#------------------------------------------------------------------------------
#$Date: 2021-09-06 12:08:56 +0300 (Mon, 06 Sep 2021) $
#$Revision: 268527 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/86/7128649.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_7128649
loop_
_publ_author_name
'Liao, Guanming'
'Zhang, Jia'
'Zheng, Xiaoyan'
'Jia, Xiaodi'
'Xu, Jialiang'
'Zhao, Fenggui'
'Wang, Nan'
'Liu, Kanglei'
'Chen, Pangkuan'
'Yin, Xiaodong'
_publ_section_title
;
 Crystallization-induced emission enhancement of highly electron-deficient
 dicyanomethylene-bridged triarylboranes.
;
_journal_issue                   64
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              7926
_journal_page_last               7929
_journal_paper_doi               10.1039/d1cc03311e
_journal_volume                  57
_journal_year                    2021
_chemical_formula_moiety         'C29 H12 B F9 N2'
_chemical_formula_sum            'C29 H12 B F9 N2'
_chemical_formula_weight         570.22
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2020-11-03
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-05-06 deposited with the CCDC.	2021-07-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.4470(10)
_cell_angle_gamma                90
_cell_formula_units_Z            24
_cell_length_a                   34.0175(5)
_cell_length_b                   10.25990(10)
_cell_length_c                   43.7874(6)
_cell_measurement_reflns_used    16734
_cell_measurement_temperature    170.00(13)
_cell_measurement_theta_max      74.1260
_cell_measurement_theta_min      2.6480
_cell_volume                     14923.3(3)
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_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      170.00(13)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.950
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -22.00   9.00   0.50    1.50    --  -47.20  19.00 -60.00   62
  2  ω    -22.00  27.00   0.50    1.50    --  -47.20  19.00-120.00   98
  3  ω    -54.00 -29.00   0.50    5.00    --  -99.00 135.00 -88.00   50
  4  ω   -111.00 -71.00   0.50    5.00    --  -99.00 125.00-150.00   80
  5  ω   -111.00 -86.00   0.50    5.00    --  -99.00 125.00-180.00   50
  6  ω   -119.00 -59.00   0.50    5.00    --  -99.00 135.00 -88.00  120
  7  ω    -84.00 -59.00   0.50    1.50    --  -47.20 135.00  91.00   50
  8  ω    -68.00 -43.00   0.50    5.00    --  -99.00  61.00 120.00   50
  9  ω   -119.00 -91.00   0.50    5.00    --  -99.00 135.00  91.00   56
 10  ω   -165.00 -89.00   0.50    5.00    --  -99.00 -15.00   0.00  152
 11  ω   -119.00 -74.00   0.50    1.50    --  -47.20-125.00-120.00   90
 12  ω   -118.00 -93.00   0.50    1.50    --  -47.20-135.00-154.00   50
 13  ω     32.00 104.00   0.50    1.50    --   47.20  57.00 120.00  144
 14  ω     97.00 122.00   0.50    5.00    --  103.25 135.00  91.00   50
 15  ω     97.00 122.00   0.50    5.00    --  103.25 135.00 -88.00   50
 16  ω     92.00 169.00   0.50    5.00    --  103.25  30.00-150.00  154
 17  ω     49.00  81.00   0.50    5.00    --  103.25 -77.00   0.00   64
 18  ω     35.00  94.00   0.50    1.50    --   47.20-135.00  25.00  118
 19  ω     36.00  73.00   0.50    5.00    --  103.25 -61.00  60.00   74
 20  ω     38.00  75.00   0.50    5.00    --  103.25 -61.00-120.00   74
 21  ω     32.00  65.00   0.50    5.00    --  103.25 -61.00-150.00   66
 22  ω     32.00 105.00   0.50    5.00    --  103.25 -94.00-150.00  146
 23  ω     39.00  64.00   0.50    1.50    --   47.20-135.00-154.00   50
 24  ω     32.00 104.00   0.50    5.00    --  103.25-135.00-154.00  144
 25  ω   -104.00 -77.00   0.50    1.50    --  -47.20-135.00  25.00   54
 26  ω   -142.00-117.00   0.50    5.00    --  -99.00-135.00  25.00   50
 27  ω   -168.00 -86.00   0.50    5.00    --  -99.00 -45.00 -30.00  164
 28  ω   -165.00-122.00   0.50    5.00    --  -99.00 -30.00 -90.00   86
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0364684000
_diffrn_orient_matrix_UB_12      -0.0788893000
_diffrn_orient_matrix_UB_13      -0.0175232000
_diffrn_orient_matrix_UB_21      0.0227098000
_diffrn_orient_matrix_UB_22      -0.1277497000
_diffrn_orient_matrix_UB_23      0.0105339000
_diffrn_orient_matrix_UB_31      -0.0174448000
_diffrn_orient_matrix_UB_32      -0.0013136000
_diffrn_orient_matrix_UB_33      0.0296782000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0468
_diffrn_reflns_av_unetI/netI     0.0386
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.950
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       54
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            59715
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.950
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.514
_diffrn_reflns_theta_min         2.660
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet R (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.204
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.61146
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.523
_exptl_crystal_description       prism
_exptl_crystal_F_000             6864
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.693
_refine_diff_density_min         -0.565
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1136
_refine_ls_number_reflns         14702
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0901
_refine_ls_R_factor_gt           0.0613
_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)+(0.0887P)²+21.3644P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1611
_refine_ls_wR_factor_ref         0.1808
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10296
_reflns_number_total             14702
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1cc03311e2.cif
_cod_data_source_block           tx3761
_cod_depositor_comments
'Adding full bibliography for 7128644--7128650.cif.'
