso 1 1 calc R . . . .
C61 C 0.6161(19) 0.2912(9) 1.2044(11) 0.127(6) Uani 1 1 d . U . . .
H61A H 0.592840 0.323736 1.200900 0.191 Uiso 1 1 calc R . . . .
H61B H 0.593741 0.273323 1.163853 0.191 Uiso 1 1 calc R . . . .
H61C H 0.591795 0.276500 1.245962 0.191 Uiso 1 1 calc R . . . .
C62 C 0.8802(7) 0.4284(3) 1.0872(5) 0.061(3) Uani 1 1 d . U . . .
C67 C 0.8854(7) 0.4538(3) 1.0263(4) 0.052(3) Uani 1 1 d G U . . .
C66 C 0.9327(7) 0.4970(3) 1.0259(4) 0.058(3) Uani 1 1 d G U . . .
H66 H 0.936292 0.514363 0.984293 0.070 Uiso 1 1 calc R . . . .
C65 C 0.9747(8) 0.5146(3) 1.0863(5) 0.083(4) Uani 1 1 d G U . . .
H65 H 1.007055 0.544066 1.085950 0.099 Uiso 1 1 calc R . . . .
C64 C 0.9695(8) 0.4891(4) 1.1471(4) 0.088(4) Uani 1 1 d G U . . .
H64 H 0.998227 0.501191 1.188389 0.105 Uiso 1 1 calc R . . . .
C63 C 0.9222(8) 0.4460(4) 1.1476(4) 0.070(4) Uani 1 1 d G U . . .
H63 H 0.918637 0.428613 1.189171 0.084 Uiso 1 1 calc R . . . .
C68 C 0.7075(8) 0.5556(4) 0.9888(6) 0.036(2) Uani 1 1 d . U . . .
C69 C 0.6432(8) 0.5454(4) 1.0369(6) 0.037(2) Uani 1 1 d . U . . .
C70 C 0.6558(9) 0.5630(5) 1.1071(6) 0.042(3) Uani 1 1 d . U . . .
H70 H 0.611840 0.555066 1.141477 0.050 Uiso 1 1 calc R . . . .
C71 C 0.7340(11) 0.5917(5) 1.1223(6) 0.051(3) Uani 1 1 d . U . . .
C72 C 0.7962(11) 0.6019(5) 1.0747(7) 0.050(3) Uani 1 1 d . U . . .
H72 H 0.850468 0.620550 1.086932 0.060 Uiso 1 1 calc R . . . .
C73 C 0.7841(10) 0.5857(5) 1.0052(7) 0.049(3) Uani 1 1 d . U . . .
C74 C 0.8562(11) 0.6021(5) 0.9507(7) 0.059(4) Uani 1 1 d . U . . .
H74A H 0.835838 0.632637 0.931595 0.088 Uiso 1 1 calc GR . . . .
H74B H 0.858301 0.578749 0.913586 0.088 Uiso 1 1 calc GR . . . .
H74C H 0.919885 0.605293 0.972517 0.088 Uiso 1 1 calc GR . . . .
C75 C 0.7427(11) 0.6106(5) 1.1952(7) 0.058(3) Uani 1 1 d . U . . .
H75A H 0.772522 0.586698 1.225294 0.087 Uiso 1 1 calc GR . . . .
H75B H 0.679015 0.618176 1.211573 0.087 Uiso 1 1 calc GR . . . .
H75C H 0.782116 0.639169 1.195899 0.087 Uiso 1 1 calc GR . . . .
C76 C 0.5475(9) 0.5201(5) 1.0209(6) 0.045(3) Uani 1 1 d . U . . .
H76A H 0.553088 0.500836 0.979340 0.068 Uiso 1 1 calc GR . . . .
H76B H 0.496849 0.543585 1.013429 0.068 Uiso 1 1 calc GR . . . .
H76C H 0.531697 0.499776 1.059680 0.068 Uiso 1 1 calc GR . . . .
C77 C 0.3480(9) 0.4427(5) 0.6277(6) 0.042(3) Uani 1 1 d . U . . .
C78 C 0.3544(9) 0.4106(4) 0.5741(6) 0.036(2) Uani 1 1 d . U . . .
C79 C 0.4474(10) 0.3991(5) 0.5399(7) 0.048(3) Uani 1 1 d . U . . .
H79A H 0.489814 0.426540 0.542617 0.072 Uiso 1 1 calc GR . . . .
H79B H 0.434207 0.391012 0.491469 0.072 Uiso 1 1 calc GR . . . .
H79C H 0.478133 0.372247 0.563350 0.072 Uiso 1 1 calc GR . . . .
C80 C 0.2680(10) 0.3872(5) 0.5486(7) 0.050(3) Uani 1 1 d . U . . .
H80 H 0.271796 0.364506 0.512846 0.060 Uiso 1 1 calc R . . . .
C81 C 0.1794(10) 0.3976(5) 0.5760(7) 0.054(3) Uani 1 1 d . U . . .
C82 C 0.0900(11) 0.3708(6) 0.5511(9) 0.073(4) Uani 1 1 d . U . . .
H82A H 0.058649 0.388164 0.513068 0.109 Uiso 1 1 calc GR . . . .
H82B H 0.045943 0.367831 0.589007 0.109 Uiso 1 1 calc GR . . . .
H82C H 0.108138 0.339357 0.535242 0.109 Uiso 1 1 calc GR . . . .
C83 C 0.1768(10) 0.4272(5) 0.6325(7) 0.051(3) Uani 1 1 d . U . . .
H83 H 0.117605 0.432035 0.653997 0.061 Uiso 1 1 calc R . . . .
C84 C 0.2573(8) 0.4501(5) 0.6591(6) 0.041(2) Uani 1 1 d . U . . .
C85 C 0.2491(9) 0.4763(5) 0.7249(7) 0.045(3) Uani 1 1 d . U . . .
H85A H 0.270752 0.456091 0.763273 0.068 Uiso 1 1 calc GR . . . .
H85B H 0.182345 0.485256 0.731041 0.068 Uiso 1 1 calc GR . . . .
H85C H 0.288808 0.504719 0.723924 0.068 Uiso 1 1 calc GR . . . .
Ni2 Ni 0.65906(14) 0.50192(7) 0.49462(9) 0.0359(5) Uani 1 1 d . U . . .
N5 N 0.6316(7) 0.4442(3) 0.4594(5) 0.037(2) Uani 1 1 d . U . . .
N6 N 0.7322(7) 0.4707(4) 0.5583(5) 0.040(2) Uani 1 1 d . U . . .
N7 N 0.7032(7) 0.5598(3) 0.5182(5) 0.037(2) Uani 1 1 d . U . . .
N8 N 0.5994(8) 0.5319(3) 0.4234(5) 0.036(2) Uani 1 1 d . U . . .
N105 N 0.4305(8) 0.6209(4) 0.3050(5) 0.043(2) Uani 1 1 d . U . . .
