#------------------------------------------------------------------------------
#$Date: 2022-04-13 00:56:33 +0300 (Wed, 13 Apr 2022) $
#$Revision: 274495 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/99/7129975.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_7129975
loop_
_publ_author_name
'Xie, Zhuofeng'
'Dai, Yuyang'
'Bao, Manling'
'Feng, Zhongtao'
'Wang, Wenjuan'
'Liu, Chunmeng'
'Wang, Xinping'
'Su, Yuanting'
_publ_section_title
;
 Crystalline radical cations of bis-BN-based analogues of Thiele's
 hydrocarbon
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D2CC01254E
_journal_year                    2022
_chemical_formula_moiety         '2(C28 H38 B N3), F6 Sb'
_chemical_formula_sum            'C56 H76 B2 F6 N6 Sb'
_chemical_formula_weight         1090.59
_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   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2022-01-28
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2022-02-28 deposited with the CCDC.	2022-03-30 downloaded from the CCDC.
;
_cell_angle_alpha                97.006(2)
_cell_angle_beta                 103.374(2)
_cell_angle_gamma                109.486(2)
_cell_formula_units_Z            2
_cell_length_a                   10.4503(9)
_cell_length_b                   13.9363(12)
_cell_length_c                   22.1346(19)
_cell_measurement_reflns_used    9782
_cell_measurement_temperature    140(2)
_cell_measurement_theta_max      53.92
_cell_measurement_theta_min      4.06
_cell_volume                     2886.1(4)
_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_temperature      140.0
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_reflns_av_R_equivalents  0.0681
_diffrn_reflns_av_unetI/netI     0.0634
_diffrn_reflns_Laue_measured_fraction_full 0.971
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            44616
_diffrn_reflns_point_group_measured_fraction_full 0.971
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         53.952
_diffrn_reflns_theta_min         1.828
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.868
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'bluwise purple'
_exptl_crystal_density_diffrn    1.255
_exptl_crystal_description       block
_exptl_crystal_F_000             1138
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.298
_refine_diff_density_min         -0.946
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.116
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     675
_refine_ls_number_reflns         10281
_refine_ls_number_restraints     26
_refine_ls_restrained_S_all      1.115
_refine_ls_R_factor_all          0.0485
_refine_ls_R_factor_gt           0.0482
_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)+(0.0739P)²+2.5043P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1300
_refine_ls_wR_factor_ref         0.1304
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10127
_reflns_number_total             10281
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2cc01254e2.cif
_cod_data_source_block           1radicalcation
_cod_database_code               7129975
_shelx_shelxl_version_number     2018/3
_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   0.762
_shelx_estimated_absorpt_t_min   0.598
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C17-C19A \\sim C19-C17
 with sigma of 0.02
 C18-C17 \\sim C18A-C17
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C19 \\sim C19A: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02
C18 \\sim C18A: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02
4. Rigid body (RIGU) restrains
 C17, C19, C19A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C17, C18, C18A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
5. Others
 Sof(H17)=Sof(C18A)=Sof(H18D)=Sof(H18E)=Sof(H18F)=Sof(C19A)=Sof(H19D)=
 Sof(H19E)=Sof(H19F)=1-FVAR(1)
 Sof(H17A)=Sof(C18)=Sof(H18A)=Sof(H18B)=Sof(H18C)=Sof(C19)=Sof(H19A)=Sof(H19B)=
 Sof(H19C)=FVAR(1)
6.a Riding coordinates:
 C18A(H18D,H18E,H18F), C19A(H19D,H19E,H19F)
6.b Ternary CH refined with riding coordinates:
 C17(H17A), C17(H17), C20(H20), C23(H23), C26(H26), C45(H45), C48(H48),
 C51(H51), C54(H54)
6.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C9(H9), C10(H10), C11(H11), C13(H13), C14(H14),
 C15(H15), C16(H16), C31(H31), C32(H32), C33(H33), C37(H37), C38(H38), C39(H39),
  C41(H41), C42(H42), C43(H43), C44(H44)
6.d Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C21(H21A,H21B,H21C), C22(H22A,H22B,
 H22C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C27(H27A,H27B,H27C), C28(H28A,
 H28B,H28C), C46(H46A,H46B,H46C), C47(H47A,H47B,H47C), C49(H49A,H49B,H49C),
 C50(H50A,H50B,H50C), C52(H52A,H52B,H52C), C53(H53A,H53B,H53C), C55(H55A,H55B,
 H55C), C56(H56A,H56B,H56C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
B1 B 0.0657(3) 0.1641(2) 0.10968(13) 0.0149(5) Uani 1 1 d . . . . .
