#------------------------------------------------------------------------------
#$Date: 2023-10-06 03:34:56 +0300 (Fri, 06 Oct 2023) $
#$Revision: 286783 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/26/7062692.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_7062692
loop_
_publ_author_name
'Murali, Anna Chandrasekar'
'Pratakshya, Preeta'
'Patel, Pratiksha'
'Nayak, Prakash'
'Peruncheralathan, Saravanan'
'Venkatasubbaiah, Krishnan'
_publ_section_title
;
 Synthesis, structural, and photophysical properties of pyrazolyl
 bis(pentafluorophenyl)boron complexes
;
_journal_issue                   38
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              17835
_journal_page_last               17842
_journal_paper_doi               10.1039/D3NJ03025C
_journal_volume                  47
_journal_year                    2023
_chemical_formula_moiety         'C39 H19 B F10 N2 O'
_chemical_formula_sum            'C39 H19 B F10 N2 O'
_chemical_formula_weight         732.37
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-08-12
_audit_creation_method
;
Olex2 1.2-alpha
(compiled 2018.07.26 svn.r3523 for OlexSys, GUI svn.r5532)
;
_audit_update_record
;
2023-08-19 deposited with the CCDC.	2023-08-30 downloaded from the CCDC.
;
_cell_angle_alpha                109.877(2)
_cell_angle_beta                 90.082(2)
_cell_angle_gamma                107.239(2)
_cell_formula_units_Z            2
_cell_length_a                   7.88670(10)
_cell_length_b                   13.1605(3)
_cell_length_c                   17.5175(4)
_cell_measurement_reflns_used    14789
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      29.6750
_cell_measurement_theta_min      3.5910
_cell_volume                     1622.46(6)
_computing_cell_refinement       'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)'
_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      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_detector_type            'Pilatus 200K'
_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      4.00  51.00   0.50   47.37    --    1.32-122.00-140.00   94
  2  ω     20.00  69.00   0.50   47.37    --    1.32-151.00  58.00   98
  3  ω     26.00  65.00   0.50   47.37    --   -1.94-151.00  58.00   78
  4  ω     -2.00  34.00   0.50   47.37    --    1.32 -99.00  30.00   72
  5  ω    -39.00  12.00   0.50   47.37    --    1.32 -77.00   0.00  102
  6  ω    -37.00 -11.00   0.50   47.37    --    1.32 -77.00-120.00   52
  7  ω    -42.00  -9.00   0.50   47.37    --    1.32 -77.00-150.00   66
  8  ω    -52.00  13.00   0.50   47.37    --    1.32 -57.00  60.00  130
  9  ω    -66.00 -35.00   0.50   47.37    --   -1.94 -37.00 120.00   62
 10  ω    -40.00  19.00   0.50   47.37    --   -1.94 -77.00 -90.00  118
 11  ω    -25.00  16.00   0.50   47.37    --   -1.94  77.00-180.00   82
 12  ω     -1.00  65.00   0.50   47.37    --   -1.94  37.00  30.00  132
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'SuperNova, Dual, Cu at home/near, Pilatus 200K'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0459738000
_diffrn_orient_matrix_UB_12      -0.0501748000
_diffrn_orient_matrix_UB_13      0.0075899000
_diffrn_orient_matrix_UB_21      0.0275324000
_diffrn_orient_matrix_UB_22      0.0291949000
_diffrn_orient_matrix_UB_23      0.0424295000
_diffrn_orient_matrix_UB_31      -0.0781785000
_diffrn_orient_matrix_UB_32      0.0166748000
_diffrn_orient_matrix_UB_33      0.0045017000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0314
_diffrn_reflns_av_unetI/netI     0.0223
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            22626
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         3.470
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.130
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.83614
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.89a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.499
_exptl_crystal_description       needle
_exptl_crystal_F_000             740
_exptl_crystal_preparation       Chloroform/n-hexane
_exptl_crystal_recrystallization_method 'slow evaoporation'
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.304
_refine_diff_density_min         -0.232
_refine_diff_density_rms         0.043
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     478
_refine_ls_number_reflns         5704
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0361
_refine_ls_R_factor_gt           0.0332
_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)+(0.0453P)²+0.7555P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0871
_refine_ls_wR_factor_ref         0.0892
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5241
_reflns_number_total             5704
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3nj03025c2.cif
_cod_data_source_block           acm-ta-1_autored
_cod_depositor_comments
'Adding full bibliography for 7062692--7062694.cif.'
