#------------------------------------------------------------------------------
#$Date: 2021-01-07 05:35:36 +0100 (jue 07 de ene de 2021) $
#$Revision: 260619 $
#$URL: svn://www.crystallography.net/cod/cif/7/12/71/7127157.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_7127157
loop_
_publ_author_name
'Škoch, Karel'
'Daniliuc, Constantin G.'
'Kehr, Gerald'
'Erker, Gerhard'
_publ_section_title
;
 Using the FpXylBH₂•SMe₂ reagent for the
 regioselective synthesis of cyclic bis(alkenyl)boranes.
;
_journal_issue                   81
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              12178
_journal_page_last               12181
_journal_paper_doi               10.1039/d0cc05230b
_journal_volume                  56
_journal_year                    2020
_chemical_formula_sum            'C35 H34 B F6 N'
_chemical_formula_weight         593.44
_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   geom
_audit_creation_method           'APEX3 v2019.1-0'
_audit_update_record
;
2020-07-16 deposited with the CCDC.	2020-09-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.1290(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.3110(3)
_cell_length_b                   14.3855(5)
_cell_length_c                   21.2243(7)
_cell_measurement_reflns_used    9547
_cell_measurement_temperature    100.(2)
_cell_measurement_theta_max      26.7331
_cell_measurement_theta_min      2.4266
_cell_volume                     3065.89(17)
_computing_cell_refinement       'SAINT V8.40A (Bruker Nano, Inc., 2019)'
_computing_data_collection       'APEX3 v2019.1-0'
_computing_data_reduction        'SAINT V8.40A (Bruker Nano, Inc., 2019)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 958)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100.(2)
_diffrn_detector_area_resol_mean 7.3910
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker D8 Venture PHOTON III Diffractometer'
_diffrn_measurement_method       'phi / omega scans'
_diffrn_radiation_monochromator  'MX mirror'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0408
_diffrn_reflns_av_unetI/netI     0.0205
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            55787
_diffrn_reflns_theta_full        26.74
_diffrn_reflns_theta_max         26.74
_diffrn_reflns_theta_min         2.03
_diffrn_source                   'Mo Ims'
_diffrn_source_type              'micro focus tube'
_exptl_absorpt_coefficient_mu    0.099
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.91
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 Bruker AXS area detector scaling and absorption correction.
Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.286
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1240
_exptl_crystal_size_max          0.278
_exptl_crystal_size_mid          0.157
_exptl_crystal_size_min          0.084
_refine_diff_density_max         0.347
_refine_diff_density_min         -0.213
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     394
_refine_ls_number_reflns         6498
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0461
_refine_ls_R_factor_gt           0.0393
_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)+(0.0570P)²+1.2039P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1032
_refine_ls_wR_factor_ref         0.1091
_reflns_number_gt                5553
_reflns_number_total             6498
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0cc05230b2.cif
_cod_data_source_block           erk9862
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-Scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7127153--7127160.cif.
;
_cod_database_code               7127157
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_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
B B1 0.34390(13) 0.36704(9) 0.35599(6) 0.0159(3) Uani d . . . 1 . .
N N51 0.37128(10) 0.47872(7) 0.35147(5) 0.0173(2) Uani d . . . 1 . .
C C1 0.17318(12) 0.28522(8) 0.26166(6) 0.0187(2) Uani d . . . 1 . .
H H1 0.113293 0.297051 0.288763 0.022 Uiso calc U . R 1 . .
C C2 0.28946(12) 0.33134(8) 0.28126(6) 0.0171(2) Uani d . . . 1 . .
C C4 0.49140(12) 0.31871(8) 0.37763(6) 0.0161(2) Uani d . . . 1 . .
C C3 0.52572(12) 0.26322(8) 0.42991(6) 0.0165(2) Uani d . . . 1 . .
H H3 0.469769 0.271928 0.45935 0.02 Uiso calc U . R 1 . .
C C11 0.38325(12) 0.35276(8) 0.23921(6) 0.0178(2) Uani d . . . 1 . .
C C12 0.33523(13) 0.38068(9) 0.17585(6) 0.0216(3) Uani d . . . 1 . .