B2 B 0.9039(3) 0.6404(2) 0.43294(13) 0.0179(5) Uani 1 1 d . . . . .
C1 C 0.0837(3) 0.32195(18) 0.05649(11) 0.0162(5) Uani 1 1 d . . . . .
C2 C -0.0554(3) 0.2999(2) 0.01842(12) 0.0204(5) Uani 1 1 d . . . . .
C3 C -0.0713(3) 0.3425(2) -0.03511(14) 0.0286(6) Uani 1 1 d . . . . .
H3 H -0.163728 0.328257 -0.061910 0.034 Uiso 1 1 calc R . . . .
C4 C 0.0459(4) 0.4054(3) -0.04979(14) 0.0337(7) Uani 1 1 d . . . . .
H4 H 0.033622 0.433033 -0.086950 0.040 Uiso 1 1 calc R . . . .
C5 C 0.1809(3) 0.4283(2) -0.01058(14) 0.0302(6) Uani 1 1 d . . . . .
H5 H 0.260338 0.472673 -0.020882 0.036 Uiso 1 1 calc R . . . .
C6 C 0.2032(3) 0.38776(19) 0.04361(12) 0.0207(5) Uani 1 1 d . . . . .
C7 C 0.0216(2) 0.06341(18) 0.20004(11) 0.0147(4) Uani 1 1 d . . . . .
C8 C -0.1207(3) 0.02248(19) 0.20019(12) 0.0188(5) Uani 1 1 d . . . . .
C9 C -0.1644(3) -0.0666(2) 0.22442(13) 0.0246(5) Uani 1 1 d . . . . .
H9 H -0.260060 -0.096174 0.225045 0.029 Uiso 1 1 calc R . . . .
C10 C -0.0699(3) -0.1130(2) 0.24770(14) 0.0282(6) Uani 1 1 d . . . . .
H10 H -0.101890 -0.174350 0.263509 0.034 Uiso 1 1 calc R . . . .
C11 C 0.0698(3) -0.0707(2) 0.24809(13) 0.0252(5) Uani 1 1 d . . . . .
H11 H 0.133188 -0.103273 0.264155 0.030 Uiso 1 1 calc R . . . .
C12 C 0.1195(3) 0.01968(19) 0.22510(12) 0.0182(5) Uani 1 1 d . . . . .
C13 C 0.1218(3) 0.32394(19) 0.17132(12) 0.0174(5) Uani 1 1 d . . . . .
H13 H 0.146491 0.396791 0.184885 0.021 Uiso 1 1 calc R . . . .
C14 C 0.1010(2) 0.25409(18) 0.20856(11) 0.0168(5) Uani 1 1 d . . . . .
H14 H 0.108569 0.270305 0.252503 0.020 Uiso 1 1 calc R . . . .
C15 C 0.0670(3) 0.10057(19) -0.00125(12) 0.0186(5) Uani 1 1 d . . . . .
H15 H 0.114037 0.170903 -0.003160 0.022 Uiso 1 1 calc R . . . .
C16 C 0.0367(3) 0.02457(19) -0.05232(12) 0.0185(5) Uani 1 1 d . . . . .
H16 H 0.063556 0.043461 -0.088669 0.022 Uiso 1 1 calc R . . . .
C17 C -0.1848(3) 0.2344(2) 0.03523(13) 0.0238(5) Uani 1 1 d D U . . .
