#------------------------------------------------------------------------------
#$Date: 2021-01-20 02:02:28 +0200 (Wed, 20 Jan 2021) $
#$Revision: 261060 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/55/4135528.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_4135528
loop_
_publ_author_name
'Li, Jun'
'Daniliuc, Constantin G.'
'Kartha, Kalathil K.'
'Fernández, Gustavo'
'Kehr, Gerald'
'Erker, Gerhard'
_publ_section_title
;
 Introducing the Dihydro-1,3-azaboroles: Convenient Entry by a
 Three-Component Reaction, Synthetic and Photophysical Application
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.0c12236
_journal_year                    2021
_chemical_formula_sum            'C25 H20 B F9 S'
_chemical_formula_weight         534.28
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           'APEX3 v2016.1-0'
_cell_angle_alpha                90
_cell_angle_beta                 104.279(2)
_cell_angle_gamma                90
_cell_formula_units_Z            12
_cell_length_a                   28.1571(16)
_cell_length_b                   9.6190(5)
_cell_length_c                   28.4643(16)
_cell_measurement_reflns_used    9813
_cell_measurement_temperature    100.(2)
_cell_measurement_theta_max      27.4121
_cell_measurement_theta_min      2.3444
_cell_volume                     7471.2(7)
_computing_cell_refinement       'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_data_collection
;

APEX3 v2016.1-0 (Bruker AXS Inc., 2016)
;
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_molecular_graphics    'XP (Sheldrick, 2014)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100.(2)
_diffrn_detector_area_resol_mean 7.3910
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 Venture PHOTON 100 CMOS'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_monochromator  'MX mirror'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1017
_diffrn_reflns_av_unetI/netI     0.0478
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            157467
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.18
_diffrn_source                   'Mo ImS'
_diffrn_source_type              'micro focus tube'
_exptl_absorpt_coefficient_mu    0.209
_exptl_absorpt_correction_T_max  0.97
_exptl_absorpt_correction_T_min  0.83
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Bruker AXS (2014). SADABS, Version 2014/5, Bruker AXS Inc., Madison, Wisconsin,
USA.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.425
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3264
_exptl_crystal_size_max          0.519
_exptl_crystal_size_mid          0.189
_exptl_crystal_size_min          0.158
_refine_diff_density_max         0.440
_refine_diff_density_min         -0.390
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.131
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1112
_refine_ls_number_reflns         17139
_refine_ls_number_restraints     322
_refine_ls_restrained_S_all      1.216
_refine_ls_R_factor_all          0.0954
_refine_ls_R_factor_gt           0.0698
_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)+(0.0436P)²+8.1134P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1338
_refine_ls_wR_factor_ref         0.1442
_reflns_number_gt                13066
_reflns_number_total             17139
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja0c12236_si_002.cif
_cod_data_source_block           erk9531
_cod_database_code               4135528
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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
S S1A 0.69828(2) 0.85748(7) 0.09983(2) 0.02358(14) Uani d . . . 1.0 . .
B B1A 0.63584(10) 0.7729(3) 0.11126(10) 0.0193(6) Uani d . . . 1.0 . .
H H1 0.6199(10) 0.873(3) 0.1199(10) 0.027(8) Uiso d . . . 1.0 . .
C C1A 0.62514(9) 0.5431(3) 0.15328(9) 0.0200(5) Uani d . . . 1.0 . .
H H1A 0.6065 0.5209 0.1216 0.024 Uiso calc U . R 1.0 . .
C C2A 0.64647(9) 0.6685(3) 0.15646(9) 0.0187(5) Uani d . . . 1.0 . .
C C3A 0.71342(12) 0.9942(3) 0.14412(11) 0.0327(7) Uani d . . . 1.0 . .
H H301 0.7365 1.0586 0.1349 0.049 Uiso calc U . R 1.0 . .
H H302 0.7284 0.954 0.176 0.049 Uiso calc U . R 1.0 . .
H H303 0.6836 1.0445 0.1456 0.049 Uiso calc U . R 1.0 . .
C C4A 0.67312(12) 0.9605(3) 0.04691(11) 0.0364(7) Uani d . . . 1.0 . .
H H401 0.6439 1.0093 0.051 0.055 Uiso calc U . R 1.0 . .
H H402 0.6642 0.8999 0.0184 0.055 Uiso calc U . R 1.0 . .
H H403 0.6975 1.0285 0.0424 0.055 Uiso calc U . R 1.0 . .
C C11A 0.62486(9) 0.4326(3) 0.18926(9) 0.0186(5) Uani d . . . 1.0 . .
C C12A 0.64003(9) 0.4476(3) 0.23983(9) 0.0221(5) Uani d . . . 1.0 . .
H H12A 0.653 0.534 0.2534 0.026 Uiso calc U . R 1.0 . .
C C13A 0.63624(10) 0.3372(3) 0.27020(9) 0.0242(6) Uani d . . . 1.0 . .
H H13A 0.6468 0.3486 0.3043 0.029 Uiso calc U . R 1.0 . .
C C14A 0.61716(10) 0.2104(3) 0.25109(10) 0.0249(6) Uani d . . . 1.0 . .
H H14A 0.6141 0.1361 0.2721 0.03 Uiso calc U . R 1.0 . .
C C15A 0.60259(9) 0.1923(3) 0.20148(10) 0.0234(5) Uani d . . . 1.0 . .
H H15A 0.5899 0.1054 0.1882 0.028 Uiso calc U . R 1.0 . .
C C16A 0.60666(9) 0.3025(3) 0.17116(9) 0.0213(5) Uani d . . . 1.0 . .
H H16A 0.5968 0.2893 0.1371 0.026 Uiso calc U . R 1.0 . .
C C21A 0.67872(9) 0.7227(2) 0.20238(9) 0.0173(5) Uani d . . . 1.0 . .
C C22A 0.72683(9) 0.6757(3) 0.21849(9) 0.0218(5) Uani d . . . 1.0 . .
H H22A 0.739 0.6079 0.2002 0.026 Uiso calc U . R 1.0 . .
C C23A 0.75722(10) 0.7269(3) 0.26102(9) 0.0243(6) Uani d . . . 1.0 . .
H H23A 0.7897 0.6926 0.2718 0.029 Uiso calc U . R 1.0 . .
C C24A 0.74055(10) 0.8267(3) 0.28758(9) 0.0265(6) Uani d . . . 1.0 . .
H H24A 0.7612 0.8608 0.3169 0.032 Uiso calc U . R 1.0 . .
C C25A 0.69333(11) 0.8771(3) 0.27116(9) 0.0276(6) Uani d . . . 1.0 . .
H H25A 0.682 0.948 0.2889 0.033 Uiso calc U . R 1.0 . .
C C26A 0.66246(10) 0.8257(3) 0.22926(9) 0.0228(5) Uani d . . . 1.0 . .
H H26A 0.63 0.8606 0.2187 0.027 Uiso calc U . R 1.0 . .
C C31A 0.60697(9) 0.7078(3) 0.05910(9) 0.0200(5) Uani d . . . 1.0 . .
C C32A 0.62439(9) 0.6017(3) 0.03347(9) 0.0202(5) Uani d . . . 1.0 . .
C C33A 0.59914(10) 0.5578(3) -0.01259(10) 0.0258(6) Uani d . . . 1.0 . .
H H33A 0.6123 0.486 -0.0285 0.031 Uiso calc U . R 1.0 . .
C C34A 0.55500(10) 0.6184(3) -0.03516(10) 0.0290(6) Uani d . . . 1.0 . .
C C35A 0.53506(10) 0.7180(3) -0.01096(10) 0.0299(6) Uani d . . . 1.0 . .
H H35A 0.5042 0.7578 -0.0259 0.036 Uiso calc U . R 1.0 . .
C C36A 0.56001(10) 0.7603(3) 0.03527(9) 0.0251(6) Uani d . . . 1.0 . .
