#------------------------------------------------------------------------------
#$Date: 2021-06-29 04:34:20 +0300 (Tue, 29 Jun 2021) $
#$Revision: 266758 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/37/1563758.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_1563758
loop_
_publ_author_name
'Singh, Sandhya'
'Brooker, Sally'
_publ_section_title
;
 Correlations between ligand field \DO, spin crossover T1/2 and redox
 potential Epa in a family of five dinuclear helicates
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D1SC01458G
_journal_year                    2021
_chemical_formula_moiety         'C72 H84 N30 Ni2, 4(B F4), 4(C2 H3 N)'
_chemical_formula_sum            'C80 H96 B4 F16 N34 Ni2'
_chemical_formula_weight         1998.56
_chemical_name_common
'dinickel(II) helicate of ditopic 4-imidazole-triazole ligand'
_chemical_name_systematic
'nickel(II) helicate of 1,3-Bis(5-(1H-imidazol-4-yl)-4-isobutyl-4H-1,2,4-triazol-3-yl)benzene'
_space_group_crystal_system      orthorhombic
_space_group_IT_number           73
_space_group_name_Hall           '-I 2b 2c'
_space_group_name_H-M_alt        'I b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2020-08-05
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2021-02-05 deposited with the CCDC.	2021-06-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   19.9782(4)
_cell_length_b                   29.8827(5)
_cell_length_c                   37.7594(8)
_cell_measurement_reflns_used    15262
_cell_measurement_temperature    100.02(13)
_cell_measurement_theta_max      76.3540
_cell_measurement_theta_min      3.7500
_cell_volume                     22542.5(8)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_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    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.02(13)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1725
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -80.00  37.00   1.00    4.00    --  -41.54  19.00 -60.00  117
  2  ω     58.00  89.00   1.00    4.00    --   41.54 178.00 120.00   31
  3  ω    102.00 127.00   1.00    4.00    --   41.54 178.00 120.00   25
  4  ω    112.00 152.00   1.00   12.00    --  112.00  45.00  90.00   40
  5  ω     86.00 164.00   1.00   12.00    --  112.00  45.00 -60.00   78
  6  ω     46.00 103.00   1.00   12.00    --  112.00-125.00  90.00   57
  7  ω     80.00 174.00   1.00   12.00    --  112.00  77.00 150.00   94
  8  ω     90.00 118.00   1.00   12.00    --  112.00  30.00 -90.00   28
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0193536000
_diffrn_orient_matrix_UB_12      -0.0230092000
_diffrn_orient_matrix_UB_13      0.0350359000
_diffrn_orient_matrix_UB_21      -0.0593054000
_diffrn_orient_matrix_UB_22      -0.0325384000
_diffrn_orient_matrix_UB_23      -0.0041758000
_diffrn_orient_matrix_UB_31      0.0453248000
_diffrn_orient_matrix_UB_32      -0.0327013000
_diffrn_orient_matrix_UB_33      -0.0204878000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0230
_diffrn_reflns_av_unetI/netI     0.0259
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            30243
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.611
_diffrn_reflns_theta_min         3.544
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.093
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.44709
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light pink'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    1.178
_exptl_crystal_description       block
_exptl_crystal_F_000             8272
_exptl_crystal_preparation       'ligand field strength, UV-Visible spectra'
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: MeCN by diethylether ether vapour diffusion'
_exptl_crystal_size_max          0.01
_exptl_crystal_size_mid          0.009
_exptl_crystal_size_min          0.008
_refine_diff_density_max         0.978
_refine_diff_density_min         -0.641
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     623
_refine_ls_number_reflns         11551
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.108
_refine_ls_R_factor_all          0.0772
_refine_ls_R_factor_gt           0.0679
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1336P)²+12.8326P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2062
_refine_ls_wR_factor_ref         0.2175
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9372
_reflns_number_total             11551
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1sc01458g2.cif
_cod_data_source_block           ss566
_cod_database_code               1563758
_shelx_shelxl_version_number     2016/6
_chemical_oxdiff_formula         NHCBFNi
_chemical_oxdiff_usercomment     M188
_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.