H17A H -0.152409 0.210957 0.074923 0.029 Uiso 0.711(12) 1 calc R . P A 1
H17 H -0.158891 0.182224 0.057367 0.029 Uiso 0.289(12) 1 calc R . P A -1
C18 C -0.2768(6) 0.1373(4) -0.0183(2) 0.0340(12) Uani 0.711(12) 1 d D U P A 1
H18A H -0.280637 0.156393 -0.059701 0.051 Uiso 0.711(12) 1 calc GR . P A 1
H18B H -0.372953 0.109738 -0.014157 0.051 Uiso 0.711(12) 1 calc GR . P A 1
H18C H -0.235207 0.083926 -0.015216 0.051 Uiso 0.711(12) 1 calc GR . P A 1
C18A C -0.3171(15) 0.1737(15) -0.0214(6) 0.049(4) Uani 0.289(12) 1 d D U P A -1
H18D H -0.398563 0.188124 -0.014173 0.073 Uiso 0.289(12) 1 d R . P A -1
H18E H -0.337123 0.098884 -0.026213 0.073 Uiso 0.289(12) 1 d R . P A -1
H18F H -0.299603 0.195414 -0.060213 0.073 Uiso 0.289(12) 1 d R . P A -1
C19 C -0.2728(7) 0.2983(5) 0.0475(4) 0.0456(16) Uani 0.711(12) 1 d D U P A 1
H19A H -0.218204 0.354567 0.085278 0.068 Uiso 0.711(12) 1 calc GR . P A 1
H19B H -0.360254 0.253218 0.054532 0.068 Uiso 0.711(12) 1 calc GR . P A 1
H19C H -0.296641 0.328203 0.010636 0.068 Uiso 0.711(12) 1 calc GR . P A 1
C19A C -0.2224(15) 0.3039(9) 0.0829(8) 0.036(3) Uani 0.289(12) 1 d D U P A -1
H19D H -0.175956 0.302884 0.126595 0.054 Uiso 0.289(12) 1 d R . P A -1
H19E H -0.325476 0.277294 0.075445 0.054 Uiso 0.289(12) 1 d R . P A -1
H19F H -0.189886 0.375554 0.076735 0.054 Uiso 0.289(12) 1 d R . P A -1
C20 C 0.3521(3) 0.4121(2) 0.08639(14) 0.0269(6) Uani 1 1 d . . . . .
H20 H 0.345447 0.410254 0.130606 0.032 Uiso 1 1 calc R . . . .
C21 C 0.4085(3) 0.3291(3) 0.06708(18) 0.0431(8) Uani 1 1 d . . . . .
H21A H 0.349185 0.261933 0.073111 0.065 Uiso 1 1 calc GR . . . .
H21B H 0.506322 0.348652 0.093459 0.065 Uiso 1 1 calc GR . . . .
H21C H 0.406103 0.323401 0.022235 0.065 Uiso 1 1 calc GR . . . .
C22 C 0.4564(3) 0.5206(3) 0.08822(16) 0.0391(7) Uani 1 1 d . . . . .
H22A H 0.477455 0.521514 0.047345 0.059 Uiso 1 1 calc GR . . . .
H22B H 0.544252 0.537544 0.122323 0.059 Uiso 1 1 calc GR . . . .
H22C H 0.414128 0.572236 0.096148 0.059 Uiso 1 1 calc GR . . . .
C23 C -0.2256(3) 0.0724(2) 0.17521(14) 0.0262(6) Uani 1 1 d . . . . .
H23 H -0.175958 0.131751 0.157252 0.031 Uiso 1 1 calc R . . . .
C24 C -0.3546(3) -0.0037(3) 0.12189(16) 0.0412(8) Uani 1 1 d . . . . .
H24A H -0.323427 -0.027680 0.086466 0.062 Uiso 1 1 calc GR . . . .
H24B H -0.419169 0.031529 0.107110 0.062 Uiso 1 1 calc GR . . . .
H24C H -0.404011 -0.063631 0.137958 0.062 Uiso 1 1 calc GR . . . .
C25 C -0.2718(3) 0.1169(3) 0.22924(16) 0.0386(7) Uani 1 1 d . . . . .
H25A H -0.325132 0.059802 0.246310 0.058 Uiso 1 1 calc GR . . . .
H25B H -0.332184 0.154357 0.213028 0.058 Uiso 1 1 calc GR . . . .
H25C H -0.187880 0.164939 0.263047 0.058 Uiso 1 1 calc GR . . . .
