#------------------------------------------------------------------------------
#$Date: 2021-07-05 20:36:58 +0300 (Mon, 05 Jul 2021) $
#$Revision: 267168 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/74/7707471.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_7707471
loop_
_publ_author_name
'Pan, Yanlin'
'Cui, Jie'
'Wei, Yongliang'
'Xu, Zhaochao'
'Wang, Tongdao'
_publ_section_title
;
 B-H and O-H bonds activation via a single electron transfer of
 frustrated radical pairs.
;
_journal_issue                   25
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8947
_journal_page_last               8954
_journal_paper_doi               10.1039/d1dt01169c
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         'C29 H26 B F10 N O'
_chemical_formula_sum            'C29 H26 B F10 N O'
_chemical_formula_weight         605.32
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2021-02-04
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-05-21 deposited with the CCDC.	2021-05-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 128.367(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.8091(8)
_cell_length_b                   17.6895(8)
_cell_length_c                   16.5586(9)
_cell_measurement_reflns_used    5676
_cell_measurement_temperature    200
_cell_measurement_theta_max      22.121
_cell_measurement_theta_min      2.473
_cell_volume                     2712.1(3)
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2016)'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2016)'
_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      200
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'CCD Area Detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0852
_diffrn_reflns_av_unetI/netI     0.0800
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            30896
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.493
_diffrn_reflns_theta_min         2.303
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_exptl_absorpt_coefficient_mu    0.136
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5955
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1098 before and 0.0736 after correction. The Ratio of minimum to maximum transmission is 0.7987. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.482
_exptl_crystal_description       cube
_exptl_crystal_F_000             1240
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.224
_refine_diff_density_min         -0.220
_refine_diff_density_rms         0.046
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     383
_refine_ls_number_reflns         6193
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.1199
_refine_ls_R_factor_gt           0.0519
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0391P)²+0.6317P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0984
_refine_ls_wR_factor_ref         0.1196
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3454
_reflns_number_total             6193
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt01169c2.cif
_cod_data_source_block           mo_20aug16pyl1_0m
_cod_depositor_comments
'Adding full bibliography for 7707468--7707473.cif.'
_cod_database_code               7707471
_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   0.983
_shelx_estimated_absorpt_t_min   0.967
_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 Riding coordinates:
 N1(H1)
2.b Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B), C14(H14A,H14B), C13(H13A,H13B)
2.c Aromatic/amide H refined with riding coordinates:
 C2(H3), C1(H2), C22(H22), C24(H24), C26(H26), C23(H23), C25(H25)
2.d Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C16(H16A,H16B,H16C), C18(H18A,H18B,H18C), C19(H19A,H19B,
 H19C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
F46 F 1.08279(13) -0.13047(7) 1.56969(10) 0.0445(3) Uani 1 1 d . . . . .
F45 F 0.99454(16) -0.04024(7) 1.41570(11) 0.0519(4) Uani 1 1 d . . . . .
F42 F 0.60310(13) -0.21845(7) 1.39190(10) 0.0445(3) Uani 1 1 d . . . . .
F36 F 1.01395(14) -0.30607(7) 1.49838(11) 0.0487(4) Uani 1 1 d . . . . .
F32 F 0.66085(15) -0.35617(8) 1.54191(12) 0.0553(4) Uani 1 1 d . . . . .
F43 F 0.52035(16) -0.13190(8) 1.23300(11) 0.0606(4) Uani 1 1 d . . . . .
F35 F 0.95516(16) -0.43898(8) 1.40429(11) 0.0603(4) Uani 1 1 d . . . . .
F44 F 0.71350(17) -0.04111(8) 1.24142(11) 0.0626(4) Uani 1 1 d . . . . .
F34 F 0.75601(17) -0.53316(8) 1.38221(12) 0.0714(5) Uani 1 1 d . . . . .
F33 F 0.60683(16) -0.48743(8) 1.44935(12) 0.0693(5) Uani 1 1 d . . . . .
O1 O 1.04871(14) -0.23842(8) 1.66904(10) 0.0309(3) Uani 1 1 d . . . . .
