# Supplementary Information (SI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_p20240703e
_database_code_depnum_ccdc_archive 'CCDC 2453036'
loop_
_audit_author_name
_audit_author_address
'zhuojun li'
;nankai
China
;
_audit_update_record             
;
2025-05-21 deposited with the CCDC.	2026-04-01 downloaded from the CCDC.
;
_audit_creation_date             2025-01-16
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C10 H23 O2 Si, B C24 F20, 0.5[C6H5Cl]'
_chemical_formula_sum            'C34 H23 B F20 O2 Si'
_chemical_formula_weight         882.42
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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'

_cell_length_a                   11.11530(10)
_cell_length_b                   20.54670(10)
_cell_length_c                   17.47430(10)
_cell_angle_alpha                90
_cell_angle_beta                 108.4470(10)
_cell_angle_gamma                90
_cell_volume                     3785.77(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    44516
_cell_measurement_temperature    138.15
_cell_measurement_theta_max      78.6910
_cell_measurement_theta_min      3.4750
_shelx_estimated_absorpt_T_max   0.817
_shelx_estimated_absorpt_T_min   0.498
_exptl_absorpt_coefficient_mu    1.759
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.15281
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.548
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1768
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0419
_diffrn_reflns_av_unetI/netI     0.0190
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            58348
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.248
_diffrn_reflns_theta_min         3.426
_diffrn_ambient_temperature      138.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -84.00  35.00   0.50    0.50    --    5.00 -57.00 -30.00  238
  2  ω    -82.00  41.00   0.50    0.50    --  -48.80  38.00 120.00  246
  3  ω   -138.00 -16.00   0.50    0.50    --  -48.80 -64.00   1.94  244
  4  ω   -138.00 -18.00   0.50    0.50    --  -48.80 -57.00-120.00  240
  5  ω   -138.00 -15.00   0.50    0.50    --  -48.80 -39.00-101.19  246
  6  ω   -138.00 -18.00   0.50    0.50    --  -48.80 -57.00  60.00  240
  7  ω   -199.00 -79.00   0.50    0.50    -- -110.00 -44.00 -90.09  240
  8  ω   -144.00 -21.00   0.50    0.50    -- -110.00  72.00-180.00  246
  9  ω   -199.00 -77.00   0.50    0.50    -- -110.00 -69.00  33.79  244
 10  ω   -199.00 -80.00   0.50    0.50    -- -110.00 -49.00 165.31  238
 11  ω   -173.00 -78.00   0.50    0.50    -- -110.00 -68.00  11.19  190
 12  ω   -199.00 -76.00   0.50    0.50    -- -110.00 -72.00-128.96  246
 13  ω   -112.00 -86.00   0.50    0.50    -- -110.00  72.00-120.00   52
 14  ω   -108.00 -68.00   0.50    0.50    -- -110.00  72.00   0.00   80
 15  ω   -197.00 -93.00   0.50    0.50    -- -110.00 -57.00 -30.00  208
 16  ω   -160.00 -78.00   0.50    0.50    -- -110.00 -71.00 139.04  164
 17  ω   -106.00 -65.00   0.50    0.50    -- -110.00  72.00 150.00   82
 18  ω   -126.00 -65.00   0.50    0.50    -- -110.00  72.00-150.00  122
 19  ω   -103.00 -64.00   0.50    0.50    -- -110.00  72.00  30.00   78
 20  ω   -199.00-118.00   0.50    0.50    -- -110.00 -72.00   6.76  162
 21  ω   -177.00-151.00   0.50    0.50    -- -110.00 -72.00  30.00   52
 22  ω   -101.00 -76.00   0.50    0.50    -- -110.00 -72.00  30.00   50
 23  ω   -113.00 -21.00   0.50    0.50    -- -110.00  72.00 -30.00  184
 24  ω    -99.00 -63.00   0.50    0.50    -- -110.00  72.00 -90.00   72
 25  ω   -109.00 -73.00   0.50    0.50    -- -110.00  72.00 120.00   72
 26  ω    -99.00 -39.00   0.50    0.50    -- -110.00  72.00  90.00  120
 27  ω   -108.00 -28.00   0.50    0.50    -- -110.00  72.00  60.00  160
 28  ω   -155.00 -79.00   0.50    0.50    -- -110.00 -70.00  -6.86  152
 29  ω   -104.00 -79.00   0.50    0.50    -- -110.00 -70.00  19.68   50
 30  ω   -199.00-120.00   0.50    0.50    -- -110.00 -72.00-180.00  158
 31  ω   -197.00 -77.00   0.50    0.50    -- -110.00 -68.00  32.53  240
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RCD3): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0575538000
_diffrn_orient_matrix_UB_12      0.0682128000
_diffrn_orient_matrix_UB_13      -0.0230402000
_diffrn_orient_matrix_UB_21      0.1341641000
_diffrn_orient_matrix_UB_22      0.0297306000
_diffrn_orient_matrix_UB_23      0.0260747000
_diffrn_orient_matrix_UB_31      0.0061591000
_diffrn_orient_matrix_UB_32      -0.0092571000
_diffrn_orient_matrix_UB_33      -0.0861557000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6543
_reflns_number_total             6895
_reflns_odcompleteness_completeness 98.90
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.888
_refine_diff_density_min         -0.624
_refine_diff_density_rms         0.060
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     526
_refine_ls_number_reflns         6895
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0492
_refine_ls_R_factor_gt           0.0478
_refine_ls_restrained_S_all      1.037
_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)+(0.0771P)²+3.3485P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1366
_refine_ls_wR_factor_ref         0.1377
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C3(H3A,H3B), C5(H5A,H5B), C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B),
 C10(H10A,H10B)
1.b Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C4(H4A,H4B,H4C), C6(H6A,H6B,H6C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Si1 Si 0.34378(7) 0.10210(3) 0.20573(4) 0.04443(18) Uani 1 1 d . . . . .
O1 O 0.3841(2) 0.08788(8) 0.31215(12) 0.0518(5) Uani 1 1 d . . . . .
O2 O 0.3636(2) 0.05805(11) 0.46384(12) 0.0637(6) Uani 1 1 d . . . . .
C1 C 0.1770(3) 0.07571(15) 0.1629(2) 0.0584(7) Uani 1 1 d . . . . .
H1A H 0.148307 0.085435 0.104371 0.070 Uiso 1 1 calc R U . . .
H1B H 0.173816 0.027881 0.168843 0.070 Uiso 1 1 calc R U . . .
C2 C 0.0834(3) 0.1063(2) 0.1997(2) 0.0700(9) Uani 1 1 d . . . . .
H2A H -0.003388 0.095558 0.166639 0.105 Uiso 1 1 calc R U . . .
H2B H 0.094252 0.153702 0.201848 0.105 Uiso 1 1 calc R U . . .
H2C H 0.098951 0.089453 0.254487 0.105 Uiso 1 1 calc R U . . .
C3 C 0.3673(3) 0.19028(14) 0.19675(18) 0.0528(7) Uani 1 1 d . . . . .
H3A H 0.309942 0.214720 0.219627 0.063 Uiso 1 1 calc R U . . .
H3B H 0.455775 0.202057 0.227567 0.063 Uiso 1 1 calc R U . . .
C4 C 0.3394(3) 0.20881(17) 0.1067(2) 0.0642(9) Uani 1 1 d . . . . .
H4A H 0.252174 0.196466 0.076210 0.096 Uiso 1 1 calc R U . . .
H4B H 0.398483 0.185787 0.084791 0.096 Uiso 1 1 calc R U . . .
H4C H 0.349808 0.255862 0.102113 0.096 Uiso 1 1 calc R U . . .
C5 C 0.4570(3) 0.05062(15) 0.17531(17) 0.0529(7) Uani 1 1 d . . . . .
H5A H 0.436467 0.004410 0.181403 0.063 Uiso 1 1 calc R U . . .
H5B H 0.444785 0.058300 0.117416 0.063 Uiso 1 1 calc R U . . .
C6 C 0.5976(3) 0.06212(18) 0.2231(2) 0.0660(8) Uani 1 1 d . . . . .
H6A H 0.650665 0.033804 0.202042 0.099 Uiso 1 1 calc R U . . .
H6B H 0.612184 0.052157 0.280218 0.099 Uiso 1 1 calc R U . . .
H6C H 0.619367 0.107712 0.217621 0.099 Uiso 1 1 calc R U . . .
C7 C 0.4097(4) 0.02100(13) 0.3469(2) 0.0667(9) Uani 1 1 d . . . . .
H7A H 0.385925 -0.011810 0.303226 0.080 Uiso 1 1 calc R U . . .
H7B H 0.501079 0.015971 0.376901 0.080 Uiso 1 1 calc R U . . .
C8 C 0.3345(4) 0.01146(16) 0.40151(19) 0.0715(10) Uani 1 1 d . . . . .
H8A H 0.243208 0.014387 0.370303 0.086 Uiso 1 1 calc R U . . .
H8B H 0.350888 -0.032636 0.425379 0.086 Uiso 1 1 calc R U . . .
C9 C 0.3339(3) 0.12105(16) 0.43007(17) 0.0571(7) Uani 1 1 d . . . . .
H9A H 0.350312 0.153619 0.473931 0.069 Uiso 1 1 calc R U . . .
H9B H 0.242683 0.123058 0.398416 0.069 Uiso 1 1 calc R U . . .
C10 C 0.4106(3) 0.13686(13) 0.37726(17) 0.0496(6) Uani 1 1 d . . . . .
H10A H 0.388632 0.180854 0.353936 0.060 Uiso 1 1 calc R U . . .
H10B H 0.501904 0.136354 0.408865 0.060 Uiso 1 1 calc R U . . .
F1 F 0.69019(12) 0.32249(6) 0.85844(7) 0.0343(3) Uani 1 1 d . . . . .
F2 F 0.71053(14) 0.40893(7) 0.97331(9) 0.0445(3) Uani 1 1 d . . . . .
F3 F 0.87820(15) 0.39194(7) 1.12386(9) 0.0478(4) Uani 1 1 d . . . . .
F4 F 1.03135(14) 0.28476(7) 1.15517(8) 0.0464(3) Uani 1 1 d . . . . .
F5 F 1.01426(12) 0.19695(6) 1.03991(8) 0.0370(3) Uani 1 1 d . . . . .
F6 F 0.95676(12) 0.07026(6) 0.97060(8) 0.0387(3) Uani 1 1 d . . . . .
F7 F 0.84793(14) -0.00582(7) 1.05212(9) 0.0470(4) Uani 1 1 d . . . . .
F8 F 0.61159(14) 0.01823(7) 1.05508(8) 0.0431(3) Uani 1 1 d . . . . .
F9 F 0.47902(12) 0.12190(7) 0.97121(8) 0.0406(3) Uani 1 1 d . . . . .
F10 F 0.58415(11) 0.19852(6) 0.88571(7) 0.0323(3) Uani 1 1 d . . . . .
F11 F 0.61908(13) 0.11644(6) 0.76332(8) 0.0389(3) Uani 1 1 d . . . . .
F12 F 0.51726(15) 0.13899(7) 0.60819(8) 0.0506(4) Uani 1 1 d . . . . .
F13 F 0.58952(15) 0.24284(8) 0.53670(8) 0.0477(4) Uani 1 1 d . . . . .
F14 F 0.77319(14) 0.32495(7) 0.62818(8) 0.0454(3) Uani 1 1 d . . . . .
F15 F 0.88067(12) 0.30263(6) 0.78505(8) 0.0365(3) Uani 1 1 d . . . . .
F16 F 1.09893(12) 0.26472(6) 0.92406(8) 0.0374(3) Uani 1 1 d . . . . .
F17 F 1.29802(13) 0.22594(7) 0.88548(10) 0.0509(4) Uani 1 1 d . . . . .
F18 F 1.29391(15) 0.11217(8) 0.80386(10) 0.0547(4) Uani 1 1 d . . . . .
F19 F 1.07999(15) 0.03761(7) 0.76245(9) 0.0482(4) Uani 1 1 d . . . . .
F20 F 0.87555(13) 0.07656(6) 0.79779(8) 0.0377(3) Uani 1 1 d . . . . .
C17 C 0.85459(19) 0.25515(10) 0.94173(12) 0.0267(4) Uani 1 1 d . . . . .
C18 C 0.77970(19) 0.31040(10) 0.93032(12) 0.0280(4) Uani 1 1 d . . . . .
C19 C 0.7870(2) 0.35618(10) 0.98954(14) 0.0327(5) Uani 1 1 d . . . . .
C20 C 0.8718(2) 0.34803(11) 1.06569(14) 0.0346(5) Uani 1 1 d . . . . .
C21 C 0.9486(2) 0.29407(11) 1.08105(13) 0.0339(5) Uani 1 1 d . . . . .
C22 C 0.9382(2) 0.24968(10) 1.02012(13) 0.0295(4) Uani 1 1 d . . . . .
C23 C 0.77522(19) 0.13809(9) 0.92183(11) 0.0262(4) Uani 1 1 d . . . . .
C24 C 0.8372(2) 0.08506(10) 0.96621(12) 0.0294(4) Uani 1 1 d . . . . .
C25 C 0.7827(2) 0.04470(10) 1.00962(13) 0.0321(5) Uani 1 1 d . . . . .
C26 C 0.6624(2) 0.05648(10) 1.01108(12) 0.0311(4) Uani 1 1 d . . . . .
C27 C 0.5959(2) 0.10848(10) 0.96825(12) 0.0291(4) Uani 1 1 d . . . . .
C28 C 0.65331(19) 0.14745(10) 0.92538(12) 0.0271(4) Uani 1 1 d . . . . .
C29 C 0.7542(2) 0.20963(10) 0.78428(12) 0.0280(4) Uani 1 1 d . . . . .
C30 C 0.6614(2) 0.17017(10) 0.73457(13) 0.0318(4) Uani 1 1 d . . . . .
C31 C 0.6059(2) 0.18039(11) 0.65261(13) 0.0364(5) Uani 1 1 d . . . . .
C32 C 0.6427(2) 0.23267(12) 0.61626(13) 0.0367(5) Uani 1 1 d . . . . .
C33 C 0.7349(2) 0.27374(11) 0.66253(13) 0.0343(5) Uani 1 1 d . . . . .
C34 C 0.7879(2) 0.26148(10) 0.74383(13) 0.0304(4) Uani 1 1 d . . . . .
C35 C 0.9758(2) 0.17140(10) 0.86578(12) 0.0282(4) Uani 1 1 d . . . . .
C36 C 1.0874(2) 0.20692(10) 0.88485(13) 0.0312(4) Uani 1 1 d . . . . .
C37 C 1.1934(2) 0.18788(11) 0.86513(15) 0.0372(5) Uani 1 1 d . . . . .
C38 C 1.1923(2) 0.13088(12) 0.82389(14) 0.0382(5) Uani 1 1 d . . . . .
C39 C 1.0837(2) 0.09389(11) 0.80262(13) 0.0358(5) Uani 1 1 d . . . . .
C40 C 0.9807(2) 0.11459(10) 0.82314(13) 0.0312(4) Uani 1 1 d . . . . .
B1 B 0.8402(2) 0.19364(11) 0.87859(14) 0.0265(5) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Si1 O1 1.794(2) . ?
Si1 C1 1.847(3) . ?
Si1 C3 1.844(3) . ?
Si1 C5 1.846(3) . ?
O1 C7 1.493(3) . ?
O1 C10 1.477(3) . ?
O2 C8 1.409(4) . ?
O2 C9 1.418(4) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.523(5) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.553(4) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.539(4) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.467(5) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.477(4) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
F1 C18 1.356(2) . ?
F2 C19 1.351(2) . ?
F3 C20 1.344(3) . ?
F4 C21 1.344(3) . ?
F5 C22 1.350(2) . ?
F6 C24 1.342(2) . ?
F7 C25 1.347(2) . ?
F8 C26 1.342(2) . ?
F9 C27 1.345(2) . ?
F10 C28 1.355(2) . ?
F11 C30 1.357(3) . ?
F12 C31 1.347(3) . ?
F13 C32 1.344(3) . ?
F14 C33 1.346(3) . ?
F15 C34 1.352(3) . ?
F16 C36 1.357(3) . ?
F17 C37 1.352(3) . ?
F18 C38 1.340(3) . ?
F19 C39 1.347(3) . ?
F20 C40 1.358(3) . ?
C17 C18 1.384(3) . ?
C17 C22 1.396(3) . ?
C17 B1 1.652(3) . ?
C18 C19 1.382(3) . ?
C19 C20 1.376(3) . ?
C20 C21 1.373(3) . ?
C21 C22 1.379(3) . ?
C23 C24 1.387(3) . ?
C23 C28 1.389(3) . ?
C23 B1 1.655(3) . ?
C24 C25 1.386(3) . ?
C25 C26 1.367(3) . ?
C26 C27 1.378(3) . ?
C27 C28 1.383(3) . ?
C29 C30 1.381(3) . ?
C29 C34 1.393(3) . ?
C29 B1 1.655(3) . ?
C30 C31 1.384(3) . ?
C31 C32 1.374(3) . ?
C32 C33 1.376(4) . ?
C33 C34 1.378(3) . ?
C35 C36 1.386(3) . ?
C35 C40 1.395(3) . ?
C35 B1 1.657(3) . ?
C36 C37 1.385(3) . ?
C37 C38 1.373(4) . ?
C38 C39 1.375(4) . ?
C39 C40 1.371(3) . ?

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
O1 Si1 C1 105.20(13) . . ?
O1 Si1 C3 104.63(11) . . ?
O1 Si1 C5 103.62(12) . . ?
C3 Si1 C1 113.90(14) . . ?
C3 Si1 C5 114.23(14) . . ?
C5 Si1 C1 113.76(14) . . ?
C7 O1 Si1 121.67(17) . . ?
C10 O1 Si1 127.67(16) . . ?
C10 O1 C7 110.3(2) . . ?
C8 O2 C9 109.4(2) . . ?
Si1 C1 H1A 108.3 . . ?
Si1 C1 H1B 108.3 . . ?
H1A C1 H1B 107.4 . . ?
C2 C1 Si1 116.1(2) . . ?
C2 C1 H1A 108.3 . . ?
C2 C1 H1B 108.3 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
Si1 C3 H3A 109.7 . . ?
Si1 C3 H3B 109.7 . . ?
H3A C3 H3B 108.2 . . ?
C4 C3 Si1 109.8(2) . . ?
C4 C3 H3A 109.7 . . ?
C4 C3 H3B 109.7 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
Si1 C5 H5A 108.5 . . ?
Si1 C5 H5B 108.5 . . ?
H5A C5 H5B 107.5 . . ?
C6 C5 Si1 115.0(2) . . ?
C6 C5 H5A 108.5 . . ?
C6 C5 H5B 108.5 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
O1 C7 H7A 110.0 . . ?
O1 C7 H7B 110.0 . . ?
H7A C7 H7B 108.4 . . ?
C8 C7 O1 108.3(3) . . ?
C8 C7 H7A 110.0 . . ?
C8 C7 H7B 110.0 . . ?
O2 C8 C7 111.9(3) . . ?
O2 C8 H8A 109.2 . . ?
O2 C8 H8B 109.2 . . ?
C7 C8 H8A 109.2 . . ?
C7 C8 H8B 109.2 . . ?
H8A C8 H8B 107.9 . . ?
O2 C9 H9A 109.5 . . ?
O2 C9 H9B 109.5 . . ?
O2 C9 C10 110.9(3) . . ?
H9A C9 H9B 108.1 . . ?
C10 C9 H9A 109.5 . . ?
C10 C9 H9B 109.5 . . ?
O1 C10 C9 108.5(2) . . ?