_cod_original_cell_volume        1622.45(6)
_cod_database_code               7062692
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C156 H76 B4 F40 N8 O4 '
_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   0.986
_shelx_estimated_absorpt_t_min   0.981
_diffrn_oxdiff_digest_frames
;
012d3b8fb4e2e2d4f0cdfd677b431afc1c01086aaf7
;
_diffrn_oxdiff_digest_hkl
;
01b09d5cb496130a59cba2fdb8f32f1d97ba45
;
_reflns_odcompleteness_completeness 99.68
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     25.30
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C20(H20), C18(H18), C24(H24), C22(H22), C14(H14), C23(H23), C12(H12), C3(H3),
 C6(H6), C4(H4), C21(H21), C5(H5), C8(H8), C11(H11), C17(H17), C9(H9), C15(H15),
  C10(H10), C16(H16)
;
_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 1.330
_oxdiff_exptl_absorpt_empirical_full_min 0.778
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
F1 F 0.33716(10) 0.67709(7) 0.40910(5) 0.02140(18) Uani 1 1 d . . . . .
F5 F 0.86999(10) 0.91584(7) 0.35756(5) 0.02406(19) Uani 1 1 d . . . . .
F10 F 0.57885(11) 0.92450(7) 0.27861(5) 0.02452(19) Uani 1 1 d . . . . .
F2 F 0.37218(12) 0.82731(8) 0.55869(5) 0.0294(2) Uani 1 1 d . . . . .
F6 F 0.65564(12) 0.57257(7) 0.11926(5) 0.0257(2) Uani 1 1 d . . . . .
F4 F 0.89026(11) 1.07138(7) 0.50592(5) 0.0285(2) Uani 1 1 d . . . . .
F3 F 0.64764(12) 1.02740(7) 0.60923(5) 0.0300(2) Uani 1 1 d . . . . .
F7 F 0.71611(12) 0.64664(8) -0.00553(5) 0.0311(2) Uani 1 1 d . . . . .
F8 F 0.72505(12) 0.86111(8) 0.01225(6) 0.0332(2) Uani 1 1 d . . . . .
F9 F 0.64313(14) 0.99520(8) 0.15449(6) 0.0368(2) Uani 1 1 d . . . . .
O1 O 0.76065(12) 0.65965(8) 0.28720(6) 0.0173(2) Uani 1 1 d . . . . .
N2 N 0.44309(15) 0.50444(9) 0.28859(7) 0.0165(2) Uani 1 1 d . . . . .
N1 N 0.43534(14) 0.58891(9) 0.26094(7) 0.0148(2) Uani 1 1 d . . . . .
C29 C 0.48015(17) 0.77277(11) 0.42965(8) 0.0169(3) Uani 1 1 d . . . . .
C35 C 0.65572(17) 0.67956(12) 0.13202(9) 0.0188(3) Uani 1 1 d . . . . .
C34 C 0.62348(16) 0.74655(11) 0.20757(8) 0.0163(3) Uani 1 1 d . . . . .
C33 C 0.74075(17) 0.89144(12) 0.40502(8) 0.0183(3) Uani 1 1 d . . . . .
C25 C 0.29074(17) 0.41477(11) 0.25898(8) 0.0168(3) Uani 1 1 d . . . . .
C2 C 0.75311(18) 0.60470(11) 0.34055(8) 0.0176(3) Uani 1 1 d . . . . .
C28 C 0.60096(17) 0.79000(11) 0.37426(8) 0.0155(3) Uani 1 1 d . . . . .
C19 C 0.22143(16) 0.62755(11) 0.18063(8) 0.0150(3) Uani 1 1 d . . . . .
C1 C 0.59293(18) 0.52583(11) 0.34467(8) 0.0177(3) Uani 1 1 d . . . . .
C27 C 0.27785(17) 0.55335(11) 0.21556(8) 0.0151(3) Uani 1 1 d . . . . .
C13 C 0.00667(18) 0.36883(11) 0.16637(8) 0.0177(3) Uani 1 1 d . . . . .