;
_shelx_estimated_absorpt_t_max   0.991
_shelx_estimated_absorpt_t_min   0.989
_reflns_odcompleteness_completeness 99.66
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.49
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C6(H6), C18(H18), C30(H30)
2.b Secondary CH2 refined with riding coordinates:
 C5(H5a,H5b), C17(H17a,H17b), C29(H29a,H29b)
2.c Aromatic/amide H refined with riding coordinates:
 N2(H2), N10(H10), N12(H12), C1(H1), C2(H2a), C11(H11), C12(H12a), C13(H13),
 C15(H15), C23(H23), C24(H24), C25(H25), C26(H26), C35(H35), C36(H36), C37(H37)
2.d Idealised Me refined as rotating group:
 C7(H7a,H7b,H7c), C8(H8a,H8b,H8c), C19(H19a,H19b,H19c), C20(H20a,H20b,H20c),
 C31(H31a,H31b,H31c), C32(H32a,H32b,H32c), C102(H10a,H10b,H10c), C202(H20d,H20e,
 H20f)
;
_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 2.109
_oxdiff_exptl_absorpt_empirical_full_min 0.469
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-x+1/2, y+1, -z+1'
'x+1, -y+1, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'x+1/2, -y, z'
'-x, y, z+1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.40072(2) 0.41066(2) 0.62069(2) 0.04587(15) Uani 1 1 d . . . . .
N1 N 0.39174(11) 0.44491(7) 0.57218(6) 0.0496(5) Uani 1 1 d . . . . .
N2 N 0.37377(13) 0.47958(8) 0.52214(6) 0.0580(6) Uani 1 1 d . . . . .
H2 H 0.354971 0.496690 0.506766 0.070 Uiso 1 1 calc R . . . .
N3 N 0.48503(11) 0.38866(7) 0.59458(5) 0.0461(4) Uani 1 1 d . . . . .
N4 N 0.53705(11) 0.36001(7) 0.60198(5) 0.0470(5) Uani 1 1 d . . . . .
N5 N 0.54491(10) 0.38332(8) 0.54649(5) 0.0473(5) Uani 1 1 d . . . . .
N6 N 0.63707(11) 0.18506(8) 0.58805(6) 0.0499(5) Uani 1 1 d . . . . .
N7 N 0.65249(11) 0.14560(7) 0.60477(5) 0.0474(5) Uani 1 1 d . . . . .
N8 N 0.73168(11) 0.19341(8) 0.61804(6) 0.0479(5) Uani 1 1 d . . . . .
N9 N 0.69275(11) 0.07672(7) 0.64363(6) 0.0490(5) Uani 1 1 d . . . . .
N10 N 0.78177(13) 0.06351(8) 0.67591(6) 0.0564(6) Uani 1 1 d . . . . .
H10 H 0.809594 0.049537 0.689314 0.068 Uiso 1 1 calc R . . . .
N11 N 0.45416(11) 0.46075(7) 0.64710(6) 0.0495(5) Uani 1 1 d . . . . .
N12 N 0.51089(12) 0.51629(7) 0.67042(7) 0.0585(6) Uani 1 1 d . . . . .
H12 H 0.526494 0.542815 0.673574 0.070 Uiso 1 1 calc R . . . .
N13 N 0.43238(11) 0.37712(7) 0.66571(5) 0.0443(4) Uani 1 1 d . . . . .
N14 N 0.42906(11) 0.33356(6) 0.67731(5) 0.0447(4) Uani 1 1 d . . . . .
N15 N 0.50576(10) 0.37058(6) 0.70833(5) 0.0427(4) Uani 1 1 d . . . . .
C1 C 0.35290(15) 0.47315(9) 0.55553(8) 0.0565(6) Uani 1 1 d . . . . .
H1 H 0.315700 0.486963 0.565521 0.068 Uiso 1 1 calc R . . . .
C2 C 0.42973(14) 0.45445(9) 0.51668(7) 0.0520(6) Uani 1 1 d . . . . .
H2A H 0.455018 0.452457 0.496063 0.062 Uiso 1 1 calc R . . . .
C3 C 0.44070(13) 0.43276(8) 0.54807(7) 0.0465(5) Uani 1 1 d . . . . .
C4 C 0.49036(12) 0.40212(8) 0.56160(7) 0.0449(5) Uani 1 1 d . . . . .