O1 C10 H10A 110.0 . . ?
O1 C10 H10B 110.0 . . ?
C9 C10 H10A 110.0 . . ?
C9 C10 H10B 110.0 . . ?
H10A C10 H10B 108.4 . . ?
C18 C17 C22 113.00(18) . . ?
C18 C17 B1 127.20(18) . . ?
C22 C17 B1 119.19(17) . . ?
F1 C18 C17 121.00(18) . . ?
F1 C18 C19 114.92(18) . . ?
C19 C18 C17 124.07(19) . . ?
F2 C19 C18 120.3(2) . . ?
F2 C19 C20 119.58(19) . . ?
C20 C19 C18 120.1(2) . . ?
F3 C20 C19 120.4(2) . . ?
F3 C20 C21 120.9(2) . . ?
C21 C20 C19 118.7(2) . . ?
F4 C21 C20 119.8(2) . . ?
F4 C21 C22 121.0(2) . . ?
C20 C21 C22 119.2(2) . . ?
F5 C22 C17 118.99(18) . . ?
F5 C22 C21 116.14(18) . . ?
C21 C22 C17 124.9(2) . . ?
C24 C23 C28 113.74(18) . . ?
C24 C23 B1 125.83(18) . . ?
C28 C23 B1 119.83(17) . . ?
F6 C24 C23 121.18(19) . . ?
F6 C24 C25 115.44(18) . . ?
C25 C24 C23 123.4(2) . . ?
F7 C25 C24 120.7(2) . . ?
F7 C25 C26 119.03(19) . . ?
C26 C25 C24 120.25(19) . . ?
F8 C26 C25 119.87(19) . . ?
F8 C26 C27 121.0(2) . . ?
C25 C26 C27 119.12(19) . . ?
F9 C27 C26 119.77(19) . . ?
F9 C27 C28 121.27(19) . . ?
C26 C27 C28 118.91(19) . . ?
F10 C28 C23 119.21(18) . . ?
F10 C28 C27 116.18(18) . . ?
C27 C28 C23 124.60(19) . . ?
C30 C29 C34 113.36(19) . . ?
C30 C29 B1 126.18(18) . . ?
C34 C29 B1 119.59(18) . . ?
F11 C30 C29 121.46(18) . . ?
F11 C30 C31 114.39(19) . . ?
C29 C30 C31 124.1(2) . . ?
F12 C31 C30 120.4(2) . . ?
F12 C31 C32 119.8(2) . . ?
C32 C31 C30 119.8(2) . . ?
F13 C32 C31 120.1(2) . . ?
F13 C32 C33 121.0(2) . . ?
C31 C32 C33 118.9(2) . . ?
F14 C33 C32 120.0(2) . . ?
F14 C33 C34 120.7(2) . . ?
C32 C33 C34 119.3(2) . . ?
F15 C34 C29 119.34(18) . . ?
F15 C34 C33 116.10(19) . . ?
C33 C34 C29 124.5(2) . . ?
C36 C35 C40 112.70(19) . . ?
C36 C35 B1 127.27(18) . . ?
C40 C35 B1 119.59(19) . . ?
F16 C36 C35 121.12(19) . . ?
F16 C36 C37 114.9(2) . . ?
C37 C36 C35 124.0(2) . . ?
F17 C37 C36 120.0(2) . . ?
F17 C37 C38 119.7(2) . . ?
C38 C37 C36 120.3(2) . . ?
F18 C38 C37 120.9(2) . . ?
F18 C38 C39 120.8(2) . . ?
C37 C38 C39 118.3(2) . . ?
F19 C39 C38 119.7(2) . . ?
F19 C39 C40 120.8(2) . . ?
C40 C39 C38 119.5(2) . . ?
F20 C40 C35 118.75(19) . . ?
F20 C40 C39 116.07(19) . . ?
C39 C40 C35 125.2(2) . . ?
C17 B1 C23 100.77(15) . . ?
C17 B1 C29 114.61(16) . . ?
C17 B1 C35 113.66(17) . . ?
C23 B1 C35 114.74(16) . . ?
C29 B1 C23 113.17(17) . . ?
C29 B1 C35 100.57(16) . . ?

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
Si1 O1 C7 C8 -130.4(2) . . . . ?
Si1 O1 C10 C9 130.2(2) . . . . ?
O1 Si1 C1 C2 54.2(2) . . . . ?
O1 Si1 C3 C4 178.2(2) . . . . ?
O1 Si1 C5 C6 -54.2(3) . . . . ?
O1 C7 C8 O2 -58.5(4) . . . . ?
O2 C9 C10 O1 59.4(3) . . . . ?
C1 Si1 O1 C7 75.5(3) . . . . ?
C1 Si1 O1 C10 -111.7(2) . . . . ?
C1 Si1 C3 C4 -67.5(3) . . . . ?
C1 Si1 C5 C6 -167.8(2) . . . . ?
C3 Si1 O1 C7 -164.2(3) . . . . ?
C3 Si1 O1 C10 8.7(3) . . . . ?
C3 Si1 C1 C2 -59.8(3) . . . . ?
C3 Si1 C5 C6 59.0(3) . . . . ?
C5 Si1 O1 C7 -44.2(3) . . . . ?
C5 Si1 O1 C10 128.6(2) . . . . ?
C5 Si1 C1 C2 167.0(2) . . . . ?
C5 Si1 C3 C4 65.6(2) . . . . ?
C7 O1 C10 C9 -56.3(3) . . . . ?
C8 O2 C9 C10 -61.9(3) . . . . ?
C9 O2 C8 C7 62.0(4) . . . . ?
C10 O1 C7 C8 55.6(4) . . . . ?
F1 C18 C19 F2 -1.4(3) . . . . ?
F1 C18 C19 C20 178.07(19) . . . . ?
F2 C19 C20 F3 0.4(3) . . . . ?
F2 C19 C20 C21 179.9(2) . . . . ?
F3 C20 C21 F4 0.0(3) . . . . ?
F3 C20 C21 C22 179.2(2) . . . . ?
F4 C21 C22 F5 0.8(3) . . . . ?
F4 C21 C22 C17 179.6(2) . . . . ?
F6 C24 C25 F7 -0.5(3) . . . . ?
F6 C24 C25 C26 178.22(19) . . . . ?
F7 C25 C26 F8 0.6(3) . . . . ?
F7 C25 C26 C27 179.41(19) . . . . ?
F8 C26 C27 F9 0.9(3) . . . . ?
F8 C26 C27 C28 178.44(18) . . . . ?
F9 C27 C28 F10 -1.3(3) . . . . ?
F9 C27 C28 C23 177.61(18) . . . . ?
F11 C30 C31 F12 0.3(3) . . . . ?
F11 C30 C31 C32 -178.9(2) . . . . ?
F12 C31 C32 F13 0.6(3) . . . . ?
F12 C31 C32 C33 -179.0(2) . . . . ?
F13 C32 C33 F14 -0.1(3) . . . . ?
F13 C32 C33 C34 -179.5(2) . . . . ?
F14 C33 C34 F15 -1.5(3) . . . . ?
F14 C33 C34 C29 -179.84(19) . . . . ?
F16 C36 C37 F17 0.4(3) . . . . ?
F16 C36 C37 C38 -178.68(19) . . . . ?
F17 C37 C38 F18 0.4(3) . . . . ?
F17 C37 C38 C39 -178.7(2) . . . . ?
F18 C38 C39 F19 1.2(3) . . . . ?
F18 C38 C39 C40 -179.3(2) . . . . ?
F19 C39 C40 F20 -2.5(3) . . . . ?
F19 C39 C40 C35 178.85(19) . . . . ?
C17 C18 C19 F2 179.83(19) . . . . ?
C17 C18 C19 C20 -0.7(3) . . . . ?
C18 C17 C22 F5 178.14(18) . . . . ?
C18 C17 C22 C21 -0.6(3) . . . . ?
C18 C17 B1 C23 -104.0(2) . . . . ?
C18 C17 B1 C29 17.9(3) . . . . ?
C18 C17 B1 C35 132.8(2) . . . . ?
C18 C19 C20 F3 -179.1(2) . . . . ?
C18 C19 C20 C21 0.4(3) . . . . ?
C19 C20 C21 F4 -179.4(2) . . . . ?
C19 C20 C21 C22 -0.2(3) . . . . ?
C20 C21 C22 F5 -178.40(19) . . . . ?
C20 C21 C22 C17 0.4(3) . . . . ?
C22 C17 C18 F1 -177.90(18) . . . . ?
C22 C17 C18 C19 0.8(3) . . . . ?
C22 C17 B1 C23 66.4(2) . . . . ?
C22 C17 B1 C29 -171.75(18) . . . . ?
C22 C17 B1 C35 -56.9(2) . . . . ?
C23 C24 C25 F7 -179.5(2) . . . . ?
C23 C24 C25 C26 -0.8(3) . . . . ?
C24 C23 C28 F10 178.71(17) . . . . ?
C24 C23 C28 C27 -0.2(3) . . . . ?
C24 C23 B1 C17 -104.0(2) . . . . ?
C24 C23 B1 C29 133.2(2) . . . . ?
C24 C23 B1 C35 18.5(3) . . . . ?
C24 C25 C26 F8 -178.16(19) . . . . ?
C24 C25 C26 C27 0.7(3) . . . . ?
C25 C26 C27 F9 -177.88(19) . . . . ?
C25 C26 C27 C28 -0.4(3) . . . . ?
C26 C27 C28 F10 -178.80(17) . . . . ?
C26 C27 C28 C23 0.1(3) . . . . ?
C28 C23 C24 F6 -178.43(18) . . . . ?
C28 C23 C24 C25 0.5(3) . . . . ?
C28 C23 B1 C17 66.6(2) . . . . ?
C28 C23 B1 C29 -56.3(2) . . . . ?
C28 C23 B1 C35 -170.93(18) . . . . ?
C29 C30 C31 F12 179.0(2) . . . . ?
C29 C30 C31 C32 -0.2(4) . . . . ?
C30 C29 C34 F15 -177.87(18) . . . . ?
C30 C29 C34 C33 0.5(3) . . . . ?
C30 C29 B1 C17 -134.9(2) . . . . ?
C30 C29 B1 C23 -20.1(3) . . . . ?
C30 C29 B1 C35 102.8(2) . . . . ?
C30 C31 C32 F13 179.8(2) . . . . ?
C30 C31 C32 C33 0.3(3) . . . . ?
C31 C32 C33 F14 179.4(2) . . . . ?
C31 C32 C33 C34 0.0(3) . . . . ?
C32 C33 C34 F15 177.97(19) . . . . ?
C32 C33 C34 C29 -0.4(3) . . . . ?
C34 C29 C30 F11 178.46(18) . . . . ?
C34 C29 C30 C31 -0.1(3) . . . . ?
C34 C29 B1 C17 56.5(3) . . . . ?
C34 C29 B1 C23 171.27(17) . . . . ?
C34 C29 B1 C35 -65.9(2) . . . . ?
C35 C36 C37 F17 179.4(2) . . . . ?
C35 C36 C37 C38 0.3(3) . . . . ?
C36 C35 C40 F20 -177.35(17) . . . . ?
C36 C35 C40 C39 1.2(3) . . . . ?
C36 C35 B1 C17 -17.1(3) . . . . ?
C36 C35 B1 C23 -132.3(2) . . . . ?
C36 C35 B1 C29 105.9(2) . . . . ?
C36 C37 C38 F18 179.4(2) . . . . ?
C36 C37 C38 C39 0.4(3) . . . . ?
C37 C38 C39 F19 -179.7(2) . . . . ?
C37 C38 C39 C40 -0.2(3) . . . . ?
C38 C39 C40 F20 177.94(19) . . . . ?
C38 C39 C40 C35 -0.7(3) . . . . ?
C40 C35 C36 F16 177.89(18) . . . . ?
C40 C35 C36 C37 -1.0(3) . . . . ?
C40 C35 B1 C17 171.09(17) . . . . ?
C40 C35 B1 C23 55.8(2) . . . . ?
C40 C35 B1 C29 -65.9(2) . . . . ?
B1 C17 C18 F1 -7.0(3) . . . . ?
B1 C17 C18 C19 171.6(2) . . . . ?
B1 C17 C22 F5 6.5(3) . . . . ?
B1 C17 C22 C21 -172.3(2) . . . . ?
B1 C23 C24 F6 -7.4(3) . . . . ?
B1 C23 C24 C25 171.53(19) . . . . ?
B1 C23 C28 F10 7.1(3) . . . . ?
B1 C23 C28 C27 -171.81(18) . . . . ?
B1 C29 C30 F11 9.3(3) . . . . ?
B1 C29 C30 C31 -169.4(2) . . . . ?
B1 C29 C34 F15 -7.9(3) . . . . ?
B1 C29 C34 C33 170.5(2) . . . . ?
B1 C35 C36 F16 5.6(3) . . . . ?
B1 C35 C36 C37 -173.3(2) . . . . ?
B1 C35 C40 F20 -4.4(3) . . . . ?
B1 C35 C40 C39 174.20(19) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 122 electrons were 
found in a volume of 446Å³ in 1 void per unit cell. 
This is consistent with the presence of 
0.5[C6H5Cl] per Asymmetric Unit 
which account for 116 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.500 223.3 60.6 '1 C6H5Cl'
2 0.000 0.500 0.000 223.3 60.6 '1 C6H5Cl'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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 10.622
_oxdiff_exptl_absorpt_empirical_full_min 0.532
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_p20240703d
_database_code_depnum_ccdc_archive 'CCDC 2453038'
loop_
_audit_author_name
_audit_author_address
'zhuojun li'
;nankai
China
;
_audit_update_record             
;
2025-05-21 deposited with the CCDC.	2026-04-01 downloaded from the CCDC.
;
_audit_creation_date             2024-07-03
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'B C24 F20, 0.662(C5 H11 O2), C2 H4 O, 0.338(C3 H9 O)'
_chemical_formula_sum            'C30.32 H14.32 B F20 O2.66'
_chemical_formula_weight         812.02
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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'

_cell_length_a                   14.7733(6)
_cell_length_b                   11.3227(4)
_cell_length_c                   17.8844(6)
_cell_angle_alpha                90
_cell_angle_beta                 90.076(4)
_cell_angle_gamma                90
_cell_volume                     2991.59(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    10175
_cell_measurement_temperature    138.15
_cell_measurement_theta_max      76.5560
_cell_measurement_theta_min      4.5760
_shelx_estimated_absorpt_T_max   0.670
_shelx_estimated_absorpt_T_min   0.517
_exptl_absorpt_coefficient_mu    1.811
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.08204
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.803
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1610
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.24
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0375
_diffrn_reflns_av_unetI/netI     0.0239
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            27977
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.250
_diffrn_reflns_theta_min         2.991
_diffrn_ambient_temperature      138.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_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    -79.00  40.00   0.50    0.50    --  -48.50  63.00 -79.00  238
  2  ω    -78.00  40.00   0.50    0.50    --  -48.50  60.00 120.00  236
  3  ω   -137.00 -51.00   0.50    0.50    --  -48.50 -63.00 142.00  172
  4  ω   -133.00-106.00   0.50    0.51    -- -110.00  60.00 120.00   54
  5  ω   -157.00-117.00   0.50    0.51    -- -110.00 -63.00 142.00   80
  6  ω   -173.00-131.00   0.50    0.51    -- -110.00 -60.00 -18.00   84
  7  ω    -84.00 -43.00   0.50    0.51    -- -110.00  60.00 120.00   82
  8  ω    -85.00 -47.00   0.50    0.51    -- -110.00  63.00 -79.00   76
  9  ω   -139.00-112.00   0.50    0.51    -- -110.00  63.00 -79.00   54
 10  ω    -48.00 -23.00   0.50    0.50    --    5.00 -63.00 142.00   50
 11  ω     34.00  59.00   0.50    0.50    --    5.00  60.00 120.00   50
 12  ω    -65.00 -38.00   0.50    0.50    --  -48.50  57.00   0.00   54
 13  ω   -136.00 -20.00   0.50    0.50    --  -48.50 -57.00 -90.00  232
 14  ω    -17.00  10.00   0.50    0.50    --  -48.50  57.00   0.00   54
 15  ω    -77.00 -41.00   0.50    0.50    --  -48.50 -72.00  90.00   72
 16  ω   -106.00 -42.00   0.50    0.51    -- -110.00  57.00-180.00  128
 17  ω   -142.00 -22.00   0.50    0.51    -- -110.00  38.00 120.00  240
 18  ω   -198.00-115.00   0.50    0.51    -- -110.00 -38.00  60.00  166
 19  ω   -118.00 -55.00   0.50    0.51    -- -110.00  72.00  30.00  126
 20  ω   -198.00 -76.00   0.50    0.51    -- -110.00 -72.00  90.00  244
 21  ω   -146.00 -79.00   0.50    0.51    -- -110.00 -38.00-150.00  134
 22  ω   -197.00 -81.00   0.50    0.51    -- -110.00 -57.00 120.00  232
 23  ω    -59.00 -22.00   0.50    0.51    -- -110.00  38.00 -60.00   74
 24  ω   -136.00-109.00   0.50    0.51    -- -110.00  38.00 -60.00   54
 25  ω   -198.00 -78.00   0.50    0.51    -- -110.00 -38.00  30.00  240
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RCD3): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0462567000
_diffrn_orient_matrix_UB_12      -0.0843075000
_diffrn_orient_matrix_UB_13      0.0555962000
_diffrn_orient_matrix_UB_21      -0.0573911000
_diffrn_orient_matrix_UB_22      -0.0519240000
_diffrn_orient_matrix_UB_23      -0.0640118000
_diffrn_orient_matrix_UB_31      0.0738897000
_diffrn_orient_matrix_UB_32      -0.0933107000
_diffrn_orient_matrix_UB_33      -0.0147401000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4455
_reflns_number_total             5463
_reflns_odcompleteness_completeness 99.17
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.525
_refine_diff_density_min         -0.660
_refine_diff_density_rms         0.080
_refine_ls_extinction_coef       0.0013(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     510
_refine_ls_number_reflns         5463
_refine_ls_number_restraints     50
_refine_ls_R_factor_all          0.0973
_refine_ls_R_factor_gt           0.0861
_refine_ls_restrained_S_all      1.045
_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)+(0.1407P)²+4.0296P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2456
_refine_ls_wR_factor_ref         0.2595
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C2-C3 = C4-C5
 1.54 with sigma of 0.01
 O1A-C1A = O1A-C2A = O1A-C3A
 1.45 with sigma of 0.01
 C1A-C2A \\sim C1A-C3A \\sim C2A-C3A
 with sigma of 0.01
 C1-C2 \\sim C1-C5 \\sim C2-C5 \\sim C3-C4
 with sigma of 0.01
 O1-C3 \\sim O1-C4 \\sim O2-C2 \\sim O2-C5
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(C1) \\sim Ueq, Uanis(O1) \\sim Ueq, Uanis(C4) \\sim Ueq, Uanis(O2) \\sim
Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.2
Uanis(C3) \\sim Ueq, Uanis(O2) \\sim Ueq, Uanis(C4) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.2
Uanis(O1A) = Uanis(O1)
Uanis(C2) = Uanis(C2A)
Uanis(C5) = Uanis(C3A)
Uanis(C1) = Uanis(C1A)
4. Others
 Sof(O1A)=Sof(C3A)=Sof(H3AA)=Sof(H3AB)=Sof(H3AC)=Sof(C1A)=Sof(H1AA)=Sof(H1AB)=
 Sof(H1AC)=Sof(C2A)=Sof(H2AA)=Sof(H2AB)=Sof(H2AC)=1-FVAR(1)
 Sof(O1)=Sof(O2)=Sof(C1)=Sof(H1A)=Sof(H1B)=Sof(H1C)=Sof(C2)=Sof(H2A)=Sof(H2B)=
 Sof(C5)=Sof(H5A)=Sof(H5B)=Sof(C4)=Sof(H4A)=Sof(H4B)=Sof(C3)=Sof(H3A)=Sof(H3B)=
 FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C5(H5A,H5B), C4(H4A,H4B), C6(H6A,H6B), C7(H7A,H7B), C3(H3A,H3B)
5.b Me refined with riding coordinates:
 C1(H1A,H1B,H1C), C3A(H3AA,H3AB,H3AC), C1A(H1AA,H1AB,H1AC), C2A(H2AA,H2AB,H2AC)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.33213(17) 0.4701(2) 0.17792(16) 0.0724(7) Uani 1 1 d . . . . .