C26 C 0.2741(3) 0.0676(2) 0.22691(13) 0.0219(5) Uani 1 1 d . . . . .
H26 H 0.294488 0.141249 0.222324 0.026 Uiso 1 1 calc R . . . .
C27 C 0.3009(3) 0.0097(3) 0.17069(15) 0.0348(7) Uani 1 1 d . . . . .
H27A H 0.276463 -0.063900 0.172672 0.052 Uiso 1 1 calc GR . . . .
H27B H 0.401276 0.040812 0.172667 0.052 Uiso 1 1 calc GR . . . .
H27C H 0.242197 0.015132 0.130752 0.052 Uiso 1 1 calc GR . . . .
C28 C 0.3758(3) 0.0697(3) 0.28990(14) 0.0318(6) Uani 1 1 d . . . . .
H28A H 0.351039 0.100687 0.325530 0.048 Uiso 1 1 calc GR . . . .
H28B H 0.473369 0.111493 0.291668 0.048 Uiso 1 1 calc GR . . . .
H28C H 0.367793 -0.001554 0.292721 0.048 Uiso 1 1 calc GR . . . .
C29 C 0.7087(3) 0.51697(19) 0.32973(12) 0.0187(5) Uani 1 1 d . . . . .
C30 C 0.7622(3) 0.4912(2) 0.28008(13) 0.0244(5) Uani 1 1 d . . . . .
C31 C 0.6813(3) 0.3970(2) 0.23620(14) 0.0306(6) Uani 1 1 d . . . . .
H31 H 0.715392 0.376835 0.202460 0.037 Uiso 1 1 calc R . . . .
C32 C 0.5533(3) 0.3331(2) 0.24093(14) 0.0317(6) Uani 1 1 d . . . . .
H32 H 0.499715 0.269495 0.210460 0.038 Uiso 1 1 calc R . . . .
C33 C 0.5022(3) 0.3609(2) 0.28987(14) 0.0288(6) Uani 1 1 d . . . . .
H33 H 0.413197 0.316251 0.292373 0.035 Uiso 1 1 calc R . . . .
C34 C 0.5786(3) 0.4530(2) 0.33543(12) 0.0217(5) Uani 1 1 d . . . . .
C35 C 1.0750(3) 0.82324(18) 0.50439(12) 0.0183(5) Uani 1 1 d . . . . .
C36 C 1.2139(3) 0.84510(19) 0.50013(13) 0.0223(5) Uani 1 1 d . . . . .
C37 C 1.3238(3) 0.9191(2) 0.54929(14) 0.0278(6) Uani 1 1 d . . . . .
H37 H 1.418649 0.935414 0.547706 0.033 Uiso 1 1 calc R . . . .
C38 C 1.2991(3) 0.9699(2) 0.60065(14) 0.0301(6) Uani 1 1 d . . . . .
H38 H 1.376105 1.021496 0.633147 0.036 Uiso 1 1 calc R . . . .
C39 C 1.1628(3) 0.9454(2) 0.60447(13) 0.0264(6) Uani 1 1 d . . . . .
H39 H 1.146728 0.979906 0.640056 0.032 Uiso 1 1 calc R . . . .
C40 C 1.0473(3) 0.87052(19) 0.55687(12) 0.0202(5) Uani 1 1 d . . . . .
C41 C 0.7772(3) 0.7063(2) 0.36381(12) 0.0220(5) Uani 1 1 d . . . . .
H41 H 0.709220 0.711471 0.328805 0.026 Uiso 1 1 calc R . . . .
C42 C 0.8744(3) 0.7873(2) 0.40950(12) 0.0212(5) Uani 1 1 d . . . . .
H42 H 0.885473 0.858236 0.411823 0.025 Uiso 1 1 calc R . . . .
C43 C 0.9189(3) 0.4652(2) 0.43883(12) 0.0249(6) Uani 1 1 d . . . . .
H43 H 0.861689 0.439082 0.395842 0.030 Uiso 1 1 calc R . . . .
C44 C 0.9632(3) 0.4002(2) 0.47038(13) 0.0255(6) Uani 1 1 d . . . . .