C C37A 0.67040(10) 0.5161(3) 0.05205(9) 0.0239(6) Uani d . . . 1.0 . .
F F1A 0.70184(5) 0.56011(17) 0.09206(5) 0.0278(3) Uani d . . . 1.0 . .
F F2A 0.65860(7) 0.38501(17) 0.06168(7) 0.0420(5) Uani d . . . 1.0 . .
F F3A 0.69612(6) 0.5045(2) 0.01852(6) 0.0430(5) Uani d . . . 1.0 . .
C C38A 0.52797(11) 0.5744(4) -0.08522(11) 0.0418(8) Uani d . . . 1.0 . .
F F4A 0.55259(8) 0.4827(3) -0.10515(7) 0.0667(7) Uani d . . . 1.0 . .
F F5A 0.51842(8) 0.6822(3) -0.11552(7) 0.0608(6) Uani d . . . 1.0 . .
F F6A 0.48477(8) 0.5196(3) -0.08539(8) 0.0723(8) Uani d . . . 1.0 . .
C C39A 0.53346(11) 0.8641(4) 0.05989(10) 0.0346(7) Uani d . . . 1.0 . .
F F7A 0.48647(6) 0.8804(2) 0.03498(7) 0.0526(6) Uani d . . . 1.0 . .
F F8A 0.55312(7) 0.99284(19) 0.06339(6) 0.0415(4) Uani d . . . 1.0 . .
F F9A 0.53183(6) 0.8242(2) 0.10437(6) 0.0394(4) Uani d . . . 1.0 . .
S S1B 0.52597(2) 0.55388(7) 0.28145(2) 0.02511(15) Uani d . . . 1.0 . .
B B1B 0.46163(10) 0.6407(3) 0.28626(10) 0.0201(6) Uani d . . . 1.0 . .
H H2 0.4451(9) 0.540(3) 0.2946(9) 0.011(6) Uiso d . . . 1.0 . .
C C1B 0.44869(9) 0.8722(3) 0.32659(10) 0.0240(6) Uani d . . . 1.0 . .
H H1B 0.4312 0.8944 0.2945 0.029 Uiso calc U . R 1.0 . .
C C2B 0.47009(9) 0.7468(3) 0.33118(9) 0.0188(5) Uani d . . . 1.0 . .
C C3B 0.50638(12) 0.4560(4) 0.22645(11) 0.0436(9) Uani d . . . 1.0 . .
H H311 0.5314 0.3868 0.2246 0.065 Uiso calc U . R 1.0 . .
H H312 0.5016 0.5189 0.1986 0.065 Uiso calc U . R 1.0 . .
H H313 0.4754 0.4088 0.2261 0.065 Uiso calc U . R 1.0 . .
C C4B 0.53553(13) 0.4170(3) 0.32490(11) 0.0399(8) Uani d . . . 1.0 . .
H H411 0.5045 0.3682 0.3229 0.06 Uiso calc U . R 1.0 . .
H H412 0.5476 0.4558 0.3575 0.06 Uiso calc U . R 1.0 . .
H H413 0.5597 0.3516 0.3182 0.06 Uiso calc U . R 1.0 . .
C C11B 0.44750(9) 0.9822(3) 0.36261(10) 0.0258(6) Uani d . . . 1.0 . .
C C12B 0.45590(10) 0.9613(3) 0.41269(10) 0.0296(6) Uani d . . . 1.0 . .
H H12B 0.4644 0.8714 0.426 0.036 Uiso calc U . R 1.0 . .
C C13B 0.45191(10) 1.0717(4) 0.44309(12) 0.0369(8) Uani d . . . 1.0 . .
H H13B 0.4577 1.0565 0.477 0.044 Uiso calc U . R 1.0 . .
C C14B 0.43957(11) 1.2030(3) 0.42453(14) 0.0441(9) Uani d . . . 1.0 . .
H H14B 0.4369 1.2777 0.4456 0.053 Uiso calc U . R 1.0 . .
C C15B 0.43110(12) 1.2252(3) 0.37512(14) 0.0431(8) Uani d . . . 1.0 . .
H H15B 0.4226 1.3153 0.3621 0.052 Uiso calc U . R 1.0 . .
C C16B 0.43506(10) 1.1164(3) 0.34484(12) 0.0329(7) Uani d . . . 1.0 . .
H H16B 0.4292 1.1329 0.311 0.04 Uiso calc U . R 1.0 . .
C C21B 0.50117(9) 0.6951(3) 0.37797(9) 0.0183(5) Uani d . . . 1.0 . .
C C22B 0.48607(10) 0.5857(3) 0.40292(9) 0.0240(6) Uani d . . . 1.0 . .
H H22B 0.4542 0.5475 0.3912 0.029 Uiso calc U . R 1.0 . .
C C23B 0.51698(11) 0.5316(3) 0.44467(10) 0.0294(6) Uani d . . . 1.0 . .
H H23B 0.5062 0.4566 0.4611 0.035 Uiso calc U . R 1.0 . .
C C24B 0.56330(11) 0.5861(3) 0.46247(9) 0.0278(6) Uani d . . . 1.0 . .
H H24B 0.5843 0.5491 0.4911 0.033 Uiso calc U . R 1.0 . .
C C25B 0.57892(10) 0.6951(3) 0.43826(10) 0.0264(6) Uani d . . . 1.0 . .
H H25B 0.6107 0.7331 0.4503 0.032 Uiso calc U . R 1.0 . .
C C26B 0.54811(9) 0.7490(3) 0.39644(9) 0.0211(5) Uani d . . . 1.0 . .
H H26B 0.5592 0.8238 0.3801 0.025 Uiso calc U . R 1.0 . .
C C31B 0.43545(9) 0.7057(3) 0.23294(9) 0.0199(5) Uani d . . . 1.0 . .
C C32B 0.38746(10) 0.6630(3) 0.20893(10) 0.0265(6) Uani d . . . 1.0 . .
C C33B 0.36289(11) 0.7121(3) 0.16362(10) 0.0340(7) Uani d . . . 1.0 . .
H H33B 0.3307 0.6804 0.1491 0.041 Uiso calc U . R 1.0 . .
C C34B 0.38502(12) 0.8062(3) 0.13965(10) 0.0335(7) Uani d . . . 1.0 . .
C C35B 0.43129(11) 0.8528(3) 0.16133(11) 0.0343(7) Uani d . . . 1.0 . .
H H35B 0.4468 0.9184 0.145 0.041 Uiso calc U . R 1.0 . .
C C36B 0.45568(10) 0.8047(3) 0.20705(10) 0.0292(6) Uani d . . . 1.0 . .
C C37B 0.35927(12) 0.5605(4) 0.23192(12) 0.0491(10) Uani d . . . 1.0 . .
F F1B 0.37791(9) 0.4315(2) 0.23556(8) 0.0635(7) Uani d . . . 1.0 . .
F F2B 0.35648(7) 0.6002(3) 0.27617(7) 0.0574(6) Uani d . . . 1.0 . .
F F3B 0.31258(8) 0.5480(3) 0.20577(9) 0.0884(10) Uani d . . . 1.0 . .
C C38B 0.35890(14) 0.8549(4) 0.08981(12) 0.0477(9) Uani d U . D 1.0 . .
F F4B 0.3104(2) 0.8635(17) 0.0859(3) 0.086(3) Uani d U P D 0.69(3) A 1
F F5B 0.3659(5) 0.7735(11) 0.0554(3) 0.073(3) Uani d U P D 0.69(3) A 1
F F6B 0.3715(5) 0.9826(6) 0.0802(3) 0.080(3) Uani d U P D 0.69(3) A 1
F F4D 0.3169(6) 0.915(2) 0.0861(7) 0.060(4) Uani d U P D 0.31(3) A 2
F F5D 0.3471(9) 0.7471(17) 0.0591(7) 0.063(5) Uani d U P D 0.31(3) A 2
F F6D 0.3869(6) 0.942(3) 0.0707(7) 0.075(5) Uani d U P D 0.31(3) A 2
C C39B 0.50574(14) 0.8668(5) 0.22464(14) 0.0650(13) Uani d U . D 1.0 . .
