# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_exp_797
_database_code_depnum_ccdc_archive 'CCDC 2324621'
loop_
_audit_author_name
_audit_author_address
'Yohei Adachi'
;Hiroshima University
Japan
;
_audit_update_record             
;
2024-01-10 deposited with the CCDC.	2024-04-22 downloaded from the CCDC.
;
_audit_creation_date             2022-06-21
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2020.11.27 svn.r5f609507 for Rigaku Oxford Diffraction, GUI svn.r6214)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C29 H35 B S2 Si2'
_chemical_formula_sum            'C29 H35 B S2 Si2'
_chemical_formula_weight         514.68
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         C29H35B1S2Si2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 '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           19
_space_group_name_H-M_alt        'P 21 21 21'
_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'

_cell_length_a                   11.2574(2)
_cell_length_b                   12.8335(3)
_cell_length_c                   19.7938(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2859.65(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    25597
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      29.8180
_cell_measurement_theta_min      1.8780
_shelx_estimated_absorpt_T_max   0.977
_shelx_estimated_absorpt_T_min   0.969
_exptl_absorpt_coefficient_mu    0.286
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.98599
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.27a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.195
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1096
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 2 0 0.0460
-8 -16 0 0.0538
1 0 -28 0.0394
-1 0 28 0.0446
-14 0 -14 0.0472
14 0 14 0.0567
-15 0 -7 0.0444
15 -1 8 0.0537
9 -9 18 0.0459
-6 10 -20 0.0519
-9 -10 17 0.0581
13 7 -11 0.0616
-16 1 1 0.0378
12 -12 -1 0.0404
-11 12 0 0.0387
6 -17 -2 0.0315
-6 -14 -14 0.0512
8 9 19 0.0389

_exptl_crystal_size_max          0.111
_exptl_crystal_size_mid          0.084
_exptl_crystal_size_min          0.079
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.9982 1.9970 0.0017 -0.0200 -0.0938 0.0833
-7.6574 -15.8473 -0.4068 0.1755 0.7423 -0.6467
0.7719 -0.1903 -27.8697 0.3453 0.5687 0.7465
-0.7397 0.3268 27.8695 -0.3484 -0.5737 -0.7413
-13.6480 -0.3026 -14.2499 -0.4701 0.8625 0.1872
13.6480 0.3026 14.2499 0.4701 -0.8625 -0.1872
-15.3723 0.3110 -6.9428 -0.6502 0.7597 -0.0091
15.2525 -0.7075 7.6545 0.6501 -0.7594 -0.0254
9.0831 -9.2011 17.9578 0.5336 -0.5028 -0.6800
-6.2301 10.4727 -19.9487 -0.4215 0.3962 0.8157
-8.9059 -9.9731 17.2242 -0.2699 0.2589 -0.9274
13.0636 7.0965 -11.4524 0.4963 -0.4726 0.7282
-15.8437 0.8843 0.9252 -0.7768 0.5954 -0.2050
11.5720 -12.3770 -0.5037 0.9560 -0.1241 -0.2660
-11.4829 12.4879 0.2192 -0.9524 0.1236 0.2787
5.8221 -16.7900 -1.8087 0.8494 0.2539 -0.4626
-6.2665 -14.0254 -13.7718 0.3249 0.9226 -0.2080
8.3554 9.4498 18.7315 -0.1294 -0.9900 -0.0567