F2 F 0.2526(2) 0.3103(2) 0.09314(18) 0.0861(9) Uani 1 1 d . . . . .
F3 F 0.0727(2) 0.3245(3) 0.06269(17) 0.0862(9) Uani 1 1 d . . . . .
F4 F -0.02705(17) 0.5056(2) 0.12135(15) 0.0736(7) Uani 1 1 d . . . . .
F5 F 0.05156(15) 0.6668(2) 0.20802(13) 0.0615(6) Uani 1 1 d . . . . .
F6 F 0.11658(18) 0.9083(2) 0.24319(15) 0.0715(7) Uani 1 1 d . . . . .
F7 F 0.1140(2) 1.0687(3) 0.13706(19) 0.0923(10) Uani 1 1 d . . . . .
F8 F 0.2231(3) 1.0495(3) 0.01524(18) 0.1085(13) Uani 1 1 d . . . . .
F9 F 0.3361(3) 0.8615(3) 0.00277(18) 0.1109(12) Uani 1 1 d . . . . .
F10 F 0.3430(2) 0.6992(3) 0.11052(16) 0.0868(9) Uani 1 1 d . . . . .
F11 F 0.4148(2) 0.8357(3) 0.2268(2) 0.0989(11) Uani 1 1 d . . . . .
F12 F 0.5734(3) 0.7808(4) 0.2818(5) 0.211(4) Uani 1 1 d . . . . .
F13 F 0.5969(3) 0.5843(4) 0.3695(4) 0.190(3) Uani 1 1 d . . . . .
F14 F 0.4530(3) 0.4397(3) 0.3955(2) 0.1082(12) Uani 1 1 d . . . . .
F15 F 0.29348(18) 0.4875(2) 0.33490(15) 0.0729(7) Uani 1 1 d . . . . .
F16 F 0.10424(17) 0.5375(2) 0.33553(13) 0.0635(6) Uani 1 1 d . . . . .
F17 F 0.04088(19) 0.5894(3) 0.46977(14) 0.0771(8) Uani 1 1 d . . . . .
F18 F 0.0867(2) 0.7929(3) 0.53883(14) 0.0853(9) Uani 1 1 d . . . . .
F19 F 0.2028(2) 0.9471(2) 0.46988(15) 0.0820(8) Uani 1 1 d . . . . .
F20 F 0.26918(17) 0.8965(2) 0.33564(14) 0.0665(7) Uani 1 1 d . . . . .
C8 C 0.1959(3) 0.5761(3) 0.2003(2) 0.0532(9) Uani 1 1 d . . . . .
C9 C 0.2433(3) 0.4830(4) 0.1674(2) 0.0590(10) Uani 1 1 d . . . . .
C10 C 0.2020(3) 0.3984(4) 0.1231(3) 0.0657(11) Uani 1 1 d . . . . .
C11 C 0.1119(3) 0.4046(4) 0.1081(2) 0.0661(11) Uani 1 1 d . . . . .
C12 C 0.0621(3) 0.4951(4) 0.1379(2) 0.0603(10) Uani 1 1 d . . . . .
C13 C 0.1050(3) 0.5775(3) 0.1821(2) 0.0553(9) Uani 1 1 d . . . . .
C14 C 0.2334(3) 0.7967(3) 0.1847(2) 0.0595(10) Uani 1 1 d . . . . .
C15 C 0.1750(3) 0.8912(4) 0.1856(2) 0.0613(10) Uani 1 1 d . . . . .
C16 C 0.1717(4) 0.9775(4) 0.1299(3) 0.0732(13) Uani 1 1 d . . . . .
C17 C 0.2252(4) 0.9672(5) 0.0690(3) 0.0788(15) Uani 1 1 d . . . . .
C18 C 0.2839(4) 0.8731(5) 0.0631(3) 0.0839(16) Uani 1 1 d . . . . .
C19 C 0.2856(4) 0.7903(4) 0.1199(3) 0.0700(12) Uani 1 1 d . . . . .
C20 C 0.3453(3) 0.6622(4) 0.2756(2) 0.0601(10) Uani 1 1 d . . . . .
C21 C 0.4196(3) 0.7335(4) 0.2661(4) 0.0823(15) Uani 1 1 d . . . . .
C22 C 0.5031(4) 0.7073(6) 0.2962(6) 0.125(3) Uani 1 1 d . . . . .
C23 C 0.5159(4) 0.6090(6) 0.3386(6) 0.125(3) Uani 1 1 d . . . . .
C24 C 0.4442(4) 0.5361(5) 0.3520(3) 0.0844(15) Uani 1 1 d . . . . .
C25 C 0.3619(3) 0.5635(4) 0.3208(3) 0.0668(11) Uani 1 1 d . . . . .
C26 C 0.1889(3) 0.7161(3) 0.3264(2) 0.0530(9) Uani 1 1 d . . . . .
C27 C 0.1307(3) 0.6427(3) 0.3652(2) 0.0565(9) Uani 1 1 d . . . . .
C28 C 0.0975(3) 0.6662(4) 0.4352(2) 0.0619(10) Uani 1 1 d . . . . .
C29 C 0.1208(3) 0.7691(4) 0.4711(2) 0.0667(11) Uani 1 1 d . . . . .
C30 C 0.1792(3) 0.8453(4) 0.4354(2) 0.0638(11) Uani 1 1 d . . . . .
C31 C 0.2113(3) 0.8172(4) 0.3666(2) 0.0572(10) Uani 1 1 d . . . . .
B1 B 0.2405(3) 0.6880(4) 0.2470(2) 0.0522(10) Uani 1 1 d . . . . .
O1 O 0.2011(4) 0.2622(5) 0.3552(3) 0.0864(14) Uani 0.662(6) 1 d D U P A 1
O2 O 0.3528(10) 0.1334(14) 0.2975(8) 0.221(6) Uani 0.662(6) 1 d D U P A 1
O3 O 0.4232(4) 0.0577(9) 0.4730(4) 0.186(3) Uani 1 1 d . . . . .
C1 C 0.1178(14) 0.283(2) 0.3955(10) 0.105(4) Uani 0.662(6) 1 d D U P A 1
H1A H 0.129999 0.332973 0.438941 0.158 Uiso 0.662(6) 1 calc R U P A 1
H1B H 0.074155 0.321916 0.362525 0.158 Uiso 0.662(6) 1 calc R U P A 1
H1C H 0.092911 0.207005 0.412287 0.158 Uiso 0.662(6) 1 calc R U P A 1
C2 C 0.2755(7) 0.2282(11) 0.4030(6) 0.106(3) Uani 0.662(6) 1 d D . P A 1
H2A H 0.264571 0.147747 0.422741 0.127 Uiso 0.662(6) 1 calc R U P A 1
H2B H 0.279043 0.283074 0.446031 0.127 Uiso 0.662(6) 1 calc R U P A 1
C5 C 0.1907(15) 0.190(6) 0.2906(9) 0.173(5) Uani 0.662(6) 1 d D . P A 1
H5A H 0.154942 0.232997 0.252650 0.208 Uiso 0.662(6) 1 calc R U P A 1
H5B H 0.156228 0.117821 0.304433 0.208 Uiso 0.662(6) 1 calc R U P A 1
C4 C 0.2810(9) 0.1526(16) 0.2562(8) 0.171(6) Uani 0.662(6) 1 d D U P A 1
H4A H 0.269627 0.079315 0.227452 0.206 Uiso 0.662(6) 1 calc R U P A 1
H4B H 0.297539 0.214201 0.219400 0.206 Uiso 0.662(6) 1 calc R U P A 1
C6 C 0.4806(7) 0.1128(14) 0.5220(7) 0.195(6) Uani 1 1 d . . . . .
H6A H 0.445936 0.168814 0.553302 0.234 Uiso 1 1 calc R U . . .
H6B H 0.526412 0.158286 0.493690 0.234 Uiso 1 1 calc R U . . .
C7 C 0.4734(8) -0.0257(17) 0.4295(7) 0.220(8) Uani 1 1 d . . . . .
H7A H 0.518937 0.016586 0.399044 0.264 Uiso 1 1 calc R U . . .
H7B H 0.431767 -0.067367 0.394976 0.264 Uiso 1 1 calc R U . . .
C3 C 0.3660(7) 0.230(2) 0.3600(10) 0.246(11) Uani 0.662(6) 1 d D U P A 1
H3A H 0.417269 0.209919 0.393260 0.295 Uiso 0.662(6) 1 calc R U P A 1
H3B H 0.377071 0.308883 0.337567 0.295 Uiso 0.662(6) 1 calc R U P A 1
O1A O 0.1981(8) 0.1893(10) 0.3626(6) 0.0864(14) Uani 0.338(6) 1 d D . P A 2
C3A C 0.185(3) 0.186(13) 0.2823(11) 0.173(5) Uani 0.338(6) 1 d D . P A 2
H3AA H 0.119573 0.186310 0.271235 0.259 Uiso 0.338(6) 1 calc R U P A 2
H3AB H 0.213313 0.254525 0.259256 0.259 Uiso 0.338(6) 1 calc R U P A 2
H3AC H 0.211639 0.113275 0.262097 0.259 Uiso 0.338(6) 1 calc R U P A 2
C1A C 0.134(3) 0.263(5) 0.404(2) 0.105(4) Uani 0.338(6) 1 d D . P A 2
H1AA H 0.073749 0.256225 0.380309 0.158 Uiso 0.338(6) 1 calc R U P A 2
H1AB H 0.130178 0.235544 0.455623 0.158 Uiso 0.338(6) 1 calc R U P A 2
H1AC H 0.153637 0.345063 0.402508 0.158 Uiso 0.338(6) 1 calc R U P A 2
C2A C 0.2894(11) 0.189(2) 0.3898(14) 0.106(3) Uani 0.338(6) 1 d D . P A 2
H2AA H 0.289104 0.191584 0.444606 0.159 Uiso 0.338(6) 1 calc R U P A 2
H2AB H 0.319964 0.116660 0.373176 0.159 Uiso 0.338(6) 1 calc R U P A 2
H2AC H 0.321638 0.257910 0.370335 0.159 Uiso 0.338(6) 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 C9 1.334(5) . ?
F2 C10 1.356(5) . ?
F3 C11 1.348(5) . ?
F4 C12 1.354(5) . ?
F5 C13 1.364(5) . ?
F6 C15 1.359(5) . ?
F7 C16 1.346(6) . ?
F8 C17 1.339(5) . ?
F9 C18 1.334(7) . ?
F10 C19 1.345(6) . ?
F11 C21 1.355(6) . ?
F12 C22 1.355(8) . ?
F13 C23 1.347(6) . ?
F14 C24 1.346(7) . ?
F15 C25 1.352(6) . ?
F16 C27 1.361(5) . ?
F17 C28 1.357(5) . ?
F18 C29 1.340(5) . ?
F19 C30 1.352(5) . ?
F20 C31 1.358(5) . ?
C8 C9 1.397(6) . ?
C8 C13 1.382(6) . ?
C8 B1 1.654(5) . ?
C9 C10 1.384(6) . ?
C10 C11 1.360(7) . ?
C11 C12 1.370(7) . ?
C12 C13 1.376(6) . ?
C14 C15 1.375(6) . ?
C14 C19 1.396(7) . ?
C14 B1 1.663(6) . ?
C15 C16 1.396(6) . ?
C16 C17 1.351(8) . ?
C17 C18 1.378(8) . ?
C18 C19 1.382(7) . ?
C20 C21 1.374(7) . ?
C20 C25 1.400(6) . ?
C20 B1 1.655(6) . ?
C21 C22 1.378(7) . ?
C22 C23 1.360(10) . ?
C23 C24 1.364(9) . ?
C24 C25 1.372(6) . ?
C26 C27 1.383(6) . ?
C26 C31 1.391(5) . ?
C26 B1 1.644(6) . ?
C27 C28 1.372(6) . ?
C28 C29 1.374(7) . ?
C29 C30 1.376(7) . ?
C30 C31 1.358(6) . ?
O1 C1 1.444(18) . ?
O1 C2 1.444(11) . ?
O1 C5 1.43(4) . ?
O2 C4 1.309(16) . ?
O2 C3 1.58(2) . ?
O3 C6 1.368(12) . ?
O3 C7 1.431(14) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.545(9) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C4 1.528(9) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.48(2) 3_656 ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
O1A C3A 1.451(10) . ?
O1A C1A 1.462(10) . ?
O1A C2A 1.433(10) . ?
C3A H3AA 0.9800 . ?
C3A H3AB 0.9800 . ?
C3A H3AC 0.9800 . ?
C1A H1AA 0.9800 . ?
C1A H1AB 0.9800 . ?
C1A H1AC 0.9800 . ?
C2A H2AA 0.9800 . ?
C2A H2AB 0.9800 . ?
C2A H2AC 0.9800 . ?

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
C9 C8 B1 126.3(4) . . ?
C13 C8 C9 113.4(4) . . ?
C13 C8 B1 119.8(3) . . ?
F1 C9 C8 121.1(4) . . ?
F1 C9 C10 116.0(4) . . ?
C10 C9 C8 122.9(4) . . ?
F2 C10 C9 119.5(4) . . ?
F2 C10 C11 120.0(4) . . ?
C11 C10 C9 120.5(4) . . ?
F3 C11 C10 120.2(4) . . ?
F3 C11 C12 120.5(4) . . ?
C10 C11 C12 119.2(4) . . ?
F4 C12 C11 120.1(4) . . ?
F4 C12 C13 120.9(4) . . ?
C11 C12 C13 118.9(4) . . ?
F5 C13 C8 119.4(3) . . ?
F5 C13 C12 115.6(4) . . ?
C12 C13 C8 125.1(4) . . ?
C15 C14 C19 113.4(4) . . ?
C15 C14 B1 127.5(4) . . ?
C19 C14 B1 118.9(4) . . ?
F6 C15 C14 121.2(4) . . ?
F6 C15 C16 114.9(4) . . ?
C14 C15 C16 123.9(5) . . ?
F7 C16 C15 119.3(5) . . ?
F7 C16 C17 121.0(4) . . ?
C17 C16 C15 119.7(5) . . ?
F8 C17 C16 120.4(6) . . ?
F8 C17 C18 119.9(5) . . ?
C16 C17 C18 119.8(4) . . ?
F9 C18 C17 120.1(5) . . ?
F9 C18 C19 121.2(6) . . ?
C17 C18 C19 118.7(5) . . ?
F10 C19 C14 119.5(4) . . ?
F10 C19 C18 116.1(5) . . ?
C18 C19 C14 124.4(5) . . ?
C21 C20 C25 113.6(4) . . ?
C21 C20 B1 127.2(4) . . ?
C25 C20 B1 118.8(4) . . ?
F11 C21 C20 121.7(4) . . ?
F11 C21 C22 115.7(5) . . ?
C20 C21 C22 122.7(5) . . ?
F12 C22 C21 118.6(6) . . ?
F12 C22 C23 120.2(5) . . ?
C23 C22 C21 121.2(6) . . ?
F13 C23 C22 121.4(6) . . ?
F13 C23 C24 119.5(7) . . ?
C22 C23 C24 119.1(5) . . ?
F14 C24 C23 121.2(5) . . ?
F14 C24 C25 120.2(5) . . ?
C23 C24 C25 118.6(5) . . ?
F15 C25 C20 119.0(4) . . ?
F15 C25 C24 116.3(4) . . ?
C24 C25 C20 124.7(5) . . ?
C27 C26 C31 112.5(4) . . ?
C27 C26 B1 127.3(3) . . ?
C31 C26 B1 119.7(4) . . ?
F16 C27 C26 120.6(4) . . ?
F16 C27 C28 115.0(4) . . ?
C28 C27 C26 124.4(4) . . ?
F17 C28 C27 120.9(4) . . ?
F17 C28 C29 119.0(4) . . ?
C27 C28 C29 120.1(4) . . ?
F18 C29 C28 119.9(4) . . ?
F18 C29 C30 122.0(4) . . ?
C28 C29 C30 118.1(4) . . ?
F19 C30 C29 119.0(4) . . ?
F19 C30 C31 121.4(4) . . ?
C31 C30 C29 119.6(4) . . ?
F20 C31 C26 118.9(4) . . ?
F20 C31 C30 115.8(4) . . ?
C30 C31 C26 125.3(4) . . ?
C8 B1 C14 101.8(3) . . ?
C8 B1 C20 113.2(3) . . ?
C20 B1 C14 113.3(3) . . ?
C26 B1 C8 113.5(3) . . ?
C26 B1 C14 113.9(3) . . ?
C26 B1 C20 101.6(3) . . ?
C2 O1 C1 113.3(9) . . ?
C5 O1 C1 113.9(19) . . ?
C5 O1 C2 114.0(13) . . ?
C4 O2 C3 112.6(11) . . ?
C6 O3 C7 109.2(8) . . ?
O1 C1 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
O1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O1 C2 H2A 109.4 . . ?
O1 C2 H2B 109.4 . . ?
O1 C2 C3 111.1(8) . . ?
H2A C2 H2B 108.0 . . ?
C3 C2 H2A 109.4 . . ?
C3 C2 H2B 109.4 . . ?
O1 C5 H5A 109.0 . . ?
O1 C5 H5B 109.0 . . ?
O1 C5 C4 113(2) . . ?
H5A C5 H5B 107.8 . . ?
C4 C5 H5A 109.0 . . ?
C4 C5 H5B 109.0 . . ?
O2 C4 C5 121.7(10) . . ?
O2 C4 H4A 106.9 . . ?
O2 C4 H4B 106.9 . . ?
C5 C4 H4A 106.9 . . ?
C5 C4 H4B 106.9 . . ?
H4A C4 H4B 106.7 . . ?
O3 C6 H6A 109.5 . . ?
O3 C6 H6B 109.5 . . ?
O3 C6 C7 110.9(13) . 3_656 ?
H6A C6 H6B 108.1 . . ?
C7 C6 H6A 109.5 3_656 . ?
C7 C6 H6B 109.5 3_656 . ?
O3 C7 C6 111.0(11) . 3_656 ?
O3 C7 H7A 109.4 . . ?
O3 C7 H7B 109.4 . . ?
C6 C7 H7A 109.4 3_656 . ?
C6 C7 H7B 109.4 3_656 . ?
H7A C7 H7B 108.0 . . ?
O2 C3 H3A 111.0 . . ?
O2 C3 H3B 111.0 . . ?
C2 C3 O2 103.7(11) . . ?
C2 C3 H3A 111.0 . . ?
C2 C3 H3B 111.0 . . ?
H3A C3 H3B 109.0 . . ?
C3A O1A C1A 115.1(17) . . ?
C2A O1A C3A 117.7(17) . . ?
C2A O1A C1A 116.5(17) . . ?
O1A C3A H3AA 109.5 . . ?
O1A C3A H3AB 109.5 . . ?