H H12 0.241777 0.380744 0.158572 0.026 Uiso calc U . R 1 . .
C C13 0.42033(14) 0.40906(9) 0.13606(6) 0.0242(3) Uani d . . . 1 . .
H H13 0.384096 0.425117 0.092171 0.029 Uiso calc U . R 1 . .
C C14 0.55460(14) 0.41353(9) 0.16036(6) 0.0236(3) Uani d . . . 1 . .
H H14 0.611509 0.431627 0.133047 0.028 Uiso calc U . R 1 . .
C C15 0.60981(13) 0.39135(8) 0.22614(6) 0.0205(3) Uani d . . . 1 . .
C C16 0.74821(13) 0.40226(9) 0.25294(7) 0.0242(3) Uani d . . . 1 . .
H H16 0.8058 0.419942 0.225866 0.029 Uiso calc U . R 1 . .
C C17 0.79911(13) 0.38751(9) 0.31740(7) 0.0248(3) Uani d . . . 1 . .
H H17 0.891522 0.396138 0.335203 0.03 Uiso calc U . R 1 . .
C C18 0.71417(13) 0.35941(9) 0.35758(6) 0.0210(3) Uani d . . . 1 . .
H H18 0.750224 0.352532 0.402683 0.025 Uiso calc U . R 1 . .
C C19 0.58015(12) 0.34156(8) 0.33339(6) 0.0173(2) Uani d . . . 1 . .
C C20 0.52405(12) 0.36002(8) 0.26627(6) 0.0176(2) Uani d . . . 1 . .
C C21 0.11472(13) 0.21863(9) 0.20645(6) 0.0218(3) Uani d . . . 1 . .
C C22 0.05811(14) 0.13681(10) 0.23904(7) 0.0286(3) Uani d . . . 1 . .
H H22A 0.130757 0.10586 0.269658 0.043 Uiso calc U . R 1 . .
H H22B 0.014869 0.092294 0.205932 0.043 Uiso calc U . R 1 . .
H H22C -0.007185 0.160386 0.262205 0.043 Uiso calc U . R 1 . .
C C23 -0.00158(14) 0.26437(11) 0.15816(7) 0.0300(3) Uani d . . . 1 . .
H H23A -0.067724 0.286754 0.181234 0.045 Uiso calc U . R 1 . .
H H23B -0.042978 0.218707 0.125475 0.045 Uiso calc U . R 1 . .
H H23C 0.031816 0.316825 0.136972 0.045 Uiso calc U . R 1 . .
C C24 0.21535(14) 0.17692(10) 0.17104(7) 0.0267(3) Uani d . . . 1 . .
H H24A 0.240389 0.224008 0.142606 0.04 Uiso calc U . R 1 . .
H H24B 0.175058 0.12356 0.145132 0.04 Uiso calc U . R 1 . .
H H24C 0.294855 0.156569 0.202764 0.04 Uiso calc U . R 1 . .
C C31 0.63270(12) 0.18974(8) 0.45336(6) 0.0185(2) Uani d . . . 1 . .
C C32 0.55793(13) 0.10793(9) 0.47627(6) 0.0225(3) Uani d . . . 1 . .
H H32A 0.513376 0.129731 0.509679 0.034 Uiso calc U . R 1 . .
H H32B 0.621533 0.058795 0.494132 0.034 Uiso calc U . R 1 . .
H H32C 0.491455 0.083344 0.439516 0.034 Uiso calc U . R 1 . .
C C33 0.73573(13) 0.22590(10) 0.51269(7) 0.0255(3) Uani d . . . 1 . .
H H33A 0.788147 0.275892 0.499261 0.038 Uiso calc U . R 1 . .
H H33B 0.79508 0.17501 0.531637 0.038 Uiso calc U . R 1 . .
H H33C 0.689463 0.249789 0.544873 0.038 Uiso calc U . R 1 . .
C C34 0.70227(13) 0.15128(9) 0.40212(6) 0.0229(3) Uani d . . . 1 . .
H H34A 0.635461 0.136596 0.362594 0.034 Uiso calc U . R 1 . .