N144 N 0.8233(7) 0.3849(4) 0.7177(5) 0.038(2) Uani 1 1 d . U . . .
C01N C 0.6234(9) 0.5779(4) 0.4176(6) 0.037(2) Uani 1 1 d . U . . .
C02W C 0.4619(10) 0.6476(5) 0.1217(7) 0.047(3) Uani 1 1 d . U . . .
H02W H 0.445562 0.633877 0.078399 0.057 Uiso 1 1 calc R . . . .
C86 C 0.6834(10) 0.5962(5) 0.4712(7) 0.047(3) Uani 1 1 d . U . . .
C87 C 0.7432(10) 0.6326(5) 0.4884(6) 0.045(3) Uani 1 1 d . U . . .
H87 H 0.742843 0.662772 0.467095 0.054 Uiso 1 1 calc R . . . .
C88 C 0.8050(9) 0.6184(5) 0.5423(6) 0.041(3) Uani 1 1 d . U . . .
H88 H 0.854829 0.636653 0.563178 0.049 Uiso 1 1 calc R . . . .
C89 C 0.7797(9) 0.5723(4) 0.5598(6) 0.036(2) Uani 1 1 d . U . . .
C90 C 0.8311(7) 0.5365(4) 0.6008(6) 0.032(2) Uani 1 1 d D U . . .
C91 C 0.8110(8) 0.4902(4) 0.6019(6) 0.036(2) Uani 1 1 d . U . . .
C92 C 0.8571(8) 0.4469(4) 0.6361(5) 0.033(2) Uani 1 1 d . U . . .
H92 H 0.927761 0.447791 0.630527 0.039 Uiso 1 1 calc R . . . .
C93 C 0.8137(8) 0.4038(4) 0.5971(6) 0.032(2) Uani 1 1 d . U . . .
H93 H 0.862700 0.384781 0.573121 0.039 Uiso 1 1 calc R . . . .
C94 C 0.7392(8) 0.4253(4) 0.5479(6) 0.035(2) Uani 1 1 d . U . . .
C95 C 0.6842(10) 0.4081(4) 0.4912(6) 0.041(3) Uani 1 1 d . U . . .
C96 C 0.6717(9) 0.3680(4) 0.4476(6) 0.043(3) Uani 1 1 d . U . . .
H96 H 0.692480 0.336686 0.457377 0.052 Uiso 1 1 calc R . . . .
C97 C 0.6264(10) 0.3823(4) 0.3919(7) 0.049(3) Uani 1 1 d . U . . .
H97 H 0.611233 0.362885 0.353244 0.059 Uiso 1 1 calc R . . . .
C98 C 0.6022(10) 0.4318(5) 0.3972(7) 0.043(3) Uani 1 1 d . U . . .
C99 C 0.5661(9) 0.4658(4) 0.3476(5) 0.036(2) Uani 1 1 d D U . . .
C100 C 0.5608(9) 0.5118(4) 0.3598(5) 0.036(2) Uani 1 1 d . U . . .
C101 C 0.5374(9) 0.5546(4) 0.3132(6) 0.039(3) Uani 1 1 d . U . . .
H101 H 0.567590 0.550488 0.267662 0.047 Uiso 1 1 calc R . . . .
C102 C 0.5839(9) 0.5970(4) 0.3524(5) 0.034(2) Uani 1 1 d . U . . .
H102 H 0.633780 0.612944 0.324976 0.041 Uiso 1 1 calc R . . . .
C103 C 0.4294(10) 0.5699(5) 0.3021(7) 0.046(3) Uani 1 1 d . U . . .
H103 H 0.394467 0.558582 0.343052 0.055 Uiso 1 1 calc R . . . .
C104 C 0.4943(9) 0.6312(4) 0.3657(6) 0.038(3) Uani 1 1 d . U . . .
H104 H 0.462447 0.621197 0.408599 0.045 Uiso 1 1 calc R . . . .
C109 C 0.2846(8) 0.5205(3) 0.1185(4) 0.082(4) Uani 1 1 d . U . . .
H109 H 0.253491 0.509772 0.077255 0.098 Uiso 1 1 calc R . . . .
C110 C 0.3371(8) 0.5621(3) 0.1184(3) 0.062(4) Uani 1 1 d G U . . .
H110 H 0.341966 0.579802 0.077154 0.075 Uiso 1 1 calc R . . . .
C111 C 0.3826(6) 0.5778(3) 0.1787(4) 0.045(3) Uani 1 1 d G U . . .
C113 C 0.3756(7) 0.5520(3) 0.2390(3) 0.048(3) Uani 1 1 d G U . . .
C107 C 0.3230(7) 0.5104(3) 0.2391(4) 0.064(4) Uani 1 1 d G U . . .
H107 H 0.318198 0.492683 0.280343 0.077 Uiso 1 1 calc R . . . .
C108 C 0.2775(8) 0.4946(3) 0.1788(5) 0.087(4) Uani 1 1 d G U . . .
H108 H 0.241607 0.466212 0.178851 0.105 Uiso 1 1 calc R . . . .
C114 C 0.4374(9) 0.6232(5) 0.1797(6) 0.041(3) Uani 1 1 d . U . . .
C115 C 0.4573(9) 0.6446(4) 0.2436(6) 0.039(2) Uani 1 1 d . U . . .
C116 C 0.5006(10) 0.6886(4) 0.2475(6) 0.043(3) Uani 1 1 d . U . . .
C117 C 0.5249(10) 0.7104(5) 0.3140(6) 0.047(3) Uani 1 1 d . U . . .
C118 C 0.5249(10) 0.6805(4) 0.3723(6) 0.044(3) Uani 1 1 d . U . . .
C119 C 0.5509(11) 0.6999(5) 0.4372(7) 0.052(3) Uani 1 1 d . U . . .
H119 H 0.547099 0.681007 0.477404 0.063 Uiso 1 1 calc R . . . .
C120 C 0.5821(11) 0.7464(5) 0.4429(7) 0.060(3) Uani 1 1 d . U . . .
H120 H 0.605456 0.757660 0.486227 0.072 Uiso 1 1 calc R . . . .
C121 C 0.5801(11) 0.7760(6) 0.3881(7) 0.063(3) Uani 1 1 d . U . . .
H121 H 0.596648 0.808369 0.393153 0.075 Uiso 1 1 calc R . . . .
C122 C 0.5528(11) 0.7572(5) 0.3237(7) 0.058(3) Uani 1 1 d . U . . .
H122 H 0.553397 0.777402 0.284674 0.069 Uiso 1 1 calc R . . . .
C123 C 0.5238(9) 0.7112(5) 0.1869(7) 0.048(3) Uani 1 1 d . U . . .
H123 H 0.550969 0.741907 0.190247 0.058 Uiso 1 1 calc R . . . .
C124 C 0.5097(10) 0.6917(5) 0.1215(6) 0.045(3) Uani 1 1 d . U . . .