H44 H 0.936634 0.330205 0.448742 0.031 Uiso 1 1 calc R . . . .
C45 C 0.9017(3) 0.5611(2) 0.27330(15) 0.0329(7) Uani 1 1 d . . . . .
H45 H 0.939723 0.625624 0.307674 0.039 Uiso 1 1 calc R . . . .
C46 C 0.8806(4) 0.5941(3) 0.20942(18) 0.0508(10) Uani 1 1 d . . . . .
H46A H 0.848265 0.532732 0.174800 0.076 Uiso 1 1 calc GR . . . .
H46B H 0.970652 0.644603 0.207925 0.076 Uiso 1 1 calc GR . . . .
H46C H 0.809367 0.626080 0.204631 0.076 Uiso 1 1 calc GR . . . .
C47 C 1.0107(4) 0.5095(4) 0.2822(3) 0.0681(13) Uani 1 1 d . . . . .
H47A H 1.025303 0.491984 0.324180 0.102 Uiso 1 1 calc GR . . . .
H47B H 1.100695 0.557720 0.279095 0.102 Uiso 1 1 calc GR . . . .
H47C H 0.976059 0.445826 0.249132 0.102 Uiso 1 1 calc GR . . . .
C48 C 0.5223(3) 0.4794(2) 0.39011(14) 0.0292(6) Uani 1 1 d . . . . .
H48 H 0.585535 0.551506 0.414648 0.035 Uiso 1 1 calc R . . . .
C49 C 0.3718(3) 0.4774(3) 0.36633(17) 0.0378(7) Uani 1 1 d . . . . .
H49A H 0.370255 0.525247 0.337404 0.057 Uiso 1 1 calc GR . . . .
H49B H 0.341523 0.499292 0.402632 0.057 Uiso 1 1 calc GR . . . .
H49C H 0.307092 0.406580 0.343720 0.057 Uiso 1 1 calc GR . . . .
C50 C 0.5286(4) 0.4045(3) 0.43463(16) 0.0449(8) Uani 1 1 d . . . . .
H50A H 0.471902 0.332692 0.410875 0.067 Uiso 1 1 calc GR . . . .
H50B H 0.490650 0.420923 0.469386 0.067 Uiso 1 1 calc GR . . . .
H50C H 0.627293 0.411734 0.452218 0.067 Uiso 1 1 calc GR . . . .
C51 C 0.8984(3) 0.8392(2) 0.56374(13) 0.0235(5) Uani 1 1 d . . . . .
H51 H 0.834104 0.778645 0.528119 0.028 Uiso 1 1 calc R . . . .
C52 C 0.8432(4) 0.9280(3) 0.55913(17) 0.0372(7) Uani 1 1 d . . . . .
H52A H 0.901301 0.986850 0.595118 0.056 Uiso 1 1 calc GR . . . .
H52B H 0.744392 0.903456 0.560108 0.056 Uiso 1 1 calc GR . . . .
H52C H 0.848697 0.950438 0.519214 0.056 Uiso 1 1 calc GR . . . .
C53 C 0.8932(4) 0.8050(3) 0.62632(16) 0.0373(7) Uani 1 1 d . . . . .
H53A H 0.926248 0.747057 0.628341 0.056 Uiso 1 1 calc GR . . . .
H53B H 0.795534 0.782325 0.628825 0.056 Uiso 1 1 calc GR . . . .
H53C H 0.954597 0.863572 0.661987 0.056 Uiso 1 1 calc GR . . . .
C54 C 1.2436(3) 0.7906(2) 0.44405(15) 0.0306(6) Uani 1 1 d . . . . .
H54 H 1.172211 0.717497 0.430259 0.037 Uiso 1 1 calc R . . . .
C55 C 1.2287(5) 0.8408(4) 0.38892(18) 0.0571(11) Uani 1 1 d . . . . .
H55A H 1.133748 0.843245 0.376556 0.086 Uiso 1 1 calc GR . . . .
H55B H 1.242386 0.800460 0.353155 0.086 Uiso 1 1 calc GR . . . .
H55C H 1.300190 0.911870 0.400586 0.086 Uiso 1 1 calc GR . . . .