H H34B 0.751504 0.094767 0.418613 0.034 Uiso calc U . R 1 . .
H H34C 0.764248 0.197928 0.39245 0.034 Uiso calc U . R 1 . .
C C41 0.24632(12) 0.33452(8) 0.40365(6) 0.0168(2) Uani d . . . 1 . .
C C42 0.18239(12) 0.38143(9) 0.44648(6) 0.0194(3) Uani d . . . 1 . .
C C43 0.10480(14) 0.33526(10) 0.48346(6) 0.0251(3) Uani d . . . 1 . .
H H43 0.064143 0.370044 0.511796 0.03 Uiso calc U . R 1 . .
C C44 0.08703(13) 0.24049(10) 0.47913(7) 0.0260(3) Uani d . . . 1 . .
H H44 0.033911 0.209503 0.503781 0.031 Uiso calc U . R 1 . .
C C45 0.14879(12) 0.19126(9) 0.43778(6) 0.0212(3) Uani d . . . 1 . .
C C46 0.22598(12) 0.23692(9) 0.40195(6) 0.0183(2) Uani d . . . 1 . .
H H46 0.267685 0.200835 0.374674 0.022 Uiso calc U . R 1 . .
C C47 0.19396(13) 0.48525(9) 0.45615(6) 0.0229(3) Uani d . . . 1 . .
C C48 0.12763(13) 0.08791(10) 0.43168(7) 0.0259(3) Uani d . . . 1 . .
C C52 0.29573(13) 0.53203(9) 0.30502(6) 0.0227(3) Uani d . . . 1 . .
H H52 0.220111 0.505371 0.276747 0.027 Uiso calc U . R 1 . .
C C53 0.32550(15) 0.62448(9) 0.29748(7) 0.0280(3) Uani d . . . 1 . .
H H53 0.271186 0.660713 0.264278 0.034 Uiso calc U . R 1 . .
C C54 0.43518(15) 0.66375(9) 0.33875(7) 0.0287(3) Uani d . . . 1 . .
H H54 0.457271 0.727122 0.334184 0.034 Uiso calc U . R 1 . .
C C55 0.51229(14) 0.60922(9) 0.38684(7) 0.0254(3) Uani d . . . 1 . .
H H55 0.58716 0.634875 0.416226 0.03 Uiso calc U . R 1 . .
C C56 0.47848(13) 0.51704(9) 0.39132(6) 0.0202(3) Uani d . . . 1 . .
H H56 0.532632 0.479286 0.423601 0.024 Uiso calc U . R 1 . .
F F1 0.32093(8) 0.51407(6) 0.47502(4) 0.02799(19) Uani d . . . 1 . .
F F2 0.13982(9) 0.53303(5) 0.40205(4) 0.0321(2) Uani d . . . 1 . .
F F3 0.13345(9) 0.51632(6) 0.50181(5) 0.0360(2) Uani d . . . 1 . .
F F4 0.00628(9) 0.06597(6) 0.39672(5) 0.0425(2) Uani d . . . 1 . .
F F5 0.13917(11) 0.04682(6) 0.48945(5) 0.0454(3) Uani d . . . 1 . .
F F6 0.21432(8) 0.04502(5) 0.40297(5) 0.0329(2) Uani d . . . 1 . .
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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N51 B1 C2 . . 106.03(9) ?
N51 B1 C4 . . 105.72(9) ?
C2 B1 C4 . . 103.29(9) ?
N51 B1 C41 . . 116.85(10) ?
C2 B1 C41 . . 112.47(10) ?
C4 B1 C41 . . 111.37(10) ?
C56 N51 C52 . . 118.78(11) ?
C56 N51 B1 . . 119.49(10) ?
C52 N51 B1 . . 121.47(10) ?
C2 C1 C21 . . 135.43(11) ?
C2 C1 H1 . . 112.3 ?
C21 C1 H1 . . 112.3 ?
C1 C2 C11 . . 124.67(11) ?
C1 C2 B1 . . 122.44(11) ?
C11 C2 B1 . . 112.86(10) ?