C26 C 0.18302(18) 0.44258(11) 0.21147(8) 0.0165(3) Uani 1 1 d . . . . .
C39 C 0.61801(17) 0.85237(12) 0.21084(8) 0.0186(3) Uani 1 1 d . . . . .
C20 C 0.18690(18) 0.59624(12) 0.09640(8) 0.0195(3) Uani 1 1 d . . . . .
H20 H 0.197741 0.526144 0.060838 0.023 Uiso 1 1 calc R . . . .
C7 C 0.24913(18) 0.31023(11) 0.27924(8) 0.0184(3) Uani 1 1 d . . . . .
C30 C 0.49412(18) 0.84956(12) 0.50831(8) 0.0207(3) Uani 1 1 d . . . . .
C32 C 0.75702(18) 0.97206(11) 0.48185(9) 0.0207(3) Uani 1 1 d . . . . .
C18 C -0.13764(18) 0.41059(12) 0.16922(8) 0.0207(3) Uani 1 1 d . . . . .
H18 H -0.122024 0.488749 0.198531 0.025 Uiso 1 1 calc R . . . .
C31 C 0.63341(19) 0.95021(12) 0.53427(8) 0.0215(3) Uani 1 1 d . . . . .
C24 C 0.19980(18) 0.72858(11) 0.23245(8) 0.0184(3) Uani 1 1 d . . . . .
H24 H 0.220684 0.749479 0.289979 0.022 Uiso 1 1 calc R . . . .
C22 C 0.11876(18) 0.76910(12) 0.11644(9) 0.0224(3) Uani 1 1 d . . . . .
H22 H 0.086479 0.818418 0.094429 0.027 Uiso 1 1 calc R . . . .
C14 C -0.0180(2) 0.25433(12) 0.12111(9) 0.0221(3) Uani 1 1 d . . . . .
H14 H 0.080132 0.225668 0.117340 0.027 Uiso 1 1 calc R . . . .
C23 C 0.14769(19) 0.79887(12) 0.20007(9) 0.0225(3) Uani 1 1 d . . . . .
H23 H 0.131917 0.867529 0.235491 0.027 Uiso 1 1 calc R . . . .
C12 C 0.09623(19) 0.28211(12) 0.31697(9) 0.0224(3) Uani 1 1 d . . . . .
H12 H 0.021979 0.329432 0.329080 0.027 Uiso 1 1 calc R . . . .
C3 C 0.90342(18) 0.62690(12) 0.39217(9) 0.0223(3) Uani 1 1 d . . . . .
H3 H 1.013241 0.679883 0.389539 0.027 Uiso 1 1 calc R . . . .
C36 C 0.68614(18) 0.71515(13) 0.06610(8) 0.0212(3) Uani 1 1 d . . . . .
C6 C 0.58152(19) 0.47313(12) 0.40204(9) 0.0212(3) Uani 1 1 d . . . . .
H6 H 0.471023 0.422159 0.406285 0.025 Uiso 1 1 calc R . . . .
C4 C 0.89361(19) 0.57187(13) 0.44762(9) 0.0260(3) Uani 1 1 d . . . . .
H4 H 0.997403 0.586253 0.482248 0.031 Uiso 1 1 calc R . . . .
C21 C 0.13672(19) 0.66740(12) 0.06450(9) 0.0227(3) Uani 1 1 d . . . . .
H21 H 0.114603 0.646512 0.007022 0.027 Uiso 1 1 calc R . . . .
C5 C 0.7331(2) 0.49592(13) 0.45283(9) 0.0254(3) Uani 1 1 d . . . . .
H5 H 0.727234 0.459292 0.491514 0.031 Uiso 1 1 calc R . . . .
C8 C 0.35623(19) 0.23993(12) 0.26026(9) 0.0236(3) Uani 1 1 d . . . . .
H8 H 0.459692 0.258434 0.233673 0.028 Uiso 1 1 calc R . . . .
C37 C 0.68704(19) 0.82307(13) 0.07441(9) 0.0236(3) Uani 1 1 d . . . . .
C38 C 0.64948(19) 0.89132(12) 0.14665(9) 0.0236(3) Uani 1 1 d . . . . .
C11 C 0.0523(2) 0.18478(13) 0.33692(10) 0.0273(3) Uani 1 1 d . . . . .