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0372
_diffrn_reflns_av_unetI/netI     0.0339
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.890
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            34149
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.849
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.827
_diffrn_reflns_theta_min         1.891
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.890
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -15.00  72.00   0.50    2.00    --    6.38  77.00-180.00  174
  2  ω     32.00  70.00   0.50    2.00    --    6.38  77.00-120.00   76
  3  ω     -8.00  75.00   0.50    2.00    --    6.38  77.00 -60.00  166
  4  ω      3.00  62.00   0.50    2.00    --    6.38  77.00  60.00  118
  5  ω    -30.00  57.00   0.50    2.00    --   -9.04  77.00   0.00  174
  6  ω     26.00  52.00   0.50    2.00    --   -9.04  77.00 120.00   52
  7  ω    -30.00   3.00   0.50    2.00    --   -9.04  77.00 120.00   66
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0465382000
_diffrn_orient_matrix_UB_12      -0.0332826000
_diffrn_orient_matrix_UB_13      -0.0108753000
_diffrn_orient_matrix_UB_21      -0.0403223000
_diffrn_orient_matrix_UB_22      -0.0268080000
_diffrn_orient_matrix_UB_23      -0.0213404000
_diffrn_orient_matrix_UB_31      0.0133383000
_diffrn_orient_matrix_UB_32      0.0350474000
_diffrn_orient_matrix_UB_33      -0.0266557000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.716
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.797
_reflns_number_gt                6421
_reflns_number_total             6965
_reflns_odcompleteness_completeness 99.93
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     25.30
_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 1.171.42.27a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.42.27a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.42.27a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.301
_refine_diff_density_min         -0.240
_refine_diff_density_rms         0.046
_refine_ls_abs_structure_details 
;
 Flack x determined using 2562 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.01(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         6965
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0340
_refine_ls_R_factor_gt           0.0294
_refine_ls_restrained_S_all      1.055
_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)+(0.0328P)²+0.4389P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0646
_refine_ls_wR_factor_ref         0.0660
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C6(H6), C8(H8), C14(H14), C23(H23), C25(H25)
2.b Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C18(H18A,H18B,
 H18C), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C27(H27A,H27B,H27C), C28(H28A,
 H28B,H28C), C29(H29A,H29B,H29C)
;
_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
B1 B 0.6517(2) 0.43334(17) 0.61731(11) 0.0129(4) Uani 1 1 d . . . . .
C1 C 0.47633(18) 0.04625(16) 0.71282(10) 0.0169(4) Uani 1 1 d . . . . .
H1 H 0.427146 -0.013871 0.711452 0.020 Uiso 1 1 calc R U . . .
C2 C 0.58556(19) 0.04387(17) 0.74585(10) 0.0187(4) Uani 1 1 d . . . . .
H2 H 0.612259 -0.018158 0.767191 0.022 Uiso 1 1 calc R U . . .
C3 C 0.65409(19) 0.13226(16) 0.74717(10) 0.0165(4) Uani 1 1 d . . . . .
H3 H 0.728361 0.129404 0.769886 0.020 Uiso 1 1 calc R U . . .
C4 C 0.62050(17) 0.22697(16) 0.71673(10) 0.0135(4) Uani 1 1 d . . . . .
C5 C 0.50961(18) 0.22972(15) 0.68238(9) 0.0121(4) Uani 1 1 d . . . . .
C6 C 0.44097(18) 0.13770(16) 0.68210(10) 0.0150(4) Uani 1 1 d . . . . .
H6 H 0.366464 0.138757 0.659579 0.018 Uiso 1 1 calc R U . . .
C7 C 0.70631(17) 0.31340(16) 0.72338(10) 0.0136(4) Uani 1 1 d . . . . .
C8 C 0.79150(18) 0.31769(16) 0.77724(10) 0.0157(4) Uani 1 1 d . . . . .
H8 H 0.792222 0.268568 0.813142 0.019 Uiso 1 1 calc R U . . .
C9 C 0.87194(18) 0.39795(16) 0.77315(10) 0.0156(4) Uani 1 1 d . . . . .
C10 C 0.72316(16) 0.39512(15) 0.67748(10) 0.0126(4) Uani 1 1 d . . . . .
C11 C 0.45982(17) 0.31812(15) 0.64400(10) 0.0116(4) Uani 1 1 d . . . . .
C12 C 0.52331(17) 0.39604(15) 0.61072(10) 0.0128(4) Uani 1 1 d . . . . .
C13 C 0.30370(18) 0.40539(16) 0.58682(10) 0.0147(4) Uani 1 1 d . . . . .
C14 C 0.33460(18) 0.32648(16) 0.63036(10) 0.0134(4) Uani 1 1 d . . . . .
H14 H 0.277672 0.280944 0.649946 0.016 Uiso 1 1 calc R U . . .
C15 C 0.98125(19) 0.36531(18) 0.91138(10) 0.0207(5) Uani 1 1 d . . . . .
H15A H 0.907641 0.389711 0.932554 0.031 Uiso 1 1 calc R U . . .
H15B H 1.048750 0.381563 0.940818 0.031 Uiso 1 1 calc R U . . .
H15C H 0.976848 0.289808 0.904412 0.031 Uiso 1 1 calc R U . . .
C16 C 1.13849(19) 0.3837(2) 0.78620(12) 0.0285(5) Uani 1 1 d . . . . .
H16A H 1.134999 0.307683 0.781736 0.043 Uiso 1 1 calc R U . . .
H16B H 1.208075 0.403020 0.813178 0.043 Uiso 1 1 calc R U . . .
H16C H 1.144597 0.415316 0.741276 0.043 Uiso 1 1 calc R U . . .
C17 C 1.0070(3) 0.57602(19) 0.83773(14) 0.0353(6) Uani 1 1 d . . . . .
H17A H 1.015610 0.607873 0.792996 0.053 Uiso 1 1 calc R U . . .
H17B H 1.075054 0.595346 0.865988 0.053 Uiso 1 1 calc R U . . .
H17C H 0.933585 0.600826 0.858872 0.053 Uiso 1 1 calc R U . . .
C18 C 0.1088(2) 0.57068(18) 0.59235(12) 0.0247(5) Uani 1 1 d . . . . .
H18A H 0.106061 0.563832 0.641641 0.037 Uiso 1 1 calc R U . . .
H18B H 0.030140 0.590815 0.575563 0.037 Uiso 1 1 calc R U . . .
H18C H 0.166899 0.624183 0.579928 0.037 Uiso 1 1 calc R U . . .
C19 C 0.1651(2) 0.4589(2) 0.46068(12) 0.0357(6) Uani 1 1 d . . . . .
H19A H 0.225963 0.511069 0.450205 0.054 Uiso 1 1 calc R U . . .
H19B H 0.088495 0.481704 0.442347 0.054 Uiso 1 1 calc R U . . .
H19C H 0.187235 0.392044 0.440392 0.054 Uiso 1 1 calc R U . . .
C20 C 0.04445(19) 0.34105(18) 0.57813(14) 0.0271(5) Uani 1 1 d . . . . .
H20A H 0.051777 0.281961 0.547051 0.041 Uiso 1 1 calc R U . . .
H20B H -0.036283 0.369369 0.575629 0.041 Uiso 1 1 calc R U . . .
H20C H 0.060648 0.317666 0.624352 0.041 Uiso 1 1 calc R U . . .
C21 C 0.70862(16) 0.51561(15) 0.56731(9) 0.0129(4) Uani 1 1 d . . . . .
C22 C 0.71097(17) 0.62370(16) 0.57976(10) 0.0133(4) Uani 1 1 d . . . . .
C23 C 0.77102(17) 0.68954(16) 0.53549(10) 0.0148(4) Uani 1 1 d . . . . .
H23 H 0.771143 0.762403 0.543954 0.018 Uiso 1 1 calc R U . . .
C24 C 0.83096(18) 0.65132(16) 0.47909(10) 0.0162(4) Uani 1 1 d . . . . .
C25 C 0.82604(17) 0.54542(17) 0.46627(10) 0.0164(4) Uani 1 1 d . . . . .
H25 H 0.864833 0.518378 0.427422 0.020 Uiso 1 1 calc R U . . .
C26 C 0.76540(17) 0.47750(16) 0.50910(10) 0.0144(4) Uani 1 1 d . . . . .
C27 C 0.7605(2) 0.36286(17) 0.49178(11) 0.0206(5) Uani 1 1 d . . . . .
H27A H 0.758701 0.321771 0.533504 0.031 Uiso 1 1 calc R U . . .
H27B H 0.830834 0.343894 0.465328 0.031 Uiso 1 1 calc R U . . .
H27C H 0.688776 0.348584 0.465291 0.031 Uiso 1 1 calc R U . . .
C28 C 0.65130(19) 0.66866(16) 0.64158(10) 0.0172(4) Uani 1 1 d . . . . .
H28A H 0.570916 0.640024 0.645612 0.026 Uiso 1 1 calc R U . . .
H28B H 0.646893 0.744646 0.637346 0.026 Uiso 1 1 calc R U . . .
H28C H 0.697392 0.650486 0.681897 0.026 Uiso 1 1 calc R U . . .
C29 C 0.90174(19) 0.72284(17) 0.43381(11) 0.0221(5) Uani 1 1 d . . . . .
H29A H 0.859846 0.789367 0.429001 0.033 Uiso 1 1 calc R U . . .
H29B H 0.911127 0.690506 0.389280 0.033 Uiso 1 1 calc R U . . .
H29C H 0.980169 0.735060 0.453782 0.033 Uiso 1 1 calc R U . . .
S1 S 0.84427(4) 0.46948(4) 0.70165(2) 0.01511(11) Uani 1 1 d . . . . .
S2 S 0.42904(4) 0.47052(4) 0.56177(3) 0.01556(11) Uani 1 1 d . . . . .
Si1 Si 1.00114(5) 0.43123(4) 0.82884(3) 0.01613(12) Uani 1 1 d . . . . .
Si2 Si 0.15279(5) 0.44367(4) 0.55418(3) 0.01702(12) 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
B1 C10 1.519(3) . ?
B1 C12 1.528(3) . ?
B1 C21 1.583(3) . ?
C1 C2 1.393(3) . ?
C1 C6 1.380(3) . ?
C2 C3 1.372(3) . ?
C3 C4 1.408(3) . ?
C4 C5 1.422(3) . ?
C4 C7 1.477(3) . ?
C5 C6 1.411(3) . ?
C5 C11 1.476(3) . ?
C7 C8 1.435(3) . ?
C7 C10 1.400(3) . ?
C8 C9 1.374(3) . ?
C9 S1 1.715(2) . ?
C9 Si1 1.874(2) . ?
C10 S1 1.7315(19) . ?
C11 C12 1.395(3) . ?
C11 C14 1.439(3) . ?
C12 S2 1.7258(19) . ?
C13 C14 1.375(3) . ?
C13 S2 1.713(2) . ?
C13 Si2 1.883(2) . ?
C15 Si1 1.853(2) . ?
C16 Si1 1.864(2) . ?
C17 Si1 1.868(2) . ?
C18 Si2 1.864(2) . ?
C19 Si2 1.866(2) . ?
C20 Si2 1.857(2) . ?
C21 C22 1.409(3) . ?
C21 C26 1.406(3) . ?
C22 C23 1.392(3) . ?
C22 C28 1.510(3) . ?
C23 C24 1.394(3) . ?
C24 C25 1.384(3) . ?
C24 C29 1.510(3) . ?
C25 C26 1.394(3) . ?
C26 C27 1.512(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
C10 B1 C12 117.83(18) . . ?
C10 B1 C21 119.42(17) . . ?
C12 B1 C21 122.60(17) . . ?
C6 C1 C2 118.67(19) . . ?
C3 C2 C1 119.16(19) . . ?
C2 C3 C4 123.67(19) . . ?
C3 C4 C5 117.50(18) . . ?
C3 C4 C7 115.75(17) . . ?
C5 C4 C7 126.74(17) . . ?
C4 C5 C11 126.77(17) . . ?
C6 C5 C4 117.50(17) . . ?
C6 C5 C11 115.67(17) . . ?
C1 C6 C5 123.50(19) . . ?
C8 C7 C4 122.15(18) . . ?
C10 C7 C4 126.39(18) . . ?
C10 C7 C8 111.26(18) . . ?
C9 C8 C7 115.18(18) . . ?
C8 C9 S1 109.28(15) . . ?
C8 C9 Si1 130.36(16) . . ?
S1 C9 Si1 120.28(12) . . ?
B1 C10 S1 117.12(15) . . ?
C7 C10 B1 132.75(18) . . ?
C7 C10 S1 109.89(14) . . ?
C12 C11 C5 126.84(17) . . ?
C12 C11 C14 111.09(17) . . ?
C14 C11 C5 121.72(18) . . ?
B1 C12 S2 117.12(14) . . ?
C11 C12 B1 132.00(18) . . ?
C11 C12 S2 110.32(14) . . ?
C14 C13 S2 109.41(15) . . ?
C14 C13 Si2 129.48(16) . . ?
S2 C13 Si2 121.10(12) . . ?
C13 C14 C11 114.86(19) . . ?
C22 C21 B1 123.70(18) . . ?
C26 C21 B1 117.69(17) . . ?
C26 C21 C22 118.52(18) . . ?
C21 C22 C28 120.63(18) . . ?
C23 C22 C21 119.75(18) . . ?
C23 C22 C28 119.60(18) . . ?
C22 C23 C24 121.72(19) . . ?
C23 C24 C29 121.13(19) . . ?
C25 C24 C23 118.24(18) . . ?
C25 C24 C29 120.62(19) . . ?
C24 C25 C26 121.48(19) . . ?
C21 C26 C27 120.53(18) . . ?
C25 C26 C21 120.23(18) . . ?
C25 C26 C27 119.24(18) . . ?
C9 S1 C10 94.36(10) . . ?
C13 S2 C12 94.23(10) . . ?
C15 Si1 C9 108.71(10) . . ?
C15 Si1 C16 110.48(11) . . ?
C15 Si1 C17 112.05(12) . . ?
C16 Si1 C9 107.62(10) . . ?
C16 Si1 C17 109.81(13) . . ?
C17 Si1 C9 108.04(11) . . ?
C18 Si2 C13 109.22(10) . . ?
C18 Si2 C19 109.27(12) . . ?
C19 Si2 C13 107.51(10) . . ?
C20 Si2 C13 108.67(10) . . ?
C20 Si2 C18 110.01(11) . . ?
C20 Si2 C19 112.11(12) . . ?