C125 C 0.5404(12) 0.7174(6) 0.0565(7) 0.060(3) Uani 1 1 d . U . . .
C126 C 0.6435(12) 0.7077(6) 0.0505(8) 0.076(4) Uani 1 1 d . U . . .
H12A H 0.654026 0.673524 0.049468 0.114 Uiso 1 1 calc R . . . .
H12B H 0.666078 0.721803 0.007951 0.114 Uiso 1 1 calc R . . . .
H12C H 0.678675 0.721346 0.090030 0.114 Uiso 1 1 calc R . . . .
C127 C 0.5191(13) 0.7689(5) 0.0583(8) 0.067(4) Uani 1 1 d . U . . .
H12D H 0.450223 0.773610 0.062294 0.100 Uiso 1 1 calc R . . . .
H12E H 0.552888 0.783250 0.097948 0.100 Uiso 1 1 calc R . . . .
H12F H 0.540291 0.783708 0.015869 0.100 Uiso 1 1 calc R . . . .
C128 C 0.4849(13) 0.6977(6) -0.0091(7) 0.071(4) Uani 1 1 d . U . . .
H12G H 0.416480 0.704042 -0.005380 0.106 Uiso 1 1 calc R . . . .
H12H H 0.508385 0.713210 -0.050347 0.106 Uiso 1 1 calc R . . . .
H12I H 0.495243 0.663588 -0.012528 0.106 Uiso 1 1 calc R . . . .
C129 C 0.7620(9) 0.3747(5) 0.6567(6) 0.040(3) Uani 1 1 d . U . . .
H129 H 0.697051 0.388216 0.663402 0.047 Uiso 1 1 calc R . . . .
C130 C 0.8341(9) 0.4365(4) 0.7136(6) 0.038(2) Uani 1 1 d . U . . .
H130 H 0.771388 0.451429 0.723849 0.046 Uiso 1 1 calc R . . . .
C132 C 0.7534(9) 0.3240(5) 0.6435(6) 0.041(3) Uani 1 1 d . U . . .
C133 C 0.6696(10) 0.3067(5) 0.6057(6) 0.049(3) Uani 1 1 d . U . . .
H133 H 0.620484 0.327634 0.590421 0.058 Uiso 1 1 calc R . . . .
C134 C 0.6630(12) 0.2582(6) 0.5925(7) 0.064(3) Uani 1 1 d . U . . .
H134 H 0.608637 0.246155 0.567892 0.077 Uiso 1 1 calc R . . . .
C135 C 0.7382(12) 0.2259(6) 0.6158(7) 0.062(3) Uani 1 1 d . U . . .
H135 H 0.734082 0.193146 0.606008 0.075 Uiso 1 1 calc R . . . .
C136 C 0.8139(10) 0.2438(5) 0.6516(7) 0.053(3) Uani 1 1 d . U . . .
H136 H 0.862612 0.223238 0.668805 0.064 Uiso 1 1 calc R . . . .
C137 C 0.8213(9) 0.2920(4) 0.6634(6) 0.038(2) Uani 1 1 d . U . . .
C138 C 0.9116(9) 0.3125(5) 0.6986(7) 0.046(3) Uani 1 1 d . U . . .
C139 C 0.9960(11) 0.2870(6) 0.7044(8) 0.067(4) Uani 1 1 d . U . . .
H139 H 0.997624 0.255916 0.686195 0.080 Uiso 1 1 calc R . . . .
C140 C 1.0766(12) 0.3051(7) 0.7354(10) 0.078(4) Uani 1 1 d . U . . .
C141 C 1.0741(10) 0.3506(6) 0.7635(8) 0.061(3) Uani 1 1 d . U . . .
H141 H 1.129052 0.363285 0.786655 0.073 Uiso 1 1 calc R . . . .
C142 C 0.9918(9) 0.3769(5) 0.7573(7) 0.048(3) Uani 1 1 d . U . . .
C143 C 0.9086(9) 0.3595(5) 0.7236(6) 0.041(3) Uani 1 1 d . U . . .
C145 C 0.9843(6) 0.4244(2) 0.7856(4) 0.044(3) Uani 1 1 d . U . . .
C146 C 1.0561(5) 0.4421(3) 0.8293(4) 0.056(3) Uani 1 1 d G U . . .
H146 H 1.109056 0.422793 0.842393 0.067 Uiso 1 1 calc R . . . .
C147 C 1.0505(5) 0.4881(3) 0.8538(4) 0.052(2) Uani 1 1 d G U . . .
H147 H 1.099667 0.500161 0.883653 0.062 Uiso 1 1 calc R . . . .
C148 C 0.9731(6) 0.5163(2) 0.8347(4) 0.050(2) Uani 1 1 d G U . . .
H148 H 0.969290 0.547743 0.851413 0.060 Uiso 1 1 calc R . . . .
C149 C 0.9012(5) 0.4986(3) 0.7910(4) 0.050(2) Uani 1 1 d G U . . .
H149 H 0.848300 0.517958 0.777912 0.060 Uiso 1 1 calc R . . . .
C150 C 0.9068(5) 0.4527(3) 0.7665(4) 0.042(3) Uani 1 1 d G U . . .
C151 C 1.1712(14) 0.2757(8) 0.7400(13) 0.108(4) Uani 1 1 d . U . . .
C152 C 1.1962(15) 0.2592(9) 0.6643(13) 0.122(6) Uani 1 1 d . U . . .
H15A H 1.143384 0.240323 0.644811 0.183 Uiso 1 1 calc R . . . .
H15B H 1.205854 0.287015 0.635352 0.183 Uiso 1 1 calc R . . . .
H15C H 1.254608 0.240217 0.666268 0.183 Uiso 1 1 calc R . . . .
C153 C 1.1509(16) 0.2332(8) 0.7880(14) 0.128(6) Uani 1 1 d . U . . .
H15D H 1.099650 0.213841 0.767293 0.193 Uiso 1 1 calc R . . . .
H15E H 1.208851 0.214120 0.794053 0.193 Uiso 1 1 calc R . . . .
H15F H 1.131345 0.244917 0.832825 0.193 Uiso 1 1 calc R . . . .
C154 C 1.2508(13) 0.3053(8) 0.7730(12) 0.112(6) Uani 1 1 d . U . . .
H15G H 1.264353 0.332279 0.743201 0.168 Uiso 1 1 calc R . . . .
H15H H 1.230970 0.316808 0.817849 0.168 Uiso 1 1 calc R . . . .
H15I H 1.308476 0.286010 0.779077 0.168 Uiso 1 1 calc R . . . .
C155 C 0.9226(8) 0.5552(4) 0.6373(6) 0.036(2) Uani 1 1 d D U . . .
C156 C 1.0073(9) 0.5453(5) 0.6086(6) 0.040(3) Uani 1 1 d . U . . .