H11 H -0.051479 0.165730 0.363187 0.033 Uiso 1 1 calc R . . . .
C17 C -0.3039(2) 0.33762(14) 0.12915(9) 0.0274(3) Uani 1 1 d . . . . .
H17 H -0.401818 0.366171 0.131007 0.033 Uiso 1 1 calc R . . . .
C9 C 0.3113(2) 0.14254(13) 0.28037(10) 0.0283(3) Uani 1 1 d . . . . .
H9 H 0.384553 0.094609 0.267906 0.034 Uiso 1 1 calc R . . . .
C15 C -0.1844(2) 0.18245(13) 0.08179(9) 0.0289(3) Uani 1 1 d . . . . .
H15 H -0.200380 0.104544 0.051415 0.035 Uiso 1 1 calc R . . . .
C10 C 0.1599(2) 0.11541(13) 0.31849(10) 0.0278(3) Uani 1 1 d . . . . .
H10 H 0.129540 0.048752 0.332143 0.033 Uiso 1 1 calc R . . . .
C16 C -0.3279(2) 0.22375(14) 0.08657(10) 0.0320(4) Uani 1 1 d . . . . .
H16 H -0.442812 0.173830 0.060588 0.038 Uiso 1 1 calc R . . . .
B1 B 0.60633(19) 0.69987(12) 0.28305(9) 0.0161(3) 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 0.0033 0.0016 '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 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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 O1 B1 114.07(10) . . ?
N1 N2 C1 118.69(11) . . ?
C25 N2 N1 109.17(10) . . ?
C25 N2 C1 131.97(11) . . ?
N2 N1 B1 118.09(10) . . ?
C27 N1 N2 107.88(10) . . ?
C27 N1 B1 133.93(11) . . ?
F1 C29 C28 121.00(12) . . ?
F1 C29 C30 115.16(12) . . ?
C30 C29 C28 123.84(13) . . ?
F6 C35 C34 120.17(12) . . ?
F6 C35 C36 116.04(12) . . ?
C36 C35 C34 123.78(13) . . ?
C35 C34 B1 119.45(11) . . ?
C39 C34 C35 114.07(12) . . ?
C39 C34 B1 126.40(12) . . ?
F5 C33 C28 119.25(12) . . ?
F5 C33 C32 116.44(12) . . ?
C32 C33 C28 124.30(13) . . ?
N2 C25 C26 107.93(11) . . ?
N2 C25 C7 124.15(12) . . ?
C26 C25 C7 127.85(12) . . ?
O1 C2 C1 120.25(12) . . ?
O1 C2 C3 120.43(12) . . ?
C3 C2 C1 119.32(12) . . ?
C29 C28 B1 127.47(12) . . ?
C33 C28 C29 113.87(12) . . ?
C33 C28 B1 118.32(11) . . ?
C20 C19 C27 120.61(12) . . ?
C24 C19 C27 119.68(12) . . ?
C24 C19 C20 119.71(12) . . ?
C2 C1 N2 116.85(12) . . ?
C6 C1 N2 122.46(12) . . ?
C6 C1 C2 120.69(13) . . ?
N1 C27 C19 121.83(11) . . ?
N1 C27 C26 109.29(11) . . ?
C26 C27 C19 128.83(12) . . ?
C18 C13 C26 121.35(12) . . ?
C14 C13 C26 119.50(12) . . ?
C14 C13 C18 119.13(13) . . ?
C25 C26 C27 105.70(12) . . ?
C25 C26 C13 126.16(12) . . ?
C27 C26 C13 128.14(12) . . ?
F10 C39 C34 120.99(12) . . ?
F10 C39 C38 115.23(12) . . ?
C38 C39 C34 123.78(13) . . ?
C21 C20 C19 119.97(13) . . ?
C12 C7 C25 118.02(12) . . ?
C12 C7 C8 120.08(12) . . ?
C8 C7 C25 121.89(12) . . ?
F2 C30 C29 120.65(13) . . ?
F2 C30 C31 119.98(12) . . ?
C31 C30 C29 119.37(13) . . ?
F4 C32 C33 121.14(13) . . ?
F4 C32 C31 119.66(13) . . ?
C31 C32 C33 119.20(13) . . ?
C17 C18 C13 119.86(14) . . ?