_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 1.125
_oxdiff_exptl_absorpt_empirical_full_min 0.912
####################################################################### 
# 
# 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_exp_2973
_database_code_depnum_ccdc_archive 'CCDC 2324622'
loop_
_audit_author_name
_audit_author_address
'Yohei Adachi'
;Hiroshima University
Japan
;
_audit_update_record             
;
2024-01-10 deposited with the CCDC.	2024-04-22 downloaded from the CCDC.
;
_audit_creation_date             2023-11-21
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2020.11.27 svn.r5f609507 for Rigaku Oxford Diffraction, GUI svn.r6214)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C35 H43 B O2 S2'
_chemical_formula_sum            'C35 H43 B O2 S2'
_chemical_formula_weight         570.62
_chemical_melting_point          ?
_chemical_oxdiff_formula         C35H43B1O2S2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.0896(4)
_cell_length_b                   11.2795(6)
_cell_length_c                   15.8838(10)
_cell_angle_alpha                79.288(5)
_cell_angle_beta                 79.038(5)
_cell_angle_gamma                79.944(4)
_cell_volume                     1554.47(15)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9424
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      31.9740
_cell_measurement_theta_min      2.1620
_shelx_estimated_absorpt_T_max   0.993
_shelx_estimated_absorpt_T_min   0.981
_exptl_absorpt_coefficient_mu    0.201
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.92653
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.27a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.219
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             612
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 -1 0.0224
0 0 1 0.0265
1 -1 -1 0.0659
-1 1 1 0.0619
1 -1 0 0.0715
-1 1 0 0.1121
1 0 -1 0.0414
-1 0 1 0.0396
1 1 -1 0.0316
-1 -1 1 0.0310
1 0 0 0.0563
-1 0 0 0.0299
1 -1 1 0.0522
1 1 0 0.0265
-1 1 -1 0.0234
-1 -1 0 0.0189
-1 -1 -1 0.0167
1 1 1 0.0185
1 -14 -11 0.0437
0 14 14 0.0356
9 0 18 0.0314
2 8 -17 0.0079

_exptl_crystal_size_max          0.097
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.035
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.0000 0.0009 -0.9994 0.0032 0.0416 -0.0195
0.0000 -0.0009 0.9994 -0.0032 -0.0416 0.0195
0.9995 -0.9986 -1.0008 -0.0276 0.0910 0.0740
-0.9995 0.9986 1.0008 0.0276 -0.0910 -0.0740
0.9996 -0.9995 -0.0015 -0.0308 0.0494 0.0935
-0.9996 0.9995 0.0015 0.0308 -0.0494 -0.0935
0.9996 0.0015 -0.9994 -0.0575 0.0783 0.0180
-0.9996 -0.0015 0.9994 0.0575 -0.0783 -0.0180
0.9997 1.0017 -0.9980 -0.0874 0.0657 -0.0379
-0.9997 -1.0017 0.9980 0.0874 -0.0657 0.0379
0.9996 0.0006 -0.0001 -0.0607 0.0368 0.0375
-0.9996 -0.0006 0.0001 0.0607 -0.0368 -0.0375
0.9996 -1.0005 0.9979 -0.0340 0.0078 0.1130
0.9997 1.0007 0.0013 -0.0906 0.0242 -0.0184
-0.9996 1.0005 -0.9979 0.0340 -0.0078 -0.1130
-0.9997 -1.0007 -0.0013 0.0906 -0.0242 0.0184
-0.9997 -0.9998 -1.0007 0.0938 0.0174 -0.0011
0.9997 0.9998 1.0007 -0.0938 -0.0174 0.0011
0.7220 -14.2267 -11.4420 0.4185 0.6814 0.6005
0.1680 13.5173 14.0842 -0.4598 -0.7497 -0.4759
8.8984 -0.3700 17.7412 -0.5865 -0.4065 0.7006
1.6015 7.7735 -16.7395 -0.2756 0.6581 -0.7007