N1 N 1.10071(18) -0.23374(9) 1.77197(13) 0.0313(4) Uani 1 1 d . . . . .
H1 H 1.017742 -0.222946 1.768301 0.038 Uiso 1 1 d R . . . .
C21 C 0.6504(2) -0.12507(12) 1.64439(16) 0.0333(5) Uani 1 1 d . . . . .
C45 C 0.8967(3) -0.08572(12) 1.40877(18) 0.0372(6) Uani 1 1 d . . . . .
C44 C 0.7564(3) -0.08532(12) 1.32190(18) 0.0411(6) Uani 1 1 d . . . . .
C2 C 0.7374(2) -0.14978(12) 1.61301(17) 0.0355(5) Uani 1 1 d . . . . .
H3 H 0.753711 -0.112281 1.580154 0.043 Uiso 1 1 calc R . . . .
C41 C 0.8471(2) -0.17908(11) 1.49171(16) 0.0306(5) Uani 1 1 d . . . . .
C42 C 0.7065(2) -0.17524(12) 1.40188(17) 0.0345(5) Uani 1 1 d . . . . .
C31 C 0.8424(2) -0.32323(12) 1.52691(16) 0.0337(5) Uani 1 1 d . . . . .
C46 C 0.9407(2) -0.13243(12) 1.49043(16) 0.0322(5) Uani 1 1 d . . . . .
C33 C 0.7098(3) -0.44272(13) 1.46267(19) 0.0475(6) Uani 1 1 d . . . . .
C11 C 1.1933(2) -0.16147(12) 1.82389(17) 0.0357(5) Uani 1 1 d . . . . .
C1 C 0.7963(2) -0.21674(12) 1.62403(16) 0.0342(5) Uani 1 1 d . . . . .
H2 H 0.785921 -0.254715 1.659605 0.041 Uiso 1 1 calc R . . . .
C32 C 0.7399(2) -0.37341(13) 1.51058(18) 0.0394(6) Uani 1 1 d . . . . .
C22 C 0.6201(2) -0.17154(13) 1.69680(17) 0.0382(5) Uani 1 1 d . . . . .
H22 H 0.661197 -0.220676 1.717799 0.046 Uiso 1 1 calc R . . . .
C17 C 1.3139(2) -0.15879(13) 1.81491(19) 0.0450(6) Uani 1 1 d . . . . .
H17A H 1.391553 -0.193230 1.865505 0.068 Uiso 1 1 calc GR . . . .
H17B H 1.351767 -0.107173 1.828052 0.068 Uiso 1 1 calc GR . . . .
H17C H 1.275990 -0.174243 1.745403 0.068 Uiso 1 1 calc GR . . . .
C15 C 1.1666(2) -0.31037(12) 1.82741(17) 0.0379(5) Uani 1 1 d . . . . .
C16 C 1.0924(2) -0.09410(12) 1.76888(18) 0.0405(6) Uani 1 1 d . . . . .
H16A H 1.054556 -0.093482 1.696850 0.061 Uiso 1 1 calc GR . . . .
H16B H 1.145778 -0.047228 1.802783 0.061 Uiso 1 1 calc GR . . . .
H16C H 1.012120 -0.098253 1.771614 0.061 Uiso 1 1 calc GR . . . .
C36 C 0.9117(2) -0.34965(12) 1.48882(17) 0.0373(5) Uani 1 1 d . . . . .
C43 C 0.6588(3) -0.13085(13) 1.31746(17) 0.0402(6) Uani 1 1 d . . . . .
C24 C 0.4710(3) -0.07513(14) 1.68917(19) 0.0491(6) Uani 1 1 d . . . . .
H24 H 0.408462 -0.058510 1.703331 0.059 Uiso 1 1 calc R . . . .
C34 C 0.7829(3) -0.46520(13) 1.42801(19) 0.0492(7) Uani 1 1 d . . . . .
C26 C 0.5923(3) -0.05304(13) 1.61834(19) 0.0460(6) Uani 1 1 d . . . . .
H26 H 0.614721 -0.019760 1.585017 0.055 Uiso 1 1 calc R . . . .