C5 C 0.56308(15) 0.38687(12) 0.50890(7) 0.0637(8) Uani 1 1 d . . . . .
H5A H 0.608655 0.376402 0.505754 0.076 Uiso 1 1 calc R . . . .
H5B H 0.561531 0.418063 0.501841 0.076 Uiso 1 1 calc R . . . .
C6 C 0.5172(2) 0.36011(13) 0.48521(8) 0.0769(10) Uani 1 1 d . . . . .
H6 H 0.471017 0.369809 0.489483 0.092 Uiso 1 1 calc R . . . .
C7 C 0.5353(3) 0.3707(2) 0.44660(10) 0.115(2) Uani 1 1 d . . . . .
H7A H 0.535641 0.402512 0.443182 0.173 Uiso 1 1 calc GR . . . .
H7B H 0.502775 0.357377 0.431124 0.173 Uiso 1 1 calc GR . . . .
H7C H 0.578799 0.358760 0.441349 0.173 Uiso 1 1 calc GR . . . .
C8 C 0.5220(4) 0.31052(16) 0.49311(14) 0.132(3) Uani 1 1 d . . . . .
H8A H 0.562677 0.298830 0.483190 0.198 Uiso 1 1 calc GR . . . .
H8B H 0.484386 0.295319 0.482868 0.198 Uiso 1 1 calc GR . . . .
H8C H 0.522120 0.305978 0.518279 0.198 Uiso 1 1 calc GR . . . .
C9 C 0.57193(12) 0.35706(9) 0.57293(7) 0.0465(5) Uani 1 1 d . . . . .
C10 C 0.63284(13) 0.32932(10) 0.56981(7) 0.0515(6) Uani 1 1 d . . . . .
C11 C 0.69165(14) 0.34584(11) 0.55525(9) 0.0632(8) Uani 1 1 d . . . . .
H11 H 0.692949 0.374933 0.546523 0.076 Uiso 1 1 calc R . . . .
C12 C 0.74844(15) 0.31931(12) 0.55361(9) 0.0698(9) Uani 1 1 d . . . . .
H12A H 0.787546 0.330430 0.543555 0.084 Uiso 1 1 calc R . . . .
C13 C 0.74680(15) 0.27614(12) 0.56702(9) 0.0648(8) Uani 1 1 d . . . . .
H13 H 0.784690 0.258156 0.565588 0.078 Uiso 1 1 calc R . . . .
C14 C 0.68880(13) 0.25959(9) 0.58259(7) 0.0515(6) Uani 1 1 d . . . . .
C15 C 0.63132(12) 0.28590(9) 0.58378(7) 0.0483(5) Uani 1 1 d . . . . .
H15 H 0.592192 0.274721 0.593774 0.058 Uiso 1 1 calc R . . . .
C16 C 0.68489(13) 0.21306(9) 0.59604(7) 0.0492(6) Uani 1 1 d . . . . .
C17 C 0.78672(13) 0.21472(9) 0.63758(8) 0.0522(6) Uani 1 1 d . . . . .
H17A H 0.798011 0.242898 0.626315 0.063 Uiso 1 1 calc R . . . .
H17B H 0.825898 0.195586 0.636653 0.063 Uiso 1 1 calc R . . . .
C18 C 0.76801(16) 0.22329(11) 0.67626(9) 0.0628(7) Uani 1 1 d . . . . .
H18 H 0.758650 0.194352 0.687427 0.075 Uiso 1 1 calc R . . . .
C19 C 0.70660(19) 0.25199(12) 0.67978(10) 0.0734(8) Uani 1 1 d . . . . .
H19A H 0.715593 0.281204 0.670334 0.110 Uiso 1 1 calc GR . . . .
H19B H 0.694666 0.254535 0.704329 0.110 Uiso 1 1 calc GR . . . .
H19C H 0.670317 0.238572 0.666937 0.110 Uiso 1 1 calc GR . . . .
C20 C 0.8287(2) 0.24362(14) 0.69451(12) 0.0822(10) Uani 1 1 d . . . . .
H20A H 0.865919 0.223438 0.692646 0.123 Uiso 1 1 calc GR . . . .
H20B H 0.818614 0.248736 0.719035 0.123 Uiso 1 1 calc GR . . . .