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0413
_diffrn_reflns_av_unetI/netI     0.0526
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.827
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            28350
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.827
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.038
_diffrn_reflns_theta_min         2.103
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.827
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -25.00  18.00   0.50   21.00    --   -6.02  90.00 143.00   86
  2  ω    -35.00   7.00   0.50   21.00    --   -6.02 -90.00  28.00   84
  3  ω      1.00  32.00   0.50   21.00    --    6.80 -90.00  28.00   62
  4  ω    -77.00   7.00   0.50   21.00    --   -6.02 -57.00 150.00  168
  5  ω    -71.00  -4.00   0.50   21.00    --   -6.02 -38.00  30.00  134
  6  ω     19.00  69.00   0.50   21.00    --    6.80  38.00 -60.00  100
  7  ω      4.00  36.00   0.50   21.00    --    6.80 -99.00   0.00   64
  8  ω    -62.00  13.00   0.50   21.00    --    6.80 -19.00 120.00  150
  9  ω     53.00  78.00   0.50   21.00    --    6.80  38.00-180.00   50
 10  ω    -17.00   8.00   0.50   21.00    --    6.80 -99.00 -90.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0607131000
_diffrn_orient_matrix_UB_12      -0.0299006000
_diffrn_orient_matrix_UB_13      -0.0032279000
_diffrn_orient_matrix_UB_21      0.0367820000
_diffrn_orient_matrix_UB_22      -0.0125503000
_diffrn_orient_matrix_UB_23      -0.0416227000
_diffrn_orient_matrix_UB_31      0.0375934000
_diffrn_orient_matrix_UB_32      -0.0559601000
_diffrn_orient_matrix_UB_33      0.0194673000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6689
_reflns_number_total             8964
_reflns_odcompleteness_completeness 99.93
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.82
_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 1.171.42.27a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.42.27a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.42.27a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.495
_refine_diff_density_min         -0.321
_refine_diff_density_rms         0.060
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     366
_refine_ls_number_reflns         8964
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0745
_refine_ls_R_factor_gt           0.0464
_refine_ls_restrained_S_all      1.026
_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)+(0.0447P)²+0.7354P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0986
_refine_ls_wR_factor_ref         0.1076
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C24(H24A,H24B), C25(H25A,H25B), C26(H26A,H26B), C27(H27A,H27B), C28(H28A,
 H28B), C30(H30A,H30B), C31(H31A,H31B), C32(H32A,H32B), C33(H33A,H33B),
 C34(H34A,H34B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C7(H7), C16(H16), C17(H17), C18(H18), C19(H19), C20(H20), C23(H23)
2.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C29(H29A,H29B,H29C),
 C35(H35A,H35B,H35C)
;
_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
S1 S 0.88801(4) 0.27083(4) 0.34897(3) 0.01658(9) Uani 1 1 d . . . . .
S2 S 0.53953(4) 0.08058(3) 0.18305(3) 0.01688(9) Uani 1 1 d . . . . .
O1 O 0.05553(12) 0.64955(10) 0.26783(7) 0.0188(2) Uani 1 1 d . . . . .
O2 O 0.22494(12) 0.74286(10) 0.34520(8) 0.0198(2) Uani 1 1 d . . . . .
C1 C 1.2349(2) -0.03473(17) 0.02508(12) 0.0283(4) Uani 1 1 d . . . . .
H1A H 1.227373 -0.005694 -0.036266 0.042 Uiso 1 1 calc R U . . .
H1B H 1.232194 -0.122798 0.038090 0.042 Uiso 1 1 calc R U . . .
H1C H 1.330320 -0.017568 0.037018 0.042 Uiso 1 1 calc R U . . .
C2 C 1.10376(17) 0.02974(15) 0.08114(10) 0.0179(3) Uani 1 1 d . . . . .
C3 C 1.04443(18) 0.14971(15) 0.05363(10) 0.0185(3) Uani 1 1 d . . . . .
H3 H 1.087571 0.190694 -0.000884 0.022 Uiso 1 1 calc R U . . .
C4 C 0.92332(17) 0.21154(14) 0.10388(10) 0.0161(3) Uani 1 1 d . . . . .
C5 C 0.85795(16) 0.15301(13) 0.18495(9) 0.0133(3) Uani 1 1 d . . . . .
C6 C 0.91957(17) 0.03170(13) 0.21426(10) 0.0150(3) Uani 1 1 d . . . . .
C7 C 1.04073(17) -0.02800(14) 0.16181(10) 0.0173(3) Uani 1 1 d . . . . .
H7 H 1.080811 -0.109804 0.181786 0.021 Uiso 1 1 calc R U . . .
C8 C 0.8619(2) 0.34136(16) 0.06960(12) 0.0285(4) Uani 1 1 d . . . . .
H8A H 0.875358 0.395681 0.108196 0.043 Uiso 1 1 calc R U . . .
H8B H 0.753915 0.347032 0.067212 0.043 Uiso 1 1 calc R U . . .
H8C H 0.916634 0.365519 0.011191 0.043 Uiso 1 1 calc R U . . .
C9 C 0.85467(19) -0.03545(15) 0.30095(10) 0.0213(3) Uani 1 1 d . . . . .
H9A H 0.841719 0.016799 0.345477 0.032 Uiso 1 1 calc R U . . .
H9B H 0.923891 -0.110038 0.316301 0.032 Uiso 1 1 calc R U . . .
H9C H 0.756246 -0.056713 0.297377 0.032 Uiso 1 1 calc R U . . .
C10 C 0.55528(16) 0.20873(13) 0.22482(9) 0.0139(3) Uani 1 1 d . . . . .
C11 C 0.41211(16) 0.27427(13) 0.24770(9) 0.0132(3) Uani 1 1 d . . . . .
C12 C 0.37797(16) 0.39407(13) 0.27784(9) 0.0130(3) Uani 1 1 d . . . . .
C13 C 0.46994(16) 0.44434(13) 0.32014(9) 0.0134(3) Uani 1 1 d . . . . .
C14 C 0.61733(16) 0.38636(13) 0.34490(9) 0.0131(3) Uani 1 1 d . . . . .
C15 C 0.72347(16) 0.30084(13) 0.30367(9) 0.0134(3) Uani 1 1 d . . . . .
C16 C 0.81738(18) 0.36738(14) 0.42256(10) 0.0183(3) Uani 1 1 d . . . . .
H16 H 0.871032 0.380894 0.464918 0.022 Uiso 1 1 calc R U . . .
C17 C 0.67478(17) 0.42262(14) 0.41311(10) 0.0160(3) Uani 1 1 d . . . . .
H17 H 0.618297 0.479877 0.448304 0.019 Uiso 1 1 calc R U . . .
C18 C 0.34731(17) 0.11031(14) 0.19856(10) 0.0176(3) Uani 1 1 d . . . . .
H18 H 0.284201 0.059572 0.185588 0.021 Uiso 1 1 calc R U . . .
C19 C 0.29446(17) 0.21552(14) 0.23181(10) 0.0159(3) Uani 1 1 d . . . . .
H19 H 0.189913 0.246934 0.243342 0.019 Uiso 1 1 calc R U . . .
C20 C 0.23804(17) 0.46432(14) 0.26120(10) 0.0153(3) Uani 1 1 d . . . . .
H20 H 0.175772 0.431035 0.232628 0.018 Uiso 1 1 calc R U . . .
C21 C 0.18765(17) 0.57799(14) 0.28418(10) 0.0155(3) Uani 1 1 d . . . . .
C22 C 0.28017(17) 0.62887(13) 0.32591(10) 0.0154(3) Uani 1 1 d . . . . .
C23 C 0.41700(17) 0.56256(14) 0.34239(10) 0.0161(3) Uani 1 1 d . . . . .
H23 H 0.479003 0.597624 0.369982 0.019 Uiso 1 1 calc R U . . .
C24 C -0.03405(17) 0.60182(14) 0.22030(11) 0.0183(3) Uani 1 1 d . . . . .
H24A H -0.062243 0.522990 0.252671 0.022 Uiso 1 1 calc R U . . .
H24B H 0.025505 0.587446 0.163164 0.022 Uiso 1 1 calc R U . . .
C25 C -0.17587(17) 0.69171(14) 0.20738(10) 0.0179(3) Uani 1 1 d . . . . .
H25A H -0.147954 0.771152 0.176098 0.022 Uiso 1 1 calc R U . . .
H25B H -0.236947 0.704587 0.264440 0.022 Uiso 1 1 calc R U . . .
C26 C -0.26770(17) 0.64111(14) 0.15507(10) 0.0177(3) Uani 1 1 d . . . . .
H26A H -0.293213 0.561389 0.187206 0.021 Uiso 1 1 calc R U . . .
H26B H -0.203254 0.626242 0.099278 0.021 Uiso 1 1 calc R U . . .
C27 C -0.41411(18) 0.72236(15) 0.13562(12) 0.0226(3) Uani 1 1 d . . . . .
H27A H -0.389400 0.800204 0.099761 0.027 Uiso 1 1 calc R U . . .
H27B H -0.477382 0.741245 0.190836 0.027 Uiso 1 1 calc R U . . .
C28 C -0.5042(2) 0.66186(17) 0.08775(13) 0.0307(4) Uani 1 1 d . . . . .
H28A H -0.519135 0.580149 0.120787 0.037 Uiso 1 1 calc R U . . .
H28B H -0.605362 0.711005 0.085869 0.037 Uiso 1 1 calc R U . . .
C29 C -0.4276(3) 0.6484(2) -0.00429(13) 0.0408(5) Uani 1 1 d . . . . .
H29A H -0.408670 0.728527 -0.036822 0.061 Uiso 1 1 calc R U . . .
H29B H -0.493368 0.614052 -0.032726 0.061 Uiso 1 1 calc R U . . .
H29C H -0.331190 0.593890 -0.002751 0.061 Uiso 1 1 calc R U . . .
C30 C 0.32142(17) 0.80602(14) 0.37786(11) 0.0178(3) Uani 1 1 d . . . . .
H30A H 0.409380 0.824503 0.332802 0.021 Uiso 1 1 calc R U . . .
H30B H 0.359283 0.755091 0.429329 0.021 Uiso 1 1 calc R U . . .
C31 C 0.22713(17) 0.92277(14) 0.40220(10) 0.0171(3) Uani 1 1 d . . . . .
H31A H 0.139878 0.902524 0.447264 0.021 Uiso 1 1 calc R U . . .
H31B H 0.186915 0.970922 0.350571 0.021 Uiso 1 1 calc R U . . .
C32 C 0.31803(17) 0.99986(14) 0.43633(10) 0.0170(3) Uani 1 1 d . . . . .
H32A H 0.405579 1.019847 0.391408 0.020 Uiso 1 1 calc R U . . .
H32B H 0.357717 0.951991 0.488195 0.020 Uiso 1 1 calc R U . . .
C33 C 0.22234(17) 1.11793(14) 0.46029(10) 0.0159(3) Uani 1 1 d . . . . .
H33A H 0.183495 1.165446 0.408065 0.019 Uiso 1 1 calc R U . . .
H33B H 0.133956 1.097253 0.504328 0.019 Uiso 1 1 calc R U . . .
C34 C 0.30715(18) 1.19745(14) 0.49573(10) 0.0188(3) Uani 1 1 d . . . . .
H34A H 0.396155 1.218104 0.452200 0.023 Uiso 1 1 calc R U . . .
H34B H 0.344385 1.151202 0.548782 0.023 Uiso 1 1 calc R U . . .
C35 C 0.2068(2) 1.31507(15) 0.51739(12) 0.0275(4) Uani 1 1 d . . . . .
H35A H 0.178056 1.364931 0.463965 0.041 Uiso 1 1 calc R U . . .
H35B H 0.262664 1.360625 0.544342 0.041 Uiso 1 1 calc R U . . .
H35C H 0.115493 1.295032 0.557729 0.041 Uiso 1 1 calc R U . . .
B1 B 0.71311(18) 0.22374(15) 0.23648(11) 0.0130(3) 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
S1 C15 1.7353(15) . ?
S1 C16 1.7053(16) . ?
S2 C10 1.7363(15) . ?
S2 C18 1.6995(16) . ?
O1 C21 1.3651(17) . ?
O1 C24 1.4355(19) . ?
O2 C22 1.3644(18) . ?
O2 C30 1.4402(18) . ?
C1 C2 1.509(2) . ?
C2 C3 1.388(2) . ?
C2 C7 1.391(2) . ?
C3 C4 1.393(2) . ?
C4 C5 1.406(2) . ?
C4 C8 1.512(2) . ?
C5 C6 1.413(2) . ?
C5 B1 1.583(2) . ?
C6 C7 1.400(2) . ?
C6 C9 1.509(2) . ?
C10 C11 1.399(2) . ?
C10 B1 1.523(2) . ?
C11 C12 1.479(2) . ?
C11 C19 1.435(2) . ?
C12 C13 1.412(2) . ?
C12 C20 1.419(2) . ?
C13 C14 1.475(2) . ?
C13 C23 1.422(2) . ?
C14 C15 1.400(2) . ?
C14 C17 1.438(2) . ?
C15 B1 1.522(2) . ?
C16 C17 1.359(2) . ?
C18 C19 1.362(2) . ?
C20 C21 1.376(2) . ?
C21 C22 1.413(2) . ?
C22 C23 1.379(2) . ?
C24 C25 1.516(2) . ?
C25 C26 1.523(2) . ?
C26 C27 1.527(2) . ?
C27 C28 1.529(2) . ?
C28 C29 1.518(3) . ?
C30 C31 1.512(2) . ?
C31 C32 1.526(2) . ?
C32 C33 1.527(2) . ?
C33 C34 1.520(2) . ?
C34 C35 1.529(2) . ?