_cod_database_code               7128649
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         CHNB
_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 99.32
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Others
 Sof(F8C)=Sof(F9C)=Sof(F7C)=1-FVAR(1)
 Sof(F7B)=Sof(F8B)=Sof(F9B)=FVAR(1)
3.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C9(H9), C11(H11), C12(H12), C13(H13),
 C14(H14), C16(H16), C23(H23), C25(H25), C2A(H2A), C3A(H3A), C4A(H4A), C5A(H5A),
  C9A(H9A), C11A(H11A), C12A(H12A), C13A(H13A), C14A(H14A), C16A(H16A),
 C23A(H23A), C25A(H25A), C2B(H2B), C3B(H3B), C4B(H4B), C5B(H5B), C9B(H9B),
 C11B(H11B), C12B(H12B), C13B(H13B), C14B(H14B), C16B(H16B), C23B(H23B),
 C25B(H25B)
;
_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 1.750
_oxdiff_exptl_absorpt_empirical_full_min 0.628
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, 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
F1 F 0.34890(6) 0.91480(18) 0.25371(6) 0.0719(6) Uani 1 1 d . . . . .
F2 F 0.33768(7) 0.7677(2) 0.28515(4) 0.0732(6) Uani 1 1 d . . . . .
F3 F 0.29152(5) 0.81989(19) 0.24599(5) 0.0630(5) Uani 1 1 d . . . . .
F4 F 0.28102(9) 0.3611(3) 0.21313(6) 0.1049(10) Uani 1 1 d . . . . .
F5 F 0.32453(9) 0.2784(2) 0.19330(8) 0.1112(10) Uani 1 1 d . . . . .
F6 F 0.28505(10) 0.4132(3) 0.16745(6) 0.1253(13) Uani 1 1 d . . . . .
F7 F 0.45781(8) 0.4893(2) 0.21612(9) 0.1144(11) Uani 1 1 d . . . . .
F8 F 0.43741(7) 0.6103(3) 0.17718(5) 0.1045(10) Uani 1 1 d . . . . .
F9 F 0.46297(5) 0.69449(17) 0.22088(4) 0.0546(5) Uani 1 1 d . . . . .
N1 N 0.46022(10) 1.1762(3) 0.35502(7) 0.0616(7) Uani 1 1 d . . . . .
N2 N 0.41677(12) 1.3823(3) 0.27405(7) 0.0746(9) Uani 1 1 d . . . . .
C1 C 0.42071(8) 0.9471(2) 0.22693(6) 0.0365(6) Uani 1 1 d . . . . .
C2 C 0.40816(9) 0.9557(3) 0.19435(7) 0.0423(6) Uani 1 1 d . . . . .
H2 H 0.394311 0.886172 0.183375 0.051 Uiso 1 1 calc R . . . .
C3 C 0.41584(10) 1.0651(3) 0.17808(7) 0.0471(7) Uani 1 1 d . . . . .
H3 H 0.407122 1.068813 0.156457 0.057 Uiso 1 1 calc R . . . .
C4 C 0.43658(9) 1.1691(3) 0.19418(7) 0.0437(7) Uani 1 1 d . . . . .
H4 H 0.442436 1.241904 0.183301 0.052 Uiso 1 1 calc R . . . .
C5 C 0.44859(9) 1.1649(3) 0.22637(7) 0.0396(6) Uani 1 1 d . . . . .
H5 H 0.462277 1.235491 0.237032 0.047 Uiso 1 1 calc R . . . .
C6 C 0.44044(8) 1.0563(2) 0.24309(6) 0.0356(6) Uani 1 1 d . . . . .
C7 C 0.45144(8) 1.0533(2) 0.27772(6) 0.0362(6) Uani 1 1 d . . . . .
C8 C 0.46173(8) 0.9266(2) 0.29350(6) 0.0347(6) Uani 1 1 d . . . . .
C9 C 0.48932(8) 0.9152(3) 0.32119(6) 0.0381(6) Uani 1 1 d . . . . .
H9 H 0.504517 0.987521 0.329297 0.046 Uiso 1 1 calc R . . . .
C10 C 0.49524(8) 0.7961(3) 0.33773(6) 0.0389(6) Uani 1 1 d . . . . .
C11 C 0.52279(10) 0.7838(3) 0.36646(7) 0.0510(7) Uani 1 1 d . . . . .
H11 H 0.539086 0.853955 0.374469 0.061 Uiso 1 1 calc R . . . .
C12 C 0.52581(11) 0.6695(4) 0.38269(8) 0.0607(9) Uani 1 1 d . . . . .
H12 H 0.543746 0.663107 0.401935 0.073 Uiso 1 1 calc R . . . .
C13 C 0.50216(11) 0.5613(4) 0.37072(8) 0.0593(9) Uani 1 1 d . . . . .
H13 H 0.504532 0.483921 0.382020 0.071 Uiso 1 1 calc R . . . .
C14 C 0.47573(10) 0.5697(3) 0.34256(7) 0.0502(7) Uani 1 1 d . . . . .
H14 H 0.460444 0.497285 0.334627 0.060 Uiso 1 1 calc R . . . .
C15 C 0.47133(9) 0.6866(3) 0.32536(6) 0.0397(6) Uani 1 1 d . . . . .