C157 C 1.0901(9) 0.5635(5) 0.6366(6) 0.042(3) Uani 1 1 d . U . . .
H157 H 1.149635 0.554069 0.618944 0.051 Uiso 1 1 calc R . . . .
C158 C 1.0883(9) 0.5960(5) 0.6911(7) 0.047(3) Uani 1 1 d . U . . .
C159 C 0.9966(10) 0.6077(5) 0.7179(7) 0.045(3) Uani 1 1 d . U . . .
H159 H 0.993428 0.628935 0.755554 0.054 Uiso 1 1 calc R . . . .
C160 C 0.9141(8) 0.5888(4) 0.6905(5) 0.035(2) Uani 1 1 d . U . . .
C161 C 1.1841(11) 0.6173(6) 0.7170(8) 0.060(4) Uani 1 1 d . U . . .
H16A H 1.199536 0.644746 0.688911 0.091 Uiso 1 1 calc GR . . . .
H16B H 1.234625 0.593553 0.713538 0.091 Uiso 1 1 calc GR . . . .
H16C H 1.178959 0.626966 0.765135 0.091 Uiso 1 1 calc GR . . . .
C162 C 0.8207(9) 0.6062(5) 0.7172(7) 0.047(3) Uani 1 1 d . U . . .
H16D H 0.806083 0.637326 0.697741 0.070 Uiso 1 1 calc GR . . . .
H16E H 0.825427 0.608440 0.767508 0.070 Uiso 1 1 calc GR . . . .
H16F H 0.769701 0.584008 0.703834 0.070 Uiso 1 1 calc GR . . . .
C163 C 1.0184(9) 0.5132(5) 0.5462(6) 0.046(3) Uani 1 1 d . U . . .
H16G H 1.063383 0.487725 0.558067 0.069 Uiso 1 1 calc GR . . . .
H16H H 1.042795 0.531563 0.507890 0.069 Uiso 1 1 calc GR . . . .
H16I H 0.956258 0.499614 0.532781 0.069 Uiso 1 1 calc GR . . . .
C164 C 0.7061(11) 0.4754(5) 0.2394(7) 0.055(3) Uani 1 1 d . U . . .
H16J H 0.696798 0.509285 0.246887 0.082 Uiso 1 1 calc GR . . . .
H16K H 0.747854 0.470739 0.200456 0.082 Uiso 1 1 calc GR . . . .
H16L H 0.735661 0.461272 0.280833 0.082 Uiso 1 1 calc GR . . . .
C165 C 0.5449(10) 0.4457(4) 0.2749(6) 0.043(3) Uani 1 1 d D U . . .
C166 C 0.6136(11) 0.4530(5) 0.2244(6) 0.050(3) Uani 1 1 d . U . . .
C167 C 0.5964(13) 0.4332(6) 0.1609(7) 0.064(3) Uani 1 1 d . U . . .
H167 H 0.641432 0.438111 0.126144 0.077 Uiso 1 1 calc R . . . .
C168 C 0.5178(14) 0.4069(6) 0.1458(7) 0.072(4) Uani 1 1 d . U . . .
C169 C 0.4486(12) 0.3989(5) 0.1979(7) 0.060(3) Uani 1 1 d . U . . .
H169 H 0.391960 0.381277 0.188869 0.072 Uiso 1 1 calc R . . . .
C170 C 0.4696(11) 0.4185(5) 0.2621(7) 0.051(3) Uani 1 1 d . U . . .
C171 C 0.3947(11) 0.4067(6) 0.3153(8) 0.061(4) Uani 1 1 d . U . . .
H17A H 0.413283 0.377679 0.339791 0.091 Uiso 1 1 calc GR . . . .
H17B H 0.332429 0.402065 0.291910 0.091 Uiso 1 1 calc GR . . . .
H17C H 0.390548 0.432671 0.348292 0.091 Uiso 1 1 calc GR . . . .
C172 C 0.4909(16) 0.3860(7) 0.0741(8) 0.091(5) Uani 1 1 d . U . . .
H17D H 0.480253 0.411776 0.041116 0.137 Uiso 1 1 calc GR . . . .
H17E H 0.432397 0.367275 0.077159 0.137 Uiso 1 1 calc GR . . . .
H17F H 0.542909 0.365887 0.058794 0.137 Uiso 1 1 calc GR . . . .
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 15 1 0.0547
-8 6 5 0.0639
1 16 6 0.0486
6 -1 10 0.0581
7 4 -7 0.0447
-2 -9 11 0.0698
-3 -17 3 0.0581
8 -10 1 0.0384
4 6 11 0.0519
-2 3 -12 0.0468
-7 -1 8 0.0639
1 18 0 0.0639
8 0 4 0.0555
8 -6 -4 0.0460
-5 6 10 0.0620
-1 -18 0 0.0523
-7 4 -7 0.0362
3 -11 -9 0.0263
-5 12 7 0.0524
-1 0 13 0.0630
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
N1 Ni1 N2 87.1(4) . . ?
N1 Ni1 N3 169.2(5) . . ?
N1 Ni1 N4 92.5(4) . . ?
N3 Ni1 N2 93.1(4) . . ?
N4 Ni1 N2 171.4(5) . . ?
N4 Ni1 N3 85.7(4) . . ?
C1 N1 Ni1 132.9(9) . . ?
C1 N1 C4 110.3(10) . . ?
C4 N1 Ni1 114.4(8) . . ?
C5 N2 Ni1 113.4(8) . . ?
C5 N2 C8 114.6(9) . . ?
C8 N2 Ni1 128.7(8) . . ?
C10 N3 Ni1 129.1(9) . . ?
C10 N3 C13 110.3(10) . . ?
C13 N3 Ni1 114.0(8) . . ?
C14 N4 Ni1 115.5(8) . . ?
C14 N4 C17 111.4(10) . . ?
C17 N4 Ni1 129.9(9) . . ?
C00O N21 C19 113.5(10) . . ?
C00O N21 C20 115.5(9) . . ?
C20 N21 C19 102.0(9) . . ?
C44 N45 C43 103.7(9) . . ?
C53 N45 C43 111.0(11) . . ?
C53 N45 C44 115.1(11) . . ?
N21 C00O C32 118.3(11) . . ?
C28 C00O N21 122.1(11) . . ?
C28 C00O C32 119.1(11) . . ?
N1 C1 C2 107.7(11) . . ?
N1 C1 C18 119.9(11) . . ?
C2 C1 C18 132.2(11) . . ?
C3 C2 C1 108.6(12) . . ?
C2 C3 C4 107.0(12) . . ?
N1 C4 C5 110.5(10) . . ?
C3 C4 N1 106.2(10) . . ?
C3 C4 C5 141.0(12) . . ?
N2 C5 C4 114.5(10) . . ?
N2 C5 C6 111.1(10) . . ?
C6 C5 C4 134.3(11) . . ?
C5 C6 C7 105.4(9) . . ?