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
C16 S1 C15 92.93(7) . . ?
C18 S2 C10 92.73(7) . . ?
C21 O1 C24 116.13(11) . . ?
C22 O2 C30 118.42(12) . . ?
C3 C2 C1 120.41(15) . . ?
C3 C2 C7 118.27(14) . . ?
C7 C2 C1 121.31(15) . . ?
C2 C3 C4 121.71(15) . . ?
C3 C4 C5 120.21(14) . . ?
C3 C4 C8 119.21(14) . . ?
C5 C4 C8 120.58(14) . . ?
C4 C5 C6 118.47(13) . . ?
C4 C5 B1 118.27(13) . . ?
C6 C5 B1 123.17(13) . . ?
C5 C6 C9 120.82(13) . . ?
C7 C6 C5 119.81(14) . . ?
C7 C6 C9 119.37(14) . . ?
C2 C7 C6 121.51(14) . . ?
C11 C10 S2 110.44(11) . . ?
C11 C10 B1 132.45(13) . . ?
B1 C10 S2 116.89(11) . . ?
C10 C11 C12 127.06(13) . . ?
C10 C11 C19 111.38(13) . . ?
C19 C11 C12 121.39(13) . . ?
C13 C12 C11 126.78(13) . . ?
C13 C12 C20 117.83(13) . . ?
C20 C12 C11 115.38(13) . . ?
C12 C13 C14 126.68(13) . . ?
C12 C13 C23 117.82(13) . . ?
C23 C13 C14 115.49(13) . . ?
C15 C14 C13 127.06(13) . . ?
C15 C14 C17 111.25(13) . . ?
C17 C14 C13 121.47(13) . . ?
C14 C15 S1 110.41(11) . . ?
C14 C15 B1 132.15(13) . . ?
B1 C15 S1 117.06(11) . . ?
C17 C16 S1 111.61(12) . . ?
C16 C17 C14 113.78(13) . . ?
C19 C18 S2 111.98(12) . . ?
C18 C19 C11 113.43(13) . . ?
C21 C20 C12 123.57(14) . . ?
O1 C21 C20 125.44(14) . . ?
O1 C21 C22 115.87(13) . . ?
C20 C21 C22 118.66(13) . . ?
O2 C22 C21 115.63(13) . . ?
O2 C22 C23 125.55(14) . . ?
C23 C22 C21 118.81(13) . . ?
C22 C23 C13 123.29(14) . . ?
O1 C24 C25 109.62(12) . . ?
C24 C25 C26 108.95(12) . . ?
C25 C26 C27 115.31(13) . . ?
C26 C27 C28 112.05(14) . . ?
C29 C28 C27 113.28(16) . . ?
O2 C30 C31 107.09(12) . . ?
C30 C31 C32 112.25(13) . . ?
C31 C32 C33 111.96(12) . . ?
C34 C33 C32 114.07(13) . . ?
C33 C34 C35 111.86(14) . . ?
C10 B1 C5 120.16(13) . . ?
C15 B1 C5 122.51(13) . . ?
C15 B1 C10 117.18(13) . . ?

_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 1.140
_oxdiff_exptl_absorpt_empirical_full_min 0.869
####################################################################### 
# 
# 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_20210414
_database_code_depnum_ccdc_archive 'CCDC 2324624'
loop_
_audit_author_name
_audit_author_address
'Yohei Adachi'
;Hiroshima University
Japan
;
_audit_update_record             
;
2024-01-10 deposited with the CCDC.	2024-04-22 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24.50 H11.50 B F11 S2'
_chemical_formula_iupac          ?
_chemical_formula_weight         589.77

_chemical_melting_point          ?

_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.6430(14)
_cell_length_b                   13.5587(15)
_cell_length_c                   15.5270(17)
_cell_angle_alpha                79.8380(10)
_cell_angle_beta                 69.2540(10)
_cell_angle_gamma                69.1440(10)
_cell_volume                     2322.1(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    11548
_cell_measurement_theta_min      1.6140
_cell_measurement_theta_max      28.3782
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       block
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.090
_exptl_crystal_density_diffrn    1.687
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1178

_exptl_absorpt_coefficient_mu    0.332
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  0.87
_exptl_absorpt_correction_T_max  0.97

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   'rotating-anode X-ray tube'
_diffrn_source_type              'Bruker Turbo X-ray Source'

_diffrn_radiation_type           MoKa
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'multilayered confocal mirror'

_diffrn_measurement_device_type  'Bruker D8 goniometer'
_diffrn_measurement_method       'omega scans'

_diffrn_detector_area_resol_mean 8.3333

_diffrn_reflns_number            27203
_diffrn_reflns_av_R_equivalents  0.0420
_diffrn_reflns_av_unetI/netI     0.0555
_diffrn_reflns_theta_min         1.41
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.990
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20

_refine_special_details          
;
;