C3 C4 C19 . . 124.47(11) ?
C3 C4 B1 . . 122.35(11) ?
C19 C4 B1 . . 113.17(10) ?
C4 C3 C31 . . 135.52(11) ?
C4 C3 H3 . . 112.2 ?
C31 C3 H3 . . 112.2 ?
C12 C11 C20 . . 118.23(11) ?
C12 C11 C2 . . 120.33(11) ?
C20 C11 C2 . . 120.63(11) ?
C11 C12 C13 . . 122.19(12) ?
C11 C12 H12 . . 118.9 ?
C13 C12 H12 . . 118.9 ?
C14 C13 C12 . . 120.23(12) ?
C14 C13 H13 . . 119.9 ?
C12 C13 H13 . . 119.9 ?
C13 C14 C15 . . 120.46(12) ?
C13 C14 H14 . . 119.8 ?
C15 C14 H14 . . 119.8 ?
C14 C15 C16 . . 120.76(12) ?
C14 C15 C20 . . 119.46(12) ?
C16 C15 C20 . . 119.76(12) ?
C17 C16 C15 . . 120.44(12) ?
C17 C16 H16 . . 119.8 ?
C15 C16 H16 . . 119.8 ?
C16 C17 C18 . . 119.94(12) ?
C16 C17 H17 . . 120.0 ?
C18 C17 H17 . . 120.0 ?
C19 C18 C17 . . 122.17(12) ?
C19 C18 H18 . . 118.9 ?
C17 C18 H18 . . 118.9 ?
C18 C19 C20 . . 118.50(11) ?
C18 C19 C4 . . 120.78(11) ?
C20 C19 C4 . . 119.98(11) ?
C15 C20 C19 . . 118.96(11) ?
C15 C20 C11 . . 119.25(11) ?
C19 C20 C11 . . 121.70(11) ?
C1 C21 C24 . . 115.33(11) ?
C1 C21 C23 . . 110.81(11) ?
C24 C21 C23 . . 110.64(11) ?
C1 C21 C22 . . 104.93(10) ?
C24 C21 C22 . . 106.71(11) ?
C23 C21 C22 . . 107.93(11) ?
C21 C22 H22A . . 109.5 ?
C21 C22 H22B . . 109.5 ?
H22A C22 H22B . . 109.5 ?
C21 C22 H22C . . 109.5 ?
H22A C22 H22C . . 109.5 ?
H22B C22 H22C . . 109.5 ?
C21 C23 H23A . . 109.5 ?
C21 C23 H23B . . 109.5 ?
H23A C23 H23B . . 109.5 ?
C21 C23 H23C . . 109.5 ?
H23A C23 H23C . . 109.5 ?
H23B C23 H23C . . 109.5 ?
C21 C24 H24A . . 109.5 ?
C21 C24 H24B . . 109.5 ?
H24A C24 H24B . . 109.5 ?
C21 C24 H24C . . 109.5 ?
H24A C24 H24C . . 109.5 ?
H24B C24 H24C . . 109.5 ?
C3 C31 C34 . . 115.95(10) ?
C3 C31 C33 . . 110.20(10) ?
C34 C31 C33 . . 110.73(10) ?
C3 C31 C32 . . 104.76(10) ?
C34 C31 C32 . . 107.17(10) ?
C33 C31 C32 . . 107.50(10) ?
C31 C32 H32A . . 109.5 ?
C31 C32 H32B . . 109.5 ?
H32A C32 H32B . . 109.5 ?
C31 C32 H32C . . 109.5 ?
H32A C32 H32C . . 109.5 ?
H32B C32 H32C . . 109.5 ?
C31 C33 H33A . . 109.5 ?
C31 C33 H33B . . 109.5 ?
H33A C33 H33B . . 109.5 ?
C31 C33 H33C . . 109.5 ?
H33A C33 H33C . . 109.5 ?
H33B C33 H33C . . 109.5 ?
C31 C34 H34A . . 109.5 ?
C31 C34 H34B . . 109.5 ?
H34A C34 H34B . . 109.5 ?
C31 C34 H34C . . 109.5 ?