C35 C 0.8844(3) -0.41819(13) 1.44030(18) 0.0433(6) Uani 1 1 d . . . . .
C18 C 1.0446(3) -0.36781(13) 1.77341(19) 0.0496(6) Uani 1 1 d . . . . .
H18A H 0.962488 -0.347646 1.767575 0.074 Uiso 1 1 calc GR . . . .
H18B H 1.077907 -0.414805 1.813372 0.074 Uiso 1 1 calc GR . . . .
H18C H 1.014701 -0.378040 1.704468 0.074 Uiso 1 1 calc GR . . . .
C23 C 0.5308(3) -0.14658(14) 1.71837(18) 0.0448(6) Uani 1 1 d . . . . .
H23 H 0.510187 -0.178858 1.753641 0.054 Uiso 1 1 calc R . . . .
C12 C 1.2492(3) -0.16215(13) 1.93543(18) 0.0489(6) Uani 1 1 d . . . . .
H12A H 1.316754 -0.119289 1.972405 0.059 Uiso 1 1 calc R . . . .
H12B H 1.166620 -0.153868 1.935862 0.059 Uiso 1 1 calc R . . . .
C14 C 1.2233(3) -0.30017(14) 1.93823(18) 0.0527(7) Uani 1 1 d . . . . .
H14A H 1.140182 -0.293246 1.938270 0.063 Uiso 1 1 calc R . . . .
H14B H 1.274021 -0.346984 1.977108 0.063 Uiso 1 1 calc R . . . .
C25 C 0.5026(3) -0.02845(14) 1.6397(2) 0.0539(7) Uani 1 1 d . . . . .
H25 H 0.462610 0.020975 1.620003 0.065 Uiso 1 1 calc R . . . .
C13 C 1.3252(3) -0.23407(14) 1.99352(19) 0.0569(7) Uani 1 1 d . . . . .
H13A H 1.356568 -0.230510 2.064436 0.068 Uiso 1 1 calc R . . . .
H13B H 1.411938 -0.241569 1.997896 0.068 Uiso 1 1 calc R . . . .
C19 C 1.2823(3) -0.33576(14) 1.8193(2) 0.0535(7) Uani 1 1 d . . . . .
H19A H 1.249709 -0.325817 1.749612 0.080 Uiso 1 1 calc GR . . . .
H19B H 1.299947 -0.390019 1.833876 0.080 Uiso 1 1 calc GR . . . .
H19C H 1.371767 -0.307802 1.869309 0.080 Uiso 1 1 calc GR . . . .
B1 B 0.8837(3) -0.23891(14) 1.58208(19) 0.0320(6) 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
N1 O1 B1 118.54(14) . . ?
O1 N1 H1 105.8 . . ?
O1 N1 C11 110.30(14) . . ?
O1 N1 C15 110.27(15) . . ?
C11 N1 H1 102.2 . . ?
C15 N1 H1 109.2 . . ?
C15 N1 C11 118.12(16) . . ?
C22 C21 C2 123.3(2) . . ?
C26 C21 C2 118.8(2) . . ?
C26 C21 C22 117.9(2) . . ?
F45 C45 C44 120.1(2) . . ?
F45 C45 C46 119.4(2) . . ?
C44 C45 C46 120.5(2) . . ?
F44 C44 C45 120.9(2) . . ?
F44 C44 C43 120.1(2) . . ?
C45 C44 C43 119.0(2) . . ?
C21 C2 H3 115.3 . . ?
C1 C2 C21 129.4(2) . . ?
C1 C2 H3 115.3 . . ?
C42 C41 C46 112.98(19) . . ?
C42 C41 B1 117.96(19) . . ?
C46 C41 B1 129.00(19) . . ?
F42 C42 C41 119.45(19) . . ?
F42 C42 C43 115.1(2) . . ?
C41 C42 C43 125.4(2) . . ?
C32 C31 C36 112.7(2) . . ?
C32 C31 B1 127.35(19) . . ?
C36 C31 B1 119.94(19) . . ?