O1A C3A H3AC 109.5 . . ?
H3AA C3A H3AB 109.5 . . ?
H3AA C3A H3AC 109.5 . . ?
H3AB C3A H3AC 109.5 . . ?
O1A C1A H1AA 109.5 . . ?
O1A C1A H1AB 109.5 . . ?
O1A C1A H1AC 109.5 . . ?
H1AA C1A H1AB 109.5 . . ?
H1AA C1A H1AC 109.5 . . ?
H1AB C1A H1AC 109.5 . . ?
O1A C2A H2AA 109.5 . . ?
O1A C2A H2AB 109.5 . . ?
O1A C2A H2AC 109.5 . . ?
H2AA C2A H2AB 109.5 . . ?
H2AA C2A H2AC 109.5 . . ?
H2AB C2A H2AC 109.5 . . ?

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
F1 C9 C10 F2 -0.5(6) . . . . ?
F1 C9 C10 C11 -179.1(4) . . . . ?
F2 C10 C11 F3 -1.0(7) . . . . ?
F2 C10 C11 C12 -179.1(4) . . . . ?
F3 C11 C12 F4 -0.7(6) . . . . ?
F3 C11 C12 C13 -177.9(4) . . . . ?
F4 C12 C13 F5 1.0(6) . . . . ?
F4 C12 C13 C8 -178.1(4) . . . . ?
F6 C15 C16 F7 0.6(6) . . . . ?
F6 C15 C16 C17 -178.1(4) . . . . ?
F7 C16 C17 F8 1.5(7) . . . . ?
F7 C16 C17 C18 179.9(4) . . . . ?
F8 C17 C18 F9 -2.4(7) . . . . ?
F8 C17 C18 C19 179.1(4) . . . . ?
F9 C18 C19 F10 0.4(7) . . . . ?
F9 C18 C19 C14 179.7(4) . . . . ?
F11 C21 C22 F12 -3.0(11) . . . . ?
F11 C21 C22 C23 178.0(7) . . . . ?
F12 C22 C23 F13 2.4(14) . . . . ?
F12 C22 C23 C24 -179.8(8) . . . . ?
F13 C23 C24 F14 -0.2(11) . . . . ?
F13 C23 C24 C25 179.2(7) . . . . ?
F14 C24 C25 F15 -1.6(7) . . . . ?
F14 C24 C25 C20 179.2(5) . . . . ?
F16 C27 C28 F17 -1.6(5) . . . . ?
F16 C27 C28 C29 179.1(3) . . . . ?
F17 C28 C29 F18 -0.9(6) . . . . ?
F17 C28 C29 C30 179.3(4) . . . . ?
F18 C29 C30 F19 0.1(6) . . . . ?
F18 C29 C30 C31 -179.6(4) . . . . ?
F19 C30 C31 F20 1.0(6) . . . . ?
F19 C30 C31 C26 -178.4(4) . . . . ?
C8 C9 C10 F2 -179.8(4) . . . . ?
C8 C9 C10 C11 1.6(7) . . . . ?
C9 C8 C13 F5 -177.3(3) . . . . ?
C9 C8 C13 C12 1.8(6) . . . . ?
C9 C8 B1 C14 103.7(4) . . . . ?
C9 C8 B1 C20 -18.2(6) . . . . ?
C9 C8 B1 C26 -133.4(4) . . . . ?
C9 C10 C11 F3 177.6(4) . . . . ?
C9 C10 C11 C12 -0.5(7) . . . . ?
C10 C11 C12 F4 177.4(4) . . . . ?
C10 C11 C12 C13 0.2(6) . . . . ?
C11 C12 C13 F5 178.2(4) . . . . ?
C11 C12 C13 C8 -0.9(6) . . . . ?
C13 C8 C9 F1 178.6(4) . . . . ?
C13 C8 C9 C10 -2.1(6) . . . . ?
C13 C8 B1 C14 -67.2(5) . . . . ?
C13 C8 B1 C20 170.8(4) . . . . ?
C13 C8 B1 C26 55.7(5) . . . . ?
C14 C15 C16 F7 -177.9(4) . . . . ?
C14 C15 C16 C17 3.3(7) . . . . ?
C15 C14 C19 F10 -177.3(4) . . . . ?
C15 C14 C19 C18 3.4(6) . . . . ?
C15 C14 B1 C8 107.0(4) . . . . ?
C15 C14 B1 C20 -131.1(4) . . . . ?
C15 C14 B1 C26 -15.6(5) . . . . ?
C15 C16 C17 F8 -179.8(4) . . . . ?
C15 C16 C17 C18 -1.4(7) . . . . ?
C16 C17 C18 F9 179.2(4) . . . . ?
C16 C17 C18 C19 0.7(7) . . . . ?
C17 C18 C19 F10 178.8(4) . . . . ?
C17 C18 C19 C14 -1.9(7) . . . . ?
C19 C14 C15 F6 177.4(4) . . . . ?
C19 C14 C15 C16 -4.1(6) . . . . ?
C19 C14 B1 C8 -66.8(4) . . . . ?
C19 C14 B1 C20 55.0(5) . . . . ?
C19 C14 B1 C26 170.5(4) . . . . ?
C20 C21 C22 F12 177.9(7) . . . . ?
C20 C21 C22 C23 -1.2(13) . . . . ?
C21 C20 C25 F15 179.3(4) . . . . ?
C21 C20 C25 C24 -1.6(7) . . . . ?
C21 C20 B1 C8 129.7(5) . . . . ?
C21 C20 B1 C14 14.5(6) . . . . ?
C21 C20 B1 C26 -108.2(5) . . . . ?
C21 C22 C23 F13 -178.6(8) . . . . ?
C21 C22 C23 C24 -0.8(14) . . . . ?
C22 C23 C24 F14 -178.0(7) . . . . ?
C22 C23 C24 C25 1.4(12) . . . . ?
C23 C24 C25 F15 179.0(6) . . . . ?
C23 C24 C25 C20 -0.2(9) . . . . ?
C25 C20 C21 F11 -176.9(5) . . . . ?
C25 C20 C21 C22 2.2(9) . . . . ?
C25 C20 B1 C8 -56.9(5) . . . . ?
C25 C20 B1 C14 -172.2(4) . . . . ?
C25 C20 B1 C26 65.2(4) . . . . ?
C26 C27 C28 F17 -179.7(4) . . . . ?
C26 C27 C28 C29 0.9(6) . . . . ?
C27 C26 C31 F20 179.0(3) . . . . ?
C27 C26 C31 C30 -1.6(6) . . . . ?
C27 C26 B1 C8 17.0(5) . . . . ?
C27 C26 B1 C14 133.0(4) . . . . ?
C27 C26 B1 C20 -104.8(4) . . . . ?
C27 C28 C29 F18 178.5(4) . . . . ?
C27 C28 C29 C30 -1.3(6) . . . . ?
C28 C29 C30 F19 180.0(4) . . . . ?
C28 C29 C30 C31 0.3(6) . . . . ?
C29 C30 C31 F20 -179.4(4) . . . . ?
C29 C30 C31 C26 1.3(6) . . . . ?
C31 C26 C27 F16 -177.6(3) . . . . ?
C31 C26 C27 C28 0.5(6) . . . . ?
C31 C26 B1 C8 -171.4(3) . . . . ?
C31 C26 B1 C14 -55.5(4) . . . . ?
C31 C26 B1 C20 66.8(4) . . . . ?
B1 C8 C9 F1 7.1(6) . . . . ?
B1 C8 C9 C10 -173.6(4) . . . . ?
B1 C8 C13 F5 -5.2(5) . . . . ?
B1 C8 C13 C12 173.9(4) . . . . ?
B1 C14 C15 F6 3.3(6) . . . . ?
B1 C14 C15 C16 -178.3(4) . . . . ?
B1 C14 C19 F10 -2.6(6) . . . . ?
B1 C14 C19 C18 178.1(4) . . . . ?
B1 C20 C21 F11 -3.2(8) . . . . ?
B1 C20 C21 C22 175.9(6) . . . . ?
B1 C20 C25 F15 5.0(6) . . . . ?
B1 C20 C25 C24 -175.8(5) . . . . ?
B1 C26 C27 F16 -5.5(6) . . . . ?
B1 C26 C27 C28 172.6(4) . . . . ?
B1 C26 C31 F20 6.3(5) . . . . ?
B1 C26 C31 C30 -174.3(4) . . . . ?
O1 C2 C3 O2 -62.9(16) . . . . ?
O1 C5 C4 O2 34(6) . . . . ?
C1 O1 C2 C3 -169.4(15) . . . . ?
C1 O1 C5 C4 -171(3) . . . . ?
C2 O1 C5 C4 -39(5) . . . . ?
C5 O1 C2 C3 58(3) . . . . ?
C4 O2 C3 C2 55(2) . . . . ?
C6 O3 C7 C6 57.5(17) . . . 3_656 ?
C7 O3 C6 C7 -57.4(16) . . . 3_656 ?
C3 O2 C4 C5 -44(4) . . . . ?

_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 9.445
_oxdiff_exptl_absorpt_empirical_full_min 0.463
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_p20240703f
_database_code_depnum_ccdc_archive 'CCDC 2453037'
loop_
_audit_author_name
_audit_author_address
'zhuojun li'
;nankai
China
;
_audit_update_record             
;
2025-05-21 deposited with the CCDC.	2026-04-01 downloaded from the CCDC.
;
_audit_creation_date             2024-07-04
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C5 H12 Br O, B C24 F20'
_chemical_formula_sum            'C29 H12 B Br F20 O'
_chemical_formula_weight         847.11
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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'

_cell_length_a                   14.57950(10)
_cell_length_b                   11.37660(10)
_cell_length_c                   17.94160(10)
_cell_angle_alpha                90
_cell_angle_beta                 90.4630(10)
_cell_angle_gamma                90
_cell_volume                     2975.79(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    39412
_cell_measurement_temperature    113.15
_cell_measurement_theta_max      78.6420
_cell_measurement_theta_min      2.5650
_shelx_estimated_absorpt_T_max   0.503
_shelx_estimated_absorpt_T_min   0.336
_exptl_absorpt_coefficient_mu    3.323
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.12398
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.891
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1656
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.24
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0362
_diffrn_reflns_av_unetI/netI     0.0141
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            50879
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.503
_diffrn_reflns_theta_min         3.031
_diffrn_ambient_temperature      113.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -84.00  35.00   0.50    0.50    --    5.00 -57.00  90.00  238
  2  ω   -138.00 -18.00   0.50    0.50    --  -48.80 -52.00 -18.92  240
  3  ω    -79.00  41.00   0.50    0.50    --  -48.80  57.00-150.00  240
  4  ω   -138.00 -18.00   0.50    0.50    --  -48.80 -60.00  61.94  240
  5  ω   -138.00 -14.00   0.50    0.50    --  -48.80 -72.00 -30.00  248
  6  ω   -138.00 -18.00   0.50    0.50    --  -48.80 -53.00  18.22  240
  7  ω   -138.00 -16.00   0.50    0.50    --  -48.80 -65.00 -83.96  244
  8  ω   -199.00 -80.00   0.50    0.50    -- -110.00 -49.00  93.94  238
  9  ω   -144.00 -21.00   0.50    0.50    -- -110.00  72.00  90.00  246
 10  ω   -199.00 -79.00   0.50    0.50    -- -110.00 -45.00 -81.26  240
 11  ω   -199.00 -78.00   0.50    0.50    -- -110.00 -64.00  -4.20  242
 12  ω   -144.00 -21.00   0.50    0.50    -- -110.00  72.00 -90.00  246
 13  ω   -144.00 -21.00   0.50    0.50    -- -110.00  72.00   0.00  246
 14  ω   -199.00 -76.00   0.50    0.50    -- -110.00 -72.00 -30.00  246
 15  ω   -190.00-124.00   0.50    0.50    -- -110.00 -47.00  48.06  132
 16  ω   -122.00 -22.00   0.50    0.50    -- -110.00  72.00-150.00  200
 17  ω   -198.00-127.00   0.50    0.50    -- -110.00 -19.00-180.00  142
 18  ω   -110.00 -76.00   0.50    0.50    -- -110.00  72.00 -60.00   68
 19  ω   -139.00 -87.00   0.50    0.50    -- -110.00  57.00 -90.00  104
 20  ω    -73.00 -22.00   0.50    0.50    -- -110.00  72.00  30.00  102
 21  ω    -99.00 -67.00   0.50    0.50    -- -110.00  72.00-180.00   64
 22  ω   -143.00 -24.00   0.50    0.50    -- -110.00  72.00 -30.00  238
 23  ω   -152.00-116.00   0.50    0.50    -- -110.00  19.00-150.00   72
 24  ω   -115.00 -71.00   0.50    0.50    -- -110.00  72.00  60.00   88
 25  ω   -144.00-108.00   0.50    0.50    -- -110.00  72.00-180.00   72
 26  ω    -73.00 -22.00   0.50    0.50    -- -110.00  19.00-150.00  102
 27  ω   -141.00 -81.00   0.50    0.50    -- -110.00  72.00  30.00  120
 28  ω   -170.00-102.00   0.50    0.50    -- -110.00 -71.00-134.20  136
 29  ω    -53.00 -22.00   0.50    0.50    -- -110.00  57.00 -90.00   62
 30  ω    -94.00 -21.00   0.50    0.50    -- -110.00  72.00-120.00  146
 31  ω   -188.00-111.00   0.50    0.50    -- -110.00 -43.00 -56.88  154
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RCD3): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0489844000
_diffrn_orient_matrix_UB_12      -0.0073021000
_diffrn_orient_matrix_UB_13      0.0762531000
_diffrn_orient_matrix_UB_21      -0.0926605000
_diffrn_orient_matrix_UB_22      -0.0230944000
_diffrn_orient_matrix_UB_23      0.0379473000
_diffrn_orient_matrix_UB_31      0.0134101000
_diffrn_orient_matrix_UB_32      -0.1332752000
_diffrn_orient_matrix_UB_33      -0.0107078000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5879
_reflns_number_total             6034
_reflns_odcompleteness_completeness 99.16
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.807
_refine_diff_density_min         -2.013
_refine_diff_density_rms         0.121
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     471
_refine_ls_number_reflns         6034
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0694
_refine_ls_R_factor_gt           0.0687
_refine_ls_restrained_S_all      1.041
_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)+(0.1244P)²+9.1296P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2108
_refine_ls_wR_factor_ref         0.2113
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B)
2.b Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C5(H5A,H5B,H5C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Br1 Br 0.52332(5) 0.67482(6) -0.02638(3) 0.0635(2) Uani 1 1 d . . . . .
O1 O 0.7830(2) 0.6891(3) 0.12748(17) 0.0401(7) Uani 1 1 d . . . . .
C1 C 0.5291(3) 0.6495(5) 0.0803(3) 0.0461(10) Uani 1 1 d . . . . .
H1A H 0.508724 0.721779 0.106051 0.055 Uiso 1 1 calc R U . . .
H1B H 0.486409 0.585397 0.093696 0.055 Uiso 1 1 calc R U . . .
C2 C 0.6245(3) 0.6181(4) 0.1070(3) 0.0448(10) Uani 1 1 d . . . . .
H2A H 0.647629 0.550549 0.077813 0.054 Uiso 1 1 calc R U . . .
H2B H 0.622319 0.594256 0.160002 0.054 Uiso 1 1 calc R U . . .
C3 C 0.6895(3) 0.7211(4) 0.0986(3) 0.0433(10) Uani 1 1 d . . . . .
H3A H 0.693477 0.743501 0.045394 0.052 Uiso 1 1 calc R U . . .
H3B H 0.665783 0.789478 0.126635 0.052 Uiso 1 1 calc R U . . .
C4 C 0.7895(4) 0.6801(6) 0.2087(3) 0.0607(14) Uani 1 1 d . . . . .
H4A H 0.783198 0.758425 0.230752 0.091 Uiso 1 1 calc R U . . .
H4B H 0.849112 0.646732 0.222737 0.091 Uiso 1 1 calc R U . . .
H4C H 0.740386 0.629014 0.226959 0.091 Uiso 1 1 calc R U . . .
C5 C 0.8563(4) 0.7676(5) 0.0983(3) 0.0488(11) Uani 1 1 d . . . . .
H5A H 0.853616 0.768517 0.043735 0.073 Uiso 1 1 calc R U . . .
H5B H 0.916430 0.738455 0.114770 0.073 Uiso 1 1 calc R U . . .
H5C H 0.847172 0.847488 0.117321 0.073 Uiso 1 1 calc R U . . .
F1 F 0.10270(15) 0.53876(19) 0.33291(12) 0.0300(5) Uani 1 1 d . . . . .
F2 F 0.04051(17) 0.5863(2) 0.46739(13) 0.0404(6) Uani 1 1 d . . . . .
F3 F 0.08806(18) 0.7865(3) 0.53898(12) 0.0426(6) Uani 1 1 d . . . . .
F4 F 0.20539(19) 0.9414(2) 0.47238(13) 0.0408(6) Uani 1 1 d . . . . .
F5 F 0.27034(15) 0.89591(19) 0.33676(12) 0.0310(5) Uani 1 1 d . . . . .
F6 F 0.41373(15) 0.8422(2) 0.22178(14) 0.0346(5) Uani 1 1 d . . . . .
F7 F 0.57956(16) 0.7842(2) 0.26749(17) 0.0463(6) Uani 1 1 d . . . . .
F8 F 0.60856(17) 0.5889(2) 0.35186(18) 0.0503(7) Uani 1 1 d . . . . .
F9 F 0.46225(17) 0.4475(2) 0.38672(15) 0.0408(6) Uani 1 1 d . . . . .
F10 F 0.29667(14) 0.49437(18) 0.33218(12) 0.0300(5) Uani 1 1 d . . . . .
F11 F 0.33138(15) 0.4785(2) 0.17396(13) 0.0350(5) Uani 1 1 d . . . . .
F12 F 0.24761(19) 0.3172(2) 0.09152(17) 0.0496(7) Uani 1 1 d . . . . .
F13 F 0.06585(19) 0.3321(2) 0.06178(16) 0.0481(7) Uani 1 1 d . . . . .
F14 F -0.03400(15) 0.5137(2) 0.11953(13) 0.0362(5) Uani 1 1 d . . . . .
F15 F 0.04652(14) 0.67286(18) 0.20654(12) 0.0277(4) Uani 1 1 d . . . . .
F16 F 0.11352(16) 0.9153(2) 0.24828(12) 0.0332(5) Uani 1 1 d . . . . .
F17 F 0.10950(19) 1.0817(2) 0.14621(15) 0.0438(6) Uani 1 1 d . . . . .
F18 F 0.2144(2) 1.0658(2) 0.02126(15) 0.0498(7) Uani 1 1 d . . . . .
F19 F 0.32542(19) 0.8759(3) 0.00285(13) 0.0465(6) Uani 1 1 d . . . . .
F20 F 0.33248(15) 0.7071(2) 0.10605(12) 0.0328(5) Uani 1 1 d . . . . .
C6 C 0.1877(2) 0.7178(3) 0.32556(18) 0.0217(6) Uani 1 1 d . . . . .
C7 C 0.1295(2) 0.6417(3) 0.36327(19) 0.0239(7) Uani 1 1 d . . . . .
C8 C 0.0969(3) 0.6635(3) 0.4344(2) 0.0290(8) Uani 1 1 d . . . . .
C9 C 0.1216(3) 0.7635(4) 0.47092(19) 0.0311(8) Uani 1 1 d . . . . .
C10 C 0.1802(3) 0.8418(3) 0.4372(2) 0.0298(8) Uani 1 1 d . . . . .