C16 C 0.44439(9) 0.6991(2) 0.29611(6) 0.0380(6) Uani 1 1 d . . . . .
H16 H 0.429264 0.627006 0.287769 0.046 Uiso 1 1 calc R . . . .
C17 C 0.43958(8) 0.8142(2) 0.27940(6) 0.0351(6) Uani 1 1 d . . . . .
C18 C 0.44798(9) 1.1625(3) 0.29478(7) 0.0414(6) Uani 1 1 d . . . . .
C19 C 0.45551(10) 1.1652(3) 0.32834(7) 0.0464(7) Uani 1 1 d . . . . .
C20 C 0.43124(11) 1.2840(3) 0.28171(7) 0.0522(8) Uani 1 1 d . . . . .
C21 C 0.38588(8) 0.7058(2) 0.23118(6) 0.0347(6) Uani 1 1 d . . . . .
C22 C 0.39805(9) 0.6031(2) 0.21438(6) 0.0361(6) Uani 1 1 d . . . . .
C23 C 0.37268(9) 0.5003(2) 0.20269(6) 0.0410(6) Uani 1 1 d . . . . .
H23 H 0.381703 0.433765 0.191510 0.049 Uiso 1 1 calc R . . . .
C24 C 0.33395(9) 0.4973(3) 0.20774(6) 0.0416(6) Uani 1 1 d . . . . .
C25 C 0.32073(9) 0.5966(3) 0.22433(6) 0.0413(6) Uani 1 1 d . . . . .
H25 H 0.294685 0.595158 0.227755 0.050 Uiso 1 1 calc R . . . .
C26 C 0.34648(8) 0.6987(3) 0.23587(6) 0.0383(6) Uani 1 1 d . . . . .
C27 C 0.43913(10) 0.5986(3) 0.20776(7) 0.0475(7) Uani 1 1 d . . . . .
C28 C 0.30600(11) 0.3894(3) 0.19508(8) 0.0542(8) Uani 1 1 d . . . . .
C29 C 0.33114(9) 0.8001(3) 0.25493(7) 0.0476(7) Uani 1 1 d . . . . .
B1 B 0.41479(9) 0.8229(3) 0.24563(7) 0.0355(6) Uani 1 1 d . . . . .
F1A F 0.26834(7) 0.68668(17) 0.32644(4) 0.0687(6) Uani 1 1 d . . . . .
F2A F 0.22805(6) 0.5267(2) 0.31355(5) 0.0685(6) Uani 1 1 d . . . . .
F3A F 0.25912(6) 0.60377(18) 0.28066(4) 0.0565(5) Uani 1 1 d . . . . .
F4A F 0.29663(9) 0.0940(3) 0.29000(9) 0.1279(13) Uani 1 1 d . . . . .
F5A F 0.35981(8) 0.0842(2) 0.30507(6) 0.0951(9) Uani 1 1 d . . . . .
F6A F 0.33315(12) 0.1871(2) 0.26551(6) 0.1202(12) Uani 1 1 d . . . . .
F7A F 0.39020(9) 0.3040(2) 0.40416(5) 0.0946(9) Uani 1 1 d . . . . .
F8A F 0.42109(6) 0.4428(3) 0.38404(5) 0.0955(9) Uani 1 1 d . . . . .
F9A F 0.37789(6) 0.50487(18) 0.40860(4) 0.0633(5) Uani 1 1 d . . . . .
N1A N 0.20348(10) 0.9613(3) 0.41802(9) 0.0783(10) Uani 1 1 d . . . . .
N2A N 0.27946(9) 1.1802(3) 0.37245(8) 0.0620(8) Uani 1 1 d . . . . .
C1A C 0.34363(8) 0.7531(2) 0.37255(6) 0.0347(6) Uani 1 1 d . . . . .
C2A C 0.37843(9) 0.7629(3) 0.36065(7) 0.0442(7) Uani 1 1 d . . . . .
H2A H 0.385457 0.694078 0.349074 0.053 Uiso 1 1 calc R . . . .
C3A C 0.40268(10) 0.8720(3) 0.36562(8) 0.0496(7) Uani 1 1 d . . . . .
H3A H 0.425784 0.875935 0.357530 0.059 Uiso 1 1 calc R . . . .
C4A C 0.39258(9) 0.9752(3) 0.38263(7) 0.0433(6) Uani 1 1 d . . . . .
H4A H 0.409480 1.047283 0.386717 0.052 Uiso 1 1 calc R . . . .
C5A C 0.35745(9) 0.9718(2) 0.39359(6) 0.0389(6) Uani 1 1 d . . . . .
H5A H 0.350332 1.042906 0.404402 0.047 Uiso 1 1 calc R . . . .
C6A C 0.33262(8) 0.8625(2) 0.38856(6) 0.0343(6) Uani 1 1 d . . . . .
C7A C 0.29517(8) 0.8562(2) 0.40065(6) 0.0354(6) Uani 1 1 d . . . . .
C8A C 0.28455(8) 0.7287(2) 0.41256(6) 0.0344(6) Uani 1 1 d . . . . .
C9A C 0.26744(9) 0.7185(3) 0.43812(6) 0.0411(6) Uani 1 1 d . . . . .
H9A H 0.263233 0.793491 0.448906 0.049 Uiso 1 1 calc R . . . .
C10A C 0.25603(9) 0.5958(3) 0.44841(7) 0.0428(6) Uani 1 1 d . . . . .