F46 C46 C45 115.01(19) . . ?
F46 C46 C41 121.55(19) . . ?
C45 C46 C41 123.4(2) . . ?
F33 C33 C32 119.9(2) . . ?
F33 C33 C34 120.2(2) . . ?
C34 C33 C32 119.8(2) . . ?
C17 C11 N1 110.61(17) . . ?
C17 C11 C16 110.41(18) . . ?
C17 C11 C12 113.0(2) . . ?
C16 C11 N1 107.05(17) . . ?
C16 C11 C12 108.65(19) . . ?
C12 C11 N1 106.91(17) . . ?
C2 C1 H2 117.3 . . ?
C2 C1 B1 125.4(2) . . ?
B1 C1 H2 117.3 . . ?
F32 C32 C31 120.5(2) . . ?
F32 C32 C33 115.3(2) . . ?
C33 C32 C31 124.2(2) . . ?
C21 C22 H22 119.8 . . ?
C23 C22 C21 120.4(2) . . ?
C23 C22 H22 119.8 . . ?
C11 C17 H17A 109.5 . . ?
C11 C17 H17B 109.5 . . ?
C11 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C18 C15 N1 107.01(17) . . ?
C18 C15 C14 109.60(19) . . ?
C18 C15 C19 109.0(2) . . ?
C14 C15 N1 107.08(18) . . ?
C19 C15 N1 110.76(17) . . ?
C19 C15 C14 113.2(2) . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
F36 C36 C31 119.26(19) . . ?
F36 C36 C35 115.9(2) . . ?
C35 C36 C31 124.8(2) . . ?
F43 C43 C44 120.4(2) . . ?
F43 C43 C42 121.0(2) . . ?
C44 C43 C42 118.6(2) . . ?
C23 C24 H24 120.2 . . ?
C25 C24 H24 120.2 . . ?
C25 C24 C23 119.5(2) . . ?
F34 C34 C33 120.5(2) . . ?
F34 C34 C35 120.3(2) . . ?
C33 C34 C35 119.2(2) . . ?
C21 C26 H26 119.3 . . ?
C25 C26 C21 121.4(2) . . ?
C25 C26 H26 119.3 . . ?
F35 C35 C36 121.0(2) . . ?
F35 C35 C34 119.8(2) . . ?
C34 C35 C36 119.2(2) . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C22 C23 C24 120.6(2) . . ?
C22 C23 H23 119.7 . . ?
C24 C23 H23 119.7 . . ?
C11 C12 H12A 108.6 . . ?
C11 C12 H12B 108.6 . . ?
H12A C12 H12B 107.6 . . ?
C13 C12 C11 114.6(2) . . ?
C13 C12 H12A 108.6 . . ?
C13 C12 H12B 108.6 . . ?
C15 C14 H14A 108.7 . . ?
C15 C14 H14B 108.7 . . ?
H14A C14 H14B 107.6 . . ?
C13 C14 C15 114.2(2) . . ?
C13 C14 H14A 108.7 . . ?
C13 C14 H14B 108.7 . . ?
C24 C25 C26 120.1(2) . . ?
C24 C25 H25 120.0 . . ?
C26 C25 H25 120.0 . . ?
C12 C13 C14 109.3(2) . . ?
C12 C13 H13A 109.8 . . ?
C12 C13 H13B 109.8 . . ?
C14 C13 H13A 109.8 . . ?
C14 C13 H13B 109.8 . . ?
H13A C13 H13B 108.3 . . ?
C15 C19 H19A 109.5 . . ?
C15 C19 H19B 109.5 . . ?
C15 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O1 B1 C41 107.99(16) . . ?
O1 B1 C31 106.75(16) . . ?
O1 B1 C1 111.84(18) . . ?
C41 B1 C31 104.76(17) . . ?
C1 B1 C41 110.90(17) . . ?
C1 B1 C31 114.17(18) . . ?
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
F46 C46 1.344(2) . ?
F45 C45 1.353(2) . ?
F42 C42 1.361(2) . ?
F36 C36 1.357(2) . ?
F32 C32 1.354(3) . ?