F F7B 0.51240(17) 0.9756(5) 0.20171(18) 0.0607(16) Uani d U P D 0.626(6) B 1
F F8B 0.53895(10) 0.7668(4) 0.20537(10) 0.0453(11) Uani d U P D 0.626(6) B 1
F F9B 0.5274(6) 0.8691(14) 0.2695(3) 0.038(2) Uani d U P D 0.626(6) B 1
F F7D 0.4932(2) 1.0249(6) 0.2398(3) 0.073(3) Uani d U P D 0.374(6) B 2
F F8D 0.5306(3) 0.9061(10) 0.1998(3) 0.062(3) Uani d U P D 0.374(6) B 2
F F9D 0.5279(9) 0.842(2) 0.2708(4) 0.034(3) Uani d U P D 0.374(6) B 2
S S1C 0.33926(3) 0.90944(7) 0.44096(2) 0.02500(15) Uani d . . . 1.0 . .
B B1C 0.28533(11) 0.7843(3) 0.45227(10) 0.0209(6) Uani d . . . 1.0 . .
H H3 0.2602(10) 0.868(3) 0.4595(10) 0.024(7) Uiso d . . . 1.0 . .
C C1C 0.29046(9) 0.5649(3) 0.50458(9) 0.0195(5) Uani d . . . 1.0 . .
H H1C 0.2682 0.5313 0.4761 0.023 Uiso calc U . R 1.0 . .
C C2C 0.30652(9) 0.6944(3) 0.50032(8) 0.0179(5) Uani d . . . 1.0 . .
C C3C 0.31841(14) 0.9632(4) 0.37899(11) 0.0501(10) Uani d . . . 1.0 . .
H H321 0.2838 0.9904 0.3724 0.075 Uiso calc U . R 1.0 . .
H H322 0.322 0.8862 0.3576 0.075 Uiso calc U . R 1.0 . .
H H323 0.338 1.0426 0.373 0.075 Uiso calc U . R 1.0 . .
C C4C 0.32891(14) 1.0658(3) 0.47101(13) 0.0440(8) Uani d . . . 1.0 . .
H H421 0.349 1.1408 0.4628 0.066 Uiso calc U . R 1.0 . .
H H422 0.3378 1.0508 0.5061 0.066 Uiso calc U . R 1.0 . .
H H423 0.2942 1.0915 0.4605 0.066 Uiso calc U . R 1.0 . .
C C11C 0.30086(9) 0.4648(3) 0.54511(9) 0.0198(5) Uani d . . . 1.0 . .
C C12C 0.28068(10) 0.3315(3) 0.53585(11) 0.0270(6) Uani d . . . 1.0 . .
H H12C 0.2606 0.311 0.5046 0.032 Uiso calc U . R 1.0 . .
C C13C 0.28927(11) 0.2287(3) 0.57104(12) 0.0321(7) Uani d . . . 1.0 . .
H H13C 0.2752 0.1391 0.5637 0.039 Uiso calc U . R 1.0 . .
C C14C 0.31818(12) 0.2566(3) 0.61674(11) 0.0335(7) Uani d . . . 1.0 . .
H H14C 0.3243 0.1863 0.6409 0.04 Uiso calc U . R 1.0 . .
C C15C 0.33819(11) 0.3875(3) 0.62697(10) 0.0297(6) Uani d . . . 1.0 . .
H H15C 0.3578 0.4072 0.6585 0.036 Uiso calc U . R 1.0 . .
C C16C 0.33010(10) 0.4901(3) 0.59204(9) 0.0246(6) Uani d . . . 1.0 . .
H H16C 0.3445 0.5792 0.5998 0.03 Uiso calc U . R 1.0 . .
C C21C 0.34001(9) 0.7679(2) 0.54198(8) 0.0173(5) Uani d . . . 1.0 . .
C C22C 0.32078(10) 0.8341(3) 0.57665(9) 0.0231(5) Uani d . . . 1.0 . .
H H22C 0.2863 0.8351 0.5732 0.028 Uiso calc U . R 1.0 . .
C C23C 0.35154(12) 0.8984(3) 0.61619(9) 0.0302(7) Uani d . . . 1.0 . .
H H23C 0.338 0.9418 0.6399 0.036 Uiso calc U . R 1.0 . .
C C24C 0.40170(12) 0.9003(3) 0.62149(10) 0.0338(7) Uani d . . . 1.0 . .
H H24C 0.4226 0.9438 0.6489 0.041 Uiso calc U . R 1.0 . .
C C25C 0.42133(11) 0.8381(3) 0.58644(10) 0.0310(6) Uani d . . . 1.0 . .
H H25C 0.4557 0.8407 0.5893 0.037 Uiso calc U . R 1.0 . .
C C26C 0.39049(9) 0.7721(3) 0.54717(9) 0.0225(5) Uani d . . . 1.0 . .
H H26C 0.4041 0.7291 0.5234 0.027 Uiso calc U . R 1.0 . .
C C31C 0.26186(9) 0.7005(3) 0.40226(9) 0.0205(5) Uani d . . . 1.0 . .
C C32C 0.21233(10) 0.7232(3) 0.37691(9) 0.0249(6) Uani d . . . 1.0 . .
C C33C 0.19144(10) 0.6646(3) 0.33215(10) 0.0323(7) Uani d . . . 1.0 . .
H H33C 0.1584 0.6854 0.3161 0.039 Uiso calc U . R 1.0 . .
C C34C 0.21835(10) 0.5762(3) 0.31083(10) 0.0309(6) Uani d . . . 1.0 . .
C C35C 0.26571(10) 0.5436(3) 0.33463(10) 0.0323(7) Uani d . . . 1.0 . .
H H35C 0.284 0.4801 0.3205 0.039 Uiso calc U . R 1.0 . .
C C37C 0.17921(12) 0.8118(4) 0.39852(12) 0.0425(8) Uani d . . . 1.0 . .
F F1C 0.19050(8) 0.9475(2) 0.40104(7) 0.0561(6) Uani d . . . 1.0 . .
F F2C 0.17786(7) 0.7712(2) 0.44315(7) 0.0460(5) Uani d . . . 1.0 . .
F F3C 0.13241(7) 0.8056(3) 0.37192(9) 0.0839(9) Uani d . . . 1.0 . .
C C38C 0.19613(12) 0.5176(4) 0.26144(12) 0.0459(9) Uani d U . D 1.0 . .
F F4C 0.1520(4) 0.465(2) 0.2570(5) 0.059(3) Uani d U P D 0.60(4) C 1
F F5C 0.2239(5) 0.4220(18) 0.2469(5) 0.071(3) Uani d U P D 0.60(4) C 1
F F6C 0.1904(7) 0.6187(13) 0.2277(4) 0.067(3) Uani d U P D 0.60(4) C 1
F F4E 0.1474(4) 0.507(3) 0.2552(8) 0.062(4) Uani d U P D 0.40(4) C 2
F F5E 0.2101(10) 0.3863(17) 0.2585(9) 0.082(5) Uani d U P D 0.40(4) C 2
F F6E 0.2038(10) 0.591(3) 0.2260(6) 0.081(5) Uani d U P D 0.40(4) C 2
C C36C 0.28683(10) 0.6035(3) 0.37950(10) 0.0277(6) Uani d . . D 1.0 . .