C11A C 0.23832(11) 0.5838(4) 0.47468(7) 0.0577(8) Uani 1 1 d . . . . .
H11A H 0.234383 0.657492 0.486021 0.069 Uiso 1 1 calc R . . . .
C12A C 0.22699(11) 0.4642(4) 0.48341(8) 0.0633(9) Uani 1 1 d . . . . .
H12A H 0.215842 0.456896 0.500948 0.076 Uiso 1 1 calc R . . . .
C13A C 0.23192(11) 0.3526(4) 0.46635(8) 0.0597(9) Uani 1 1 d . . . . .
H13A H 0.223481 0.272158 0.472308 0.072 Uiso 1 1 calc R . . . .
C14A C 0.24898(10) 0.3611(3) 0.44112(7) 0.0490(7) Uani 1 1 d . . . . .
H14A H 0.252200 0.286165 0.429976 0.059 Uiso 1 1 calc R . . . .
C15A C 0.26194(9) 0.4826(3) 0.43153(6) 0.0406(6) Uani 1 1 d . . . . .
C16A C 0.28043(8) 0.4952(3) 0.40579(6) 0.0380(6) Uani 1 1 d . . . . .
H16A H 0.284492 0.420742 0.394767 0.046 Uiso 1 1 calc R . . . .
C17A C 0.29271(8) 0.6140(2) 0.39633(6) 0.0342(5) Uani 1 1 d . . . . .
C18A C 0.27044(9) 0.9611(3) 0.39919(7) 0.0413(6) Uani 1 1 d . . . . .
C19A C 0.23316(11) 0.9588(3) 0.40980(9) 0.0550(8) Uani 1 1 d . . . . .
C20A C 0.27662(9) 1.0822(3) 0.38437(8) 0.0481(7) Uani 1 1 d . . . . .
C21A C 0.32427(8) 0.5026(2) 0.35055(6) 0.0333(5) Uani 1 1 d . . . . .
C22A C 0.35411(8) 0.4068(2) 0.35926(6) 0.0347(6) Uani 1 1 d . . . . .
C23A C 0.35594(9) 0.2972(3) 0.34094(6) 0.0392(6) Uani 1 1 d . . . . .
H23A H 0.376000 0.235382 0.347444 0.047 Uiso 1 1 calc R . . . .
C24A C 0.32840(9) 0.2794(3) 0.31338(6) 0.0416(6) Uani 1 1 d . . . . .
C25A C 0.29900(9) 0.3727(3) 0.30372(6) 0.0421(6) Uani 1 1 d . . . . .
H25A H 0.280402 0.362068 0.284927 0.051 Uiso 1 1 calc R . . . .
C26A C 0.29719(8) 0.4817(2) 0.32196(6) 0.0360(6) Uani 1 1 d . . . . .
C27A C 0.38515(9) 0.4152(3) 0.38894(6) 0.0406(6) Uani 1 1 d . . . . .
C28A C 0.32906(11) 0.1594(3) 0.29424(8) 0.0540(8) Uani 1 1 d . . . . .
C29A C 0.26342(9) 0.5748(3) 0.31054(6) 0.0408(6) Uani 1 1 d . . . . .
B1A B 0.31921(10) 0.6247(3) 0.37188(7) 0.0357(6) Uani 1 1 d . . . . .
F1B F 0.46949(7) -0.0453(3) 0.55904(7) 0.1087(10) Uani 1 1 d . . . . .
F2B F 0.50616(13) 0.1142(3) 0.57557(6) 0.1421(15) Uani 1 1 d . . . . .
F3B F 0.52210(7) -0.0097(2) 0.54334(6) 0.0860(7) Uani 1 1 d . . . . .
F4B F 0.53295(8) 0.3955(3) 0.48289(7) 0.1068(10) Uani 1 1 d . . . . .
F5B F 0.48006(9) 0.4905(2) 0.45998(6) 0.0941(8) Uani 1 1 d . . . . .
F6B F 0.49624(10) 0.3179(2) 0.44058(6) 0.1088(10) Uani 1 1 d . . . . .
F7B F 0.35259(14) 0.3452(4) 0.4762(2) 0.083(3) Uani 0.570(16) 1 d . . P A 1
F8B F 0.35084(14) 0.1572(8) 0.45762(15) 0.094(4) Uani 0.570(16) 1 d . . P A 1
F9B F 0.34526(13) 0.1870(9) 0.50375(13) 0.090(4) Uani 0.570(16) 1 d . . P A 1
N1B N 0.39051(12) -0.3486(3) 0.63289(7) 0.0700(9) Uani 1 1 d . . . . .
N2B N 0.40510(10) -0.5491(2) 0.55335(6) 0.0587(7) Uani 1 1 d . . . . .
C1B C 0.39258(8) -0.1149(3) 0.50932(6) 0.0371(6) Uani 1 1 d . . . . .
C2B C 0.39813(9) -0.1271(3) 0.47870(6) 0.0418(6) Uani 1 1 d . . . . .
H2B H 0.410238 -0.059180 0.470094 0.050 Uiso 1 1 calc R . . . .
C3B C 0.38621(10) -0.2367(3) 0.46089(7) 0.0467(7) Uani 1 1 d . . . . .
H3B H 0.391311 -0.243634 0.440927 0.056 Uiso 1 1 calc R . . . .
C4B C 0.36667(10) -0.3362(3) 0.47284(6) 0.0462(7) Uani 1 1 d . . . . .
H4B H 0.357132 -0.407886 0.460460 0.055 Uiso 1 1 calc R . . . .