C11 C 0.2116(2) 0.8165(3) 0.3666(2) 0.0254(7) Uani 1 1 d . . . . .
C12 C 0.3455(2) 0.6687(3) 0.27175(19) 0.0231(7) Uani 1 1 d . . . . .
C13 C 0.4209(2) 0.7404(3) 0.2597(2) 0.0262(7) Uani 1 1 d . . . . .
C14 C 0.5087(3) 0.7134(4) 0.2847(2) 0.0324(8) Uani 1 1 d . . . . .
C15 C 0.5237(3) 0.6146(4) 0.3270(2) 0.0345(8) Uani 1 1 d . . . . .
C16 C 0.4509(3) 0.5432(3) 0.3439(2) 0.0304(8) Uani 1 1 d . . . . .
C17 C 0.3650(2) 0.5716(3) 0.3155(2) 0.0249(7) Uani 1 1 d . . . . .
C18 C 0.1928(2) 0.5827(3) 0.19801(18) 0.0215(6) Uani 1 1 d . . . . .
C19 C 0.2395(2) 0.4900(3) 0.1655(2) 0.0267(7) Uani 1 1 d . . . . .
C20 C 0.1980(3) 0.4051(3) 0.1216(2) 0.0318(8) Uani 1 1 d . . . . .
C21 C 0.1056(3) 0.4118(3) 0.1069(2) 0.0318(8) Uani 1 1 d . . . . .
C22 C 0.0558(2) 0.5025(3) 0.1364(2) 0.0275(7) Uani 1 1 d . . . . .
C23 C 0.0998(2) 0.5842(3) 0.18055(19) 0.0228(6) Uani 1 1 d . . . . .
C24 C 0.2277(2) 0.8038(3) 0.18512(19) 0.0231(7) Uani 1 1 d . . . . .
C25 C 0.1701(2) 0.9005(3) 0.18971(19) 0.0261(7) Uani 1 1 d . . . . .
C26 C 0.1651(3) 0.9881(3) 0.1356(2) 0.0325(8) Uani 1 1 d . . . . .
C27 C 0.2178(3) 0.9809(3) 0.0735(2) 0.0342(9) Uani 1 1 d . . . . .
C28 C 0.2740(3) 0.8851(4) 0.0644(2) 0.0329(8) Uani 1 1 d . . . . .
C29 C 0.2769(2) 0.7997(3) 0.1188(2) 0.0261(7) Uani 1 1 d . . . . .
B1 B 0.2382(3) 0.6938(3) 0.2452(2) 0.0213(7) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Br1 C1 1.936(5) . ?
O1 C3 1.499(5) . ?
O1 C4 1.463(6) . ?
O1 C5 1.492(6) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.511(7) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.516(7) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
F1 C7 1.348(4) . ?
F2 C8 1.344(4) . ?
F3 C9 1.345(4) . ?
F4 C10 1.346(4) . ?
F5 C11 1.358(4) . ?
F6 C13 1.347(4) . ?
F7 C14 1.348(5) . ?
F8 C15 1.344(4) . ?
F9 C16 1.342(4) . ?
F10 C17 1.363(4) . ?
F11 C19 1.353(4) . ?
F12 C20 1.349(4) . ?
F13 C21 1.344(4) . ?
F14 C22 1.347(4) . ?
F15 C23 1.358(4) . ?
F16 C25 1.351(4) . ?
F17 C26 1.352(5) . ?
F18 C27 1.347(4) . ?
F19 C28 1.344(5) . ?
F20 C29 1.350(4) . ?
C6 C7 1.392(5) . ?
C6 C11 1.386(5) . ?
C6 B1 1.647(5) . ?
C7 C8 1.387(5) . ?
C8 C9 1.360(6) . ?
C9 C10 1.377(6) . ?
C10 C11 1.381(5) . ?
C12 C13 1.387(5) . ?
C12 C17 1.383(5) . ?
C12 B1 1.657(5) . ?
C13 C14 1.387(5) . ?
C14 C15 1.373(6) . ?
C15 C16 1.372(6) . ?
C16 C17 1.386(5) . ?
C18 C19 1.386(5) . ?
C18 C23 1.390(5) . ?
C18 B1 1.656(5) . ?
C19 C20 1.383(5) . ?
C20 C21 1.372(6) . ?
C21 C22 1.370(6) . ?
C22 C23 1.376(5) . ?
C24 C25 1.387(5) . ?
C24 C29 1.395(5) . ?
C24 B1 1.658(5) . ?
C25 C26 1.394(5) . ?
C26 C27 1.360(6) . ?
C27 C28 1.374(6) . ?
C28 C29 1.378(5) . ?

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
C4 O1 C3 114.4(4) . . ?
C4 O1 C5 110.5(4) . . ?
C5 O1 C3 112.7(3) . . ?
Br1 C1 H1A 109.1 . . ?
Br1 C1 H1B 109.1 . . ?
H1A C1 H1B 107.9 . . ?
C2 C1 Br1 112.4(3) . . ?
C2 C1 H1A 109.1 . . ?
C2 C1 H1B 109.1 . . ?
C1 C2 H2A 109.4 . . ?
C1 C2 H2B 109.4 . . ?
C1 C2 C3 111.1(4) . . ?
H2A C2 H2B 108.0 . . ?
C3 C2 H2A 109.4 . . ?
C3 C2 H2B 109.4 . . ?
O1 C3 C2 110.2(4) . . ?
O1 C3 H3A 109.6 . . ?
O1 C3 H3B 109.6 . . ?
C2 C3 H3A 109.6 . . ?
C2 C3 H3B 109.6 . . ?
H3A C3 H3B 108.1 . . ?
O1 C4 H4A 109.5 . . ?
O1 C4 H4B 109.5 . . ?
O1 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
O1 C5 H5A 109.5 . . ?
O1 C5 H5B 109.5 . . ?
O1 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C6 B1 126.9(3) . . ?
C11 C6 C7 113.4(3) . . ?
C11 C6 B1 119.2(3) . . ?
F1 C7 C6 121.3(3) . . ?
F1 C7 C8 115.3(3) . . ?
C8 C7 C6 123.4(3) . . ?
F2 C8 C7 120.2(4) . . ?
F2 C8 C9 119.7(3) . . ?
C9 C8 C7 120.1(3) . . ?
F3 C9 C8 120.2(4) . . ?
F3 C9 C10 120.3(4) . . ?
C8 C9 C10 119.5(3) . . ?
F4 C10 C9 120.5(3) . . ?
F4 C10 C11 120.9(4) . . ?
C9 C10 C11 118.6(3) . . ?
F5 C11 C6 119.0(3) . . ?
F5 C11 C10 116.0(3) . . ?
C10 C11 C6 125.0(3) . . ?
C13 C12 B1 127.0(3) . . ?
C17 C12 C13 113.5(3) . . ?
C17 C12 B1 119.3(3) . . ?
F6 C13 C12 121.7(3) . . ?
F6 C13 C14 114.9(3) . . ?
C14 C13 C12 123.4(3) . . ?
F7 C14 C13 120.1(4) . . ?
F7 C14 C15 119.8(3) . . ?
C15 C14 C13 120.1(4) . . ?
F8 C15 C14 120.2(4) . . ?
F8 C15 C16 120.7(4) . . ?
C16 C15 C14 119.1(3) . . ?
F9 C16 C15 120.9(3) . . ?
F9 C16 C17 120.4(4) . . ?
C15 C16 C17 118.7(3) . . ?
F10 C17 C12 119.5(3) . . ?
F10 C17 C16 115.4(3) . . ?
C12 C17 C16 125.1(3) . . ?
C19 C18 C23 113.3(3) . . ?
C19 C18 B1 126.9(3) . . ?
C23 C18 B1 119.4(3) . . ?
F11 C19 C18 121.0(3) . . ?
F11 C19 C20 115.1(3) . . ?
C20 C19 C18 123.9(3) . . ?
F12 C20 C19 120.8(4) . . ?
F12 C20 C21 119.6(3) . . ?
C21 C20 C19 119.6(3) . . ?
F13 C21 C20 119.7(4) . . ?
F13 C21 C22 120.8(4) . . ?
C22 C21 C20 119.4(3) . . ?
F14 C22 C21 120.2(3) . . ?
F14 C22 C23 120.9(3) . . ?
C21 C22 C23 118.9(3) . . ?
F15 C23 C18 119.4(3) . . ?
F15 C23 C22 115.7(3) . . ?
C22 C23 C18 124.8(3) . . ?
C25 C24 C29 113.2(3) . . ?
C25 C24 B1 127.8(3) . . ?
C29 C24 B1 118.9(3) . . ?
F16 C25 C24 121.2(3) . . ?
F16 C25 C26 115.1(3) . . ?
C24 C25 C26 123.7(4) . . ?
F17 C26 C25 119.5(4) . . ?
F17 C26 C27 120.4(3) . . ?
C27 C26 C25 120.0(4) . . ?
F18 C27 C26 120.6(4) . . ?
F18 C27 C28 120.3(4) . . ?
C26 C27 C28 119.2(3) . . ?
F19 C28 C27 119.8(3) . . ?
F19 C28 C29 120.9(4) . . ?
C27 C28 C29 119.3(4) . . ?
F20 C29 C24 119.0(3) . . ?
F20 C29 C28 116.4(3) . . ?
C28 C29 C24 124.6(4) . . ?
C6 B1 C12 101.8(3) . . ?
C6 B1 C18 113.3(3) . . ?
C6 B1 C24 113.8(3) . . ?
C12 B1 C24 113.5(3) . . ?
C18 B1 C12 112.8(3) . . ?
C18 B1 C24 102.1(3) . . ?

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
Br1 C1 C2 C3 67.6(5) . . . . ?
C1 C2 C3 O1 178.3(4) . . . . ?
C4 O1 C3 C2 -72.3(5) . . . . ?
C5 O1 C3 C2 160.4(4) . . . . ?
F1 C7 C8 F2 -1.9(5) . . . . ?
F1 C7 C8 C9 178.3(3) . . . . ?
F2 C8 C9 F3 -1.7(5) . . . . ?
F2 C8 C9 C10 179.3(3) . . . . ?
F3 C9 C10 F4 0.9(5) . . . . ?
F3 C9 C10 C11 -178.5(3) . . . . ?
F4 C10 C11 F5 1.7(5) . . . . ?
F4 C10 C11 C6 -178.4(3) . . . . ?
F6 C13 C14 F7 -3.1(5) . . . . ?
F6 C13 C14 C15 177.0(3) . . . . ?
F7 C14 C15 F8 0.7(6) . . . . ?
F7 C14 C15 C16 -179.7(4) . . . . ?
F8 C15 C16 F9 1.5(6) . . . . ?
F8 C15 C16 C17 -178.4(4) . . . . ?
F9 C16 C17 F10 -2.3(5) . . . . ?
F9 C16 C17 C12 179.1(3) . . . . ?
F11 C19 C20 F12 1.2(6) . . . . ?
F11 C19 C20 C21 -177.2(3) . . . . ?
F12 C20 C21 F13 -1.2(6) . . . . ?
F12 C20 C21 C22 -178.7(4) . . . . ?
F13 C21 C22 F14 -0.8(6) . . . . ?
F13 C21 C22 C23 -178.1(3) . . . . ?
F14 C22 C23 F15 1.5(5) . . . . ?
F14 C22 C23 C18 -176.9(3) . . . . ?
F16 C25 C26 F17 3.0(5) . . . . ?
F16 C25 C26 C27 -178.8(3) . . . . ?
F17 C26 C27 F18 -1.0(5) . . . . ?
F17 C26 C27 C28 179.7(3) . . . . ?
F18 C27 C28 F19 -0.2(5) . . . . ?
F18 C27 C28 C29 179.5(3) . . . . ?
F19 C28 C29 F20 -1.0(5) . . . . ?
F19 C28 C29 C24 178.2(3) . . . . ?
C6 C7 C8 F2 179.7(3) . . . . ?
C6 C7 C8 C9 0.0(5) . . . . ?
C7 C6 C11 F5 178.1(3) . . . . ?
C7 C6 C11 C10 -1.8(5) . . . . ?
C7 C6 B1 C12 -105.4(4) . . . . ?
C7 C6 B1 C18 15.9(5) . . . . ?
C7 C6 B1 C24 132.0(3) . . . . ?
C7 C8 C9 F3 178.1(3) . . . . ?
C7 C8 C9 C10 -0.9(5) . . . . ?
C8 C9 C10 F4 179.9(3) . . . . ?
C8 C9 C10 C11 0.5(5) . . . . ?
C9 C10 C11 F5 -178.9(3) . . . . ?
C9 C10 C11 C6 1.0(6) . . . . ?
C11 C6 C7 F1 -177.0(3) . . . . ?
C11 C6 C7 C8 1.3(5) . . . . ?
C11 C6 B1 C12 66.2(4) . . . . ?
C11 C6 B1 C18 -172.5(3) . . . . ?
C11 C6 B1 C24 -56.4(4) . . . . ?
C12 C13 C14 F7 176.4(3) . . . . ?
C12 C13 C14 C15 -3.5(6) . . . . ?
C13 C12 C17 F10 179.4(3) . . . . ?
C13 C12 C17 C16 -1.9(5) . . . . ?
C13 C12 B1 C6 -110.7(4) . . . . ?
C13 C12 B1 C18 127.6(4) . . . . ?
C13 C12 B1 C24 12.1(5) . . . . ?
C13 C14 C15 F8 -179.5(4) . . . . ?
C13 C14 C15 C16 0.2(6) . . . . ?
C14 C15 C16 F9 -178.2(4) . . . . ?
C14 C15 C16 C17 1.9(6) . . . . ?
C15 C16 C17 F10 177.6(3) . . . . ?
C15 C16 C17 C12 -1.0(6) . . . . ?
C17 C12 C13 F6 -176.3(3) . . . . ?
C17 C12 C13 C14 4.2(5) . . . . ?
C17 C12 B1 C6 64.0(4) . . . . ?
C17 C12 B1 C18 -57.7(4) . . . . ?
C17 C12 B1 C24 -173.2(3) . . . . ?
C18 C19 C20 F12 179.9(4) . . . . ?
C18 C19 C20 C21 1.4(6) . . . . ?
C19 C18 C23 F15 -177.6(3) . . . . ?
C19 C18 C23 C22 0.7(5) . . . . ?
C19 C18 B1 C6 -131.0(3) . . . . ?
C19 C18 B1 C12 -16.0(5) . . . . ?
C19 C18 B1 C24 106.2(4) . . . . ?
C19 C20 C21 F13 177.3(4) . . . . ?
C19 C20 C21 C22 -0.2(6) . . . . ?
C20 C21 C22 F14 176.7(3) . . . . ?
C20 C21 C22 C23 -0.6(6) . . . . ?
C21 C22 C23 F15 178.7(3) . . . . ?
C21 C22 C23 C18 0.3(6) . . . . ?
C23 C18 C19 F11 177.0(3) . . . . ?
C23 C18 C19 C20 -1.6(5) . . . . ?
C23 C18 B1 C6 56.6(4) . . . . ?
C23 C18 B1 C12 171.6(3) . . . . ?
C23 C18 B1 C24 -66.2(4) . . . . ?
C24 C25 C26 F17 -177.4(3) . . . . ?
C24 C25 C26 C27 0.8(6) . . . . ?
C25 C24 C29 F20 -177.2(3) . . . . ?
C25 C24 C29 C28 3.6(5) . . . . ?
C25 C24 B1 C6 -12.2(5) . . . . ?
C25 C24 B1 C12 -128.0(4) . . . . ?
C25 C24 B1 C18 110.3(4) . . . . ?
C25 C26 C27 F18 -179.2(3) . . . . ?
C25 C26 C27 C28 1.5(5) . . . . ?
C26 C27 C28 F19 179.0(3) . . . . ?
C26 C27 C28 C29 -1.2(5) . . . . ?
C27 C28 C29 F20 179.2(3) . . . . ?
C27 C28 C29 C24 -1.5(6) . . . . ?
C29 C24 C25 F16 176.4(3) . . . . ?
C29 C24 C25 C26 -3.2(5) . . . . ?
C29 C24 B1 C6 172.2(3) . . . . ?
C29 C24 B1 C12 56.4(4) . . . . ?
C29 C24 B1 C18 -65.3(4) . . . . ?
B1 C6 C7 F1 -5.0(5) . . . . ?
B1 C6 C7 C8 173.3(3) . . . . ?
B1 C6 C11 F5 5.4(5) . . . . ?
B1 C6 C11 C10 -174.5(3) . . . . ?
B1 C12 C13 F6 -1.4(6) . . . . ?
B1 C12 C13 C14 179.1(3) . . . . ?
B1 C12 C17 F10 4.1(5) . . . . ?
B1 C12 C17 C16 -177.3(3) . . . . ?
B1 C18 C19 F11 4.2(5) . . . . ?
B1 C18 C19 C20 -174.5(3) . . . . ?
B1 C18 C23 F15 -4.2(5) . . . . ?
B1 C18 C23 C22 174.2(3) . . . . ?
B1 C24 C25 F16 0.6(5) . . . . ?
B1 C24 C25 C26 -179.0(3) . . . . ?
B1 C24 C29 F20 -0.9(5) . . . . ?
B1 C24 C29 C28 179.8(3) . . . . ?

_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 5.504
_oxdiff_exptl_absorpt_empirical_full_min 0.589
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_lzj-yimi
_database_code_depnum_ccdc_archive 'CCDC 2453488'
loop_
_audit_author_name
_audit_author_address
'zhuojun li'
;nankai
China
;
_audit_update_record             
;
2025-05-23 deposited with the CCDC.	2026-04-01 downloaded from the CCDC.