C5 C6 C20 113.6(9) . . ?
C20 C6 C7 105.0(8) . . ?
C6 C7 C19 102.2(9) . . ?
C8 C7 C6 101.0(8) . . ?
C8 C7 C19 114.5(10) . . ?
N2 C8 C7 106.5(9) . . ?
N2 C8 C9 124.6(10) . . ?
C9 C8 C7 127.7(10) . . ?
C8 C9 C10 121.2(10) . . ?
C8 C9 C77 124.9(11) . . ?
C77 C9 C10 112.6(11) . . ?
N3 C10 C9 121.0(11) . . ?
N3 C10 C11 107.2(11) . . ?
C11 C10 C9 131.7(12) . . ?
C12 C11 C10 108.8(12) . . ?
C11 C12 C13 107.4(12) . . ?
N3 C13 C12 105.6(10) . . ?
N3 C13 C14 111.0(11) . . ?
C12 C13 C14 141.2(12) . . ?
N4 C14 C13 113.5(11) . . ?
N4 C14 C15 114.7(11) . . ?
C13 C14 C15 131.5(12) . . ?
C14 C15 C16 101.7(10) . . ?
C14 C15 C43 114.1(10) . . ?
C43 C15 C16 104.9(10) . . ?
C15 C16 C44 103.0(10) . . ?
C17 C16 C15 104.2(8) . . ?
C17 C16 C44 116.1(10) . . ?
N4 C17 C16 106.8(10) . . ?
C18 C17 N4 121.6(10) . . ?
C18 C17 C16 131.0(10) . . ?
C1 C18 C68 114.7(10) . . ?
C17 C18 C1 122.3(10) . . ?
C17 C18 C68 121.5(11) . . ?
N21 C19 C7 102.7(9) . . ?
C22 C19 N21 110.9(9) . . ?
C22 C19 C7 116.7(10) . . ?
N21 C20 C6 104.4(9) . . ?
N21 C20 C38 110.0(10) . . ?
C38 C20 C6 117.8(10) . . ?
C24 C25 C26 120.0 . . ?
C23 C24 C25 120.0 . . ?
C22 C23 C24 120.0 . . ?
C23 C22 C19 119.5(7) . . ?
C23 C22 C27 120.0 . . ?
C27 C22 C19 120.5(7) . . ?
C22 C27 C28 119.8(7) . . ?
C26 C27 C22 120.0 . . ?
C26 C27 C28 120.2(7) . . ?
C27 C26 C25 120.0 . . ?
C00O C28 C27 117.3(10) . . ?
C29 C28 C00O 117.4(12) . . ?
C29 C28 C27 125.3(11) . . ?
C30 C29 C28 126.5(12) . . ?
C29 C30 C31 115.8(12) . . ?
C29 C30 C39 125.8(13) . . ?
C31 C30 C39 118.4(12) . . ?
C32 C31 C30 121.9(12) . . ?
C31 C32 C00O 119.0(12) . . ?
C31 C32 C33 123.5(12) . . ?
C33 C32 C00O 117.5(11) . . ?
C32 C33 C34 125.6(13) . . ?
C32 C33 C38 123.1(13) . . ?
C38 C33 C34 111.2(13) . . ?
C35 C34 C33 125.0(14) . . ?
C36 C35 C34 118.4(15) . . ?
C35 C36 C37 120.8(14) . . ?
C38 C37 C36 118.0(15) . . ?
C33 C38 C20 115.4(12) . . ?
C37 C38 C20 118.6(13) . . ?
C37 C38 C33 126.0(14) . . ?
C30 C39 C40 110.9(12) . . ?
C30 C39 C41 107.7(11) . . ?
C41 C39 C40 104.3(13) . . ?
C42 C39 C30 114.9(13) . . ?
C42 C39 C40 107.2(12) . . ?
C42 C39 C41 111.3(13) . . ?
N45 C43 C15 103.3(10) . . ?
C46 C43 N45 113.6(11) . . ?
C46 C43 C15 118.2(11) . . ?
N45 C44 C16 102.6(10) . . ?
N45 C44 C67 109.6(9) . . ?
C67 C44 C16 116.6(10) . . ?
C47 C46 C43 121.8(12) . . ?
C47 C46 C51 119.3(14) . . ?
C51 C46 C43 118.6(12) . . ?
C46 C47 C48 120.6(14) . . ?
C49 C48 C47 119.6(13) . . ?
C48 C49 C50 120.5(15) . . ?
C49 C50 C51 119.7(14) . . ?
C46 C51 C52 118.1(14) . . ?
C50 C51 C46 119.4(14) . . ?
C50 C51 C52 122.4(13) . . ?
C53 C52 C51 119.7(12) . . ?
C57 C52 C51 122.7(15) . . ?
C57 C52 C53 117.2(14) . . ?
C52 C53 N45 119.3(12) . . ?
C54 C53 N45 120.8(14) . . ?
C54 C53 C52 119.0(13) . . ?
C53 C54 C55 120.2(16) . . ?
C53 C54 C62 117.0(13) . . ?
C55 C54 C62 122.8(13) . . ?
C56 C55 C54 121.3(16) . . ?
C55 C56 C57 116.9(16) . . ?
C55 C56 C58 121.0(17) . . ?
C57 C56 C58 122.1(19) . . ?
C56 C57 C52 124.6(17) . . ?
C56 C58 C60 110.7(19) . . ?
C59 C58 C56 107.1(17) . . ?
C59 C58 C60 103.7(17) . . ?
C61 C58 C56 108.5(17) . . ?
C61 C58 C59 116(2) . . ?
C61 C58 C60 111(2) . . ?
C67 C62 C54 118.4(8) . . ?
C67 C62 C63 120.0 . . ?
C63 C62 C54 121.6(8) . . ?
C62 C67 C44 120.7(8) . . ?
C62 C67 C66 120.0 . . ?
C66 C67 C44 119.2(8) . . ?
C65 C66 C67 120.0 . . ?
C64 C65 C66 120.0 . . ?
C65 C64 C63 120.0 . . ?
C64 C63 C62 120.0 . . ?
C69 C68 C18 119.8(11) . . ?
C69 C68 C73 119.8(11) . . ?
C73 C68 C18 120.3(11) . . ?
C68 C69 C70 120.8(11) . . ?
C68 C69 C76 123.6(10) . . ?
C70 C69 C76 115.2(11) . . ?
C71 C70 C69 118.1(12) . . ?
C70 C71 C75 116.5(12) . . ?
C72 C71 C70 120.8(12) . . ?
C72 C71 C75 122.8(14) . . ?
C71 C72 C73 121.9(14) . . ?
C68 C73 C72 118.5(13) . . ?
C68 C73 C74 122.5(12) . . ?
C72 C73 C74 119.0(13) . . ?
C78 C77 C9 120.0(12) . . ?
C78 C77 C84 119.4(12) . . ?
C84 C77 C9 119.7(11) . . ?