C5B C 0.36128(9) -0.3291(3) 0.50331(6) 0.0410(6) Uani 1 1 d . . . . .
H5B H 0.348084 -0.396212 0.511283 0.049 Uiso 1 1 calc R . . . .
C6B C 0.37542(8) -0.2227(2) 0.52190(6) 0.0357(6) Uani 1 1 d . . . . .
C7B C 0.37436(8) -0.2194(2) 0.55556(6) 0.0359(6) Uani 1 1 d . . . . .
C8B C 0.36751(8) -0.0932(2) 0.56957(6) 0.0357(6) Uani 1 1 d . . . . .
C9B C 0.34640(9) -0.0842(3) 0.59307(6) 0.0387(6) Uani 1 1 d . . . . .
H9B H 0.335408 -0.159107 0.599821 0.046 Uiso 1 1 calc R . . . .
C10B C 0.34121(8) 0.0367(3) 0.60707(6) 0.0388(6) Uani 1 1 d . . . . .
C11B C 0.31901(9) 0.0484(3) 0.63088(6) 0.0446(7) Uani 1 1 d . . . . .
H11B H 0.307548 -0.025104 0.637819 0.053 Uiso 1 1 calc R . . . .
C12B C 0.31442(10) 0.1674(3) 0.64365(7) 0.0510(8) Uani 1 1 d . . . . .
H12B H 0.299483 0.174171 0.659035 0.061 Uiso 1 1 calc R . . . .
C13B C 0.33173(10) 0.2783(3) 0.63400(7) 0.0527(8) Uani 1 1 d . . . . .
H13B H 0.328330 0.358388 0.643046 0.063 Uiso 1 1 calc R . . . .
C14B C 0.35374(10) 0.2711(3) 0.61130(7) 0.0479(7) Uani 1 1 d . . . . .
H14B H 0.365288 0.346135 0.605135 0.058 Uiso 1 1 calc R . . . .
C15B C 0.35901(9) 0.1503(3) 0.59720(6) 0.0405(6) Uani 1 1 d . . . . .
C16B C 0.37992(9) 0.1383(3) 0.57276(7) 0.0410(6) Uani 1 1 d . . . . .
H16B H 0.391458 0.212473 0.566159 0.049 Uiso 1 1 calc R . . . .
C17B C 0.38391(8) 0.0220(2) 0.55838(6) 0.0359(6) Uani 1 1 d . . . . .
C18B C 0.38346(9) -0.3297(3) 0.57320(6) 0.0413(6) Uani 1 1 d . . . . .
C19B C 0.38687(11) -0.3348(3) 0.60654(7) 0.0500(8) Uani 1 1 d . . . . .
C20B C 0.39484(10) -0.4507(3) 0.56119(6) 0.0452(7) Uani 1 1 d . . . . .
C21B C 0.42604(9) 0.1255(3) 0.51612(6) 0.0388(6) Uani 1 1 d . . . . .
C22B C 0.40799(9) 0.2160(3) 0.49296(6) 0.0402(6) Uani 1 1 d . . . . .
C23B C 0.43039(10) 0.2994(3) 0.47836(7) 0.0473(7) Uani 1 1 d . . . . .
H23B H 0.417380 0.357277 0.463162 0.057 Uiso 1 1 calc R . . . .
C24B C 0.47181(10) 0.2964(3) 0.48637(7) 0.0496(7) Uani 1 1 d . . . . .
C25B C 0.49079(10) 0.2161(3) 0.51034(7) 0.0498(7) Uani 1 1 d . . . . .
H25B H 0.518689 0.217680 0.516757 0.060 Uiso 1 1 calc R . . . .
C26B C 0.46824(9) 0.1326(3) 0.52493(7) 0.0420(6) Uani 1 1 d . . . . .
C27B C 0.36329(10) 0.2251(3) 0.48257(7) 0.0467(7) Uani 1 1 d . . . . .
C28B C 0.49583(13) 0.3754(4) 0.46773(9) 0.0647(10) Uani 1 1 d . . . . .
C29B C 0.49104(10) 0.0486(3) 0.55036(7) 0.0473(7) Uani 1 1 d . . . . .
B1B B 0.40171(10) 0.0118(3) 0.52885(7) 0.0374(7) Uani 1 1 d . . . . .
F8C F 0.34835(18) 0.2744(13) 0.45463(19) 0.104(6) Uani 0.430(16) 1 d . . P A 2
F9C F 0.34354(16) 0.1100(6) 0.4812(3) 0.088(5) Uani 0.430(16) 1 d . . P A 2
F7C F 0.3445(2) 0.2941(12) 0.5004(2) 0.105(6) Uani 0.430(16) 1 d . . P A 2
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'
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
C2 C1 C6 117.8(2) . . ?
C2 C1 B1 122.9(2) . . ?
C6 C1 B1 119.2(2) . . ?
C3 C2 C1 121.7(3) . . ?
C2 C3 C4 119.6(3) . . ?
C5 C4 C3 120.1(3) . . ?
C4 C5 C6 120.8(3) . . ?
C1 C6 C7 118.9(2) . . ?
C5 C6 C1 119.8(2) . . ?
C5 C6 C7 121.3(2) . . ?
C8 C7 C6 118.6(2) . . ?
C18 C7 C6 120.7(2) . . ?
C18 C7 C8 120.4(2) . . ?
C9 C8 C7 122.5(2) . . ?
C9 C8 C17 120.4(2) . . ?