C56 C 1.3939(5) 0.7850(4) 0.4622(2) 0.0536(10) Uani 1 1 d . . . . .
H56A H 1.466026 0.854527 0.467946 0.080 Uiso 1 1 calc GR . . . .
H56B H 1.400690 0.736657 0.428146 0.080 Uiso 1 1 calc GR . . . .
H56C H 1.409470 0.760462 0.501889 0.080 Uiso 1 1 calc GR . . . .
F1 F 0.2433(3) 0.7636(2) 0.22713(15) 0.0641(7) Uani 1 1 d . . . . .
F2 F 0.5528(3) 0.6862(3) 0.23046(10) 0.0708(8) Uani 1 1 d . . . . .
F3 F 0.3959(3) 0.74989(18) 0.14803(10) 0.0497(5) Uani 1 1 d . . . . .
F4 F 0.3981(4) 0.6966(3) 0.30891(13) 0.0843(10) Uani 1 1 d . . . . .
F5 F 0.2720(3) 0.58639(18) 0.19091(16) 0.0760(9) Uani 1 1 d . . . . .
F6 F 0.5169(3) 0.8612(2) 0.26348(13) 0.0670(7) Uani 1 1 d . . . . .
N1 N 0.1011(2) 0.27230(15) 0.10946(9) 0.0156(4) Uani 1 1 d . . . . .
N2 N 0.0665(2) 0.15355(15) 0.17285(9) 0.0139(4) Uani 1 1 d . . . . .
N3 N 0.0324(2) 0.08040(15) 0.05383(9) 0.0151(4) Uani 1 1 d . . . . .
N4 N 0.7912(2) 0.61339(16) 0.37567(10) 0.0182(4) Uani 1 1 d . . . . .
N5 N 0.9571(2) 0.75070(16) 0.45319(10) 0.0178(4) Uani 1 1 d . . . . .
N6 N 0.9533(2) 0.56844(16) 0.46644(10) 0.0189(4) Uani 1 1 d . . . . .
Sb1 Sb 0.39596(2) 0.72258(2) 0.22835(2) 0.02410(10) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0148 0.0070 '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 0.0073 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0599 0.0411 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0253 0.0136 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb 0.0887 4.4825 '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
N1 B1 N3 125.6(2) . . ?
N2 B1 N1 106.8(2) . . ?
N2 B1 N3 127.6(2) . . ?
N4 B2 N6 127.1(2) . . ?
N5 B2 N4 106.8(2) . . ?
N5 B2 N6 126.1(2) . . ?
C2 C1 N1 118.1(2) . . ?
C6 C1 C2 122.3(2) . . ?
C6 C1 N1 119.6(2) . . ?
C1 C2 C17 122.1(2) . . ?
C3 C2 C1 117.8(2) . . ?
C3 C2 C17 120.1(2) . . ?
C4 C3 C2 120.7(3) . . ?
C5 C4 C3 120.2(3) . . ?
C4 C5 C6 121.5(3) . . ?
C1 C6 C20 121.2(2) . . ?
C5 C6 C1 117.3(2) . . ?
C5 C6 C20 121.4(2) . . ?
C8 C7 N2 118.1(2) . . ?
C12 C7 C8 122.3(2) . . ?
C12 C7 N2 119.7(2) . . ?
C7 C8 C23 122.2(2) . . ?
C9 C8 C7 117.7(2) . . ?
C9 C8 C23 120.0(2) . . ?
C10 C9 C8 120.8(2) . . ?
C11 C10 C9 120.6(2) . . ?
C10 C11 C12 120.8(2) . . ?
C7 C12 C26 121.5(2) . . ?
C11 C12 C7 117.7(2) . . ?
C11 C12 C26 120.7(2) . . ?
C14 C13 N1 109.3(2) . . ?
C13 C14 N2 110.0(2) . . ?
C16 C15 N3 122.8(2) . . ?
C15 C16 N3 122.6(2) . 2 ?
C2 C17 C18 110.9(3) . . ?
C2 C17 C18A 115.4(6) . . ?
C2 C17 C19 110.6(3) . . ?
C2 C17 C19A 109.8(5) . . ?