C C39C 0.33709(12) 0.5410(4) 0.40357(12) 0.0254(8) Uani d U P D 0.800(4) D 1
F F7C 0.33413(8) 0.4247(2) 0.42898(8) 0.0371(6) Uani d U P D 0.800(4) D 1
F F8C 0.3606(3) 0.5044(6) 0.3703(2) 0.0434(17) Uani d U P D 0.800(4) D 1
F F9C 0.3662(2) 0.6292(9) 0.43331(18) 0.0295(13) Uani d U P D 0.800(4) D 1
C C39E 0.3435(4) 0.6097(14) 0.3903(5) 0.029(3) Uani d U P D 0.200(4) D 2
F F7E 0.3557(10) 0.487(2) 0.3727(10) 0.037(6) Uani d U P D 0.200(4) D 2
F F8E 0.3673(3) 0.7061(9) 0.3707(3) 0.035(2) Uani d U P D 0.200(4) D 2
F F9E 0.3655(11) 0.608(4) 0.4376(7) 0.033(6) Uani d U P D 0.200(4) D 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
S S 0.1246 0.1234 '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
C4A S1A C3A . . 99.24(15) ?
C4A S1A B1A . . 100.21(13) ?
C3A S1A B1A . . 104.20(13) ?
C2A B1A C31A . . 116.3(2) ?
C2A B1A S1A . . 112.44(17) ?
C31A B1A S1A . . 105.32(17) ?
C2A B1A H1 . . 111.8(15) ?
C31A B1A H1 . . 113.2(15) ?
S1A B1A H1 . . 95.7(15) ?
C2A C1A C11A . . 132.8(2) ?
C2A C1A H1A . . 113.6 ?
C11A C1A H1A . . 113.6 ?
C1A C2A C21A . . 122.7(2) ?
C1A C2A B1A . . 121.2(2) ?
C21A C2A B1A . . 116.0(2) ?
S1A C3A H301 . . 109.5 ?
S1A C3A H302 . . 109.5 ?
H301 C3A H302 . . 109.5 ?
S1A C3A H303 . . 109.5 ?
H301 C3A H303 . . 109.5 ?
H302 C3A H303 . . 109.5 ?
S1A C4A H401 . . 109.5 ?
S1A C4A H402 . . 109.5 ?
H401 C4A H402 . . 109.5 ?
S1A C4A H403 . . 109.5 ?
H401 C4A H403 . . 109.5 ?
H402 C4A H403 . . 109.5 ?
C16A C11A C12A . . 117.4(2) ?
C16A C11A C1A . . 116.8(2) ?
C12A C11A C1A . . 125.8(2) ?
C13A C12A C11A . . 120.6(2) ?
C13A C12A H12A . . 119.7 ?
C11A C12A H12A . . 119.7 ?
C14A C13A C12A . . 120.6(2) ?
C14A C13A H13A . . 119.7 ?
C12A C13A H13A . . 119.7 ?
C15A C14A C13A . . 120.0(2) ?
C15A C14A H14A . . 120.0 ?
C13A C14A H14A . . 120.0 ?
C14A C15A C16A . . 119.3(2) ?
C14A C15A H15A . . 120.3 ?
C16A C15A H15A . . 120.3 ?
C15A C16A C11A . . 122.1(2) ?
C15A C16A H16A . . 118.9 ?
C11A C16A H16A . . 118.9 ?
C22A C21A C26A . . 118.2(2) ?
C22A C21A C2A . . 120.5(2) ?
C26A C21A C2A . . 121.2(2) ?
C23A C22A C21A . . 120.8(2) ?
C23A C22A H22A . . 119.6 ?
C21A C22A H22A . . 119.6 ?
C24A C23A C22A . . 120.4(2) ?
C24A C23A H23A . . 119.8 ?
C22A C23A H23A . . 119.8 ?
C23A C24A C25A . . 119.3(2) ?
C23A C24A H24A . . 120.4 ?
C25A C24A H24A . . 120.4 ?
C26A C25A C24A . . 120.9(3) ?
C26A C25A H25A . . 119.6 ?
C24A C25A H25A . . 119.6 ?
C25A C26A C21A . . 120.3(2) ?
C25A C26A H26A . . 119.8 ?
C21A C26A H26A . . 119.8 ?
C32A C31A C36A . . 114.3(2) ?
C32A C31A B1A . . 126.1(2) ?
C36A C31A B1A . . 119.6(2) ?
C33A C32A C31A . . 122.9(2) ?
C33A C32A C37A . . 110.9(2) ?
C31A C32A C37A . . 126.1(2) ?
C34A C33A C32A . . 120.1(3) ?
C34A C33A H33A . . 119.9 ?
C32A C33A H33A . . 119.9 ?
C35A C34A C33A . . 119.5(3) ?
C35A C34A C38A . . 119.8(3) ?
C33A C34A C38A . . 120.7(3) ?
C34A C35A C36A . . 120.2(3) ?
C34A C35A H35A . . 119.9 ?
C36A C35A H35A . . 119.9 ?
C35A C36A C31A . . 122.7(3) ?
C35A C36A C39A . . 116.0(2) ?
C31A C36A C39A . . 121.3(2) ?
F1A C37A F3A . . 105.9(2) ?
F1A C37A F2A . . 105.6(2) ?
F3A C37A F2A . . 105.7(2) ?
F1A C37A C32A . . 117.2(2) ?
F3A C37A C32A . . 111.3(2) ?
F2A C37A C32A . . 110.3(2) ?
F6A C38A F4A . . 108.0(3) ?
F6A C38A F5A . . 105.6(3) ?
F4A C38A F5A . . 106.4(3) ?
F6A C38A C34A . . 111.5(3) ?
F4A C38A C34A . . 113.3(3) ?
F5A C38A C34A . . 111.6(3) ?
F9A C39A F7A . . 105.9(2) ?
F9A C39A F8A . . 107.7(3) ?
F7A C39A F8A . . 105.3(2) ?
F9A C39A C36A . . 112.6(2) ?
F7A C39A C36A . . 111.4(3) ?
F8A C39A C36A . . 113.4(2) ?
C4B S1B C3B . . 100.33(17) ?
C4B S1B B1B . . 103.99(13) ?
C3B S1B B1B . . 100.80(13) ?
C2B B1B C31B . . 116.1(2) ?
C2B B1B S1B . . 110.82(17) ?
C31B B1B S1B . . 107.42(17) ?
C2B B1B H2 . . 111.5(13) ?
C31B B1B H2 . . 114.1(13) ?
S1B B1B H2 . . 94.8(12) ?
C2B C1B C11B . . 131.5(2) ?
C2B C1B H1B . . 114.3 ?
C11B C1B H1B . . 114.3 ?
C1B C2B C21B . . 122.7(2) ?
C1B C2B B1B . . 121.3(2) ?
C21B C2B B1B . . 116.0(2) ?
S1B C3B H311 . . 109.5 ?
S1B C3B H312 . . 109.5 ?
H311 C3B H312 . . 109.5 ?
S1B C3B H313 . . 109.5 ?
H311 C3B H313 . . 109.5 ?
H312 C3B H313 . . 109.5 ?
S1B C4B H411 . . 109.5 ?
S1B C4B H412 . . 109.5 ?
H411 C4B H412 . . 109.5 ?
S1B C4B H413 . . 109.5 ?
H411 C4B H413 . . 109.5 ?
H412 C4B H413 . . 109.5 ?
C16B C11B C12B . . 117.7(3) ?
C16B C11B C1B . . 117.1(3) ?
C12B C11B C1B . . 125.2(3) ?
C13B C12B C11B . . 120.3(3) ?
C13B C12B H12B . . 119.9 ?
C11B C12B H12B . . 119.9 ?
C14B C13B C12B . . 120.8(3) ?
C14B C13B H13B . . 119.6 ?
C12B C13B H13B . . 119.6 ?
C13B C14B C15B . . 119.6(3) ?
C13B C14B H14B . . 120.2 ?
C15B C14B H14B . . 120.2 ?
C16B C15B C14B . . 119.9(3) ?
C16B C15B H15B . . 120.1 ?