H34A C34 H34C . . 109.5 ?
H34B C34 H34C . . 109.5 ?
C42 C41 C46 . . 113.70(11) ?
C42 C41 B1 . . 134.41(11) ?
C46 C41 B1 . . 111.87(10) ?
C43 C42 C41 . . 122.79(12) ?
C43 C42 C47 . . 115.37(11) ?
C41 C42 C47 . . 121.83(11) ?
C44 C43 C42 . . 120.94(12) ?
C44 C43 H43 . . 119.5 ?
C42 C43 H43 . . 119.5 ?
C43 C44 C45 . . 118.29(12) ?
C43 C44 H44 . . 120.9 ?
C45 C44 H44 . . 120.9 ?
C46 C45 C44 . . 120.53(12) ?
C46 C45 C48 . . 120.78(12) ?
C44 C45 C48 . . 118.67(12) ?
C45 C46 C41 . . 123.74(11) ?
C45 C46 H46 . . 118.1 ?
C41 C46 H46 . . 118.1 ?
F3 C47 F1 . . 105.25(10) ?
F3 C47 F2 . . 105.96(11) ?
F1 C47 F2 . . 106.48(11) ?
F3 C47 C42 . . 113.12(11) ?
F1 C47 C42 . . 112.79(11) ?
F2 C47 C42 . . 112.63(11) ?
F4 C48 F6 . . 105.96(12) ?
F4 C48 F5 . . 106.27(11) ?
F6 C48 F5 . . 106.41(11) ?
F4 C48 C45 . . 112.31(11) ?
F6 C48 C45 . . 113.29(11) ?
F5 C48 C45 . . 112.08(12) ?
N51 C52 C53 . . 121.69(13) ?
N51 C52 H52 . . 119.2 ?
C53 C52 H52 . . 119.2 ?
C52 C53 C54 . . 119.37(13) ?
C52 C53 H53 . . 120.3 ?
C54 C53 H53 . . 120.3 ?
C53 C54 C55 . . 119.00(12) ?
C53 C54 H54 . . 120.5 ?
C55 C54 H54 . . 120.5 ?
C56 C55 C54 . . 118.88(13) ?
C56 C55 H55 . . 120.6 ?
C54 C55 H55 . . 120.6 ?
N51 C56 C55 . . 122.27(12) ?
N51 C56 H56 . . 118.9 ?
C55 C56 H56 . . 118.9 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
B1 N51 . 1.6378(16) ?
B1 C2 . 1.6401(17) ?
B1 C4 . 1.6401(17) ?
B1 C41 . 1.6482(17) ?
N51 C56 . 1.3476(16) ?
N51 C52 . 1.3483(16) ?
C1 C2 . 1.3506(17) ?
C1 C21 . 1.5275(17) ?
C1 H1 . 0.95 ?
C2 C11 . 1.4895(17) ?
C4 C3 . 1.3474(17) ?
C4 C19 . 1.4891(16) ?
C3 C31 . 1.5273(16) ?
C3 H3 . 0.95 ?
C11 C12 . 1.3829(18) ?
C11 C20 . 1.4386(18) ?
C12 C13 . 1.4094(18) ?
C12 H12 . 0.95 ?
C13 C14 . 1.365(2) ?
C13 H13 . 0.95 ?
C14 C15 . 1.4191(19) ?
C14 H14 . 0.95 ?
C15 C16 . 1.4199(19) ?
C15 C20 . 1.4328(17) ?
C16 C17 . 1.366(2) ?
C16 H16 . 0.95 ?
C17 C18 . 1.4132(18) ?
C17 H17 . 0.95 ?
C18 C19 . 1.3845(17) ?
C18 H18 . 0.95 ?
C19 C20 . 1.4353(17) ?
C21 C24 . 1.5349(18) ?
C21 C23 . 1.5373(18) ?
C21 C22 . 1.5452(18) ?
C22 H22A . 0.98 ?
C22 H22B . 0.98 ?
C22 H22C . 0.98 ?
C23 H23A . 0.98 ?
C23 H23B . 0.98 ?
C23 H23C . 0.98 ?