F43 C43 1.338(3) . ?
F35 C35 1.344(3) . ?
F44 C44 1.344(2) . ?
F34 C34 1.350(3) . ?
F33 C33 1.349(3) . ?
O1 N1 1.410(2) . ?
O1 B1 1.545(3) . ?
N1 H1 0.9624 . ?
N1 C11 1.550(3) . ?
N1 C15 1.549(3) . ?
C21 C2 1.477(3) . ?
C21 C22 1.394(3) . ?
C21 C26 1.383(3) . ?
C45 C44 1.363(3) . ?
C45 C46 1.382(3) . ?
C44 C43 1.370(3) . ?
C2 H3 0.9500 . ?
C2 C1 1.327(3) . ?
C41 C42 1.382(3) . ?
C41 C46 1.389(3) . ?
C41 B1 1.657(3) . ?
C42 C43 1.382(3) . ?
C31 C32 1.386(3) . ?
C31 C36 1.388(3) . ?
C31 B1 1.657(3) . ?
C33 C32 1.382(3) . ?
C33 C34 1.360(4) . ?
C11 C17 1.522(3) . ?
C11 C16 1.524(3) . ?
C11 C12 1.528(3) . ?
C1 H2 0.9500 . ?
C1 B1 1.610(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.379(3) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C15 C18 1.519(3) . ?
C15 C14 1.524(3) . ?
C15 C19 1.521(3) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C36 C35 1.378(3) . ?
C24 H24 0.9500 . ?
C24 C23 1.380(3) . ?
C24 C25 1.368(3) . ?
C34 C35 1.366(3) . ?
C26 H26 0.9500 . ?
C26 C25 1.379(3) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C23 H23 0.9500 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.509(3) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C13 1.512(4) . ?
C25 H25 0.9500 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
F45 C45 C44 F44 1.2(3) . . . . ?
F45 C45 C44 C43 -178.80(19) . . . . ?
F45 C45 C46 F46 -3.0(3) . . . . ?
F45 C45 C46 C41 177.71(18) . . . . ?
F42 C42 C43 F43 -0.3(3) . . . . ?
F42 C42 C43 C44 179.55(18) . . . . ?
F36 C36 C35 F35 -0.7(3) . . . . ?
F36 C36 C35 C34 179.9(2) . . . . ?
F44 C44 C43 F43 0.2(3) . . . . ?
F44 C44 C43 C42 -179.59(19) . . . . ?
F34 C34 C35 F35 1.7(3) . . . . ?
F34 C34 C35 C36 -178.9(2) . . . . ?
F33 C33 C32 F32 0.5(3) . . . . ?
F33 C33 C32 C31 -179.3(2) . . . . ?
F33 C33 C34 F34 -1.6(3) . . . . ?
F33 C33 C34 C35 178.5(2) . . . . ?
O1 N1 C11 C17 -54.8(2) . . . . ?
O1 N1 C11 C16 65.6(2) . . . . ?
O1 N1 C11 C12 -178.14(16) . . . . ?
O1 N1 C15 C18 -63.9(2) . . . . ?
O1 N1 C15 C14 178.64(17) . . . . ?
O1 N1 C15 C19 54.8(2) . . . . ?
N1 O1 B1 C41 133.99(16) . . . . ?
N1 O1 B1 C31 -113.84(18) . . . . ?
N1 O1 B1 C1 11.7(2) . . . . ?
N1 C11 C12 C13 52.7(3) . . . . ?
N1 C15 C14 C13 -53.3(3) . . . . ?
C21 C2 C1 B1 177.0(2) . . . . ?
C21 C22 C23 C24 -0.5(4) . . . . ?
C21 C26 C25 C24 1.1(4) . . . . ?
C45 C44 C43 F43 -179.7(2) . . . . ?
C45 C44 C43 C42 0.4(3) . . . . ?
C44 C45 C46 F46 176.94(19) . . . . ?
C44 C45 C46 C41 -2.3(3) . . . . ?
C2 C21 C22 C23 -176.0(2) . . . . ?
C2 C21 C26 C25 175.8(2) . . . . ?