C14B C15B H15B . . 120.1 ?
C15B C16B C11B . . 121.8(3) ?
C15B C16B H16B . . 119.1 ?
C11B C16B H16B . . 119.1 ?
C22B C21B C26B . . 117.9(2) ?
C22B C21B C2B . . 121.5(2) ?
C26B C21B C2B . . 120.4(2) ?
C23B C22B C21B . . 120.9(3) ?
C23B C22B H22B . . 119.6 ?
C21B C22B H22B . . 119.6 ?
C24B C23B C22B . . 120.5(3) ?
C24B C23B H23B . . 119.7 ?
C22B C23B H23B . . 119.7 ?
C23B C24B C25B . . 119.5(2) ?
C23B C24B H24B . . 120.3 ?
C25B C24B H24B . . 120.3 ?
C24B C25B C26B . . 120.1(3) ?
C24B C25B H25B . . 120.0 ?
C26B C25B H25B . . 120.0 ?
C25B C26B C21B . . 121.1(2) ?
C25B C26B H26B . . 119.4 ?
C21B C26B H26B . . 119.4 ?
C36B C31B C32B . . 113.9(2) ?
C36B C31B B1B . . 126.5(2) ?
C32B C31B B1B . . 119.6(2) ?
C33B C32B C31B . . 123.2(3) ?
C33B C32B C37B . . 115.4(3) ?
C31B C32B C37B . . 121.3(2) ?
C34B C33B C32B . . 120.2(3) ?
C34B C33B H33B . . 119.9 ?
C32B C33B H33B . . 119.9 ?
C35B C34B C33B . . 119.3(3) ?
C35B C34B C38B . . 120.8(3) ?
C33B C34B C38B . . 119.9(3) ?
C34B C35B C36B . . 120.4(3) ?
C34B C35B H35B . . 119.8 ?
C36B C35B H35B . . 119.8 ?
C35B C36B C31B . . 123.0(3) ?
C35B C36B C39B . . 112.7(3) ?
C31B C36B C39B . . 124.3(3) ?
F2B C37B F1B . . 107.7(3) ?
F2B C37B F3B . . 105.7(3) ?
F1B C37B F3B . . 105.7(3) ?
F2B C37B C32B . . 112.4(3) ?
F1B C37B C32B . . 113.5(3) ?
F3B C37B C32B . . 111.3(3) ?
F5B C38B F6B . . 107.6(5) ?
F4D C38B F5D . . 102.5(10) ?
F5B C38B F4B . . 108.2(5) ?
F6B C38B F4B . . 104.1(4) ?
F4D C38B F6D . . 107.6(9) ?
F5D C38B F6D . . 106.9(9) ?
F4D C38B C34B . . 116.1(9) ?
F5B C38B C34B . . 113.1(5) ?
F6B C38B C34B . . 112.9(4) ?
F5D C38B C34B . . 111.0(9) ?
F4B C38B C34B . . 110.4(5) ?
F6D C38B C34B . . 112.0(7) ?
F7B C39B F9B . . 113.9(8) ?
F8D C39B F9D . . 116.6(13) ?
F8D C39B C36B . . 125.4(5) ?
F7B C39B C36B . . 113.7(3) ?
F9B C39B C36B . . 121.4(9) ?
F9D C39B C36B . . 115.6(12) ?
F7B C39B F8B . . 98.8(4) ?
F9B C39B F8B . . 100.7(7) ?
C36B C39B F8B . . 103.7(3) ?
F8D C39B F7D . . 93.4(6) ?
F9D C39B F7D . . 89.2(10) ?
C36B C39B F7D . . 102.2(3) ?
C4C S1C C3C . . 100.09(18) ?
C4C S1C B1C . . 101.94(14) ?
C3C S1C B1C . . 104.57(14) ?
C2C B1C C31C . . 117.7(2) ?
C2C B1C S1C . . 108.68(17) ?
C31C B1C S1C . . 108.31(17) ?
C2C B1C H3 . . 110.4(14) ?
C31C B1C H3 . . 112.2(14) ?
S1C B1C H3 . . 97.6(14) ?
C2C C1C C11C . . 132.1(2) ?
C2C C1C H1C . . 113.9 ?
C11C C1C H1C . . 113.9 ?
C1C C2C C21C . . 121.8(2) ?
C1C C2C B1C . . 121.0(2) ?
C21C C2C B1C . . 116.7(2) ?
S1C C3C H321 . . 109.5 ?
S1C C3C H322 . . 109.5 ?
H321 C3C H322 . . 109.5 ?
S1C C3C H323 . . 109.5 ?
H321 C3C H323 . . 109.5 ?
H322 C3C H323 . . 109.5 ?
S1C C4C H421 . . 109.5 ?
S1C C4C H422 . . 109.5 ?
H421 C4C H422 . . 109.5 ?
S1C C4C H423 . . 109.5 ?
H421 C4C H423 . . 109.5 ?
H422 C4C H423 . . 109.5 ?
C12C C11C C16C . . 116.9(2) ?
C12C C11C C1C . . 117.2(2) ?
C16C C11C C1C . . 125.9(2) ?
C13C C12C C11C . . 121.8(3) ?
C13C C12C H12C . . 119.1 ?
C11C C12C H12C . . 119.1 ?
C14C C13C C12C . . 120.0(3) ?
C14C C13C H13C . . 120.0 ?
C12C C13C H13C . . 120.0 ?
C13C C14C C15C . . 119.4(3) ?
C13C C14C H14C . . 120.3 ?
C15C C14C H14C . . 120.3 ?
C16C C15C C14C . . 121.0(3) ?
C16C C15C H15C . . 119.5 ?
C14C C15C H15C . . 119.5 ?
C15C C16C C11C . . 120.9(3) ?
C15C C16C H16C . . 119.5 ?
C11C C16C H16C . . 119.5 ?
C22C C21C C26C . . 118.5(2) ?
C22C C21C C2C . . 119.9(2) ?
C26C C21C C2C . . 121.6(2) ?
C23C C22C C21C . . 120.4(3) ?
C23C C22C H22C . . 119.8 ?
C21C C22C H22C . . 119.8 ?
C24C C23C C22C . . 120.8(3) ?
C24C C23C H23C . . 119.6 ?
C22C C23C H23C . . 119.6 ?
C23C C24C C25C . . 119.5(3) ?
C23C C24C H24C . . 120.3 ?
C25C C24C H24C . . 120.3 ?
C26C C25C C24C . . 119.6(3) ?
C26C C25C H25C . . 120.2 ?
C24C C25C H25C . . 120.2 ?
C25C C26C C21C . . 121.2(3) ?
C25C C26C H26C . . 119.4 ?
C21C C26C H26C . . 119.4 ?
C36C C31C C32C . . 113.8(2) ?
C36C C31C B1C . . 125.8(2) ?
C32C C31C B1C . . 120.3(2) ?
C33C C32C C31C . . 123.1(3) ?
C33C C32C C37C . . 116.2(2) ?
C31C C32C C37C . . 120.7(2) ?
C34C C33C C32C . . 120.2(3) ?
C34C C33C H33C . . 119.9 ?
C32C C33C H33C . . 119.9 ?
C35C C34C C33C . . 119.8(3) ?
C35C C34C C38C . . 120.3(3) ?
C33C C34C C38C . . 119.9(3) ?
C34C C35C C36C . . 120.0(3) ?
C34C C35C H35C . . 120.0 ?
C36C C35C H35C . . 120.0 ?
F2C C37C F1C . . 107.2(3) ?
F2C C37C F3C . . 105.5(3) ?
F1C C37C F3C . . 105.0(3) ?
F2C C37C C32C . . 112.9(3) ?
F1C C37C C32C . . 114.3(3) ?
F3C C37C C32C . . 111.3(3) ?
F6E C38C F5E . . 111.2(11) ?
F4C C38C F5C . . 108.3(6) ?