;
_audit_creation_date             2025-05-23
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.04.05 svn.rf049d14d for OlexSys, GUI svn.r7224)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '1(C10 H25 O Si), B C24 F20, 0.67[C5H12]'
_chemical_formula_sum            'C37.35 H33.04 B F20 O Si'
_chemical_formula_weight         916.78
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   19.62180(10)
_cell_length_b                   17.44020(10)
_cell_length_c                   21.7686(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7449.39(9)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    17801
_cell_measurement_temperature    99.8(8)
_cell_measurement_theta_max      75.6000
_cell_measurement_theta_min      5.0410
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.789
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.78238
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.635
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3713
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0347
_diffrn_reflns_av_unetI/netI     0.0264
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.958
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            35826
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.958
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.936
_diffrn_reflns_theta_min         5.072
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.8(8)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     13.00  39.00   0.50    0.58    --    0.00  48.00 122.00   52
  2  ω    -28.00  -3.00   0.50    0.58    --    0.00 -81.00 129.00   50
  3  ω    -57.00 -32.00   0.50    0.58    --    0.00 -48.00 -25.00   50
  4  ω    -21.00   4.00   0.50    0.58    --    0.00  81.00-107.00   50
  5  ω     95.00 135.00   0.50    2.34    --  101.30  48.00 122.00   80
  6  ω    122.00 148.00   0.50    2.34    --  101.30  81.00-107.00   52
  7  ω     74.00 125.00   0.50    2.34    --  101.30 -81.00 129.00  102
  8  ω     45.00  70.00   0.50    2.34    --  101.30 -48.00 -25.00   50
  9  ω      1.00  27.00   0.50    0.58    --    0.00 -82.00  90.00   52
 10  ω    -34.00  -9.00   0.50    0.58    --    0.00 -82.00  90.00   50
 11  ω      8.00  36.00   0.50    0.58    --    0.00  77.00-120.00   56
 12  ω    -35.00  29.00   0.50    0.58    --    0.00 -82.00 -60.00  128
 13  ω     12.00 110.00   0.50    2.34    --  101.30 -57.00 120.00  196
 14  ω     13.00 121.00   0.50    2.34    --  101.30 -38.00 -30.00  216
 15  ω    142.00 191.00   0.50    2.34    --  101.30  19.00-120.00   98
 16  ω    107.00 138.00   0.50    2.34    --  101.30  19.00-120.00   62
 17  ω    146.00 177.00   0.50    2.34    --  101.30  57.00 -30.00   62
 18  ω     77.00 103.00   0.50    2.34    --  101.30  57.00 -30.00   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0313183000
_diffrn_orient_matrix_UB_12      -0.0326572000
_diffrn_orient_matrix_UB_13      -0.0593733000
_diffrn_orient_matrix_UB_21      -0.0351172000
_diffrn_orient_matrix_UB_22      0.0775168000
_diffrn_orient_matrix_UB_23      -0.0122736000
_diffrn_orient_matrix_UB_31      0.0628362000
_diffrn_orient_matrix_UB_32      0.0270899000
_diffrn_orient_matrix_UB_33      -0.0364689000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
_diffrn_source_type              'Rigaku (Cu) X-ray DW Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6559
_reflns_number_total             7437
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.532
_refine_diff_density_min         -0.371
_refine_diff_density_rms         0.046
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     670
_refine_ls_number_reflns         7437
_refine_ls_number_restraints     78
_refine_ls_R_factor_all          0.0434
_refine_ls_R_factor_gt           0.0386
_refine_ls_restrained_S_all      1.045
_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)+(0.0549P)²+3.4994P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1031
_refine_ls_wR_factor_ref         0.1063
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 C1A-C2A = C3A-C4A = C5A-C6A = C7A-C8A = C9A-C10A
 1.54 with sigma of 0.01
 C8B-C7B = C10B-C9B
 1.54 with sigma of 0.02
 C4B-C3B = C2B-C1B = C6B-C5B
 1.54 with sigma of 0.02
 Si1A-O1A
 1.8 with sigma of 0.01
 O1A-C9A = O1A-C7A
 1.48 with sigma of 0.01
 Si1B-C1B \\sim Si1B-C3B \\sim Si1B-C5B
 with sigma of 0.01
 C1B-C3B \\sim C1B-C5B \\sim C3B-C5B
 with sigma of 0.01
 Si1-C1 \\sim Si1-C3 \\sim Si1-C5 \\sim Si1A-C1A \\sim Si1A-C3A \\sim Si1A-C5A
 with sigma of 0.01
 O1B-C1B \\sim O1B-C3B \\sim O1B-C5B
 with sigma of 0.01
 O1A-C1A \\sim O1A-C3A \\sim O1A-C5A
 with sigma of 0.01
 Si1A-C7A \\sim Si1A-C9A
 with sigma of 0.01
2. Uiso/Uaniso restraints and constraints
Uanis(C7B) \\sim Ueq, Uanis(C5A) \\sim Ueq, Uanis(C6A) \\sim Ueq, Uanis(C8B)
\\sim Ueq, Uanis(C2B) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.2
Uanis(C10A) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C10A) = Uanis(C10B)
Uanis(C7B) = Uanis(C5A)
Uanis(C6A) = Uanis(C8B)
Uanis(C7A) = Uanis(C6B) = Uanis(C5B) = Uanis(C8A)
Uanis(C3B) = Uanis(C3A) = Uanis(C4A) = Uanis(C4B)
Uanis(C6A) = Uanis(C8B) = Uanis(C8)
Uanis(C1A) = Uanis(C1)
Uanis(C2A) = Uanis(C2)
Uanis(C2) = Uanis(C2B) = Uanis(C2A)
3. Others
 1*[Sof(Si1)+Sof(O1)+Sof(C1)+Sof(H1A)+Sof(H1B)+Sof(C2)+Sof(H2A)+Sof(H2B)+
 Sof(H2C)+Sof(C3)+Sof(H3A)+Sof(H3B)+Sof(C4)+Sof(H4A)+Sof(H4B)+Sof(H4C)+Sof(C5)+
 Sof(H5A)+Sof(H5B)+Sof(C6)+Sof(H6A)+Sof(H6B)+Sof(H6C)+Sof(C7)+Sof(H7A)+Sof(H7B)+
 Sof(C8)+Sof(H8A)+Sof(H8B)+Sof(H8C)+Sof(C9)+Sof(H9A)+Sof(H9B)+Sof(C10)+
 Sof(H10A)+Sof(H10B)+Sof(H10C)]+1*[Sof(Si1A)+Sof(O1A)+Sof(C1A)+Sof(H1AA)+
 Sof(H1AB)+Sof(C2A)+Sof(H2AA)+Sof(H2AB)+Sof(H2AC)+Sof(C3A)+Sof(H3AA)+Sof(H3AB)+
 Sof(C4A)+Sof(H4AA)+Sof(H4AB)+Sof(H4AC)+Sof(C5A)+Sof(H5AA)+Sof(H5AB)+Sof(C6A)+
 Sof(H6AA)+Sof(H6AB)+Sof(H6AC)+Sof(C7A)+Sof(H7AA)+Sof(H7AB)+Sof(C8A)+Sof(H8AA)+
 Sof(H8AB)+Sof(H8AC)+Sof(C9A)+Sof(H9AA)+Sof(H9AB)+Sof(C10A)+Sof(H10D)+Sof(H10E)+
 Sof(H10F)]+1*[Sof(Si1B)+Sof(O1B)+Sof(C3B)+Sof(H3BA)+Sof(H3BB)+Sof(C4B)+
 Sof(H4BA)+Sof(H4BB)+Sof(H4BC)+Sof(C1B)+Sof(H1BA)+Sof(H1BB)+Sof(C7B)+Sof(H7BA)+
 Sof(H7BB)+Sof(C5B)+Sof(H5BA)+Sof(H5BB)+Sof(C9B)+Sof(H9BA)+Sof(H9BB)+Sof(C10B)+
 Sof(H10G)+Sof(H10H)+Sof(H10I)+Sof(C8B)+Sof(H8BA)+Sof(H8BB)+Sof(H8BC)+Sof(C2B)+
 Sof(H2BA)+Sof(H2BB)+Sof(H2BC)+Sof(C6B)+Sof(H6BA)+Sof(H6BB)+Sof(H6BC)]=1 with
 esd of 0.0001
 Sof(Si1)=Sof(O1)=Sof(C1)=Sof(H1A)=Sof(H1B)=Sof(C2)=Sof(H2A)=Sof(H2B)=Sof(H2C)=
 Sof(C3)=Sof(H3A)=Sof(H3B)=Sof(C4)=Sof(H4A)=Sof(H4B)=Sof(H4C)=Sof(C5)=Sof(H5A)=
 Sof(H5B)=Sof(C6)=Sof(H6A)=Sof(H6B)=Sof(H6C)=Sof(C7)=Sof(H7A)=Sof(H7B)=Sof(C8)=
 Sof(H8A)=Sof(H8B)=Sof(H8C)=Sof(C9)=Sof(H9A)=Sof(H9B)=Sof(C10)=Sof(H10A)=
 Sof(H10B)=Sof(H10C)=FVAR(1)
 Sof(Si1A)=Sof(O1A)=Sof(C1A)=Sof(H1AA)=Sof(H1AB)=Sof(C2A)=Sof(H2AA)=Sof(H2AB)=
 Sof(H2AC)=Sof(C3A)=Sof(H3AA)=Sof(H3AB)=Sof(C4A)=Sof(H4AA)=Sof(H4AB)=Sof(H4AC)=
 Sof(C5A)=Sof(H5AA)=Sof(H5AB)=Sof(C6A)=Sof(H6AA)=Sof(H6AB)=Sof(H6AC)=Sof(C7A)=
 Sof(H7AA)=Sof(H7AB)=Sof(C8A)=Sof(H8AA)=Sof(H8AB)=Sof(H8AC)=Sof(C9A)=Sof(H9AA)=
 Sof(H9AB)=Sof(C10A)=Sof(H10D)=Sof(H10E)=Sof(H10F)=FVAR(2)
 Sof(Si1B)=Sof(O1B)=Sof(C3B)=Sof(H3BA)=Sof(H3BB)=Sof(C4B)=Sof(H4BA)=Sof(H4BB)=
 Sof(H4BC)=Sof(C1B)=Sof(H1BA)=Sof(H1BB)=Sof(C7B)=Sof(H7BA)=Sof(H7BB)=Sof(C5B)=
 Sof(H5BA)=Sof(H5BB)=Sof(C9B)=Sof(H9BA)=Sof(H9BB)=Sof(C10B)=Sof(H10G)=Sof(H10H)=
 Sof(H10I)=Sof(C8B)=Sof(H8BA)=Sof(H8BB)=Sof(H8BC)=Sof(C2B)=Sof(H2BA)=Sof(H2BB)=
 Sof(H2BC)=Sof(C6B)=Sof(H6BA)=Sof(H6BB)=Sof(H6BC)=FVAR(3)
4.a Secondary CH2 refined with riding coordinates:
 C1A(H1AA,H1AB), C3A(H3AA,H3AB), C5A(H5AA,H5AB), C7A(H7AA,H7AB), C9A(H9AA,
 H9AB), C1(H1A,H1B), C3(H3A,H3B), C5(H5A,H5B), C7(H7A,H7B), C9(H9A,H9B),
 C3B(H3BA,H3BB), C1B(H1BA,H1BB), C7B(H7BA,H7BB), C5B(H5BA,H5BB), C9B(H9BA,H9BB)
4.b Idealised Me refined as rotating group:
 C2A(H2AA,H2AB,H2AC), C4A(H4AA,H4AB,H4AC), C6A(H6AA,H6AB,H6AC), C8A(H8AA,H8AB,
 H8AC), C10A(H10D,H10E,H10F), C2(H2A,H2B,H2C), C4(H4A,H4B,H4C), C6(H6A,H6B,H6C),
  C8(H8A,H8B,H8C), C10(H10A,H10B,H10C), C4B(H4BA,H4BB,H4BC), C10B(H10G,H10H,
 H10I), C8B(H8BA,H8BB,H8BC), C2B(H2BA,H2BB,H2BC), C6B(H6BA,H6BB,H6BC)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Si1 Si 0.34071(4) 0.64405(3) 0.64128(3) 0.02413(19) Uani 0.7610(18) 1 d D . P A
1
Si1A Si 0.3856(4) 0.6362(5) 0.6822(3) 0.038(2) Uani 0.1174(19) 1 d D . P B 2
O1A O 0.4085(5) 0.6950(5) 0.6184(4) 0.036(3) Uani 0.1174(19) 1 d D . P B 2
C1A C 0.373(2) 0.5401(7) 0.6465(10) 0.0344(7) Uani 0.1174(19) 1 d D . P B 2
H1AA H 0.330744 0.541066 0.621546 0.041 Uiso 0.1174(19) 1 calc R U P B 2
H1AB H 0.411536 0.529288 0.618583 0.041 Uiso 0.1174(19) 1 calc R U P B 2
C2A C 0.3676(16) 0.4753(15) 0.6943(15) 0.0373(10) Uani 0.1174(19) 1 d D . P B 2
H2AA H 0.403870 0.437700 0.687068 0.056 Uiso 0.1174(19) 1 calc R U P B 2
H2AB H 0.323145 0.450050 0.690537 0.056 Uiso 0.1174(19) 1 calc R U P B 2
H2AC H 0.372374 0.496723 0.735674 0.056 Uiso 0.1174(19) 1 calc R U P B 2
C3A C 0.3004(8) 0.6725(12) 0.7050(11) 0.061(4) Uani 0.1174(19) 1 d D . P B 2
H3AA H 0.294572 0.659967 0.749086 0.073 Uiso 0.1174(19) 1 calc R U P B 2
H3AB H 0.302355 0.729077 0.702141 0.073 Uiso 0.1174(19) 1 calc R U P B 2
C4A C 0.2350(13) 0.6476(16) 0.6727(14) 0.061(4) Uani 0.1174(19) 1 d D . P B 2
H4AA H 0.237298 0.661989 0.629224 0.091 Uiso 0.1174(19) 1 calc R U P B 2
H4AB H 0.195838 0.672853 0.691931 0.091 Uiso 0.1174(19) 1 calc R U P B 2
H4AC H 0.229860 0.591824 0.676124 0.091 Uiso 0.1174(19) 1 calc R U P B 2
C5A C 0.3983(12) 0.7018(13) 0.7490(7) 0.101(7) Uani 0.1174(19) 1 d D U P B 2
H5AA H 0.388444 0.754345 0.734241 0.121 Uiso 0.1174(19) 1 calc R U P B 2
H5AB H 0.362578 0.689051 0.779436 0.121 Uiso 0.1174(19) 1 calc R U P B 2
C6A C 0.4656(11) 0.7056(17) 0.7838(12) 0.0585(9) Uani 0.1174(19) 1 d D U P B 2
H6AA H 0.491912 0.749962 0.769585 0.088 Uiso 0.1174(19) 1 calc R U P B 2
H6AB H 0.491674 0.658598 0.776409 0.088 Uiso 0.1174(19) 1 calc R U P B 2
H6AC H 0.456507 0.710785 0.827902 0.088 Uiso 0.1174(19) 1 calc R U P B 2
C7A C 0.3694(12) 0.6938(15) 0.5598(7) 0.050(4) Uani 0.1174(19) 1 d D . P B 2
H7AA H 0.355857 0.746635 0.548671 0.060 Uiso 0.1174(19) 1 calc R U P B 2
H7AB H 0.327411 0.663008 0.565266 0.060 Uiso 0.1174(19) 1 calc R U P B 2
C8A C 0.4126(15) 0.6591(14) 0.5080(10) 0.050(4) Uani 0.1174(19) 1 d D . P B 2
H8AA H 0.383615 0.649245 0.472242 0.076 Uiso 0.1174(19) 1 calc R U P B 2
H8AB H 0.432930 0.610925 0.522103 0.076 Uiso 0.1174(19) 1 calc R U P B 2
H8AC H 0.448795 0.695171 0.496716 0.076 Uiso 0.1174(19) 1 calc R U P B 2
C9A C 0.4582(7) 0.7587(8) 0.6229(8) 0.031(4) Uani 0.1174(19) 1 d D . P B 2
H9AA H 0.477925 0.769201 0.581864 0.038 Uiso 0.1174(19) 1 calc R U P B 2
H9AB H 0.495799 0.743928 0.650823 0.038 Uiso 0.1174(19) 1 calc R U P B 2
C10A C 0.4230(13) 0.8313(12) 0.6474(10) 0.037(3) Uani 0.1174(19) 1 d D U P B 2
H10D H 0.384065 0.843980 0.621080 0.055 Uiso 0.1174(19) 1 calc R U P B 2
H10E H 0.455446 0.874048 0.647240 0.055 Uiso 0.1174(19) 1 calc R U P B 2
H10F H 0.407085 0.822195 0.689413 0.055 Uiso 0.1174(19) 1 calc R U P B 2
Si1B Si 0.3834(4) 0.6333(4) 0.6564(4) 0.0407(19) Uani 0.1216(19) 1 d D . P C 3
F1 F 0.61806(5) 0.67504(6) 0.68377(5) 0.0350(2) Uani 1 1 d . . . . .
F2 F 0.64367(6) 0.81106(6) 0.72974(5) 0.0440(3) Uani 1 1 d . . . . .
F3 F 0.76184(7) 0.88553(6) 0.70392(6) 0.0498(3) Uani 1 1 d . . . . .
F4 F 0.85161(6) 0.82168(7) 0.62288(6) 0.0512(3) Uani 1 1 d . . . . .
F5 F 0.82320(5) 0.68807(6) 0.56913(5) 0.0342(2) Uani 1 1 d . . . . .
F6 F 0.83577(5) 0.58642(6) 0.66607(5) 0.0331(2) Uani 1 1 d . . . . .
F7 F 0.92769(5) 0.47594(7) 0.66417(5) 0.0416(3) Uani 1 1 d . . . . .
F8 F 0.91435(6) 0.35370(6) 0.58699(5) 0.0451(3) Uani 1 1 d . . . . .
F9 F 0.80547(6) 0.34654(6) 0.51005(5) 0.0421(3) Uani 1 1 d . . . . .
F10 F 0.71248(5) 0.45800(5) 0.50934(5) 0.0333(2) Uani 1 1 d . . . . .
F11 F 0.70074(5) 0.54611(6) 0.71254(4) 0.0318(2) Uani 1 1 d . . . . .
F12 F 0.61170(6) 0.45538(7) 0.76894(5) 0.0455(3) Uani 1 1 d . . . . .
F13 F 0.50607(6) 0.39172(7) 0.70511(6) 0.0452(3) Uani 1 1 d . . . . .
F14 F 0.49140(5) 0.42474(6) 0.58346(5) 0.0373(2) Uani 1 1 d . . . . .
F15 F 0.57723(5) 0.51794(5) 0.52700(4) 0.0318(2) Uani 1 1 d . . . . .
F16 F 0.58294(5) 0.67623(6) 0.55947(5) 0.0331(2) Uani 1 1 d . . . . .
F17 F 0.54499(6) 0.73963(6) 0.45363(6) 0.0452(3) Uani 1 1 d . . . . .
F18 F 0.62467(7) 0.72634(7) 0.35213(5) 0.0513(3) Uani 1 1 d . . . . .
F19 F 0.74671(6) 0.65074(7) 0.36023(5) 0.0449(3) Uani 1 1 d . . . . .
F20 F 0.78552(5) 0.58737(6) 0.46435(5) 0.0362(2) Uani 1 1 d . . . . .