C2 C1 B1 O1 102.0(2) . . . . ?
C2 C1 B1 C41 -18.6(3) . . . . ?
C2 C1 B1 C31 -136.7(2) . . . . ?
C41 C42 C43 F43 178.90(19) . . . . ?
C41 C42 C43 C44 -1.3(3) . . . . ?
C42 C41 C46 F46 -177.74(18) . . . . ?
C42 C41 C46 C45 1.5(3) . . . . ?
C42 C41 B1 O1 174.48(17) . . . . ?
C42 C41 B1 C31 61.0(2) . . . . ?
C42 C41 B1 C1 -62.7(2) . . . . ?
C31 C36 C35 F35 179.0(2) . . . . ?
C31 C36 C35 C34 -0.4(4) . . . . ?
C46 C45 C44 F44 -178.71(19) . . . . ?
C46 C45 C44 C43 1.3(3) . . . . ?
C46 C41 C42 F42 179.46(17) . . . . ?
C46 C41 C42 C43 0.3(3) . . . . ?
C46 C41 B1 O1 -2.6(3) . . . . ?
C46 C41 B1 C31 -116.1(2) . . . . ?
C46 C41 B1 C1 120.3(2) . . . . ?
C33 C34 C35 F35 -178.5(2) . . . . ?
C33 C34 C35 C36 0.9(4) . . . . ?
C11 N1 C15 C18 168.00(18) . . . . ?
C11 N1 C15 C14 50.5(2) . . . . ?
C11 N1 C15 C19 -73.3(2) . . . . ?
C11 C12 C13 C14 -58.5(3) . . . . ?
C32 C31 C36 F36 179.33(19) . . . . ?
C32 C31 C36 C35 -0.4(3) . . . . ?
C32 C31 B1 O1 126.7(2) . . . . ?
C32 C31 B1 C41 -119.0(2) . . . . ?
C32 C31 B1 C1 2.5(3) . . . . ?
C32 C33 C34 F34 179.2(2) . . . . ?
C32 C33 C34 C35 -0.7(4) . . . . ?
C22 C21 C2 C1 2.4(4) . . . . ?
C22 C21 C26 C25 -2.5(4) . . . . ?
C17 C11 C12 C13 -69.2(3) . . . . ?
C15 N1 C11 C17 73.3(2) . . . . ?
C15 N1 C11 C16 -166.35(17) . . . . ?
C15 N1 C11 C12 -50.1(2) . . . . ?
C15 C14 C13 C12 58.7(3) . . . . ?
C16 C11 C12 C13 167.9(2) . . . . ?
C36 C31 C32 F32 -179.24(19) . . . . ?
C36 C31 C32 C33 0.6(3) . . . . ?
C36 C31 B1 O1 -54.9(2) . . . . ?
C36 C31 B1 C41 59.4(2) . . . . ?
C36 C31 B1 C1 -179.06(19) . . . . ?
C34 C33 C32 F32 179.8(2) . . . . ?
C34 C33 C32 C31 -0.1(4) . . . . ?
C26 C21 C2 C1 -175.8(2) . . . . ?
C26 C21 C22 C23 2.2(3) . . . . ?
C18 C15 C14 C13 -169.1(2) . . . . ?
C23 C24 C25 C26 0.6(4) . . . . ?
C25 C24 C23 C22 -0.9(4) . . . . ?
C19 C15 C14 C13 69.0(3) . . . . ?
B1 O1 N1 C11 -119.29(17) . . . . ?
B1 O1 N1 C15 108.45(18) . . . . ?
B1 C41 C42 F42 1.9(3) . . . . ?
B1 C41 C42 C43 -177.2(2) . . . . ?
B1 C41 C46 F46 -0.6(3) . . . . ?
B1 C41 C46 C45 178.7(2) . . . . ?
B1 C31 C32 F32 -0.7(3) . . . . ?
B1 C31 C32 C33 179.1(2) . . . . ?
B1 C31 C36 F36 0.7(3) . . . . ?
B1 C31 C36 C35 -179.0(2) . . . . ?