F6E C38C F4E . . 107.5(11) ?
F5E C38C F4E . . 103.1(10) ?
F4C C38C F6C . . 105.4(7) ?
F5C C38C F6C . . 104.6(6) ?
F6E C38C C34C . . 114.4(10) ?
F4C C38C C34C . . 113.6(7) ?
F5E C38C C34C . . 110.8(8) ?
F5C C38C C34C . . 114.1(4) ?
F4E C38C C34C . . 109.2(10) ?
F6C C38C C34C . . 110.1(6) ?
C35C C36C C31C . . 122.9(2) ?
C35C C36C C39C . . 112.6(3) ?
C31C C36C C39C . . 124.1(2) ?
C35C C36C C39E . . 112.6(5) ?
C31C C36C C39E . . 119.1(5) ?
F9C C39C F8C . . 106.6(5) ?
F9C C39C F7C . . 107.4(4) ?
F8C C39C F7C . . 105.7(4) ?
F9C C39C C36C . . 113.0(4) ?
F8C C39C C36C . . 110.5(4) ?
F7C C39C C36C . . 113.2(3) ?
F9E C39E F8E . . 105.7(17) ?
F9E C39E F7E . . 105.(2) ?
F8E C39E F7E . . 104.3(15) ?
F9E C39E C36C . . 113.6(16) ?
F8E C39E C36C . . 122.6(10) ?
F7E C39E C36C . . 103.6(14) ?
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
S1A C4A . 1.796(3) ?
S1A C3A . 1.799(3) ?
S1A B1A . 2.035(3) ?
B1A C2A . 1.601(4) ?
B1A C31A . 1.631(4) ?
B1A H1 . 1.12(3) ?
C1A C2A . 1.341(3) ?
C1A C11A . 1.477(3) ?
C1A H1A . 0.95 ?
C2A C21A . 1.490(3) ?
C3A H301 . 0.98 ?
C3A H302 . 0.98 ?
C3A H303 . 0.98 ?
C4A H401 . 0.98 ?
C4A H402 . 0.98 ?
C4A H403 . 0.98 ?
C11A C16A . 1.401(4) ?
C11A C12A . 1.404(3) ?
C12A C13A . 1.390(4) ?
C12A H12A . 0.95 ?
C13A C14A . 1.388(4) ?
C13A H13A . 0.95 ?
C14A C15A . 1.381(4) ?
C14A H14A . 0.95 ?
C15A C16A . 1.390(4) ?
C15A H15A . 0.95 ?
C16A H16A . 0.95 ?
C21A C22A . 1.394(3) ?
C21A C26A . 1.396(4) ?
C22A C23A . 1.389(4) ?
C22A H22A . 0.95 ?
C23A C24A . 1.375(4) ?
C23A H23A . 0.95 ?
C24A C25A . 1.384(4) ?
C24A H24A . 0.95 ?
C25A C26A . 1.382(4) ?
C25A H25A . 0.95 ?
C26A H26A . 0.95 ?
C31A C32A . 1.412(4) ?
C31A C36A . 1.422(4) ?
C32A C33A . 1.394(4) ?
C32A C37A . 1.516(4) ?
C33A C34A . 1.380(4) ?
C33A H33A . 0.95 ?
C34A C35A . 1.378(4) ?
C34A C38A . 1.501(4) ?
C35A C36A . 1.391(4) ?
C35A H35A . 0.95 ?
C36A C39A . 1.518(4) ?
C37A F1A . 1.328(3) ?
C37A F3A . 1.338(3) ?
C37A F2A . 1.349(3) ?
C38A F6A . 1.324(4) ?
C38A F4A . 1.332(4) ?
C38A F5A . 1.334(4) ?
C39A F9A . 1.335(3) ?
C39A F7A . 1.347(3) ?
C39A F8A . 1.350(4) ?
S1B C4B . 1.781(3) ?
S1B C3B . 1.793(3) ?
S1B B1B . 2.030(3) ?
B1B C2B . 1.607(4) ?
B1B C31B . 1.639(4) ?
B1B H2 . 1.12(2) ?
C1B C2B . 1.340(4) ?
C1B C11B . 1.479(4) ?
C1B H1B . 0.95 ?
C2B C21B . 1.487(3) ?
C3B H311 . 0.98 ?
C3B H312 . 0.98 ?
C3B H313 . 0.98 ?
C4B H411 . 0.98 ?
C4B H412 . 0.98 ?
C4B H413 . 0.98 ?
C11B C16B . 1.399(4) ?
C11B C12B . 1.401(4) ?
C12B C13B . 1.391(4) ?
C12B H12B . 0.95 ?
C13B C14B . 1.380(5) ?
C13B H13B . 0.95 ?
C14B C15B . 1.384(5) ?
C14B H14B . 0.95 ?
C15B C16B . 1.378(4) ?
C15B H15B . 0.95 ?
C16B H16B . 0.95 ?
C21B C22B . 1.393(4) ?
C21B C26B . 1.396(4) ?
C22B C23B . 1.389(4) ?
C22B H22B . 0.95 ?
C23B C24B . 1.381(4) ?
C23B H23B . 0.95 ?
C24B C25B . 1.385(4) ?
C24B H24B . 0.95 ?
C25B C26B . 1.389(4) ?
C25B H25B . 0.95 ?
C26B H26B . 0.95 ?
C31B C36B . 1.408(4) ?
C31B C32B . 1.416(4) ?
C32B C33B . 1.387(4) ?
C32B C37B . 1.512(4) ?
C33B C34B . 1.373(5) ?
C33B H33B . 0.95 ?
C34B C35B . 1.372(4) ?
C34B C38B . 1.502(4) ?
C35B C36B . 1.392(4) ?
C35B H35B . 0.95 ?
C36B C39B . 1.499(4) ?
C37B F2B . 1.337(4) ?
C37B F1B . 1.342(5) ?
C37B F3B . 1.347(4) ?
C38B F4D . 1.298(11) ?
C38B F5B . 1.306(6) ?
C38B F6B . 1.326(6) ?
C38B F5D . 1.343(11) ?
C38B F4B . 1.346(7) ?
C38B F6D . 1.353(10) ?
C39B F8D . 1.175(7) ?
C39B F7B . 1.271(5) ?
C39B F9B . 1.272(8) ?
C39B F9D . 1.328(11) ?
C39B F8B . 1.534(5) ?
C39B F7D . 1.643(7) ?
S1C C4C . 1.789(3) ?
S1C C3C . 1.793(3) ?
S1C B1C . 2.025(3) ?
B1C C2C . 1.604(4) ?
B1C C31C . 1.627(4) ?
B1C H3 . 1.13(3) ?
C1C C2C . 1.341(4) ?
C1C C11C . 1.476(3) ?
C1C H1C . 0.95 ?
C2C C21C . 1.498(3) ?
C3C H321 . 0.98 ?
C3C H322 . 0.98 ?
C3C H323 . 0.98 ?
C4C H421 . 0.98 ?
C4C H422 . 0.98 ?
C4C H423 . 0.98 ?
C11C C12C . 1.401(4) ?
C11C C16C . 1.407(4) ?
C12C C13C . 1.385(4) ?
C12C H12C . 0.95 ?
C13C C14C . 1.380(4) ?
C13C H13C . 0.95 ?
C14C C15C . 1.381(4) ?
C14C H14C . 0.95 ?
C15C C16C . 1.379(4) ?
C15C H15C . 0.95 ?
C16C H16C . 0.95 ?
C21C C22C . 1.391(3) ?
C21C C26C . 1.393(4) ?
C22C C23C . 1.386(4) ?
C22C H22C . 0.95 ?
C23C C24C . 1.383(4) ?
C23C H23C . 0.95 ?
C24C C25C . 1.389(4) ?
C24C H24C . 0.95 ?
C25C C26C . 1.388(4) ?
C25C H25C . 0.95 ?