O1 O 0.40578(11) 0.68545(14) 0.68923(10) 0.0299(5) Uani 0.7610(18) 1 d . . P A
1
O1B O 0.4289(7) 0.7097(8) 0.6893(6) 0.040(4) Uani 0.1216(19) 1 d D . P C 3
C1 C 0.3624(2) 0.54085(14) 0.63340(15) 0.0344(7) Uani 0.7610(18) 1 d D . P A 1
H1A H 0.334357 0.518871 0.599936 0.041 Uiso 0.7610(18) 1 calc R U P A 1
H1B H 0.410728 0.536695 0.620797 0.041 Uiso 0.7610(18) 1 calc R U P A 1
C2 C 0.3518(3) 0.4915(3) 0.6921(3) 0.0373(10) Uani 0.7610(18) 1 d . . P A 1
H2A H 0.363430 0.438003 0.683219 0.056 Uiso 0.7610(18) 1 calc R U P A 1
H2B H 0.303987 0.494632 0.705020 0.056 Uiso 0.7610(18) 1 calc R U P A 1
H2C H 0.381131 0.510759 0.725080 0.056 Uiso 0.7610(18) 1 calc R U P A 1
C3 C 0.26100(14) 0.65972(14) 0.68528(12) 0.0273(5) Uani 0.7610(18) 1 d D . P A
1
H3A H 0.267302 0.641345 0.727936 0.033 Uiso 0.7610(18) 1 calc R U P A 1
H3B H 0.250891 0.715296 0.686887 0.033 Uiso 0.7610(18) 1 calc R U P A 1
C4 C 0.20053(14) 0.61725(17) 0.65582(12) 0.0375(6) Uani 0.7610(18) 1 d . . P A
1
H4A H 0.193348 0.636461 0.614012 0.056 Uiso 0.7610(18) 1 calc R U P A 1
H4B H 0.159361 0.626060 0.680318 0.056 Uiso 0.7610(18) 1 calc R U P A 1
H4C H 0.210353 0.562188 0.654369 0.056 Uiso 0.7610(18) 1 calc R U P A 1
C5 C 0.34599(13) 0.69678(17) 0.56752(12) 0.0289(6) Uani 0.7610(18) 1 d D . P A
1
H5A H 0.304501 0.685677 0.543223 0.035 Uiso 0.7610(18) 1 calc R U P A 1
H5B H 0.346434 0.752472 0.576310 0.035 Uiso 0.7610(18) 1 calc R U P A 1
C6 C 0.40933(17) 0.6769(2) 0.5281(2) 0.0352(8) Uani 0.7610(18) 1 d . . P A 1
H6A H 0.409716 0.708882 0.491121 0.053 Uiso 0.7610(18) 1 calc R U P A 1
H6B H 0.407552 0.622687 0.516261 0.053 Uiso 0.7610(18) 1 calc R U P A 1
H6C H 0.450780 0.686412 0.552034 0.053 Uiso 0.7610(18) 1 calc R U P A 1
C7 C 0.46936(13) 0.64517(15) 0.70747(15) 0.0479(7) Uani 0.7610(18) 1 d . . P A
1
H7A H 0.462860 0.589322 0.701787 0.057 Uiso 0.7610(18) 1 calc R U P A 1
H7B H 0.506757 0.661591 0.679930 0.057 Uiso 0.7610(18) 1 calc R U P A 1
C8 C 0.48954(18) 0.6598(2) 0.77139(17) 0.0585(9) Uani 0.7610(18) 1 d . . P A 1
H8A H 0.500414 0.714241 0.776459 0.088 Uiso 0.7610(18) 1 calc R U P A 1
H8B H 0.529719 0.628836 0.781458 0.088 Uiso 0.7610(18) 1 calc R U P A 1
H8C H 0.451963 0.645949 0.798901 0.088 Uiso 0.7610(18) 1 calc R U P A 1
C9 C 0.40568(12) 0.77045(13) 0.69799(11) 0.0334(5) Uani 0.7610(18) 1 d . . P A
1
H9A H 0.411220 0.782353 0.742174 0.040 Uiso 0.7610(18) 1 calc R U P A 1
H9B H 0.361328 0.791546 0.684399 0.040 Uiso 0.7610(18) 1 calc R U P A 1
C10 C 0.46201(16) 0.8077(2) 0.66227(15) 0.0408(7) Uani 0.7610(18) 1 d . . P A 1
H10A H 0.458845 0.792485 0.619042 0.061 Uiso 0.7610(18) 1 calc R U P A 1
H10B H 0.506098 0.791528 0.678957 0.061 Uiso 0.7610(18) 1 calc R U P A 1
H10C H 0.457886 0.863605 0.665487 0.061 Uiso 0.7610(18) 1 calc R U P A 1
C11 C 0.72039(8) 0.67201(9) 0.62474(7) 0.0251(3) Uani 1 1 d . . . . .
C12 C 0.67724(9) 0.70792(9) 0.66598(8) 0.0282(3) Uani 1 1 d . . . . .
C13 C 0.68941(9) 0.77903(9) 0.69192(8) 0.0311(4) Uani 1 1 d . . . . .
C14 C 0.74854(10) 0.81728(10) 0.67826(8) 0.0347(4) Uani 1 1 d . . . . .
C15 C 0.79360(9) 0.78471(10) 0.63714(9) 0.0338(4) Uani 1 1 d . . . . .
C16 C 0.77817(8) 0.71488(9) 0.61094(8) 0.0280(3) Uani 1 1 d . . . . .
C17 C 0.76921(8) 0.53033(9) 0.58608(7) 0.0254(3) Uani 1 1 d . . . . .
C18 C 0.82540(8) 0.52959(9) 0.62480(8) 0.0280(3) Uani 1 1 d . . . . .
C19 C 0.87433(9) 0.47199(10) 0.62571(8) 0.0319(4) Uani 1 1 d . . . . .
C20 C 0.86796(9) 0.41022(10) 0.58683(8) 0.0330(4) Uani 1 1 d . . . . .
C21 C 0.81285(10) 0.40715(9) 0.54773(8) 0.0326(4) Uani 1 1 d . . . . .
C22 C 0.76562(9) 0.46567(9) 0.54847(8) 0.0281(3) Uani 1 1 d . . . . .
C23 C 0.64332(8) 0.53977(9) 0.61720(7) 0.0248(3) Uani 1 1 d . . . . .
C24 C 0.64805(8) 0.51928(9) 0.67873(8) 0.0275(3) Uani 1 1 d . . . . .
C25 C 0.60290(9) 0.47208(10) 0.70914(8) 0.0325(4) Uani 1 1 d . . . . .
C26 C 0.54950(9) 0.44021(10) 0.67711(9) 0.0329(4) Uani 1 1 d . . . . .
C27 C 0.54241(8) 0.45695(9) 0.61569(8) 0.0294(3) Uani 1 1 d . . . . .
C28 C 0.58855(8) 0.50580(9) 0.58718(8) 0.0273(3) Uani 1 1 d . . . . .
C29 C 0.68503(8) 0.62574(9) 0.51778(7) 0.0270(3) Uani 1 1 d . . . . .
C30 C 0.62517(9) 0.66767(9) 0.51078(8) 0.0289(3) Uani 1 1 d . . . . .
C31 C 0.60427(9) 0.70155(10) 0.45679(9) 0.0336(4) Uani 1 1 d . . . . .
C32 C 0.64476(10) 0.69527(11) 0.40537(8) 0.0382(4) Uani 1 1 d . . . . .
C33 C 0.70545(10) 0.65666(10) 0.40975(8) 0.0347(4) Uani 1 1 d . . . . .
C34 C 0.72468(9) 0.62326(10) 0.46508(8) 0.0300(3) Uani 1 1 d . . . . .
B1 B 0.70485(9) 0.59179(10) 0.58630(8) 0.0244(3) Uani 1 1 d . . . . .
C3B C 0.2924(6) 0.6593(9) 0.6626(9) 0.061(4) Uani 0.1216(19) 1 d D . P C 3
H3BA H 0.284090 0.669678 0.706716 0.073 Uiso 0.1216(19) 1 calc R U P C 3
H3BB H 0.287413 0.708985 0.641171 0.073 Uiso 0.1216(19) 1 calc R U P C 3
C4B C 0.2336(10) 0.6101(12) 0.6413(12) 0.061(4) Uani 0.1216(19) 1 d D . P C 3
H4BA H 0.246545 0.582969 0.603666 0.091 Uiso 0.1216(19) 1 calc R U P C 3
H4BB H 0.193967 0.642742 0.633081 0.091 Uiso 0.1216(19) 1 calc R U P C 3
H4BC H 0.222142 0.572812 0.673340 0.091 Uiso 0.1216(19) 1 calc R U P C 3
C1B C 0.4061(8) 0.5480(7) 0.7035(7) 0.045(4) Uani 0.1216(19) 1 d D . P C 3
H1BA H 0.454689 0.534539 0.697742 0.054 Uiso 0.1216(19) 1 calc R U P C 3
H1BB H 0.398081 0.558433 0.747631 0.054 Uiso 0.1216(19) 1 calc R U P C 3
C7B C 0.4248(15) 0.729(2) 0.7591(15) 0.101(7) Uani 0.1216(19) 1 d D U P C 3
H7BA H 0.420357 0.785587 0.764161 0.121 Uiso 0.1216(19) 1 calc R U P C 3
H7BB H 0.383831 0.705021 0.776989 0.121 Uiso 0.1216(19) 1 calc R U P C 3
C5B C 0.4142(8) 0.6244(8) 0.5765(5) 0.050(4) Uani 0.1216(19) 1 d D . P C 3
H5BA H 0.464626 0.626866 0.577769 0.060 Uiso 0.1216(19) 1 calc R U P C 3
H5BB H 0.402025 0.572375 0.562032 0.060 Uiso 0.1216(19) 1 calc R U P C 3
C9B C 0.4656(9) 0.7692(12) 0.6535(12) 0.040(5) Uani 0.1216(19) 1 d D . P C 3
H9BA H 0.487038 0.745427 0.617028 0.048 Uiso 0.1216(19) 1 calc R U P C 3
H9BB H 0.502070 0.791928 0.679071 0.048 Uiso 0.1216(19) 1 calc R U P C 3
C10B C 0.4167(11) 0.8319(12) 0.6330(9) 0.037(3) Uani 0.1216(19) 1 d D . P C 3
H10G H 0.380863 0.809519 0.607203 0.055 Uiso 0.1216(19) 1 calc R U P C 3
H10H H 0.441662 0.870625 0.609332 0.055 Uiso 0.1216(19) 1 calc R U P C 3
H10I H 0.395975 0.856024 0.669097 0.055 Uiso 0.1216(19) 1 calc R U P C 3
C8B C 0.4868(11) 0.7021(17) 0.7926(12) 0.0585(9) Uani 0.1216(19) 1 d D U P C 3
H8BA H 0.527758 0.719479 0.770840 0.088 Uiso 0.1216(19) 1 calc R U P C 3
H8BB H 0.486524 0.645997 0.794448 0.088 Uiso 0.1216(19) 1 calc R U P C 3
H8BC H 0.486774 0.723078 0.834335 0.088 Uiso 0.1216(19) 1 calc R U P C 3
C2B C 0.360(2) 0.482(2) 0.681(2) 0.0373(10) Uani 0.1216(19) 1 d D U P C 3
H2BA H 0.364030 0.476676 0.636540 0.056 Uiso 0.1216(19) 1 calc R U P C 3
H2BB H 0.312407 0.493282 0.691878 0.056 Uiso 0.1216(19) 1 calc R U P C 3
H2BC H 0.373841 0.434018 0.701025 0.056 Uiso 0.1216(19) 1 calc R U P C 3
C6B C 0.3908(17) 0.6803(18) 0.5282(14) 0.050(4) Uani 0.1216(19) 1 d D . P C 3
H6BA H 0.385052 0.653413 0.488968 0.076 Uiso 0.1216(19) 1 calc R U P C 3
H6BB H 0.424797 0.721002 0.523449 0.076 Uiso 0.1216(19) 1 calc R U P C 3
H6BC H 0.347153 0.702856 0.540625 0.076 Uiso 0.1216(19) 1 calc R U P C 3


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Si1 O1 1.800(2) . ?
Si1 C1 1.857(3) . ?
Si1 C3 1.854(3) . ?
Si1 C5 1.853(3) . ?
Si1A O1A 1.785(8) . ?
Si1A C1A 1.864(8) . ?
Si1A C3A 1.855(8) . ?
Si1A C5A 1.865(8) . ?
O1A C7A 1.488(9) . ?
O1A C9A 1.482(9) . ?
C1A H1AA 0.9900 . ?
C1A H1AB 0.9900 . ?
C1A C2A 1.541(10) . ?
C2A H2AA 0.9800 . ?
C2A H2AB 0.9800 . ?
C2A H2AC 0.9800 . ?
C3A H3AA 0.9900 . ?
C3A H3AB 0.9900 . ?
C3A C4A 1.527(10) . ?
C4A H4AA 0.9800 . ?
C4A H4AB 0.9800 . ?
C4A H4AC 0.9800 . ?
C5A H5AA 0.9900 . ?
C5A H5AB 0.9900 . ?
C5A C6A 1.525(10) . ?
C6A H6AA 0.9800 . ?
C6A H6AB 0.9800 . ?
C6A H6AC 0.9800 . ?
C7A H7AA 0.9900 . ?
C7A H7AB 0.9900 . ?
C7A C8A 1.534(10) . ?
C8A H8AA 0.9800 . ?
C8A H8AB 0.9800 . ?
C8A H8AC 0.9800 . ?
C9A H9AA 0.9900 . ?
C9A H9AB 0.9900 . ?
C9A C10A 1.538(10) . ?
C10A H10D 0.9800 . ?
C10A H10E 0.9800 . ?
C10A H10F 0.9800 . ?
Si1B O1B 1.758(17) . ?
Si1B C3B 1.847(12) . ?
Si1B C1B 1.861(12) . ?
Si1B C5B 1.848(12) . ?
F1 C12 1.3517(19) . ?
F2 C13 1.340(2) . ?
F3 C14 1.3406(19) . ?
F4 C15 1.344(2) . ?
F5 C16 1.3520(19) . ?
F6 C18 1.3532(19) . ?
F7 C19 1.343(2) . ?
F8 C20 1.3417(19) . ?
F9 C21 1.346(2) . ?
F10 C22 1.3530(19) . ?
F11 C24 1.3526(18) . ?
F12 C25 1.345(2) . ?
F13 C26 1.3463(19) . ?
F14 C27 1.3453(19) . ?
F15 C28 1.3457(19) . ?
F16 C30 1.354(2) . ?
F17 C31 1.341(2) . ?
F18 C32 1.339(2) . ?
F19 C33 1.352(2) . ?
F20 C34 1.348(2) . ?
O1 C7 1.486(3) . ?
O1 C9 1.495(3) . ?
O1B C7B 1.56(4) . ?
O1B C9B 1.48(2) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.555(8) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.539(3) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.550(4) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.469(5) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.500(4) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.384(2) . ?
C11 C16 1.391(2) . ?
C11 B1 1.658(2) . ?
C12 C13 1.384(2) . ?
C13 C14 1.371(3) . ?
C14 C15 1.380(3) . ?
C15 C16 1.378(2) . ?
C17 C18 1.388(2) . ?
C17 C22 1.395(2) . ?
C17 B1 1.656(2) . ?
C18 C19 1.389(2) . ?
C19 C20 1.376(3) . ?
C20 C21 1.377(3) . ?
C21 C22 1.379(2) . ?
C23 C24 1.389(2) . ?
C23 C28 1.390(2) . ?
C23 B1 1.653(2) . ?
C24 C25 1.379(2) . ?
C25 C26 1.376(3) . ?
C26 C27 1.376(3) . ?
C27 C28 1.389(2) . ?
C29 C30 1.392(2) . ?
C29 C34 1.387(2) . ?
C29 B1 1.651(2) . ?
C30 C31 1.378(2) . ?
C31 C32 1.377(3) . ?
C32 C33 1.371(3) . ?
C33 C34 1.390(2) . ?
C3B H3BA 0.9900 . ?
C3B H3BB 0.9900 . ?
C3B C4B 1.510(17) . ?
C4B H4BA 0.9800 . ?
C4B H4BB 0.9800 . ?
C4B H4BC 0.9800 . ?
C1B H1BA 0.9900 . ?
C1B H1BB 0.9900 . ?
C1B C2B 1.54(2) . ?
C7B H7BA 0.9900 . ?
C7B H7BB 0.9900 . ?
C7B C8B 1.496(19) . ?
C5B H5BA 0.9900 . ?
C5B H5BB 0.9900 . ?
C5B C6B 1.507(18) . ?
C9B H9BA 0.9900 . ?
C9B H9BB 0.9900 . ?
C9B C10B 1.522(17) . ?
C10B H10G 0.9800 . ?
C10B H10H 0.9800 . ?
C10B H10I 0.9800 . ?
C8B H8BA 0.9800 . ?
C8B H8BB 0.9800 . ?
C8B H8BC 0.9800 . ?
C2B H2BA 0.9800 . ?
C2B H2BB 0.9800 . ?
C2B H2BC 0.9800 . ?
C6B H6BA 0.9800 . ?
C6B H6BB 0.9800 . ?
C6B H6BC 0.9800 . ?

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
O1 Si1 C1 106.24(12) . . ?
O1 Si1 C3 103.86(11) . . ?
O1 Si1 C5 105.29(12) . . ?
C3 Si1 C1 112.56(16) . . ?
C5 Si1 C1 112.83(14) . . ?
C5 Si1 C3 114.94(11) . . ?
O1A Si1A C1A 103.0(7) . . ?
O1A Si1A C3A 103.9(7) . . ?
O1A Si1A C5A 102.7(7) . . ?
C1A Si1A C5A 153.4(12) . . ?
C3A Si1A C1A 107.3(15) . . ?
C3A Si1A C5A 72.7(12) . . ?
C7A O1A Si1A 121.9(9) . . ?
C9A O1A Si1A 123.0(8) . . ?
C9A O1A C7A 114.0(14) . . ?
Si1A C1A H1AA 109.0 . . ?
Si1A C1A H1AB 109.0 . . ?
H1AA C1A H1AB 107.8 . . ?
C2A C1A Si1A 112.8(17) . . ?
C2A C1A H1AA 109.0 . . ?
C2A C1A H1AB 109.0 . . ?
C1A C2A H2AA 109.5 . . ?
C1A C2A H2AB 109.5 . . ?
C1A C2A H2AC 109.5 . . ?
H2AA C2A H2AB 109.5 . . ?
H2AA C2A H2AC 109.5 . . ?
H2AB C2A H2AC 109.5 . . ?
Si1A C3A H3AA 106.7 . . ?
Si1A C3A H3AB 106.7 . . ?
H3AA C3A H3AB 106.6 . . ?
C4A C3A Si1A 122.5(18) . . ?
C4A C3A H3AA 106.7 . . ?
C4A C3A H3AB 106.7 . . ?
C3A C4A H4AA 109.5 . . ?
C3A C4A H4AB 109.5 . . ?
C3A C4A H4AC 109.5 . . ?
H4AA C4A H4AB 109.5 . . ?
H4AA C4A H4AC 109.5 . . ?
H4AB C4A H4AC 109.5 . . ?
Si1A C5A H5AA 106.8 . . ?
Si1A C5A H5AB 106.8 . . ?
H5AA C5A H5AB 106.7 . . ?
C6A C5A Si1A 122.0(19) . . ?
C6A C5A H5AA 106.8 . . ?
C6A C5A H5AB 106.8 . . ?
C5A C6A H6AA 109.5 . . ?
C5A C6A H6AB 109.5 . . ?
C5A C6A H6AC 109.5 . . ?
H6AA C6A H6AB 109.5 . . ?
H6AA C6A H6AC 109.5 . . ?
H6AB C6A H6AC 109.5 . . ?
O1A C7A H7AA 109.5 . . ?
O1A C7A H7AB 109.5 . . ?
O1A C7A C8A 110.5(16) . . ?
H7AA C7A H7AB 108.1 . . ?
C8A C7A H7AA 109.5 . . ?
C8A C7A H7AB 109.5 . . ?
C7A C8A H8AA 109.5 . . ?
C7A C8A H8AB 109.5 . . ?
C7A C8A H8AC 109.5 . . ?
H8AA C8A H8AB 109.5 . . ?
H8AA C8A H8AC 109.5 . . ?
H8AB C8A H8AC 109.5 . . ?
O1A C9A H9AA 109.6 . . ?
O1A C9A H9AB 109.6 . . ?
O1A C9A C10A 110.1(14) . . ?
H9AA C9A H9AB 108.1 . . ?
C10A C9A H9AA 109.6 . . ?
C10A C9A H9AB 109.6 . . ?
C9A C10A H10D 109.5 . . ?
C9A C10A H10E 109.5 . . ?
C9A C10A H10F 109.5 . . ?
H10D C10A H10E 109.5 . . ?
H10D C10A H10F 109.5 . . ?
H10E C10A H10F 109.5 . . ?
O1B Si1B C3B 106.0(5) . . ?
O1B Si1B C1B 105.1(6) . . ?
O1B Si1B C5B 106.3(5) . . ?
C3B Si1B C1B 112.7(5) . . ?
C3B Si1B C5B 114.0(6) . . ?
C5B Si1B C1B 111.9(5) . . ?
C7 O1 Si1 124.11(17) . . ?
C7 O1 C9 115.9(2) . . ?
C9 O1 Si1 118.08(15) . . ?
C7B O1B Si1B 122.5(15) . . ?
C9B O1B Si1B 124.2(13) . . ?
C9B O1B C7B 112.5(19) . . ?