H20C H 0.839859 0.271510 0.683363 0.123 Uiso 1 1 calc GR . . . .
C21 C 0.70879(13) 0.15117(9) 0.62243(6) 0.0454(5) Uani 1 1 d . . . . .
C22 C 0.73401(13) 0.11400(8) 0.64338(7) 0.0470(5) Uani 1 1 d . . . . .
C23 C 0.78963(14) 0.10612(9) 0.66319(7) 0.0529(6) Uani 1 1 d . . . . .
H23 H 0.825288 0.125474 0.667219 0.064 Uiso 1 1 calc R . . . .
C24 C 0.72325(16) 0.04718(9) 0.66393(7) 0.0549(6) Uani 1 1 d . . . . .
H24 H 0.706582 0.018904 0.669242 0.066 Uiso 1 1 calc R . . . .
C25 C 0.46875(14) 0.50375(9) 0.64478(8) 0.0534(6) Uani 1 1 d . . . . .
H25 H 0.451864 0.522860 0.627511 0.064 Uiso 1 1 calc R . . . .
C26 C 0.52493(14) 0.47948(9) 0.69084(8) 0.0539(6) Uani 1 1 d . . . . .
H26 H 0.552772 0.478164 0.710549 0.065 Uiso 1 1 calc R . . . .
C27 C 0.48960(13) 0.44538(8) 0.67618(7) 0.0471(5) Uani 1 1 d . . . . .
C28 C 0.47817(12) 0.39861(8) 0.68415(6) 0.0438(5) Uani 1 1 d . . . . .
C29 C 0.56574(13) 0.37806(8) 0.73020(7) 0.0463(5) Uani 1 1 d . . . . .
H29A H 0.558122 0.365941 0.753692 0.056 Uiso 1 1 calc R . . . .
H29B H 0.573348 0.409977 0.732576 0.056 Uiso 1 1 calc R . . . .
C30 C 0.62784(14) 0.35628(9) 0.71430(8) 0.0517(6) Uani 1 1 d . . . . .
H30 H 0.617920 0.324606 0.710090 0.062 Uiso 1 1 calc R . . . .
C31 C 0.64703(16) 0.37752(12) 0.67904(8) 0.0636(7) Uani 1 1 d . . . . .
H31A H 0.611008 0.373841 0.662466 0.095 Uiso 1 1 calc GR . . . .
H31B H 0.686540 0.363259 0.669982 0.095 Uiso 1 1 calc GR . . . .
H31C H 0.655627 0.408826 0.682462 0.095 Uiso 1 1 calc GR . . . .
C32 C 0.68529(15) 0.35908(10) 0.74080(9) 0.0593(7) Uani 1 1 d . . . . .
H32A H 0.695864 0.389907 0.745254 0.089 Uiso 1 1 calc GR . . . .
H32B H 0.723884 0.344199 0.731276 0.089 Uiso 1 1 calc GR . . . .
H32C H 0.672275 0.344895 0.762545 0.089 Uiso 1 1 calc GR . . . .
C33 C 0.47324(13) 0.33044(8) 0.70276(6) 0.0431(5) Uani 1 1 d . . . . .
C34 C 0.48733(12) 0.28936(8) 0.72302(6) 0.0428(5) Uani 1 1 d . . . . .
C35 C 0.48646(13) 0.28898(8) 0.75992(6) 0.0459(5) Uani 1 1 d . . . . .
H35 H 0.476735 0.315064 0.772333 0.055 Uiso 1 1 calc R . . . .
C36 C 0.500000 0.250000 0.77800(8) 0.0467(7) Uani 1 2 d S T P . .
H36 H 0.499998 0.249998 0.802627 0.056 Uiso 1 2 calc RS T P . .
C37 C 0.500000 0.250000 0.70448(8) 0.0423(7) Uani 1 2 d S T P . .
H37 H 0.500002 0.249999 0.679847 0.051 Uiso 1 2 calc RS T P . .
F11 F 0.56961(13) 0.65713(10) 0.64239(12) 0.1362(14) Uani 1 1 d . . . . .
F12 F 0.47164(15) 0.65980(11) 0.66826(8) 0.1196(11) Uani 1 1 d . . . . .
F13 F 0.54982(12) 0.60625(7) 0.68437(5) 0.0775(6) Uani 1 1 d . . . . .