C77 C78 C79 123.1(11) . . ?
C77 C78 C80 118.8(12) . . ?
C80 C78 C79 118.0(12) . . ?
C81 C80 C78 121.0(13) . . ?
C80 C81 C82 120.2(13) . . ?
C83 C81 C80 118.4(12) . . ?
C83 C81 C82 120.7(14) . . ?
C81 C83 C84 122.5(14) . . ?
C77 C84 C85 121.9(11) . . ?
C83 C84 C77 119.5(12) . . ?
C83 C84 C85 118.0(12) . . ?
N5 Ni2 N6 85.7(4) . . ?
N7 Ni2 N5 169.5(5) . . ?
N7 Ni2 N6 95.1(4) . . ?
N7 Ni2 N8 85.1(4) . . ?
N8 Ni2 N5 92.7(4) . . ?
N8 Ni2 N6 172.2(5) . . ?
C95 N5 Ni2 113.1(7) . . ?
C98 N5 Ni2 130.3(8) . . ?
C98 N5 C95 111.1(10) . . ?
C91 N6 Ni2 127.3(8) . . ?
C94 N6 Ni2 114.8(8) . . ?
C94 N6 C91 113.5(10) . . ?
C86 N7 Ni2 116.4(8) . . ?
C89 N7 Ni2 129.9(8) . . ?
C89 N7 C86 109.2(10) . . ?
C01N N8 Ni2 114.0(8) . . ?
C01N N8 C100 113.2(9) . . ?
C100 N8 Ni2 128.3(8) . . ?
C103 N105 C104 103.4(9) . . ?
C115 N105 C103 116.1(11) . . ?
C115 N105 C104 113.7(10) . . ?
C129 N144 C130 102.2(9) . . ?
C143 N144 C129 116.2(10) . . ?
C143 N144 C130 115.3(10) . . ?
N8 C01N C86 115.7(11) . . ?
N8 C01N C102 109.9(10) . . ?
C86 C01N C102 134.3(11) . . ?
C114 C02W C124 125.2(12) . . ?
N7 C86 C01N 108.2(11) . . ?
C87 C86 N7 106.9(11) . . ?
C87 C86 C01N 143.3(13) . . ?
C86 C87 C88 109.1(12) . . ?
C89 C88 C87 107.2(11) . . ?
N7 C89 C88 107.3(10) . . ?
N7 C89 C90 120.2(10) . . ?
C88 C89 C90 131.0(11) . . ?
C89 C90 C155 113.5(10) . . ?
C91 C90 C89 126.0(10) . . ?
C91 C90 C155 120.0(10) . . ?
N6 C91 C92 104.3(9) . . ?
C90 C91 N6 120.6(10) . . ?
C90 C91 C92 134.9(10) . . ?
C91 C92 C93 105.5(9) . . ?
C91 C92 C130 118.0(10) . . ?
C93 C92 C130 103.3(9) . . ?
C92 C93 C129 103.3(9) . . ?
C94 C93 C92 104.0(9) . . ?
C94 C93 C129 110.0(9) . . ?
N6 C94 C93 110.5(10) . . ?
N6 C94 C95 114.8(11) . . ?
C95 C94 C93 134.4(11) . . ?
N5 C95 C94 111.2(10) . . ?
N5 C95 C96 105.5(10) . . ?
C94 C95 C96 142.5(12) . . ?
C97 C96 C95 107.0(11) . . ?
C96 C97 C98 110.6(12) . . ?
N5 C98 C97 104.9(11) . . ?
N5 C98 C99 122.1(11) . . ?
C99 C98 C97 132.6(12) . . ?
C98 C99 C165 114.8(11) . . ?
C100 C99 C98 123.8(10) . . ?
C100 C99 C165 121.0(11) . . ?
N8 C100 C101 105.0(9) . . ?
C99 C100 N8 121.1(10) . . ?
C99 C100 C101 132.8(10) . . ?
C100 C101 C102 104.0(9) . . ?
C100 C101 C103 118.7(11) . . ?
C102 C101 C103 103.8(10) . . ?
C01N C102 C101 106.1(9) . . ?
C01N C102 C104 111.0(9) . . ?
C101 C102 C104 103.1(10) . . ?
N105 C103 C101 105.1(10) . . ?
N105 C103 C113 111.8(9) . . ?
C113 C103 C101 118.0(11) . . ?
N105 C104 C102 102.0(9) . . ?
C118 C104 N105 115.1(10) . . ?
C118 C104 C102 111.0(11) . . ?
C110 C109 C108 120.0 . . ?
C111 C110 C109 120.0 . . ?
C110 C111 C114 120.5(7) . . ?
C113 C111 C110 120.0 . . ?
C113 C111 C114 119.5(7) . . ?
C111 C113 C103 117.5(7) . . ?
C111 C113 C107 120.0 . . ?
C107 C113 C103 122.4(7) . . ?
C108 C107 C113 120.0 . . ?
C107 C108 C109 120.0 . . ?
C02W C114 C111 124.3(11) . . ?
C02W C114 C115 117.4(12) . . ?
C115 C114 C111 118.0(11) . . ?
C114 C115 N105 119.1(11) . . ?
C116 C115 N105 120.2(11) . . ?
C116 C115 C114 120.7(12) . . ?
C115 C116 C117 121.0(12) . . ?
C123 C116 C115 118.9(12) . . ?
C123 C116 C117 120.0(13) . . ?
C118 C117 C116 116.6(12) . . ?
C122 C117 C116 125.2(12) . . ?
C122 C117 C118 118.1(11) . . ?
C117 C118 C104 120.6(11) . . ?
C119 C118 C104 121.1(11) . . ?
C119 C118 C117 118.3(12) . . ?
C120 C119 C118 120.7(13) . . ?
C121 C120 C119 121.7(13) . . ?
C120 C121 C122 117.7(14) . . ?
C117 C122 C121 123.3(13) . . ?
C116 C123 C124 124.0(13) . . ?
C02W C124 C125 124.4(12) . . ?
C123 C124 C02W 113.6(12) . . ?
C123 C124 C125 122.0(13) . . ?
C124 C125 C128 110.9(13) . . ?
C126 C125 C124 106.1(12) . . ?
C126 C125 C127 112.3(15) . . ?
C126 C125 C128 109.2(13) . . ?
C127 C125 C124 112.5(12) . . ?
C127 C125 C128 105.8(13) . . ?
N144 C129 C93 102.4(9) . . ?
C132 C129 N144 112.1(10) . . ?
C132 C129 C93 114.4(10) . . ?
N144 C130 C92 105.1(9) . . ?
N144 C130 C150 109.7(9) . . ?
C150 C130 C92 116.3(9) . . ?
C133 C132 C129 118.8(12) . . ?
C137 C132 C129 123.4(11) . . ?
C137 C132 C133 117.8(12) . . ?
C134 C133 C132 118.2(14) . . ?