F3 C31 C30 120.68(13) . . ?
F3 C31 C32 119.97(13) . . ?
C32 C31 C30 119.34(13) . . ?
C23 C24 C19 119.98(13) . . ?
C23 C22 C21 120.18(13) . . ?
C15 C14 C13 120.42(14) . . ?
C22 C23 C24 120.09(13) . . ?
C11 C12 C7 119.85(13) . . ?
C4 C3 C2 120.03(13) . . ?
F7 C36 C35 121.19(13) . . ?
F7 C36 C37 119.49(12) . . ?
C37 C36 C35 119.32(13) . . ?
C5 C6 C1 119.16(13) . . ?
C3 C4 C5 120.35(13) . . ?
C20 C21 C22 120.04(13) . . ?
C6 C5 C4 120.40(13) . . ?
C9 C8 C7 119.72(13) . . ?
F8 C37 C36 120.12(13) . . ?
F8 C37 C38 120.52(13) . . ?
C38 C37 C36 119.36(13) . . ?
F9 C38 C39 120.45(13) . . ?
F9 C38 C37 119.96(13) . . ?
C37 C38 C39 119.59(13) . . ?
C10 C11 C12 119.92(14) . . ?
C16 C17 C18 120.45(14) . . ?
C10 C9 C8 119.99(14) . . ?
C14 C15 C16 120.13(14) . . ?
C9 C10 C11 120.42(13) . . ?
C17 C16 C15 119.96(14) . . ?
O1 B1 N1 105.13(10) . . ?
O1 B1 C34 107.16(10) . . ?
O1 B1 C28 107.83(11) . . ?
N1 B1 C34 108.90(10) . . ?
N1 B1 C28 109.72(10) . . ?
C34 B1 C28 117.38(11) . . ?
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 1.3549(16) . ?
F5 C33 1.3502(16) . ?
F10 C39 1.3469(16) . ?
F2 C30 1.3420(16) . ?
F6 C35 1.3483(16) . ?
F4 C32 1.3418(16) . ?
F3 C31 1.3393(16) . ?
F7 C36 1.3420(16) . ?
F8 C37 1.3449(16) . ?
F9 C38 1.3428(16) . ?
O1 C2 1.3543(16) . ?
O1 B1 1.4745(17) . ?
N2 N1 1.3713(15) . ?
N2 C25 1.3590(18) . ?
N2 C1 1.4326(17) . ?
N1 C27 1.3392(17) . ?
N1 B1 1.5961(18) . ?
C29 C28 1.3874(19) . ?
C29 C30 1.385(2) . ?
C35 C34 1.3907(19) . ?
C35 C36 1.383(2) . ?
C34 C39 1.3878(19) . ?
C34 B1 1.6271(19) . ?
C33 C28 1.3874(19) . ?
C33 C32 1.379(2) . ?
C25 C26 1.3920(19) . ?
C25 C7 1.4803(18) . ?
C2 C1 1.3972(19) . ?
C2 C3 1.386(2) . ?
C28 B1 1.6441(19) . ?
C19 C27 1.4795(18) . ?
C19 C20 1.3928(19) . ?
C19 C24 1.3911(19) . ?
C1 C6 1.3916(19) . ?
C27 C26 1.4044(18) . ?
C13 C26 1.4751(19) . ?
C13 C18 1.397(2) . ?
C13 C14 1.397(2) . ?
C39 C38 1.381(2) . ?
C20 C21 1.386(2) . ?
C7 C12 1.390(2) . ?
C7 C8 1.391(2) . ?
C30 C31 1.377(2) . ?
C32 C31 1.376(2) . ?
C18 C17 1.388(2) . ?
C24 C23 1.3884(19) . ?
C22 C23 1.381(2) . ?
C22 C21 1.387(2) . ?
C14 C15 1.382(2) . ?
C12 C11 1.387(2) . ?
C3 C4 1.385(2) . ?
C36 C37 1.375(2) . ?
C6 C5 1.384(2) . ?
C4 C5 1.386(2) . ?
C8 C9 1.389(2) . ?
C37 C38 1.372(2) . ?
C11 C10 1.385(2) . ?
C17 C16 1.382(2) . ?
C9 C10 1.382(2) . ?
C15 C16 1.385(2) . ?