F14 F 0.49403(13) 0.60272(6) 0.63288(5) 0.0796(6) Uani 1 1 d . . . . .
B1 B 0.52197(18) 0.63156(10) 0.65761(10) 0.0590(8) Uani 1 1 d . . . . .
F21 F 0.29156(11) 0.58185(8) 0.52019(7) 0.0906(7) Uani 1 1 d . . . . .
F22 F 0.28718(16) 0.53068(10) 0.47752(6) 0.1170(11) Uani 1 1 d . . . . .
B2 B 0.250000 0.55608(14) 0.500000 0.0559(10) Uani 1 2 d S T P . .
F31 F 0.86592(8) 0.03308(5) 0.73489(5) 0.0585(4) Uani 1 1 d . . . . .
F32 F 0.78689(11) -0.01820(6) 0.72339(6) 0.0770(6) Uani 1 1 d . . . . .
B3 B 0.8265(2) 0.000000 0.750000 0.0434(8) Uani 1 2 d S T P . .
N101 N 0.3080(2) 0.55299(15) 0.62039(14) 0.1099(13) Uani 1 1 d . . . . .
C101 C 0.3182(2) 0.58846(14) 0.62690(14) 0.0823(11) Uani 1 1 d . . . . .
C102 C 0.3307(2) 0.63559(15) 0.63270(17) 0.1003(14) Uani 1 1 d . . . . .
H10A H 0.304017 0.652940 0.616631 0.150 Uiso 1 1 calc GR . . . .
H10B H 0.377256 0.641837 0.628670 0.150 Uiso 1 1 calc GR . . . .
H10C H 0.319286 0.643267 0.656629 0.150 Uiso 1 1 calc GR . . . .
N201 N 0.4346(3) 0.4961(2) 0.43920(12) 0.135(2) Uani 1 1 d . . . . .
C201 C 0.4004(2) 0.51208(17) 0.41813(11) 0.0884(12) Uani 1 1 d . . . . .
C202 C 0.3631(3) 0.5334(2) 0.39223(16) 0.1123(16) Uani 1 1 d . . . . .
H20D H 0.360869 0.514758 0.371548 0.168 Uiso 1 1 calc GR . . . .
H20E H 0.383969 0.561328 0.386244 0.168 Uiso 1 1 calc GR . . . .
H20F H 0.318716 0.538853 0.400919 0.168 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'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 '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_
_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
N3 Ni1 N1 78.96(8) . . ?
N3 Ni1 N7 91.24(9) . 6_554 ?
N3 Ni1 N9 170.22(9) . 6_554 ?
N3 Ni1 N11 92.25(9) . . ?
N3 Ni1 N13 89.36(8) . . ?
N7 Ni1 N1 95.63(9) 6_554 . ?
N7 Ni1 N9 78.99(9) 6_554 6_554 ?
N7 Ni1 N11 167.97(8) 6_554 . ?
N9 Ni1 N1 101.33(8) 6_554 . ?
N11 Ni1 N1 96.33(9) . . ?
N11 Ni1 N9 97.41(9) . 6_554 ?
N13 Ni1 N1 167.05(9) . . ?
N13 Ni1 N7 90.12(8) . 6_554 ?
N13 Ni1 N9 91.14(8) . 6_554 ?
N13 Ni1 N11 78.41(8) . . ?
C1 N1 Ni1 141.5(2) . . ?
C1 N1 C3 105.8(2) . . ?
C3 N1 Ni1 112.60(16) . . ?
C1 N2 H2 125.7 . . ?
C1 N2 C2 108.6(2) . . ?
C2 N2 H2 125.7 . . ?
N4 N3 Ni1 136.02(16) . . ?
C4 N3 Ni1 115.01(16) . . ?
C4 N3 N4 108.8(2) . . ?
C9 N4 N3 105.98(19) . . ?
C4 N5 C5 125.2(2) . . ?
C4 N5 C9 104.3(2) . . ?
C9 N5 C5 130.1(2) . . ?
C16 N6 N7 106.3(2) . . ?
N6 N7 Ni1 135.50(17) . 6_554 ?
C21 N7 Ni1 113.10(17) . 6_554 ?