C133 C134 C135 121.1(15) . . ?
C136 C135 C134 118.3(14) . . ?
C135 C136 C137 120.5(14) . . ?
C132 C137 C136 124.1(12) . . ?
C132 C137 C138 115.7(11) . . ?
C136 C137 C138 120.2(12) . . ?
C139 C138 C137 121.9(13) . . ?
C139 C138 C143 119.7(13) . . ?
C143 C138 C137 118.4(12) . . ?
C140 C139 C138 122.1(16) . . ?
C139 C140 C141 119.2(15) . . ?
C139 C140 C151 120.9(17) . . ?
C141 C140 C151 119.9(15) . . ?
C142 C141 C140 119.8(13) . . ?
C141 C142 C143 122.0(13) . . ?
C141 C142 C145 122.5(11) . . ?
C143 C142 C145 115.5(11) . . ?
N144 C143 C138 119.3(11) . . ?
N144 C143 C142 123.5(12) . . ?
C142 C143 C138 117.1(12) . . ?
C146 C145 C142 120.2(7) . . ?
C146 C145 C150 120.0 . . ?
C150 C145 C142 119.7(7) . . ?
C147 C146 C145 120.0 . . ?
C148 C147 C146 120.0 . . ?
C149 C148 C147 120.0 . . ?
C148 C149 C150 120.0 . . ?
C145 C150 C130 121.1(7) . . ?
C149 C150 C130 118.6(7) . . ?
C149 C150 C145 120.0 . . ?
C140 C151 C152 108.3(16) . . ?
C153 C151 C140 106.0(19) . . ?
C153 C151 C152 112(2) . . ?
C154 C151 C140 109.8(17) . . ?
C154 C151 C152 112(2) . . ?
C154 C151 C153 108.6(18) . . ?
C156 C155 C90 117.8(10) . . ?
C156 C155 C160 122.3(10) . . ?
C160 C155 C90 118.7(10) . . ?
C155 C156 C157 120.1(12) . . ?
C155 C156 C163 124.2(11) . . ?
C157 C156 C163 115.7(12) . . ?
C156 C157 C158 120.8(12) . . ?
C157 C158 C159 117.5(11) . . ?
C157 C158 C161 117.8(12) . . ?
C159 C158 C161 124.7(12) . . ?
C160 C159 C158 121.5(12) . . ?
C155 C160 C162 124.5(11) . . ?
C159 C160 C155 117.3(11) . . ?
C159 C160 C162 118.1(11) . . ?
C166 C165 C99 117.8(11) . . ?
C170 C165 C99 121.1(12) . . ?
C170 C165 C166 120.8(12) . . ?
C165 C166 C164 123.0(11) . . ?
C167 C166 C164 119.1(14) . . ?
C167 C166 C165 117.5(14) . . ?
C168 C167 C166 122.7(16) . . ?
C167 C168 C169 119.6(13) . . ?
C167 C168 C172 125.4(17) . . ?
C169 C168 C172 115.0(15) . . ?
C170 C169 C168 116.2(14) . . ?
C165 C170 C169 123.1(15) . . ?
C165 C170 C171 123.9(12) . . ?
C169 C170 C171 112.9(13) . . ?
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 N1 1.791(10) . ?
Ni1 N2 1.848(9) . ?
Ni1 N3 1.828(10) . ?
Ni1 N4 1.803(10) . ?
N1 C1 1.329(15) . ?
N1 C4 1.423(15) . ?
N2 C5 1.345(15) . ?
N2 C8 1.346(14) . ?
N3 C10 1.322(15) . ?
N3 C13 1.358(15) . ?
N4 C14 1.312(16) . ?
N4 C17 1.396(14) . ?
N21 C00O 1.412(15) . ?
N21 C19 1.498(16) . ?
N21 C20 1.491(14) . ?
N45 C43 1.486(15) . ?
N45 C44 1.474(17) . ?
N45 C53 1.432(17) . ?
C00O C28 1.396(17) . ?
C00O C32 1.457(17) . ?
C1 C2 1.411(18) . ?
C1 C18 1.466(16) . ?
C2 C3 1.395(17) . ?
C3 C4 1.409(18) . ?
C4 C5 1.448(17) . ?
C5 C6 1.409(15) . ?
C6 C7 1.578(16) . ?
C6 C20 1.529(15) . ?
C7 C8 1.573(15) . ?
C7 C19 1.631(16) . ?
C8 C9 1.356(17) . ?
C9 C10 1.518(17) . ?
C9 C77 1.481(18) . ?
C10 C11 1.373(17) . ?
C11 C12 1.337(17) . ?
C12 C13 1.402(18) . ?
C13 C14 1.462(17) . ?
C14 C15 1.465(17) . ?
C15 C16 1.563(17) . ?
C15 C43 1.562(18) . ?
C16 C17 1.537(16) . ?
C16 C44 1.612(18) . ?
C17 C18 1.389(17) . ?
C18 C68 1.482(16) . ?
C19 C22 1.485(13) . ?
C20 C38 1.509(18) . ?
C25 C24 1.3900 . ?
C25 C26 1.3900 . ?
C24 C23 1.3900 . ?
C23 C22 1.3900 . ?
C22 C27 1.3900 . ?
C27 C26 1.3900 . ?
C27 C28 1.441(14) . ?
C28 C29 1.381(17) . ?
C29 C30 1.361(18) . ?
C30 C31 1.420(18) . ?
C30 C39 1.509(18) . ?
C31 C32 1.378(17) . ?
C32 C33 1.395(19) . ?
C33 C34 1.451(19) . ?
C33 C38 1.447(19) . ?
C34 C35 1.42(2) . ?
C35 C36 1.37(2) . ?
C36 C37 1.44(2) . ?
C37 C38 1.38(2) . ?
C39 C40 1.57(2) . ?
C39 C41 1.55(2) . ?
C39 C42 1.50(2) . ?
C43 C46 1.478(19) . ?
C44 C67 1.514(13) . ?
C46 C47 1.359(19) . ?
C46 C51 1.405(19) . ?
C47 C48 1.400(19) . ?
C48 C49 1.361(19) . ?
C49 C50 1.37(2) . ?
C50 C51 1.39(2) . ?
C51 C52 1.47(2) . ?
C52 C53 1.42(2) . ?
C52 C57 1.40(2) . ?
C53 C54 1.41(2) . ?
C54 C55 1.41(2) . ?
C54 C62 1.503(19) . ?
C55 C56 1.38(3) . ?
C56 C57 1.39(2) . ?
C56 C58 1.52(3) . ?
C58 C59 1.51(3) . ?
C58 C60 1.53(3) . ?
C58 C61 1.49(3) . ?
C62 C67 1.3900 . ?
C62 C63 1.3900 . ?
C67 C66 1.3900 . ?
C66 C65 1.3900 . ?
C65 C64 1.3900 . ?
C64 C63 1.3900 . ?