C18 C17 C19A 132.4(6) . . ?
C18A C17 C18 28.6(8) . . ?
C18A C17 C19A 109.2(9) . . ?
C19 C17 C18 109.7(4) . . ?
C19 C17 C18A 82.3(9) . . ?
C19 C17 C19A 30.8(5) . . ?
C18A C18 C17 75.3(10) . . ?
C17 C18A C19 48.5(5) . . ?
C18 C18A C17 76.1(11) . . ?
C18 C18A C19 122.6(13) . . ?
C17 C19 C18A 49.2(5) . . ?
C19A C19 C17 76.6(8) . . ?
C19A C19 C18A 119.5(11) . . ?
C19 C19A C17 72.7(9) . . ?
C6 C20 C22 112.9(3) . . ?
C21 C20 C6 110.9(2) . . ?
C21 C20 C22 110.5(3) . . ?
C8 C23 C24 112.1(2) . . ?
C8 C23 C25 110.7(2) . . ?
C25 C23 C24 110.6(2) . . ?
C12 C26 C27 110.3(2) . . ?
C12 C26 C28 112.6(2) . . ?
C27 C26 C28 110.5(2) . . ?
C30 C29 N4 118.2(2) . . ?
C34 C29 C30 122.3(2) . . ?
C34 C29 N4 119.5(2) . . ?
C29 C30 C45 122.3(2) . . ?
C31 C30 C29 117.4(3) . . ?
C31 C30 C45 120.3(3) . . ?
C32 C31 C30 121.2(3) . . ?
C31 C32 C33 120.3(3) . . ?
C32 C33 C34 121.3(3) . . ?
C29 C34 C48 122.4(2) . . ?
C33 C34 C29 117.5(3) . . ?
C33 C34 C48 120.0(2) . . ?
C36 C35 N5 119.3(2) . . ?
C40 C35 C36 122.2(2) . . ?
C40 C35 N5 118.5(2) . . ?
C35 C36 C54 121.9(2) . . ?
C37 C36 C35 117.2(3) . . ?
C37 C36 C54 120.8(3) . . ?
C38 C37 C36 121.8(3) . . ?
C39 C38 C37 119.9(3) . . ?
C38 C39 C40 121.2(3) . . ?
C35 C40 C51 121.7(2) . . ?
C39 C40 C35 117.7(3) . . ?
C39 C40 C51 120.6(2) . . ?
C42 C41 N4 109.7(2) . . ?
C41 C42 N5 109.5(2) . . ?
C44 C43 N6 122.6(2) . . ?
C43 C44 N6 122.6(2) . 2_766 ?
C30 C45 C46 111.1(3) . . ?
C30 C45 C47 111.5(3) . . ?
C47 C45 C46 111.1(3) . . ?
C34 C48 C49 111.8(2) . . ?
C34 C48 C50 109.7(3) . . ?
C50 C48 C49 111.0(3) . . ?
C40 C51 C52 111.5(2) . . ?
C40 C51 C53 111.0(2) . . ?
C53 C51 C52 110.0(3) . . ?
C36 C54 C56 112.3(3) . . ?
C55 C54 C36 112.4(3) . . ?
C55 C54 C56 108.9(3) . . ?
B1 N1 C1 129.4(2) . . ?
C13 N1 B1 107.2(2) . . ?
C13 N1 C1 121.40(19) . . ?
B1 N2 C7 132.2(2) . . ?
C14 N2 B1 106.65(19) . . ?
C14 N2 C7 120.47(19) . . ?
C15 N3 B1 122.5(2) . . ?
C15 N3 C16 114.7(2) . 2 ?
C16 N3 B1 122.8(2) 2 . ?
B2 N4 C29 132.7(2) . . ?
C41 N4 B2 106.9(2) . . ?
C41 N4 C29 120.1(2) . . ?
B2 N5 C35 132.7(2) . . ?
C42 N5 B2 107.1(2) . . ?
C42 N5 C35 120.1(2) . . ?
C43 N6 B2 123.4(2) . . ?
C43 N6 C44 114.8(2) . 2_766 ?
C44 N6 B2 121.8(2) 2_766 . ?