_reflns_number_total             10529
_reflns_number_gt                8122
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0597
_refine_ls_R_factor_gt           0.0442
_refine_ls_wR_factor_gt          0.1027
_refine_ls_wR_factor_ref         0.1114
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_restrained_S_all      1.059
_refine_ls_number_reflns         10529
_refine_ls_number_parameters     695
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0483P)²+0.4096P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.185
_refine_diff_density_min         -0.464
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'APEX2(Bruker AXS)'
_computing_cell_refinement       'APEX3 v2018.1-0 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'XSHELL V6.3.1(Bruker AXS)'
_computing_publication_material  'Generate Report (Bruker AXS)'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
B B1 0.0887(2) 0.5434(2) 0.23604(17) 0.0152(5) Uani d . . . 1 . .
B B2 0.3244(2) 0.8865(2) 0.72622(17) 0.0145(5) Uani d . . . 1 . .
C C1 0.2405(2) 0.89945(18) 0.11780(15) 0.0185(5) Uani d . . . 1 . .
C C2 0.1499(2) 0.93216(17) 0.07957(15) 0.0187(5) Uani d . . . 1 . .
C C3 0.0955(2) 0.86296(18) 0.07564(15) 0.0186(5) Uani d . . . 1 . .
H H3 0.033329 0.886734 0.048705 0.022 Uiso calc U . R 1 . .
C C4 0.12949(18) 0.75689(17) 0.11065(14) 0.0135(4) Uani d . . . 1 . .
C C5 0.22259(19) 0.72344(17) 0.15077(14) 0.0138(4) Uani d . . . 1 . .
C C6 0.2759(2) 0.79807(17) 0.15289(14) 0.0171(5) Uani d . . . 1 . .
H H6 0.338203 0.777022 0.179541 0.02 Uiso calc U . R 1 . .
C C7 0.27065(19) 0.61681(17) 0.19248(14) 0.0143(4) Uani d . . . 1 . .
C C8 0.38660(19) 0.58100(17) 0.20291(14) 0.0161(5) Uani d . . . 1 . .
H H8 0.441865 0.619224 0.177674 0.019 Uiso calc U . R 1 . .
C C9 0.4102(2) 0.48734(18) 0.25225(15) 0.0187(5) Uani d . . . 1 . .
H H9 0.483156 0.452679 0.265209 0.022 Uiso calc U . R 1 . .
C C10 0.20898(19) 0.54502(16) 0.23455(14) 0.0140(4) Uani d . . . 1 . .
C C11 0.03351(18) 0.61011(17) 0.16368(14) 0.0147(4) Uani d . . . 1 . .
C C12 0.06006(18) 0.69342(16) 0.10318(14) 0.0140(4) Uani d . . . 1 . .
C C13 0.00091(19) 0.71965(18) 0.03500(15) 0.0181(5) Uani d . . . 1 . .
H H13 0.009202 0.774171 -0.012114 0.022 Uiso calc U . R 1 . .
C C14 -0.0683(2) 0.65900(18) 0.04419(15) 0.0202(5) Uani d . . . 1 . .
H H14 -0.112303 0.665179 0.003907 0.024 Uiso calc U . R 1 . .
C C15 0.02476(18) 0.46605(17) 0.30848(14) 0.0141(4) Uani d . . . 1 . .
C C16 0.0503(2) 0.35888(17) 0.29509(15) 0.0170(5) Uani d . . . 1 . .
C C17 -0.00473(19) 0.29377(17) 0.36132(15) 0.0169(5) Uani d . . . 1 . .
H H17 0.014397 0.221817 0.350129 0.02 Uiso calc U . R 1 . .
C C18 -0.08732(19) 0.33381(17) 0.44351(15) 0.0156(5) Uani d . . . 1 . .
C C19 -0.11662(18) 0.43941(17) 0.45908(15) 0.0152(4) Uani d . . . 1 . .
H H19 -0.173939 0.467441 0.51521 0.018 Uiso calc U . R 1 . .
C C20 -0.06178(18) 0.50359(16) 0.39229(15) 0.0137(4) Uani d . . . 1 . .
C C21 0.1388(2) 0.30711(18) 0.20874(16) 0.0235(5) Uani d . . . 1 . .
C C22 -0.10174(19) 0.61858(18) 0.41020(15) 0.0175(5) Uani d . . . 1 . .
C C23 -0.1466(2) 0.26276(18) 0.51331(15) 0.0186(5) Uani d . . . 1 . .
C C24 0.55704(19) 0.66748(17) 0.97912(15) 0.0170(5) Uani d . . . 1 . .
C C25 0.57538(19) 0.76237(18) 0.97664(15) 0.0172(5) Uani d . . . 1 . .
C C26 0.51428(19) 0.85114(17) 0.93622(15) 0.0166(5) Uani d . . . 1 . .
H H26 0.528372 0.91582 0.93473 0.02 Uiso calc U . R 1 . .
C C27 0.43057(19) 0.84925(16) 0.89652(14) 0.0134(4) Uani d . . . 1 . .
C C28 0.41234(18) 0.75133(16) 0.89882(14) 0.0126(4) Uani d . . . 1 . .
C C29 0.47743(19) 0.66148(17) 0.94153(14) 0.0156(5) Uani d . . . 1 . .
H H29 0.46548 0.595566 0.9441 0.019 Uiso calc U . R 1 . .
C C30 0.33499(18) 0.73142(16) 0.85639(14) 0.0134(4) Uani d . . . 1 . .
C C31 0.31188(19) 0.78264(17) 0.77527(15) 0.0154(5) Uani d . . . 1 . .
C C32 0.2339(2) 0.63106(18) 0.83197(16) 0.0230(5) Uani d . . . 1 . .
H H32 0.197276 0.577785 0.843458 0.028 Uiso calc U . R 1 . .
C C33 0.28846(19) 0.64569(17) 0.88791(15) 0.0176(5) Uani d . . . 1 . .
H H33 0.294782 0.602931 0.9425 0.021 Uiso calc U . R 1 . .
C C34 0.37109(18) 0.95109(16) 0.85536(14) 0.0137(4) Uani d . . . 1 . .
C C35 0.33527(18) 0.96621(16) 0.77771(14) 0.0148(4) Uani d . . . 1 . .
C C36 0.3135(2) 1.13459(17) 0.83459(15) 0.0195(5) Uani d . . . 1 . .
H H36 0.29822 1.205548 0.846522 0.023 Uiso calc U . R 1 . .
C C37 0.3569(2) 1.04913(17) 0.88696(15) 0.0178(5) Uani d . . . 1 . .
H H37 0.376083 1.053985 0.93963 0.021 Uiso calc U . R 1 . .
C C38 0.31572(19) 0.91554(16) 0.62398(14) 0.0135(4) Uani d . . . 1 . .
C C39 0.21007(19) 0.97171(16) 0.60336(15) 0.0145(4) Uani d . . . 1 . .
C C40 0.20721(19) 0.99360(17) 0.51289(15) 0.0160(5) Uani d . . . 1 . .
H H40 0.134043 1.032392 0.501332 0.019 Uiso calc U . R 1 . .
C C41 0.30983(19) 0.95929(17) 0.44041(15) 0.0149(4) Uani d . . . 1 . .
C C42 0.41701(19) 0.90392(17) 0.45738(15) 0.0150(4) Uani d . . . 1 . .
H H42 0.488379 0.880494 0.407502 0.018 Uiso calc U . R 1 . .
C C43 0.41930(18) 0.88303(16) 0.54735(15) 0.0139(4) Uani d . . . 1 . .
C C44 0.5371(2) 0.81752(18) 0.56048(15) 0.0171(5) Uani d . . . 1 . .
C C45 0.0920(2) 1.00901(19) 0.67649(16) 0.0206(5) Uani d . . . 1 . .
C C46 0.3075(2) 0.97588(19) 0.34280(16) 0.0208(5) Uani d . . . 1 . .
C C47 0.4055(3) 0.3735(3) 0.6912(2) 0.0474(8) Uani d . . . 1 . .
H H47A 0.379481 0.431042 0.731902 0.071 Uiso calc U . R 1 . .
H H47B 0.440694 0.306286 0.721665 0.071 Uiso calc U . R 1 . .
H H47C 0.336692 0.37032 0.677751 0.071 Uiso calc U . R 1 . .
C C48 0.4983(3) 0.3935(3) 0.6013(3) 0.0552(10) Uani d . . . 1 . .
H H48A 0.565701 0.39899 0.616412 0.066 Uiso calc U . R 1 . .
H H48B 0.529525 0.331246 0.563831 0.066 Uiso calc U . R 1 . .
C C49 0.4558(3) 0.4884(3) 0.5449(2) 0.0483(8) Uani d . . . 1 . .
H H49A 0.424237 0.550155 0.582944 0.058 Uiso calc U . R 1 . .
H H49B 0.387979 0.482551 0.530531 0.058 Uiso calc U . R 1 . .
F F1 0.11233(13) 1.03398(10) 0.04810(10) 0.0283(3) Uani d . . . 1 . .
F F2 0.29258(12) 0.96948(10) 0.12165(9) 0.0254(3) Uani d . . . 1 . .
F F3 -0.18272(13) 0.67728(10) 0.36887(10) 0.0289(3) Uani d . . . 1 . .
F F4 -0.01188(12) 0.65951(10) 0.37890(9) 0.0260(3) Uani d . . . 1 . .
F F5 -0.15195(12) 0.63674(10) 0.49993(8) 0.0230(3) Uani d . . . 1 . .
F F6 0.17853(12) 0.37478(10) 0.14239(9) 0.0233(3) Uani d . . . 1 . .
F F7 0.09064(16) 0.25815(14) 0.17212(11) 0.0473(5) Uani d . . . 1 . .
F F8 0.23396(14) 0.23399(12) 0.22451(10) 0.0438(4) Uani d . . . 1 . .
F F9 -0.07031(12) 0.16511(11) 0.52050(10) 0.0312(4) Uani d . . . 1 . .
F F10 -0.19704(13) 0.29954(11) 0.59738(9) 0.0292(3) Uani d . . . 1 . .
F F11 -0.23294(12) 0.24914(11) 0.48992(9) 0.0248(3) Uani d . . . 1 . .
F F12 0.62170(12) 0.57976(10) 1.01738(9) 0.0230(3) Uani d . . . 1 . .
F F13 0.65851(12) 0.76465(10) 1.01140(9) 0.0250(3) Uani d . . . 1 . .
F F14 0.54750(12) 0.83232(12) 0.63939(9) 0.0288(3) Uani d . . . 1 . .
F F15 0.62901(11) 0.83784(12) 0.49334(9) 0.0304(3) Uani d . . . 1 . .
F F16 0.55594(13) 0.71349(11) 0.56124(11) 0.0353(4) Uani d . . . 1 . .
F F17 0.09679(11) 0.97674(11) 0.76241(9) 0.0252(3) Uani d . . . 1 . .
F F18 0.04552(13) 1.11430(11) 0.67456(10) 0.0327(4) Uani d . . . 1 . .
F F19 0.01129(12) 0.97278(13) 0.66613(10) 0.0354(4) Uani d . . . 1 . .
F F20 0.3287(2) 0.88474(13) 0.30963(12) 0.0692(7) Uani d . . . 1 . .
F F21 0.38861(13) 1.01711(14) 0.28638(9) 0.0392(4) Uani d . . . 1 . .
F F22 0.20335(13) 1.03825(15) 0.33538(10) 0.0478(5) Uani d . . . 1 . .
S S1 -0.06656(5) 0.57067(5) 0.13658(4) 0.02036(13) Uani d . . . 1 . .
S S2 0.29322(5) 0.43935(4) 0.28815(4) 0.01793(13) Uani d . . . 1 . .
S S3 0.23894(5) 0.71901(5) 0.73931(4) 0.02130(14) Uani d . . . 1 . .
S S4 0.28962(5) 1.09935(4) 0.74485(4) 0.01773(13) Uani d . . . 1 . .