C68 C69 1.349(17) . ?
C68 C73 1.399(18) . ?
C69 C70 1.460(16) . ?
C69 C76 1.545(17) . ?
C70 C71 1.387(19) . ?
C71 C72 1.325(19) . ?
C71 C75 1.517(18) . ?
C72 C73 1.433(18) . ?
C73 C74 1.56(2) . ?
C77 C78 1.390(17) . ?
C77 C84 1.443(18) . ?
C78 C79 1.516(18) . ?
C78 C80 1.453(17) . ?
C80 C81 1.40(2) . ?
C81 C82 1.53(2) . ?
C81 C83 1.38(2) . ?
C83 C84 1.386(18) . ?
C84 C85 1.488(18) . ?
Ni2 N5 1.811(10) . ?
Ni2 N6 1.813(10) . ?
Ni2 N7 1.806(9) . ?
Ni2 N8 1.806(9) . ?
N5 C95 1.392(15) . ?
N5 C98 1.312(15) . ?
N6 C91 1.478(14) . ?
N6 C94 1.305(15) . ?
N7 C86 1.400(16) . ?
N7 C89 1.371(15) . ?
N8 C01N 1.354(15) . ?
N8 C100 1.451(14) . ?
N105 C103 1.447(16) . ?
N105 C104 1.487(14) . ?
N105 C115 1.430(16) . ?
N144 C129 1.471(15) . ?
N144 C130 1.473(15) . ?
N144 C143 1.397(16) . ?
C01N C86 1.417(18) . ?
C01N C102 1.470(16) . ?
C02W C114 1.376(18) . ?
C02W C124 1.418(19) . ?
C86 C87 1.364(18) . ?
C87 C88 1.398(17) . ?
C88 C89 1.397(17) . ?
C89 C90 1.466(15) . ?
C90 C91 1.342(16) . ?
C90 C155 1.540(12) . ?
C91 C92 1.527(16) . ?
C92 C93 1.551(16) . ?
C92 C130 1.580(15) . ?
C93 C94 1.522(15) . ?
C93 C129 1.612(16) . ?
C94 C95 1.412(17) . ?
C95 C96 1.427(16) . ?
C96 C97 1.302(17) . ?
C97 C98 1.449(17) . ?
C98 C99 1.443(17) . ?
C99 C100 1.327(17) . ?
C99 C165 1.545(12) . ?
C100 C101 1.544(16) . ?
C101 C102 1.557(17) . ?
C101 C103 1.582(18) . ?
C102 C104 1.612(16) . ?
C103 C113 1.508(13) . ?
C104 C118 1.465(17) . ?
C109 C110 1.3900 . ?
C109 C108 1.3900 . ?
C110 C111 1.3900 . ?
C111 C113 1.3900 . ?
C111 C114 1.497(14) . ?
C113 C107 1.3900 . ?
C107 C108 1.3900 . ?
C114 C115 1.403(17) . ?
C115 C116 1.388(18) . ?
C116 C117 1.465(17) . ?
C116 C123 1.388(19) . ?
C117 C118 1.416(17) . ?
C117 C122 1.394(19) . ?
C118 C119 1.415(17) . ?
C119 C120 1.391(19) . ?
C120 C121 1.36(2) . ?
C121 C122 1.403(18) . ?
C123 C124 1.395(18) . ?
C124 C125 1.532(18) . ?
C125 C126 1.48(2) . ?
C125 C127 1.49(2) . ?
C125 C128 1.58(2) . ?
C129 C132 1.464(17) . ?
C130 C150 1.496(13) . ?
C132 C133 1.451(17) . ?
C132 C137 1.360(17) . ?
C133 C134 1.400(19) . ?
C134 C135 1.46(2) . ?
C135 C136 1.35(2) . ?
C136 C137 1.390(18) . ?
C137 C138 1.533(17) . ?
C138 C139 1.39(2) . ?
C138 C143 1.419(18) . ?
C139 C140 1.36(2) . ?
C140 C141 1.40(2) . ?
C140 C151 1.56(2) . ?
C141 C142 1.37(2) . ?
C142 C143 1.409(17) . ?
C142 C145 1.459(16) . ?
C145 C146 1.3900 . ?
C145 C150 1.3900 . ?
C146 C147 1.3900 . ?
C147 C148 1.3900 . ?
C148 C149 1.3900 . ?
C149 C150 1.3900 . ?
C151 C152 1.59(3) . ?
C151 C153 1.56(3) . ?
C151 C154 1.52(3) . ?
C155 C156 1.355(17) . ?
C155 C160 1.416(16) . ?
C156 C157 1.367(17) . ?
C156 C163 1.529(17) . ?
C157 C158 1.405(18) . ?
C158 C159 1.440(19) . ?
C158 C161 1.541(18) . ?
C159 C160 1.366(17) . ?
C160 C162 1.506(17) . ?
C164 C166 1.47(2) . ?
C165 C166 1.411(19) . ?
C165 C170 1.324(19) . ?
C166 C167 1.370(18) . ?
C167 C168 1.35(2) . ?
C168 C169 1.44(2) . ?
C168 C172 1.550(19) . ?
C169 C170 1.388(18) . ?
C170 C171 1.53(2) . ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.018 1.000 2155 755 ' '
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.620(5)
2 0.380(5)
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
4.8634 15.4035 1.1788 0.9110 0.1568 0.3814
-7.7809 6.0333 5.4010 -0.2099 0.9448 -0.2514
0.9298 16.0127 6.0247 0.6422 0.6597 0.3905
5.6939 -0.9642 9.5580 -0.0049 0.0099 0.9999
7.4035 4.3540 -7.0184 0.7110 -0.6966 0.0959
-1.9435 -8.7675 10.8507 -0.7515 0.3690 0.5469
-2.9503 -17.0411 2.5620 -0.9859 -0.1670 -0.0094
7.6299 -9.7270 1.3218 -0.1263 -0.7390 0.6618
3.6919 6.0005 10.5965 0.1997 0.3909 0.8985
-1.5223 3.2032 -12.1754 0.3641 -0.3488 -0.8636
-7.2458 -1.2722 7.8953 -0.5817 0.8124 -0.0396
0.7249 18.3421 -0.1598 0.8860 0.4635 -0.0089
8.4369 -0.3299 4.3192 0.2753 -0.3938 0.8770
8.2618 -5.9088 -3.7460 0.1990 -0.9003 0.3871
-4.9644 5.5113 10.0905 -0.2135 0.9468 0.2410
-0.8305 -18.3241 -0.0133 -0.8860 -0.4635 -0.0094
-6.8679 4.1478 -7.4603 0.0482 0.2544 -0.9659
3.2589 -11.2241 -9.0562 -0.1545 -0.9459 -0.2854
-4.7270 11.9352 7.2226 0.1623 0.9846 0.0648
-1.3339 0.1927 12.5367 -0.3483 0.6567 0.6689