C17 C8 C7 117.0(2) . . ?
C8 C9 C10 121.5(3) . . ?
C9 C10 C15 118.7(3) . . ?
C11 C10 C9 122.1(3) . . ?
C11 C10 C15 119.1(3) . . ?
C12 C11 C10 120.4(3) . . ?
C11 C12 C13 120.8(3) . . ?
C14 C13 C12 120.1(3) . . ?
C13 C14 C15 120.7(3) . . ?
C14 C15 C10 118.9(3) . . ?
C14 C15 C16 122.5(3) . . ?
C16 C15 C10 118.7(2) . . ?
C17 C16 C15 122.6(3) . . ?
C8 C17 B1 119.5(2) . . ?
C16 C17 C8 117.8(2) . . ?
C16 C17 B1 122.5(2) . . ?
C7 C18 C19 123.9(3) . . ?
C7 C18 C20 124.6(3) . . ?
C19 C18 C20 111.0(2) . . ?
N1 C19 C18 175.0(3) . . ?
N2 C20 C18 173.2(4) . . ?
C22 C21 C26 116.1(2) . . ?
C22 C21 B1 123.3(2) . . ?
C26 C21 B1 120.6(2) . . ?
C21 C22 C27 121.6(2) . . ?
C23 C22 C21 122.3(3) . . ?
C23 C22 C27 116.1(2) . . ?
C24 C23 C22 119.7(3) . . ?
C23 C24 C28 120.8(3) . . ?
C25 C24 C23 119.8(2) . . ?
C25 C24 C28 119.4(3) . . ?
C24 C25 C26 119.8(3) . . ?
C21 C26 C29 120.4(2) . . ?
C25 C26 C21 122.3(2) . . ?
C25 C26 C29 117.3(3) . . ?
F7 C27 F8 105.9(3) . . ?
F7 C27 F9 107.6(3) . . ?
F7 C27 C22 113.2(2) . . ?
F8 C27 C22 110.7(3) . . ?
F9 C27 F8 105.0(2) . . ?
F9 C27 C22 113.9(2) . . ?
F4 C28 F5 103.0(3) . . ?
F4 C28 C24 112.7(3) . . ?
F5 C28 C24 113.1(3) . . ?
F6 C28 F4 108.0(3) . . ?
F6 C28 F5 106.5(3) . . ?
F6 C28 C24 112.9(3) . . ?
F1 C29 F2 106.3(3) . . ?
F1 C29 F3 107.0(3) . . ?
F1 C29 C26 112.1(2) . . ?
F2 C29 C26 112.1(3) . . ?
F3 C29 F2 105.7(2) . . ?
F3 C29 C26 113.2(2) . . ?
C1 B1 C21 123.3(2) . . ?
C17 B1 C1 116.6(2) . . ?
C17 B1 C21 120.0(2) . . ?
C2A C1A C6A 117.6(2) . . ?
C2A C1A B1A 123.2(2) . . ?
C6A C1A B1A 118.9(2) . . ?
C3A C2A C1A 121.7(3) . . ?
C2A C3A C4A 119.9(3) . . ?
C3A C4A C5A 120.2(3) . . ?
C4A C5A C6A 120.4(2) . . ?
C1A C6A C7A 118.8(2) . . ?
C5A C6A C1A 120.0(2) . . ?
C5A C6A C7A 121.2(2) . . ?
C8A C7A C6A 117.3(2) . . ?
C18A C7A C6A 121.3(2) . . ?
C18A C7A C8A 121.4(2) . . ?
C9A C8A C7A 122.2(2) . . ?
C9A C8A C17A 120.2(2) . . ?
C17A C8A C7A 117.6(2) . . ?
C8A C9A C10A 121.3(3) . . ?
C11A C10A C9A 122.0(3) . . ?
C11A C10A C15A 119.1(3) . . ?
C15A C10A C9A 118.9(2) . . ?
C12A C11A C10A 120.1(3) . . ?
C11A C12A C13A 120.9(3) . . ?
C14A C13A C12A 120.3(3) . . ?
C13A C14A C15A 120.9(3) . . ?
C10A C15A C14A 118.7(3) . . ?
C16A C15A C10A 118.7(2) . . ?
C16A C15A C14A 122.6(3) . . ?
C17A C16A C15A 122.5(2) . . ?
C8A C17A B1A 119.3(2) . . ?
C16A C17A C8A 118.2(2) . . ?
C16A C17A B1A 122.0(2) . . ?
C7A C18A C19A 123.3(3) . . ?
C7A C18A C20A 123.8(3) . . ?
C20A C18A C19A 112.6(2) . . ?
N1A C19A C18A 177.7(4) . . ?
N2A C20A C18A 176.4(3) . . ?
C22A C21A B1A 123.6(2) . . ?
C26A C21A C22A 115.6(2) . . ?
C26A C21A B1A 120.7(2) . . ?
C21A C22A C27A 122.1(2) . . ?
C23A C22A C21A 121.9(2) . . ?
C23A C22A C27A 116.0(2) . . ?
C24A C23A C22A 120.5(3) . . ?
C23A C24A C25A 119.3(2) . . ?
C23A C24A C28A 120.9(3) . . ?
C25A C24A C28A 119.8(3) . . ?
C24A C25A C26A 120.1(3) . . ?
C21A C26A C29A 120.7(2) . . ?
C25A C26A C21A 122.5(2) . . ?
C25A C26A C29A 116.7(2) . . ?