Si1 C1 H1A 108.4 . . ?
Si1 C1 H1B 108.4 . . ?
H1A C1 H1B 107.5 . . ?
C2 C1 Si1 115.5(3) . . ?
C2 C1 H1A 108.4 . . ?
C2 C1 H1B 108.4 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
Si1 C3 H3A 109.4 . . ?
Si1 C3 H3B 109.4 . . ?
H3A C3 H3B 108.0 . . ?
C4 C3 Si1 111.36(18) . . ?
C4 C3 H3A 109.4 . . ?
C4 C3 H3B 109.4 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
Si1 C5 H5A 108.7 . . ?
Si1 C5 H5B 108.7 . . ?
H5A C5 H5B 107.6 . . ?
C6 C5 Si1 114.4(2) . . ?
C6 C5 H5A 108.7 . . ?
C6 C5 H5B 108.7 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
O1 C7 H7A 108.9 . . ?
O1 C7 H7B 108.9 . . ?
H7A C7 H7B 107.7 . . ?
C8 C7 O1 113.4(3) . . ?
C8 C7 H7A 108.9 . . ?
C8 C7 H7B 108.9 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O1 C9 H9A 109.4 . . ?
O1 C9 H9B 109.4 . . ?
O1 C9 C10 111.3(2) . . ?
H9A C9 H9B 108.0 . . ?
C10 C9 H9A 109.4 . . ?
C10 C9 H9B 109.4 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 C16 113.30(15) . . ?
C12 C11 B1 126.63(14) . . ?
C16 C11 B1 119.63(14) . . ?
F1 C12 C11 121.30(15) . . ?
F1 C12 C13 114.31(15) . . ?
C13 C12 C11 124.39(16) . . ?
F2 C13 C12 120.58(16) . . ?
F2 C13 C14 119.83(15) . . ?
C14 C13 C12 119.58(16) . . ?
F3 C14 C13 120.41(17) . . ?
F3 C14 C15 120.73(17) . . ?
C13 C14 C15 118.85(15) . . ?
F4 C15 C14 119.65(15) . . ?
F4 C15 C16 120.94(16) . . ?
C16 C15 C14 119.41(16) . . ?
F5 C16 C11 119.48(14) . . ?
F5 C16 C15 116.14(15) . . ?
C15 C16 C11 124.38(16) . . ?
C18 C17 C22 112.88(15) . . ?
C18 C17 B1 127.58(14) . . ?
C22 C17 B1 119.10(14) . . ?
F6 C18 C17 121.05(14) . . ?
F6 C18 C19 114.59(15) . . ?
C17 C18 C19 124.35(16) . . ?
F7 C19 C18 120.71(16) . . ?
F7 C19 C20 119.65(15) . . ?
C20 C19 C18 119.64(16) . . ?
F8 C20 C19 120.80(16) . . ?
F8 C20 C21 120.39(16) . . ?
C19 C20 C21 118.81(15) . . ?
F9 C21 C20 119.45(16) . . ?
F9 C21 C22 121.08(16) . . ?
C20 C21 C22 119.47(16) . . ?
F10 C22 C17 119.22(15) . . ?
F10 C22 C21 115.95(14) . . ?
C21 C22 C17 124.83(16) . . ?
C24 C23 C28 113.28(14) . . ?
C24 C23 B1 118.98(14) . . ?
C28 C23 B1 127.39(14) . . ?
F11 C24 C23 119.13(14) . . ?
F11 C24 C25 115.88(15) . . ?
C25 C24 C23 124.99(15) . . ?
F12 C25 C24 120.76(16) . . ?
F12 C25 C26 120.05(15) . . ?
C26 C25 C24 119.17(16) . . ?
F13 C26 C25 120.43(16) . . ?
F13 C26 C27 120.62(16) . . ?
C27 C26 C25 118.93(15) . . ?
F14 C27 C26 119.57(15) . . ?
F14 C27 C28 120.53(16) . . ?
C26 C27 C28 119.90(15) . . ?
F15 C28 C23 121.20(14) . . ?
F15 C28 C27 115.08(14) . . ?
C27 C28 C23 123.71(15) . . ?
C30 C29 B1 119.08(15) . . ?
C34 C29 C30 113.52(15) . . ?
C34 C29 B1 127.15(15) . . ?
F16 C30 C29 119.25(14) . . ?
F16 C30 C31 116.00(15) . . ?
C31 C30 C29 124.75(17) . . ?
F17 C31 C30 120.95(17) . . ?
F17 C31 C32 119.88(16) . . ?
C32 C31 C30 119.17(17) . . ?
F18 C32 C31 120.11(18) . . ?
F18 C32 C33 120.98(18) . . ?
C33 C32 C31 118.92(16) . . ?
F19 C33 C32 120.13(16) . . ?
F19 C33 C34 119.75(17) . . ?
C32 C33 C34 120.11(17) . . ?
F20 C34 C29 121.40(15) . . ?
F20 C34 C33 115.13(15) . . ?
C29 C34 C33 123.46(17) . . ?
C17 B1 C11 114.04(13) . . ?
C23 B1 C11 113.08(13) . . ?
C23 B1 C17 101.70(12) . . ?
C29 B1 C11 101.34(12) . . ?
C29 B1 C17 114.14(13) . . ?
C29 B1 C23 113.09(13) . . ?
Si1B C3B H3BA 106.0 . . ?
Si1B C3B H3BB 106.0 . . ?
H3BA C3B H3BB 106.3 . . ?
C4B C3B Si1B 125.2(14) . . ?
C4B C3B H3BA 106.0 . . ?
C4B C3B H3BB 106.0 . . ?
C3B C4B H4BA 109.5 . . ?
C3B C4B H4BB 109.5 . . ?
C3B C4B H4BC 109.5 . . ?
H4BA C4B H4BB 109.5 . . ?
H4BA C4B H4BC 109.5 . . ?
H4BB C4B H4BC 109.5 . . ?
Si1B C1B H1BA 110.4 . . ?
Si1B C1B H1BB 110.4 . . ?
H1BA C1B H1BB 108.6 . . ?
C2B C1B Si1B 106(2) . . ?
C2B C1B H1BA 110.4 . . ?
C2B C1B H1BB 110.4 . . ?
O1B C7B H7BA 109.4 . . ?
O1B C7B H7BB 109.4 . . ?
H7BA C7B H7BB 108.0 . . ?
C8B C7B O1B 111(2) . . ?
C8B C7B H7BA 109.4 . . ?
C8B C7B H7BB 109.4 . . ?
Si1B C5B H5BA 107.3 . . ?
Si1B C5B H5BB 107.3 . . ?
H5BA C5B H5BB 106.9 . . ?
C6B C5B Si1B 120.2(18) . . ?
C6B C5B H5BA 107.3 . . ?
C6B C5B H5BB 107.3 . . ?
O1B C9B H9BA 109.5 . . ?
O1B C9B H9BB 109.5 . . ?
O1B C9B C10B 110.6(16) . . ?
H9BA C9B H9BB 108.1 . . ?
C10B C9B H9BA 109.5 . . ?
C10B C9B H9BB 109.5 . . ?
C9B C10B H10G 109.5 . . ?
C9B C10B H10H 109.5 . . ?
C9B C10B H10I 109.5 . . ?
H10G C10B H10H 109.5 . . ?
H10G C10B H10I 109.5 . . ?
H10H C10B H10I 109.5 . . ?
C7B C8B H8BA 109.5 . . ?
C7B C8B H8BB 109.5 . . ?
C7B C8B H8BC 109.5 . . ?
H8BA C8B H8BB 109.5 . . ?
H8BA C8B H8BC 109.5 . . ?
H8BB C8B H8BC 109.5 . . ?
C1B C2B H2BA 109.5 . . ?
C1B C2B H2BB 109.5 . . ?
C1B C2B H2BC 109.5 . . ?
H2BA C2B H2BB 109.5 . . ?
H2BA C2B H2BC 109.5 . . ?
H2BB C2B H2BC 109.5 . . ?
C5B C6B H6BA 109.5 . . ?
C5B C6B H6BB 109.5 . . ?
C5B C6B H6BC 109.5 . . ?
H6BA C6B H6BB 109.5 . . ?
H6BA C6B H6BC 109.5 . . ?
H6BB C6B H6BC 109.5 . . ?

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
Si1 O1 C7 C8 -140.6(2) . . . . ?
Si1 O1 C9 C10 -105.9(2) . . . . ?
Si1A O1A C7A C8A -112.2(16) . . . . ?
Si1A O1A C9A C10A -82.9(16) . . . . ?
O1A Si1A C1A C2A 168(2) . . . . ?
O1A Si1A C3A C4A 82.1(19) . . . . ?
O1A Si1A C5A C6A -92(2) . . . . ?
C1A Si1A O1A C7A 47.5(19) . . . . ?
C1A Si1A O1A C9A -144.7(16) . . . . ?
C1A Si1A C3A C4A -27(2) . . . . ?
C1A Si1A C5A C6A 73(4) . . . . ?
C3A Si1A O1A C7A -64.3(17) . . . . ?
C3A Si1A O1A C9A 103.5(13) . . . . ?
C3A Si1A C1A C2A -83(3) . . . . ?
C3A Si1A C5A C6A 167(2) . . . . ?
C5A Si1A O1A C7A -139.4(16) . . . . ?
C5A Si1A O1A C9A 28.4(13) . . . . ?
C5A Si1A C1A C2A 3(5) . . . . ?
C5A Si1A C3A C4A -178.6(18) . . . . ?
C7A O1A C9A C10A 86(2) . . . . ?
C9A O1A C7A C8A 79(2) . . . . ?
Si1B O1B C7B C8B 103(2) . . . . ?
Si1B O1B C9B C10B 83(2) . . . . ?
F1 C12 C13 F2 -2.0(2) . . . . ?
F1 C12 C13 C14 178.69(15) . . . . ?
F2 C13 C14 F3 2.0(3) . . . . ?
F2 C13 C14 C15 -177.24(16) . . . . ?
F3 C14 C15 F4 0.3(3) . . . . ?
F3 C14 C15 C16 -179.25(16) . . . . ?
F4 C15 C16 F5 -2.3(2) . . . . ?
F4 C15 C16 C11 177.86(16) . . . . ?
F6 C18 C19 F7 -1.7(2) . . . . ?
F6 C18 C19 C20 178.27(15) . . . . ?
F7 C19 C20 F8 0.2(3) . . . . ?
F7 C19 C20 C21 179.96(15) . . . . ?
F8 C20 C21 F9 0.7(2) . . . . ?
F8 C20 C21 C22 179.73(15) . . . . ?
F9 C21 C22 F10 -0.1(2) . . . . ?
F9 C21 C22 C17 179.82(15) . . . . ?
F11 C24 C25 F12 0.6(2) . . . . ?
F11 C24 C25 C26 -177.50(15) . . . . ?
F12 C25 C26 F13 -0.5(3) . . . . ?
F12 C25 C26 C27 -178.69(16) . . . . ?
F13 C26 C27 F14 0.3(2) . . . . ?
F13 C26 C27 C28 -178.60(15) . . . . ?
F14 C27 C28 F15 0.7(2) . . . . ?
F14 C27 C28 C23 -178.53(15) . . . . ?
F16 C30 C31 F17 -0.8(2) . . . . ?
F16 C30 C31 C32 179.91(15) . . . . ?
F17 C31 C32 F18 -0.8(3) . . . . ?
F17 C31 C32 C33 179.44(16) . . . . ?
F18 C32 C33 F19 1.3(3) . . . . ?
F18 C32 C33 C34 -178.51(16) . . . . ?
F19 C33 C34 F20 0.7(2) . . . . ?
F19 C33 C34 C29 -179.11(15) . . . . ?
O1 Si1 C1 C2 71.2(3) . . . . ?
O1 Si1 C3 C4 -171.52(18) . . . . ?
O1 Si1 C5 C6 72.3(3) . . . . ?
O1B Si1B C3B C4B -178.9(16) . . . . ?
O1B Si1B C1B C2B 172.8(18) . . . . ?
O1B Si1B C5B C6B -76.6(18) . . . . ?
C1 Si1 O1 C7 10.1(3) . . . . ?
C1 Si1 O1 C9 173.5(2) . . . . ?
C1 Si1 C3 C4 -57.0(2) . . . . ?
C1 Si1 C5 C6 -43.1(4) . . . . ?
C3 Si1 O1 C7 129.0(2) . . . . ?
C3 Si1 O1 C9 -67.6(2) . . . . ?
C3 Si1 C1 C2 -41.8(3) . . . . ?
C3 Si1 C5 C6 -174.0(3) . . . . ?
C5 Si1 O1 C7 -109.9(3) . . . . ?
C5 Si1 O1 C9 53.5(2) . . . . ?
C5 Si1 C1 C2 -173.9(3) . . . . ?
C5 Si1 C3 C4 74.0(2) . . . . ?
C7 O1 C9 C10 58.9(3) . . . . ?
C9 O1 C7 C8 55.7(3) . . . . ?
C11 C12 C13 F2 177.45(15) . . . . ?
C11 C12 C13 C14 -1.9(3) . . . . ?
C12 C11 C16 F5 -177.07(14) . . . . ?
C12 C11 C16 C15 2.7(2) . . . . ?
C12 C11 B1 C17 -135.00(16) . . . . ?
C12 C11 B1 C23 -19.4(2) . . . . ?
C12 C11 B1 C29 101.90(17) . . . . ?
C12 C13 C14 F3 -178.65(16) . . . . ?
C12 C13 C14 C15 2.1(3) . . . . ?
C13 C14 C15 F4 179.54(17) . . . . ?
C13 C14 C15 C16 0.0(3) . . . . ?
C14 C15 C16 F5 177.24(16) . . . . ?
C14 C15 C16 C11 -2.6(3) . . . . ?
C16 C11 C12 F1 178.89(14) . . . . ?
C16 C11 C12 C13 -0.5(2) . . . . ?
C16 C11 B1 C17 53.20(19) . . . . ?
C16 C11 B1 C23 168.76(14) . . . . ?
C16 C11 B1 C29 -69.89(17) . . . . ?
C17 C18 C19 F7 179.27(15) . . . . ?
C17 C18 C19 C20 -0.8(3) . . . . ?
C18 C17 C22 F10 178.50(14) . . . . ?
C18 C17 C22 C21 -1.4(2) . . . . ?
C18 C17 B1 C11 16.8(2) . . . . ?
C18 C17 B1 C23 -105.28(17) . . . . ?
C18 C17 B1 C29 132.61(16) . . . . ?
C18 C19 C20 F8 -179.72(15) . . . . ?
C18 C19 C20 C21 0.0(3) . . . . ?
C19 C20 C21 F9 -179.08(15) . . . . ?
C19 C20 C21 C22 0.0(3) . . . . ?
C20 C21 C22 F10 -179.13(15) . . . . ?
C20 C21 C22 C17 0.8(3) . . . . ?
C22 C17 C18 F6 -177.61(14) . . . . ?
C22 C17 C18 C19 1.4(2) . . . . ?
C22 C17 B1 C11 -171.38(14) . . . . ?
C22 C17 B1 C23 66.57(17) . . . . ?
C22 C17 B1 C29 -55.55(19) . . . . ?
C23 C24 C25 F12 179.96(16) . . . . ?
C23 C24 C25 C26 1.8(3) . . . . ?
C24 C23 C28 F15 -178.46(14) . . . . ?
C24 C23 C28 C27 0.8(2) . . . . ?
C24 C23 B1 C11 -54.12(19) . . . . ?
C24 C23 B1 C17 68.59(17) . . . . ?
C24 C23 B1 C29 -168.57(14) . . . . ?
C24 C25 C26 F13 177.60(16) . . . . ?
C24 C25 C26 C27 -0.5(3) . . . . ?
C25 C26 C27 F14 178.41(15) . . . . ?
C25 C26 C27 C28 -0.5(3) . . . . ?
C26 C27 C28 F15 179.60(15) . . . . ?
C26 C27 C28 C23 0.3(3) . . . . ?
C28 C23 C24 F11 177.44(14) . . . . ?
C28 C23 C24 C25 -1.9(2) . . . . ?
C28 C23 B1 C11 133.23(16) . . . . ?
C28 C23 B1 C17 -104.06(17) . . . . ?
C28 C23 B1 C29 18.8(2) . . . . ?
C29 C30 C31 F17 178.52(15) . . . . ?
C29 C30 C31 C32 -0.8(3) . . . . ?
C30 C29 C34 F20 177.66(14) . . . . ?
C30 C29 C34 C33 -2.5(2) . . . . ?
C30 C29 B1 C11 -67.47(17) . . . . ?
C30 C29 B1 C17 169.50(14) . . . . ?
C30 C29 B1 C23 53.87(19) . . . . ?
C30 C31 C32 F18 178.54(16) . . . . ?
C30 C31 C32 C33 -1.3(3) . . . . ?
C31 C32 C33 F19 -178.89(15) . . . . ?
C31 C32 C33 C34 1.3(3) . . . . ?
C32 C33 C34 F20 -179.45(15) . . . . ?
C32 C33 C34 C29 0.7(3) . . . . ?
C34 C29 C30 F16 -178.15(14) . . . . ?
C34 C29 C30 C31 2.6(2) . . . . ?
C34 C29 B1 C11 106.49(17) . . . . ?
C34 C29 B1 C17 -16.5(2) . . . . ?
C34 C29 B1 C23 -132.17(16) . . . . ?
B1 C11 C12 F1 6.6(2) . . . . ?
B1 C11 C12 C13 -172.73(16) . . . . ?
B1 C11 C16 F5 -4.2(2) . . . . ?
B1 C11 C16 C15 175.58(16) . . . . ?
B1 C17 C18 F6 -5.3(3) . . . . ?
B1 C17 C18 C19 173.68(16) . . . . ?
B1 C17 C22 F10 5.5(2) . . . . ?
B1 C17 C22 C21 -174.40(15) . . . . ?
B1 C23 C24 F11 3.8(2) . . . . ?
B1 C23 C24 C25 -175.51(16) . . . . ?
B1 C23 C28 F15 -5.5(2) . . . . ?
B1 C23 C28 C27 173.76(15) . . . . ?
B1 C29 C30 F16 -3.4(2) . . . . ?
B1 C29 C30 C31 177.30(15) . . . . ?
B1 C29 C34 F20 3.4(2) . . . . ?
B1 C29 C34 C33 -176.73(15) . . . . ?
C3B Si1B O1B C7B 66.5(15) . . . . ?
C3B Si1B O1B C9B -103.1(13) . . . . ?
C3B Si1B C1B C2B 58(2) . . . . ?
C3B Si1B C5B C6B 40(2) . . . . ?
C1B Si1B O1B C7B -53.1(15) . . . . ?
C1B Si1B O1B C9B 137.3(13) . . . . ?
C1B Si1B C3B C4B -64.5(18) . . . . ?
C1B Si1B C5B C6B 169.2(16) . . . . ?
C7B O1B C9B C10B -87(2) . . . . ?
C5B Si1B O1B C7B -171.9(14) . . . . ?
C5B Si1B O1B C9B 18.5(14) . . . . ?
C5B Si1B C3B C4B 64.5(18) . . . . ?
C5B Si1B C1B C2B -72.2(19) . . . . ?
C9B O1B C7B C8B -86(3) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.000 164.3 57.0 '1.34 C5H12'
2 0.000 0.500 0.500 164.3 57.0 '1.34 C5H12'
3 0.500 0.000 0.500 164.3 57.0 '1.34 C5H12'
4 0.500 0.500 0.000 164.3 57.0 '1.34 C5H12'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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 1.220
_oxdiff_exptl_absorpt_empirical_full_min 0.691