C21 N7 N6 108.4(2) . . ?
C16 N8 C17 128.6(2) . . ?
C21 N8 C16 104.0(2) . . ?
C21 N8 C17 126.6(2) . . ?
C22 N9 Ni1 112.52(16) . 6_554 ?
C24 N9 Ni1 140.7(2) . 6_554 ?
C24 N9 C22 105.5(2) . . ?
C23 N10 H10 125.7 . . ?
C24 N10 H10 125.7 . . ?
C24 N10 C23 108.6(2) . . ?
C25 N11 Ni1 141.0(2) . . ?
C25 N11 C27 105.2(2) . . ?
C27 N11 Ni1 113.68(16) . . ?
C25 N12 H12 125.9 . . ?
C25 N12 C26 108.1(2) . . ?
C26 N12 H12 125.9 . . ?
N14 N13 Ni1 134.78(16) . . ?
C28 N13 Ni1 114.19(16) . . ?
C28 N13 N14 109.1(2) . . ?
C33 N14 N13 105.6(2) . . ?
C28 N15 C29 127.9(2) . . ?
C28 N15 C33 104.1(2) . . ?
C33 N15 C29 126.9(2) . . ?
N1 C1 N2 111.1(2) . . ?
N1 C1 H1 124.5 . . ?
N2 C1 H1 124.5 . . ?
N2 C2 H2A 127.4 . . ?
N2 C2 C3 105.1(2) . . ?
C3 C2 H2A 127.4 . . ?
N1 C3 C4 114.8(2) . . ?
C2 C3 N1 109.4(2) . . ?
C2 C3 C4 135.8(2) . . ?
N3 C4 N5 109.8(2) . . ?
N3 C4 C3 118.3(2) . . ?
N5 C4 C3 131.9(2) . . ?
N5 C5 H5A 109.1 . . ?
N5 C5 H5B 109.1 . . ?
N5 C5 C6 112.6(3) . . ?
H5A C5 H5B 107.8 . . ?
C6 C5 H5A 109.1 . . ?
C6 C5 H5B 109.1 . . ?
C5 C6 H6 108.5 . . ?
C5 C6 C7 108.1(4) . . ?
C5 C6 C8 111.3(3) . . ?
C7 C6 H6 108.5 . . ?
C8 C6 H6 108.5 . . ?
C8 C6 C7 111.9(4) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N4 C9 N5 111.2(2) . . ?
N4 C9 C10 123.1(2) . . ?
N5 C9 C10 125.7(2) . . ?
C11 C10 C9 122.0(2) . . ?
C11 C10 C15 119.8(2) . . ?
C15 C10 C9 118.2(2) . . ?
C10 C11 H11 119.8 . . ?
C12 C11 C10 120.5(3) . . ?
C12 C11 H11 119.8 . . ?
C11 C12 H12A 120.1 . . ?
C13 C12 C11 119.8(3) . . ?
C13 C12 H12A 120.1 . . ?
C12 C13 H13 119.8 . . ?
C12 C13 C14 120.3(3) . . ?
C14 C13 H13 119.8 . . ?
C13 C14 C15 120.0(2) . . ?
C13 C14 C16 121.5(2) . . ?
C15 C14 C16 118.4(2) . . ?
C10 C15 H15 120.2 . . ?
C14 C15 C10 119.5(2) . . ?
C14 C15 H15 120.2 . . ?
N6 C16 N8 111.2(2) . . ?
N6 C16 C14 124.1(2) . . ?
N8 C16 C14 124.7(2) . . ?
N8 C17 H17A 109.3 . . ?
N8 C17 H17B 109.3 . . ?
N8 C17 C18 111.7(2) . . ?
H17A C17 H17B 107.9 . . ?
C18 C17 H17A 109.3 . . ?
C18 C17 H17B 109.3 . . ?
C17 C18 H18 108.0 . . ?
C19 C18 C17 112.3(3) . . ?
C19 C18 H18 108.0 . . ?
C19 C18 C20 112.5(3) . . ?
C20 C18 C17 107.7(3) . . ?
C20 C18 H18 108.0 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N7 C21 N8 110.1(2) . . ?
N7 C21 C22 118.3(2) . . ?
N8 C21 C22 131.5(2) . . ?