_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
B1 C10 . 1.520(3) ?
B1 C11 . 1.521(3) ?
B1 C15 . 1.601(3) ?
B2 C31 . 1.511(3) ?
B2 C35 . 1.521(3) ?
B2 C38 . 1.600(3) ?
C1 F2 . 1.353(2) ?
C1 C6 . 1.363(3) ?
C1 C2 . 1.374(3) ?
C2 F1 . 1.353(2) ?
C2 C3 . 1.366(3) ?
C3 C4 . 1.413(3) ?
C3 H3 . 0.95 ?
C4 C5 . 1.421(3) ?
C4 C12 . 1.473(3) ?
C5 C6 . 1.412(3) ?
C5 C7 . 1.484(3) ?
C6 H6 . 0.95 ?
C7 C10 . 1.392(3) ?
C7 C8 . 1.430(3) ?
C8 C9 . 1.356(3) ?
C8 H8 . 0.95 ?
C9 S2 . 1.701(2) ?
C9 H9 . 0.95 ?
C10 S2 . 1.732(2) ?
C11 C12 . 1.394(3) ?
C11 S1 . 1.733(2) ?
C12 C13 . 1.430(3) ?
C13 C14 . 1.358(3) ?
C13 H13 . 0.95 ?
C14 S1 . 1.700(2) ?
C14 H14 . 0.95 ?
C15 C20 . 1.406(3) ?
C15 C16 . 1.409(3) ?
C16 C17 . 1.389(3) ?
C16 C21 . 1.501(3) ?
C17 C18 . 1.382(3) ?
C17 H17 . 0.95 ?
C18 C19 . 1.388(3) ?
C18 C23 . 1.495(3) ?
C19 C20 . 1.384(3) ?
C19 H19 . 0.95 ?
C20 C22 . 1.502(3) ?
C21 F8 . 1.328(3) ?
C21 F6 . 1.336(3) ?
C21 F7 . 1.342(3) ?
C22 F5 . 1.337(2) ?
C22 F4 . 1.341(3) ?
C22 F3 . 1.341(2) ?
C23 F10 . 1.332(2) ?
C23 F11 . 1.344(2) ?
C23 F9 . 1.346(3) ?
C24 F12 . 1.356(2) ?
C24 C29 . 1.361(3) ?
C24 C25 . 1.378(3) ?
C25 F13 . 1.352(2) ?
C25 C26 . 1.362(3) ?
C26 C27 . 1.410(3) ?
C26 H26 . 0.95 ?
C27 C28 . 1.419(3) ?
C27 C34 . 1.473(3) ?
C28 C29 . 1.410(3) ?
C28 C30 . 1.473(3) ?
C29 H29 . 0.95 ?
C30 C31 . 1.401(3) ?
C30 C33 . 1.421(3) ?
C31 S3 . 1.734(2) ?
C32 C33 . 1.361(3) ?
C32 S3 . 1.697(2) ?
C32 H32 . 0.95 ?
C33 H33 . 0.95 ?
C34 C35 . 1.391(3) ?
C34 C37 . 1.428(3) ?
C35 S4 . 1.730(2) ?
C36 C37 . 1.355(3) ?
C36 S4 . 1.702(2) ?
C36 H36 . 0.95 ?
C37 H37 . 0.95 ?
C38 C39 . 1.400(3) ?
C38 C43 . 1.412(3) ?
C39 C40 . 1.394(3) ?
C39 C45 . 1.496(3) ?
C40 C41 . 1.374(3) ?
C40 H40 . 0.95 ?
C41 C42 . 1.389(3) ?
C41 C46 . 1.502(3) ?
C42 C43 . 1.384(3) ?
C42 H42 . 0.95 ?
C43 C44 . 1.502(3) ?
C44 F14 . 1.334(2) ?
C44 F15 . 1.335(3) ?
C44 F16 . 1.343(3) ?
C45 F18 . 1.336(3) ?
C45 F17 . 1.344(3) ?
C45 F19 . 1.346(3) ?
C46 F21 . 1.316(3) ?
C46 F22 . 1.320(3) ?
C46 F20 . 1.324(3) ?
C47 C48 . 1.526(5) ?
C47 H47A . 0.98 ?
C47 H47B . 0.98 ?
C47 H47C . 0.98 ?
C48 C49 . 1.469(5) ?
C48 H48A . 0.99 ?
C48 H48B . 0.99 ?
C49 C49 2_666 1.511(6) ?
C49 H49A . 0.99 ?
C49 H49B . 0.99 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C10 B1 C11 . . 119.5(2) ?
C10 B1 C15 . . 120.40(19) ?
C11 B1 C15 . . 119.9(2) ?
C31 B2 C35 . . 119.3(2) ?
C31 B2 C38 . . 119.93(19) ?
C35 B2 C38 . . 120.57(19) ?
F2 C1 C6 . . 120.5(2) ?
F2 C1 C2 . . 119.3(2) ?
C6 C1 C2 . . 120.2(2) ?
F1 C2 C3 . . 119.9(2) ?
F1 C2 C1 . . 119.8(2) ?
C3 C2 C1 . . 120.2(2) ?
C2 C3 C4 . . 121.7(2) ?
C2 C3 H3 . . 119.2 ?
C4 C3 H3 . . 119.2 ?
C3 C4 C5 . . 118.0(2) ?
C3 C4 C12 . . 114.88(19) ?
C5 C4 C12 . . 127.06(19) ?
C6 C5 C4 . . 117.98(19) ?
C6 C5 C7 . . 115.18(19) ?
C4 C5 C7 . . 126.83(19) ?
C1 C6 C5 . . 121.9(2) ?
C1 C6 H6 . . 119.1 ?
C5 C6 H6 . . 119.1 ?
C10 C7 C8 . . 111.43(19) ?
C10 C7 C5 . . 126.59(19) ?
C8 C7 C5 . . 121.62(19) ?
C9 C8 C7 . . 113.6(2) ?
C9 C8 H8 . . 123.2 ?
C7 C8 H8 . . 123.2 ?
C8 C9 S2 . . 111.83(17) ?
C8 C9 H9 . . 124.1 ?
S2 C9 H9 . . 124.1 ?
C7 C10 B1 . . 131.1(2) ?
C7 C10 S2 . . 110.51(16) ?
B1 C10 S2 . . 118.36(16) ?
C12 C11 B1 . . 131.1(2) ?
C12 C11 S1 . . 110.11(16) ?
B1 C11 S1 . . 118.19(16) ?
C11 C12 C13 . . 111.8(2) ?
C11 C12 C4 . . 126.30(19) ?
C13 C12 C4 . . 121.62(19) ?
C14 C13 C12 . . 113.4(2) ?
C14 C13 H13 . . 123.3 ?
C12 C13 H13 . . 123.3 ?
C13 C14 S1 . . 111.74(17) ?
C13 C14 H14 . . 124.1 ?
S1 C14 H14 . . 124.1 ?
C20 C15 C16 . . 115.78(19) ?
C20 C15 B1 . . 120.06(19) ?
C16 C15 B1 . . 124.15(19) ?
C17 C16 C15 . . 122.1(2) ?
C17 C16 C21 . . 115.44(19) ?
C15 C16 C21 . . 122.4(2) ?
C18 C17 C16 . . 119.9(2) ?
C18 C17 H17 . . 120.0 ?
C16 C17 H17 . . 120.0 ?
C17 C18 C19 . . 119.9(2) ?
C17 C18 C23 . . 119.0(2) ?
C19 C18 C23 . . 121.0(2) ?
C20 C19 C18 . . 119.6(2) ?
C20 C19 H19 . . 120.2 ?
C18 C19 H19 . . 120.2 ?
C19 C20 C15 . . 122.7(2) ?
C19 C20 C22 . . 117.43(19) ?
C15 C20 C22 . . 119.86(19) ?
F8 C21 F6 . . 106.95(19) ?
F8 C21 F7 . . 106.5(2) ?
F6 C21 F7 . . 106.11(19) ?
F8 C21 C16 . . 112.0(2) ?
F6 C21 C16 . . 113.62(19) ?
F7 C21 C16 . . 111.13(19) ?
F5 C22 F4 . . 106.27(17) ?
F5 C22 F3 . . 106.56(17) ?
F4 C22 F3 . . 106.25(18) ?
F5 C22 C20 . . 112.82(18) ?
F4 C22 C20 . . 112.77(18) ?
F3 C22 C20 . . 111.70(18) ?
F10 C23 F11 . . 106.87(17) ?
F10 C23 F9 . . 107.27(18) ?
F11 C23 F9 . . 105.53(18) ?
F10 C23 C18 . . 113.07(18) ?
F11 C23 C18 . . 111.31(18) ?