F1 Sb1 F2 178.09(12) . . ?
F1 Sb1 F3 91.01(12) . . ?
F1 Sb1 F6 88.32(12) . . ?
F2 Sb1 F6 89.78(14) . . ?
F3 Sb1 F2 88.74(11) . . ?
F3 Sb1 F6 88.44(12) . . ?
F4 Sb1 F1 89.27(14) . . ?
F4 Sb1 F2 90.95(13) . . ?
F4 Sb1 F3 179.32(14) . . ?
F4 Sb1 F6 90.96(15) . . ?
F5 Sb1 F1 90.35(13) . . ?
F5 Sb1 F2 91.54(14) . . ?
F5 Sb1 F3 89.84(13) . . ?
F5 Sb1 F4 90.77(16) . . ?
F5 Sb1 F6 177.81(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
B1 N1 1.429(3) . ?
B1 N2 1.422(3) . ?
B1 N3 1.479(3) . ?
B2 N4 1.425(3) . ?
B2 N5 1.421(3) . ?
B2 N6 1.474(3) . ?
C1 C2 1.410(3) . ?
C1 C6 1.395(4) . ?
C1 N1 1.439(3) . ?
C2 C3 1.389(4) . ?
C2 C17 1.514(4) . ?
C3 C4 1.383(4) . ?
C4 C5 1.383(5) . ?
C5 C6 1.391(4) . ?
C6 C20 1.524(4) . ?
C7 C8 1.405(3) . ?
C7 C12 1.400(3) . ?
C7 N2 1.443(3) . ?
C8 C9 1.392(4) . ?
C8 C23 1.521(4) . ?
C9 C10 1.388(4) . ?
C10 C11 1.378(4) . ?
C11 C12 1.399(4) . ?
C12 C26 1.517(4) . ?
C13 C14 1.346(4) . ?
C13 N1 1.400(3) . ?
C14 N2 1.407(3) . ?
C15 C16 1.348(4) . ?
C15 N3 1.384(3) . ?
C16 N3 1.391(3) 2 ?
C17 C18 1.542(5) . ?
C17 C18A 1.536(11) . ?
C17 C19 1.521(6) . ?
C17 C19A 1.550(11) . ?
C18 C18A 0.76(2) . ?
C18A C19 2.012(19) . ?
C19 C19A 0.815(14) . ?
C20 C21 1.522(4) . ?
C20 C22 1.530(4) . ?
C23 C24 1.530(4) . ?
C23 C25 1.528(4) . ?
C26 C27 1.531(4) . ?
C26 C28 1.535(4) . ?
C29 C30 1.404(4) . ?
C29 C34 1.400(4) . ?
C29 N4 1.439(3) . ?
C30 C31 1.396(4) . ?
C30 C45 1.512(4) . ?
C31 C32 1.373(4) . ?
C32 C33 1.383(4) . ?
C33 C34 1.389(4) . ?
C34 C48 1.520(4) . ?
C35 C36 1.408(4) . ?
C35 C40 1.402(4) . ?
C35 N5 1.438(3) . ?
C36 C37 1.387(4) . ?
C36 C54 1.523(4) . ?
C37 C38 1.387(4) . ?
C38 C39 1.375(4) . ?
C39 C40 1.400(4) . ?
C40 C51 1.519(4) . ?
C41 C42 1.345(4) . ?
C41 N4 1.400(3) . ?
C42 N5 1.403(3) . ?
C43 C44 1.343(4) . ?
C43 N6 1.383(3) . ?
C44 N6 1.393(3) 2_766 ?
C45 C46 1.530(5) . ?
C45 C47 1.526(5) . ?
C48 C49 1.529(4) . ?
C48 C50 1.527(5) . ?
C51 C52 1.534(4) . ?
C51 C53 1.526(4) . ?
C54 C55 1.482(5) . ?
C54 C56 1.559(5) . ?
F1 Sb1 1.861(2) . ?
F2 Sb1 1.863(2) . ?
F3 Sb1 1.863(2) . ?
F4 Sb1 1.859(2) . ?
F5 Sb1 1.857(2) . ?
F6 Sb1 1.867(2) . ?