N9 C22 C21 114.3(2) . . ?
C23 C22 N9 110.1(2) . . ?
C23 C22 C21 135.6(3) . . ?
N10 C23 H23 127.5 . . ?
C22 C23 N10 105.1(3) . . ?
C22 C23 H23 127.5 . . ?
N9 C24 N10 110.7(3) . . ?
N9 C24 H24 124.6 . . ?
N10 C24 H24 124.6 . . ?
N11 C25 N12 111.3(2) . . ?
N11 C25 H25 124.3 . . ?
N12 C25 H25 124.3 . . ?
N12 C26 H26 127.3 . . ?
C27 C26 N12 105.4(3) . . ?
C27 C26 H26 127.3 . . ?
N11 C27 C28 113.8(2) . . ?
C26 C27 N11 109.9(2) . . ?
C26 C27 C28 136.2(3) . . ?
N13 C28 N15 109.7(2) . . ?
N13 C28 C27 118.1(2) . . ?
N15 C28 C27 132.2(2) . . ?
N15 C29 H29A 109.2 . . ?
N15 C29 H29B 109.2 . . ?
N15 C29 C30 112.1(2) . . ?
H29A C29 H29B 107.9 . . ?
C30 C29 H29A 109.2 . . ?
C30 C29 H29B 109.2 . . ?
C29 C30 H30 108.2 . . ?
C29 C30 C32 109.3(2) . . ?
C31 C30 C29 111.8(2) . . ?
C31 C30 H30 108.2 . . ?
C31 C30 C32 111.2(3) . . ?
C32 C30 H30 108.2 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N14 C33 N15 111.6(2) . . ?
N14 C33 C34 124.7(2) . . ?
N15 C33 C34 123.7(2) . . ?
C35 C34 C33 121.6(2) . . ?
C37 C34 C33 118.5(2) . . ?
C37 C34 C35 119.9(2) . . ?
C34 C35 H35 120.0 . . ?
C36 C35 C34 120.0(2) . . ?
C36 C35 H35 120.0 . . ?
C35 C36 C35 120.6(3) 6_554 . ?
C35 C36 H36 119.7 6_554 . ?
C35 C36 H36 119.7 . . ?
C34 C37 C34 119.6(3) 6_554 . ?
C34 C37 H37 120.2 . . ?
C34 C37 H37 120.2 6_554 . ?
F11 B1 F12 107.1(3) . . ?
F11 B1 F13 109.8(3) . . ?
F11 B1 F14 110.4(3) . . ?
F12 B1 F13 114.7(3) . . ?
F12 B1 F14 106.5(3) . . ?
F13 B1 F14 108.3(2) . . ?
F21 B2 F21 111.3(4) 7_545 . ?
F22 B2 F21 107.38(14) . 7_545 ?
F22 B2 F21 107.38(14) 7_545 . ?
F22 B2 F21 109.35(19) . . ?
F22 B2 F21 109.35(19) 7_545 7_545 ?
F22 B2 F22 112.1(4) . 7_545 ?
F31 B3 F31 110.7(3) 8_446 . ?
F31 B3 F32 107.76(11) 8_446 8_446 ?
F31 B3 F32 107.75(11) . . ?
F31 B3 F32 109.98(11) . 8_446 ?
F31 B3 F32 109.98(11) 8_446 . ?
F32 B3 F32 110.6(3) 8_446 . ?
N101 C101 C102 175.8(6) . . ?
C101 C102 H10A 109.5 . . ?
C101 C102 H10B 109.5 . . ?
C101 C102 H10C 109.5 . . ?
H10A C102 H10B 109.5 . . ?
H10A C102 H10C 109.5 . . ?
H10B C102 H10C 109.5 . . ?
N201 C201 C202 175.8(5) . . ?
C201 C202 H20D 109.5 . . ?
C201 C202 H20E 109.5 . . ?
C201 C202 H20F 109.5 . . ?
H20D C202 H20E 109.5 . . ?
H20D C202 H20F 109.5 . . ?
H20E C202 H20F 109.5 . . ?
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 N1 2.106(2) . ?
Ni1 N3 2.059(2) . ?
Ni1 N7 2.078(2) 6_554 ?
Ni1 N9 2.093(2) 6_554 ?
Ni1 N11 2.092(2) . ?