F7A C27A F8A 104.2(3) . . ?
F7A C27A F9A 107.3(2) . . ?
F7A C27A C22A 112.5(2) . . ?
F8A C27A F9A 105.5(3) . . ?
F8A C27A C22A 112.3(2) . . ?
F9A C27A C22A 114.4(2) . . ?
F4A C28A F5A 110.1(3) . . ?
F4A C28A F6A 103.9(3) . . ?
F4A C28A C24A 113.6(3) . . ?
F5A C28A F6A 103.4(3) . . ?
F5A C28A C24A 113.1(3) . . ?
F6A C28A C24A 111.9(3) . . ?
F1A C29A C26A 112.0(2) . . ?
F2A C29A F1A 106.3(2) . . ?
F2A C29A C26A 112.0(2) . . ?
F3A C29A F1A 107.4(2) . . ?
F3A C29A F2A 105.8(2) . . ?
F3A C29A C26A 112.9(2) . . ?
C1A B1A C21A 123.5(2) . . ?
C17A B1A C1A 115.9(2) . . ?
C17A B1A C21A 120.2(2) . . ?
C2B C1B C6B 117.1(2) . . ?
C2B C1B B1B 123.5(2) . . ?
C6B C1B B1B 119.4(2) . . ?
C3B C2B C1B 122.1(3) . . ?
C2B C3B C4B 119.7(3) . . ?
C3B C4B C5B 120.0(3) . . ?
C6B C5B C4B 120.4(3) . . ?
C1B C6B C7B 118.0(2) . . ?
C5B C6B C1B 120.4(2) . . ?
C5B C6B C7B 121.5(2) . . ?
C8B C7B C6B 118.3(2) . . ?
C18B C7B C6B 119.4(2) . . ?
C18B C7B C8B 121.9(2) . . ?
C9B C8B C7B 121.6(2) . . ?
C9B C8B C17B 120.2(2) . . ?
C17B C8B C7B 118.2(2) . . ?
C8B C9B C10B 121.1(2) . . ?
C9B C10B C11B 122.0(3) . . ?
C9B C10B C15B 119.1(2) . . ?
C11B C10B C15B 118.9(3) . . ?
C12B C11B C10B 120.2(3) . . ?
C11B C12B C13B 121.0(3) . . ?
C14B C13B C12B 120.7(3) . . ?
C13B C14B C15B 120.3(3) . . ?
C14B C15B C10B 118.9(3) . . ?
C16B C15B C10B 118.4(2) . . ?
C16B C15B C14B 122.6(3) . . ?
C17B C16B C15B 122.7(2) . . ?
C8B C17B B1B 118.7(2) . . ?
C16B C17B C8B 118.4(2) . . ?
C16B C17B B1B 122.6(2) . . ?
C7B C18B C19B 124.2(3) . . ?
C7B C18B C20B 123.8(2) . . ?
C20B C18B C19B 111.8(2) . . ?
N1B C19B C18B 174.7(3) . . ?
N2B C20B C18B 176.0(3) . . ?
C22B C21B B1B 123.5(3) . . ?
C26B C21B C22B 115.0(2) . . ?
C26B C21B B1B 121.1(2) . . ?
C21B C22B C27B 121.1(2) . . ?
C23B C22B C21B 122.5(3) . . ?
C23B C22B C27B 116.4(3) . . ?
C24B C23B C22B 120.1(3) . . ?
C23B C24B C25B 119.4(3) . . ?
C23B C24B C28B 119.6(3) . . ?
C25B C24B C28B 120.8(3) . . ?
C24B C25B C26B 120.1(3) . . ?
C21B C26B C29B 120.8(2) . . ?
C25B C26B C21B 122.4(3) . . ?
C25B C26B C29B 116.7(3) . . ?
F7B C27B C22B 110.2(3) . . ?
F8B C27B F7B 107.8(5) . . ?
F8B C27B C22B 110.6(3) . . ?
F9B C27B F7B 106.8(5) . . ?
F9B C27B F8B 109.2(5) . . ?
F9B C27B C22B 112.1(3) . . ?
F8C C27B C22B 118.0(3) . . ?
F8C C27B F9C 101.9(6) . . ?
F9C C27B C22B 115.0(3) . . ?
F7C C27B C22B 116.5(4) . . ?
F7C C27B F8C 101.8(7) . . ?
F7C C27B F9C 101.2(6) . . ?
F4B C28B F5B 106.6(3) . . ?
F4B C28B F6B 109.2(3) . . ?
F4B C28B C24B 112.7(3) . . ?
F5B C28B F6B 104.5(3) . . ?
F5B C28B C24B 112.6(3) . . ?
F6B C28B C24B 110.9(3) . . ?
F1B C29B C26B 114.0(3) . . ?
F2B C29B F1B 106.1(3) . . ?
F2B C29B F3B 104.2(3) . . ?
F2B C29B C26B 112.4(3) . . ?
F3B C29B F1B 105.2(3) . . ?
F3B C29B C26B 114.0(2) . . ?
C1B B1B C21B 118.5(2) . . ?
C17B B1B C1B 116.8(2) . . ?
C17B B1B C21B 124.6(2) . . ?
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
F1 C29 1.329(3) . ?
F2 C29 1.336(4) . ?
F3 C29 1.336(4) . ?
F4 C28 1.312(4) . ?
F5 C28 1.312(4) . ?
F6 C28 1.288(4) . ?
F7 C27 1.302(4) . ?
F8 C27 1.333(4) . ?