C26C H26C . 0.95 ?
C31C C36C . 1.418(4) ?
C31C C32C . 1.420(4) ?
C32C C33C . 1.385(4) ?
C32C C37C . 1.502(4) ?
C33C C34C . 1.375(4) ?
C33C H33C . 0.95 ?
C34C C35C . 1.375(4) ?
C34C C38C . 1.501(4) ?
C35C C36C . 1.394(4) ?
C35C H35C . 0.95 ?
C37C F2C . 1.339(4) ?
C37C F1C . 1.341(4) ?
C37C F3C . 1.350(4) ?
C38C F6E . 1.294(12) ?
C38C F4C . 1.320(8) ?
C38C F5E . 1.332(10) ?
C38C F5C . 1.338(7) ?
C38C F4E . 1.344(11) ?
C38C F6C . 1.348(8) ?
C36C C39C . 1.535(4) ?
C36C C39E . 1.550(12) ?
C39C F9C . 1.329(7) ?
C39C F8C . 1.330(6) ?
C39C F7C . 1.346(4) ?
C39E F9E . 1.336(14) ?
C39E F8E . 1.344(12) ?
C39E F7E . 1.356(13) ?
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
C11A C1A C2A C21A . . . . 2.0(4) ?
C11A C1A C2A B1A . . . . -174.2(3) ?
C31A B1A C2A C1A . . . . -11.7(3) ?
S1A B1A C2A C1A . . . . -133.3(2) ?
C31A B1A C2A C21A . . . . 171.8(2) ?
S1A B1A C2A C21A . . . . 50.3(3) ?
C2A C1A C11A C16A . . . . -167.3(3) ?
C2A C1A C11A C12A . . . . 14.4(4) ?
C16A C11A C12A C13A . . . . -0.9(4) ?
C1A C11A C12A C13A . . . . 177.4(2) ?
C11A C12A C13A C14A . . . . -0.3(4) ?
C12A C13A C14A C15A . . . . 1.2(4) ?
C13A C14A C15A C16A . . . . -0.8(4) ?
C14A C15A C16A C11A . . . . -0.4(4) ?
C12A C11A C16A C15A . . . . 1.3(4) ?
C1A C11A C16A C15A . . . . -177.2(2) ?
C1A C2A C21A C22A . . . . 77.2(3) ?
B1A C2A C21A C22A . . . . -106.4(3) ?
C1A C2A C21A C26A . . . . -105.6(3) ?
B1A C2A C21A C26A . . . . 70.8(3) ?
C26A C21A C22A C23A . . . . 2.1(4) ?
C2A C21A C22A C23A . . . . 179.3(2) ?
C21A C22A C23A C24A . . . . -1.1(4) ?
C22A C23A C24A C25A . . . . -0.8(4) ?
C23A C24A C25A C26A . . . . 1.8(4) ?
C24A C25A C26A C21A . . . . -0.8(4) ?
C22A C21A C26A C25A . . . . -1.2(4) ?
C2A C21A C26A C25A . . . . -178.4(2) ?
C2A B1A C31A C32A . . . . -63.8(3) ?
S1A B1A C31A C32A . . . . 61.4(3) ?
C2A B1A C31A C36A . . . . 117.1(3) ?
S1A B1A C31A C36A . . . . -117.7(2) ?
C36A C31A C32A C33A . . . . 3.7(4) ?
B1A C31A C32A C33A . . . . -175.4(2) ?
C36A C31A C32A C37A . . . . -173.1(2) ?
B1A C31A C32A C37A . . . . 7.7(4) ?
C31A C32A C33A C34A . . . . -0.1(4) ?
C37A C32A C33A C34A . . . . 177.1(2) ?
C32A C33A C34A C35A . . . . -2.9(4) ?
C32A C33A C34A C38A . . . . 178.6(3) ?
C33A C34A C35A C36A . . . . 2.1(4) ?
C38A C34A C35A C36A . . . . -179.5(3) ?
C34A C35A C36A C31A . . . . 1.8(4) ?
C34A C35A C36A C39A . . . . -176.5(3) ?
C32A C31A C36A C35A . . . . -4.6(4) ?
B1A C31A C36A C35A . . . . 174.6(2) ?
C32A C31A C36A C39A . . . . 173.7(2) ?
B1A C31A C36A C39A . . . . -7.1(4) ?
C33A C32A C37A F1A . . . . 169.8(2) ?
C31A C32A C37A F1A . . . . -13.0(4) ?
C33A C32A C37A F3A . . . . 47.7(3) ?
C31A C32A C37A F3A . . . . -135.1(3) ?
C33A C32A C37A F2A . . . . -69.3(3) ?
C31A C32A C37A F2A . . . . 107.9(3) ?
C35A C34A C38A F6A . . . . -61.1(4) ?
C33A C34A C38A F6A . . . . 117.3(3) ?
C35A C34A C38A F4A . . . . 176.9(3) ?
C33A C34A C38A F4A . . . . -4.7(4) ?
C35A C34A C38A F5A . . . . 56.7(4) ?
C33A C34A C38A F5A . . . . -124.8(3) ?
C35A C36A C39A F9A . . . . 128.5(3) ?
C31A C36A C39A F9A . . . . -49.8(4) ?
C35A C36A C39A F7A . . . . 9.8(4) ?
C31A C36A C39A F7A . . . . -168.6(2) ?
C35A C36A C39A F8A . . . . -108.9(3) ?
C31A C36A C39A F8A . . . . 72.8(3) ?
C11B C1B C2B C21B . . . . -2.9(5) ?
C11B C1B C2B B1B . . . . 174.6(3) ?
C31B B1B C2B C1B . . . . 12.3(4) ?
S1B B1B C2B C1B . . . . 135.2(2) ?
C31B B1B C2B C21B . . . . -170.0(2) ?
S1B B1B C2B C21B . . . . -47.2(3) ?
C2B C1B C11B C16B . . . . 160.9(3) ?
C2B C1B C11B C12B . . . . -21.8(5) ?
C16B C11B C12B C13B . . . . -0.1(4) ?
C1B C11B C12B C13B . . . . -177.4(3) ?
C11B C12B C13B C14B . . . . 0.1(4) ?
C12B C13B C14B C15B . . . . 0.0(5) ?
C13B C14B C15B C16B . . . . 0.0(5) ?
C14B C15B C16B C11B . . . . 0.0(5) ?
C12B C11B C16B C15B . . . . 0.0(4) ?
C1B C11B C16B C15B . . . . 177.5(3) ?
C1B C2B C21B C22B . . . . 111.3(3) ?
B1B C2B C21B C22B . . . . -66.3(3) ?
C1B C2B C21B C26B . . . . -73.2(3) ?
B1B C2B C21B C26B . . . . 109.2(3) ?
C26B C21B C22B C23B . . . . -0.4(4) ?
C2B C21B C22B C23B . . . . 175.2(2) ?
C21B C22B C23B C24B . . . . 0.4(4) ?
C22B C23B C24B C25B . . . . -0.2(4) ?
C23B C24B C25B C26B . . . . 0.1(4) ?
C24B C25B C26B C21B . . . . -0.1(4) ?
C22B C21B C26B C25B . . . . 0.2(4) ?
C2B C21B C26B C25B . . . . -175.4(2) ?
C2B B1B C31B C36B . . . . 67.7(3) ?
S1B B1B C31B C36B . . . . -56.9(3) ?
C2B B1B C31B C32B . . . . -111.6(3) ?
S1B B1B C31B C32B . . . . 123.8(2) ?
C36B C31B C32B C33B . . . . 1.2(4) ?
B1B C31B C32B C33B . . . . -179.5(3) ?
C36B C31B C32B C37B . . . . -178.1(3) ?
B1B C31B C32B C37B . . . . 1.3(4) ?
C31B C32B C33B C34B . . . . 0.3(5) ?