C24 H24A . 0.98 ?
C24 H24B . 0.98 ?
C24 H24C . 0.98 ?
C31 C34 . 1.5356(17) ?
C31 C33 . 1.5417(17) ?
C31 C32 . 1.5447(17) ?
C32 H32A . 0.98 ?
C32 H32B . 0.98 ?
C32 H32C . 0.98 ?
C33 H33A . 0.98 ?
C33 H33B . 0.98 ?
C33 H33C . 0.98 ?
C34 H34A . 0.98 ?
C34 H34B . 0.98 ?
C34 H34C . 0.98 ?
C41 C42 . 1.4101(17) ?
C41 C46 . 1.4189(17) ?
C42 C43 . 1.4080(18) ?
C42 C47 . 1.5085(18) ?
C43 C44 . 1.376(2) ?
C43 H43 . 0.95 ?
C44 C45 . 1.3897(18) ?
C44 H44 . 0.95 ?
C45 C46 . 1.3851(17) ?
C45 C48 . 1.5039(18) ?
C46 H46 . 0.95 ?
C47 F3 . 1.3427(15) ?
C47 F1 . 1.3447(15) ?
C47 F2 . 1.3460(16) ?
C48 F4 . 1.3394(16) ?
C48 F6 . 1.3411(15) ?
C48 F5 . 1.3418(16) ?
C52 C53 . 1.3823(19) ?
C52 H52 . 0.95 ?
C53 C54 . 1.384(2) ?
C53 H53 . 0.95 ?
C54 C55 . 1.386(2) ?
C54 H54 . 0.95 ?
C55 C56 . 1.3799(18) ?
C55 H55 . 0.95 ?
C56 H56 . 0.95 ?
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C2 B1 N51 C56 . . . . -141.06(11) ?
C4 B1 N51 C56 . . . . -31.83(14) ?
C41 B1 N51 C56 . . . . 92.70(13) ?
C2 B1 N51 C52 . . . . 33.04(14) ?
C4 B1 N51 C52 . . . . 142.27(11) ?
C41 B1 N51 C52 . . . . -93.20(13) ?
C21 C1 C2 C11 . . . . 21.2(2) ?
C21 C1 C2 B1 . . . . -156.90(13) ?
N51 B1 C2 C1 . . . . -125.28(12) ?
C4 B1 C2 C1 . . . . 123.76(12) ?
C41 B1 C2 C1 . . . . 3.58(16) ?
N51 B1 C2 C11 . . . . 56.46(12) ?
C4 B1 C2 C11 . . . . -54.50(12) ?
C41 B1 C2 C11 . . . . -174.68(10) ?
N51 B1 C4 C3 . . . . 125.12(12) ?
C2 B1 C4 C3 . . . . -123.70(12) ?
C41 B1 C4 C3 . . . . -2.76(16) ?
N51 B1 C4 C19 . . . . -55.68(12) ?
C2 B1 C4 C19 . . . . 55.50(12) ?
C41 B1 C4 C19 . . . . 176.44(9) ?
C19 C4 C3 C31 . . . . -18.6(2) ?
B1 C4 C3 C31 . . . . 160.53(13) ?
C1 C2 C11 C12 . . . . 40.39(18) ?
B1 C2 C11 C12 . . . . -141.40(11) ?
C1 C2 C11 C20 . . . . -150.10(12) ?
B1 C2 C11 C20 . . . . 28.11(15) ?
C20 C11 C12 C13 . . . . 4.84(18) ?
C2 C11 C12 C13 . . . . 174.60(11) ?
C11 C12 C13 C14 . . . . -2.8(2) ?
C12 C13 C14 C15 . . . . -1.14(19) ?
C13 C14 C15 C16 . . . . -175.44(12) ?
C13 C14 C15 C20 . . . . 2.85(18) ?
C14 C15 C16 C17 . . . . 175.05(12) ?
C20 C15 C16 C17 . . . . -3.24(19) ?
C15 C16 C17 C18 . . . . 1.3(2) ?
C16 C17 C18 C19 . . . . 3.2(2) ?
C17 C18 C19 C20 . . . . -5.44(18) ?