Ni1 N13 2.072(2) . ?
N1 C1 1.308(3) . ?
N1 C3 1.385(3) . ?
N2 H2 0.8600 . ?
N2 C1 1.342(4) . ?
N2 C2 1.362(4) . ?
N3 N4 1.375(3) . ?
N3 C4 1.313(3) . ?
N4 C9 1.302(3) . ?
N5 C4 1.352(3) . ?
N5 C5 1.469(3) . ?
N5 C9 1.380(3) . ?
N6 N7 1.373(3) . ?
N6 C16 1.305(4) . ?
N7 C21 1.318(3) . ?
N8 C16 1.382(3) . ?
N8 C17 1.469(4) . ?
N8 C21 1.353(4) . ?
N9 C22 1.386(4) . ?
N9 C24 1.318(3) . ?
N10 H10 0.8600 . ?
N10 C23 1.370(4) . ?
N10 C24 1.345(4) . ?
N11 C25 1.320(3) . ?
N11 C27 1.385(3) . ?
N12 H12 0.8600 . ?
N12 C25 1.337(4) . ?
N12 C26 1.372(4) . ?
N13 N14 1.375(3) . ?
N13 C28 1.317(3) . ?
N14 C33 1.308(3) . ?
N15 C28 1.356(3) . ?
N15 C29 1.473(3) . ?
N15 C33 1.380(3) . ?
C1 H1 0.9300 . ?
C2 H2A 0.9300 . ?
C2 C3 1.369(4) . ?
C3 C4 1.443(3) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C6 1.510(6) . ?
C6 H6 0.9800 . ?
C6 C7 1.535(5) . ?
C6 C8 1.515(6) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 C10 1.477(4) . ?
C10 C11 1.388(4) . ?
C10 C15 1.401(4) . ?
C11 H11 0.9300 . ?
C11 C12 1.386(4) . ?
C12 H12A 0.9300 . ?
C12 C13 1.386(4) . ?
C13 H13 0.9300 . ?
C13 C14 1.390(4) . ?
C14 C15 1.392(3) . ?
C14 C16 1.482(4) . ?
C15 H15 0.9300 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 C18 1.529(4) . ?
C18 H18 0.9800 . ?
C18 C19 1.503(5) . ?
C18 C20 1.521(5) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 C22 1.454(3) . ?
C22 C23 1.360(4) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C26 C27 1.357(4) . ?
C27 C28 1.448(3) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 C30 1.524(4) . ?
C30 H30 0.9800 . ?
C30 C31 1.524(4) . ?
C30 C32 1.525(4) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 C34 1.474(3) . ?
C34 C35 1.393(3) . ?
C34 C37 1.392(3) . ?
C35 H35 0.9300 . ?
C35 C36 1.377(3) . ?
C36 H36 0.9300 . ?
C37 H37 0.9300 . ?
F11 B1 1.349(5) . ?
F12 B1 1.373(4) . ?
F13 B1 1.379(4) . ?
F14 B1 1.388(4) . ?
F21 B2 1.365(3) . ?
F22 B2 1.359(3) . ?
F31 B3 1.387(3) . ?
F32 B3 1.390(3) . ?
N101 C101 1.107(6) . ?
C101 C102 1.448(6) . ?
C102 H10A 0.9600 . ?
C102 H10B 0.9600 . ?
C102 H10C 0.9600 . ?
N201 C201 1.154(7) . ?
C201 C202 1.384(7) . ?
C202 H20D 0.9600 . ?
C202 H20E 0.9600 . ?
C202 H20F 0.9600 . ?
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 0.367 0.000 0.250 221 39 ' '
2 0.867 0.000 0.250 221 39 ' '
3 0.133 0.000 0.750 221 39 ' '
4 0.633 0.000 0.750 221 39 ' '
5 0.185 0.250 0.000 754 172 ' '
6 0.684 0.250 0.500 754 172 ' '
7 0.633 0.500 0.250 221 39 ' '
8 0.133 0.500 0.250 221 39 ' '
9 0.367 0.500 0.750 221 39 ' '
10 0.867 0.500 0.750 221 39 ' '
11 0.307 0.750 0.000 754 172 ' '
12 0.816 0.750 0.500 754 172 ' '