C37B C32B C33B C34B . . . . 179.6(3) ?
C32B C33B C34B C35B . . . . -1.0(5) ?
C32B C33B C34B C38B . . . . 177.7(3) ?
C33B C34B C35B C36B . . . . 0.3(5) ?
C38B C34B C35B C36B . . . . -178.5(3) ?
C34B C35B C36B C31B . . . . 1.3(5) ?
C34B C35B C36B C39B . . . . 179.8(3) ?
C32B C31B C36B C35B . . . . -1.9(4) ?
B1B C31B C36B C35B . . . . 178.8(3) ?
C32B C31B C36B C39B . . . . 179.7(3) ?
B1B C31B C36B C39B . . . . 0.4(5) ?
C33B C32B C37B F2B . . . . -125.4(3) ?
C31B C32B C37B F2B . . . . 53.9(4) ?
C33B C32B C37B F1B . . . . 112.0(3) ?
C31B C32B C37B F1B . . . . -68.6(4) ?
C33B C32B C37B F3B . . . . -7.1(5) ?
C31B C32B C37B F3B . . . . 172.3(3) ?
C35B C34B C38B F4D . . . . -122.2(12) ?
C33B C34B C38B F4D . . . . 59.0(12) ?
C35B C34B C38B F5B . . . . 92.2(9) ?
C33B C34B C38B F5B . . . . -86.6(9) ?
C35B C34B C38B F6B . . . . -30.4(8) ?
C33B C34B C38B F6B . . . . 150.9(8) ?
C35B C34B C38B F5D . . . . 121.2(14) ?
C33B C34B C38B F5D . . . . -57.5(14) ?
C35B C34B C38B F4B . . . . -146.5(8) ?
C33B C34B C38B F4B . . . . 34.8(8) ?
C35B C34B C38B F6D . . . . 1.8(17) ?
C33B C34B C38B F6D . . . . -176.9(17) ?
C35B C36B C39B F8D . . . . -28.1(9) ?
C31B C36B C39B F8D . . . . 150.4(7) ?
C35B C36B C39B F7B . . . . 17.0(6) ?
C31B C36B C39B F7B . . . . -164.5(4) ?
C35B C36B C39B F9B . . . . 159.0(8) ?
C31B C36B C39B F9B . . . . -22.5(9) ?
C35B C36B C39B F9D . . . . 170.1(11) ?
C31B C36B C39B F9D . . . . -11.4(12) ?
C35B C36B C39B F8B . . . . -89.2(3) ?
C31B C36B C39B F8B . . . . 89.3(4) ?
C35B C36B C39B F7D . . . . 75.1(4) ?
C31B C36B C39B F7D . . . . -106.4(4) ?
C11C C1C C2C C21C . . . . -2.9(4) ?
C11C C1C C2C B1C . . . . -175.2(2) ?
C31C B1C C2C C1C . . . . -24.0(3) ?
S1C B1C C2C C1C . . . . -147.5(2) ?
C31C B1C C2C C21C . . . . 163.4(2) ?
S1C B1C C2C C21C . . . . 39.9(3) ?
C2C C1C C11C C12C . . . . -174.7(3) ?
C2C C1C C11C C16C . . . . 3.9(4) ?
C16C C11C C12C C13C . . . . -0.4(4) ?
C1C C11C C12C C13C . . . . 178.3(2) ?
C11C C12C C13C C14C . . . . 0.3(4) ?
C12C C13C C14C C15C . . . . 0.2(4) ?
C13C C14C C15C C16C . . . . -0.7(4) ?
C14C C15C C16C C11C . . . . 0.6(4) ?
C12C C11C C16C C15C . . . . 0.0(4) ?
C1C C11C C16C C15C . . . . -178.6(3) ?
C1C C2C C21C C22C . . . . -82.1(3) ?
B1C C2C C21C C22C . . . . 90.5(3) ?
C1C C2C C21C C26C . . . . 97.8(3) ?
B1C C2C C21C C26C . . . . -89.5(3) ?
C26C C21C C22C C23C . . . . -2.1(4) ?
C2C C21C C22C C23C . . . . 177.9(2) ?
C21C C22C C23C C24C . . . . 1.2(4) ?
C22C C23C C24C C25C . . . . 0.7(4) ?
C23C C24C C25C C26C . . . . -1.5(4) ?
C24C C25C C26C C21C . . . . 0.5(4) ?
C22C C21C C26C C25C . . . . 1.3(4) ?
C2C C21C C26C C25C . . . . -178.7(2) ?
C2C B1C C31C C36C . . . . -60.0(4) ?
S1C B1C C31C C36C . . . . 63.7(3) ?
C2C B1C C31C C32C . . . . 121.0(3) ?
S1C B1C C31C C32C . . . . -115.3(2) ?
C36C C31C C32C C33C . . . . -4.9(4) ?
B1C C31C C32C C33C . . . . 174.2(3) ?
C36C C31C C32C C37C . . . . 173.9(3) ?
B1C C31C C32C C37C . . . . -7.0(4) ?
C31C C32C C33C C34C . . . . 2.2(5) ?
C37C C32C C33C C34C . . . . -176.7(3) ?
C32C C33C C34C C35C . . . . 1.6(5) ?
C32C C33C C34C C38C . . . . -177.6(3) ?
C33C C34C C35C C36C . . . . -2.1(5) ?
C38C C34C C35C C36C . . . . 177.0(3) ?
C33C C32C C37C F2C . . . . 125.3(3) ?
C31C C32C C37C F2C . . . . -53.6(4) ?
C33C C32C C37C F1C . . . . -111.9(3) ?
C31C C32C C37C F1C . . . . 69.2(4) ?
C33C C32C C37C F3C . . . . 6.9(4) ?
C31C C32C C37C F3C . . . . -172.0(3) ?
C35C C34C C38C F6E . . . . -88.0(16) ?
C33C C34C C38C F6E . . . . 91.2(16) ?
C35C C34C C38C F4C . . . . 132.3(10) ?
C33C C34C C38C F4C . . . . -48.5(11) ?
C35C C34C C38C F5E . . . . 38.6(19) ?
C33C C34C C38C F5E . . . . -142.3(19) ?
C35C C34C C38C F5C . . . . 7.6(12) ?
C33C C34C C38C F5C . . . . -173.3(12) ?
C35C C34C C38C F4E . . . . 151.5(13) ?
C33C C34C C38C F4E . . . . -29.4(13) ?
C35C C34C C38C F6C . . . . -109.7(9) ?
C33C C34C C38C F6C . . . . 69.4(10) ?
C34C C35C C36C C31C . . . . -1.0(5) ?
C34C C35C C36C C39C . . . . 172.5(3) ?
C34C C35C C36C C39E . . . . -154.7(6) ?
C32C C31C C36C C35C . . . . 4.3(4) ?
B1C C31C C36C C35C . . . . -174.7(3) ?
C32C C31C C36C C39C . . . . -168.4(3) ?
B1C C31C C36C C39C . . . . 12.5(5) ?
C32C C31C C36C C39E . . . . 156.4(6) ?
B1C C31C C36C C39E . . . . -22.6(7) ?
C35C C36C C39C F9C . . . . 152.6(4) ?
C31C C36C C39C F9C . . . . -34.0(6) ?
C35C C36C C39C F8C . . . . 33.2(5) ?
C31C C36C C39C F8C . . . . -153.3(4) ?
C35C C36C C39C F7C . . . . -85.1(3) ?
C31C C36C C39C F7C . . . . 88.3(4) ?
C35C C36C C39E F9E . . . . -152.7(18) ?
C31C C36C C39E F9E . . . . 52.(2) ?
C35C C36C C39E F8E . . . . 78.3(11) ?
C31C C36C C39E F8E . . . . -76.6(12) ?
C35C C36C C39E F7E . . . . -38.9(15) ?
C31C C36C C39E F7E . . . . 166.3(13) ?