C17 C18 C19 C4 . . . . -175.56(11) ?
C3 C4 C19 C18 . . . . -40.50(17) ?
B1 C4 C19 C18 . . . . 140.32(11) ?
C3 C4 C19 C20 . . . . 149.53(12) ?
B1 C4 C19 C20 . . . . -29.66(15) ?
C14 C15 C20 C19 . . . . -177.39(11) ?
C16 C15 C20 C19 . . . . 0.92(17) ?
C14 C15 C20 C11 . . . . -0.76(17) ?
C16 C15 C20 C11 . . . . 177.55(11) ?
C18 C19 C20 C15 . . . . 3.30(17) ?
C4 C19 C20 C15 . . . . 173.50(10) ?
C18 C19 C20 C11 . . . . -173.24(11) ?
C4 C19 C20 C11 . . . . -3.04(17) ?
C12 C11 C20 C15 . . . . -2.98(17) ?
C2 C11 C20 C15 . . . . -172.71(10) ?
C12 C11 C20 C19 . . . . 173.55(11) ?
C2 C11 C20 C19 . . . . 3.83(17) ?
C2 C1 C21 C24 . . . . 14.7(2) ?
C2 C1 C21 C23 . . . . -111.97(16) ?
C2 C1 C21 C22 . . . . 131.79(15) ?
C4 C3 C31 C34 . . . . -16.3(2) ?
C4 C3 C31 C33 . . . . 110.45(16) ?
C4 C3 C31 C32 . . . . -134.19(15) ?
N51 B1 C41 C42 . . . . -4.14(19) ?
C2 B1 C41 C42 . . . . -127.12(14) ?
C4 B1 C41 C42 . . . . 117.47(14) ?
N51 B1 C41 C46 . . . . 177.90(10) ?
C2 B1 C41 C46 . . . . 54.92(13) ?
C4 B1 C41 C46 . . . . -60.49(13) ?
C46 C41 C42 C43 . . . . -0.56(17) ?
B1 C41 C42 C43 . . . . -178.49(12) ?
C46 C41 C42 C47 . . . . 178.85(11) ?
B1 C41 C42 C47 . . . . 0.9(2) ?
C41 C42 C43 C44 . . . . -0.3(2) ?
C47 C42 C43 C44 . . . . -179.77(12) ?
C42 C43 C44 C45 . . . . 0.6(2) ?
C43 C44 C45 C46 . . . . -0.1(2) ?
C43 C44 C45 C48 . . . . -178.74(12) ?
C44 C45 C46 C41 . . . . -0.90(19) ?
C48 C45 C46 C41 . . . . 177.75(12) ?
C42 C41 C46 C45 . . . . 1.16(17) ?
B1 C41 C46 C45 . . . . 179.57(11) ?
C43 C42 C47 F3 . . . . 3.52(16) ?
C41 C42 C47 F3 . . . . -175.93(11) ?
C43 C42 C47 F1 . . . . 122.82(12) ?
C41 C42 C47 F1 . . . . -56.63(16) ?
C43 C42 C47 F2 . . . . -116.61(13) ?
C41 C42 C47 F2 . . . . 63.94(16) ?
C46 C45 C48 F4 . . . . -104.15(14) ?
C44 C45 C48 F4 . . . . 74.52(16) ?
C46 C45 C48 F6 . . . . 15.87(18) ?
C44 C45 C48 F6 . . . . -165.46(12) ?
C46 C45 C48 F5 . . . . 136.30(13) ?
C44 C45 C48 F5 . . . . -45.03(17) ?
C56 N51 C52 C53 . . . . -0.08(19) ?
B1 N51 C52 C53 . . . . -174.22(12) ?
N51 C52 C53 C54 . . . . -0.3(2) ?
C52 C53 C54 C55 . . . . -0.2(2) ?
C53 C54 C55 C56 . . . . 1.1(2) ?
C52 N51 C56 C55 . . . . 1.04(18) ?
B1 N51 C56 C55 . . . . 175.29(11) ?
C54 C55 C56 N51 . . . . -1.5(2) ?