F9 C27 1.325(3) . ?
N1 C19 1.150(4) . ?
N2 C20 1.141(4) . ?
C1 C2 1.401(4) . ?
C1 C6 1.414(4) . ?
C1 B1 1.551(4) . ?
C2 C3 1.384(4) . ?
C3 C4 1.385(4) . ?
C4 C5 1.381(4) . ?
C5 C6 1.394(4) . ?
C6 C7 1.482(4) . ?
C7 C8 1.478(4) . ?
C7 C18 1.366(4) . ?
C8 C9 1.369(4) . ?
C8 C17 1.441(4) . ?
C9 C10 1.412(4) . ?
C10 C11 1.403(4) . ?
C10 C15 1.424(4) . ?
C11 C12 1.364(5) . ?
C12 C13 1.404(5) . ?
C13 C14 1.363(5) . ?
C14 C15 1.407(4) . ?
C15 C16 1.411(4) . ?
C16 C17 1.380(4) . ?
C17 B1 1.539(4) . ?
C18 C19 1.436(4) . ?
C18 C20 1.437(4) . ?
C21 C22 1.397(4) . ?
C21 C26 1.401(4) . ?
C21 B1 1.595(4) . ?
C22 C23 1.389(4) . ?
C22 C27 1.488(4) . ?
C23 C24 1.382(4) . ?
C24 C25 1.382(4) . ?
C24 C28 1.486(4) . ?
C25 C26 1.389(4) . ?
C26 C29 1.496(4) . ?
F1A C29A 1.334(3) . ?
F2A C29A 1.333(4) . ?
F3A C29A 1.319(3) . ?
F4A C28A 1.270(4) . ?
F5A C28A 1.304(4) . ?
F6A C28A 1.326(4) . ?
F7A C27A 1.314(3) . ?
F8A C27A 1.317(4) . ?
F9A C27A 1.319(3) . ?
N1A C19A 1.143(4) . ?
N2A C20A 1.147(4) . ?
C1A C2A 1.396(4) . ?
C1A C6A 1.416(3) . ?
C1A B1A 1.554(4) . ?
C2A C3A 1.379(4) . ?
C3A C4A 1.380(4) . ?
C4A C5A 1.381(4) . ?
C5A C6A 1.392(4) . ?
C6A C7A 1.483(4) . ?
C7A C8A 1.481(3) . ?
C7A C18A 1.360(4) . ?
C8A C9A 1.372(4) . ?
C8A C17A 1.433(3) . ?
C9A C10A 1.419(4) . ?
C10A C11A 1.414(4) . ?
C10A C15A 1.414(4) . ?
C11A C12A 1.366(5) . ?
C12A C13A 1.396(5) . ?
C13A C14A 1.357(5) . ?
C14A C15A 1.415(4) . ?
C15A C16A 1.410(4) . ?
C16A C17A 1.380(4) . ?
C17A B1A 1.545(4) . ?
C18A C19A 1.442(4) . ?
C18A C20A 1.437(4) . ?
C21A C22A 1.406(4) . ?
C21A C26A 1.402(4) . ?
C21A B1A 1.594(4) . ?
C22A C23A 1.391(4) . ?
C22A C27A 1.490(4) . ?
C23A C24A 1.371(4) . ?
C24A C25A 1.383(4) . ?
C24A C28A 1.492(4) . ?
C25A C26A 1.384(4) . ?
C26A C29A 1.495(4) . ?
F1B C29B 1.315(4) . ?
F2B C29B 1.301(4) . ?
F3B C29B 1.307(4) . ?
F4B C28B 1.310(5) . ?
F5B C28B 1.312(4) . ?
F6B C28B 1.330(4) . ?
F7B C27B 1.298(5) . ?
F8B C27B 1.288(5) . ?
F9B C27B 1.278(5) . ?
N1B C19B 1.142(4) . ?
N2B C20B 1.145(4) . ?
C1B C2B 1.399(4) . ?
C1B C6B 1.417(4) . ?
C1B B1B 1.550(4) . ?
C2B C3B 1.378(4) . ?
C3B C4B 1.381(4) . ?
C4B C5B 1.387(4) . ?
C5B C6B 1.385(4) . ?
C6B C7B 1.482(4) . ?
C7B C8B 1.473(4) . ?
C7B C18B 1.367(4) . ?
C8B C9B 1.379(4) . ?
C8B C17B 1.437(3) . ?
C9B C10B 1.412(4) . ?
C10B C11B 1.418(4) . ?
C10B C15B 1.423(4) . ?
C11B C12B 1.365(4) . ?
C12B C13B 1.389(5) . ?
C13B C14B 1.369(4) . ?
C14B C15B 1.414(4) . ?
C15B C16B 1.412(4) . ?
C16B C17B 1.370(4) . ?
C17B B1B 1.545(4) . ?
C18B C19B 1.441(4) . ?
C18B C20B 1.434(4) . ?
C21B C22B 1.414(4) . ?
C21B C26B 1.406(4) . ?
C21B B1B 1.599(4) . ?
C22B C23B 1.389(4) . ?
C22B C27B 1.493(4) . ?
C23B C24B 1.377(5) . ?
C24B C25B 1.380(5) . ?
C24B C28B 1.509(4) . ?
C25B C26B 1.394(4) . ?
C26B C29B 1.488(4) . ?
C27B F8C 1.320(6) . ?
C27B F9C 1.354(6) . ?
C27B F7C 1.317(6) . ?