F9 C23 C18 . . 112.33(18) ?
F12 C24 C29 . . 120.5(2) ?
F12 C24 C25 . . 119.03(19) ?
C29 C24 C25 . . 120.4(2) ?
F13 C25 C26 . . 120.8(2) ?
F13 C25 C24 . . 118.85(19) ?
C26 C25 C24 . . 120.3(2) ?
C25 C26 C27 . . 121.5(2) ?
C25 C26 H26 . . 119.3 ?
C27 C26 H26 . . 119.3 ?
C26 C27 C28 . . 118.02(19) ?
C26 C27 C34 . . 115.60(19) ?
C28 C27 C34 . . 126.37(19) ?
C29 C28 C27 . . 118.53(19) ?
C29 C28 C30 . . 115.04(18) ?
C27 C28 C30 . . 126.35(19) ?
C24 C29 C28 . . 121.2(2) ?
C24 C29 H29 . . 119.4 ?
C28 C29 H29 . . 119.4 ?
C31 C30 C33 . . 112.02(19) ?
C31 C30 C28 . . 125.50(19) ?
C33 C30 C28 . . 121.94(19) ?
C30 C31 B2 . . 130.9(2) ?
C30 C31 S3 . . 109.93(16) ?
B2 C31 S3 . . 118.54(16) ?
C33 C32 S3 . . 112.18(18) ?
C33 C32 H32 . . 123.9 ?
S3 C32 H32 . . 123.9 ?
C32 C33 C30 . . 113.2(2) ?
C32 C33 H33 . . 123.4 ?
C30 C33 H33 . . 123.4 ?
C35 C34 C37 . . 111.65(19) ?
C35 C34 C27 . . 126.67(19) ?
C37 C34 C27 . . 121.28(19) ?
C34 C35 B2 . . 129.9(2) ?
C34 C35 S4 . . 110.41(16) ?
B2 C35 S4 . . 119.56(16) ?
C37 C36 S4 . . 111.78(17) ?
C37 C36 H36 . . 124.1 ?
S4 C36 H36 . . 124.1 ?
C36 C37 C34 . . 113.5(2) ?
C36 C37 H37 . . 123.2 ?
C34 C37 H37 . . 123.2 ?
C39 C38 C43 . . 115.77(19) ?
C39 C38 B2 . . 124.41(19) ?
C43 C38 B2 . . 119.81(18) ?
C40 C39 C38 . . 122.1(2) ?
C40 C39 C45 . . 115.36(19) ?
C38 C39 C45 . . 122.53(19) ?
C41 C40 C39 . . 120.2(2) ?
C41 C40 H40 . . 119.9 ?
C39 C40 H40 . . 119.9 ?
C40 C41 C42 . . 119.8(2) ?
C40 C41 C46 . . 121.1(2) ?
C42 C41 C46 . . 119.0(2) ?
C43 C42 C41 . . 119.6(2) ?
C43 C42 H42 . . 120.2 ?
C41 C42 H42 . . 120.2 ?
C42 C43 C38 . . 122.47(19) ?
C42 C43 C44 . . 116.56(19) ?
C38 C43 C44 . . 120.86(19) ?
F14 C44 F15 . . 106.10(18) ?
F14 C44 F16 . . 105.77(18) ?
F15 C44 F16 . . 106.44(18) ?
F14 C44 C43 . . 113.64(18) ?
F15 C44 C43 . . 112.25(18) ?
F16 C44 C43 . . 112.09(18) ?
F18 C45 F17 . . 106.77(18) ?
F18 C45 F19 . . 106.33(18) ?
F17 C45 F19 . . 106.10(18) ?
F18 C45 C39 . . 112.48(19) ?
F17 C45 C39 . . 113.37(18) ?
F19 C45 C39 . . 111.30(19) ?
F21 C46 F22 . . 106.92(19) ?
F21 C46 F20 . . 106.4(2) ?
F22 C46 F20 . . 106.7(2) ?
F21 C46 C41 . . 113.03(18) ?
F22 C46 C41 . . 112.8(2) ?
F20 C46 C41 . . 110.61(19) ?
C48 C47 H47A . . 109.5 ?
C48 C47 H47B . . 109.5 ?
H47A C47 H47B . . 109.5 ?
C48 C47 H47C . . 109.5 ?
H47A C47 H47C . . 109.5 ?
H47B C47 H47C . . 109.5 ?
C49 C48 C47 . . 115.6(3) ?
C49 C48 H48A . . 108.4 ?
C47 C48 H48A . . 108.4 ?
C49 C48 H48B . . 108.4 ?
C47 C48 H48B . . 108.4 ?
H48A C48 H48B . . 107.4 ?
C48 C49 C49 . 2_666 117.7(4) ?
C48 C49 H49A . . 107.9 ?
C49 C49 H49A 2_666 . 107.9 ?
C48 C49 H49B . . 107.9 ?
C49 C49 H49B 2_666 . 107.9 ?
H49A C49 H49B . . 107.2 ?
C14 S1 C11 . . 92.89(11) ?
C9 S2 C10 . . 92.59(11) ?
C32 S3 C31 . . 92.65(11) ?
C36 S4 C35 . . 92.62(11) ?

####################################################################### 
# 
# 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_F_FMes_pink
_database_code_depnum_ccdc_archive 'CCDC 2324625'
loop_
_audit_author_name
_audit_author_address
'Yohei Adachi'
;Hiroshima University
Japan
;
_audit_update_record             
;
2024-01-10 deposited with the CCDC.	2024-04-22 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C23 H8 B F11 S2'
_chemical_formula_iupac          ?
_chemical_formula_weight         568.22

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_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                   16.9975(18)
_cell_length_b                   15.1142(16)
_cell_length_c                   8.3759(9)
_cell_angle_alpha                90
_cell_angle_beta                 101.0750(10)
_cell_angle_gamma                90
_cell_volume                     2111.7(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8643
_cell_measurement_theta_min      2.4419
_cell_measurement_theta_max      27.7608
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.140
_exptl_crystal_density_diffrn    1.787
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1128

_exptl_absorpt_coefficient_mu    0.361
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  0.89
_exptl_absorpt_correction_T_max  0.95

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   'rotating-anode X-ray tube'
_diffrn_source_type              'Bruker Turbo X-ray Source'

_diffrn_radiation_type           MoKa
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'multilayered confocal mirror'

_diffrn_measurement_device_type  'Bruker D8 goniometer'
_diffrn_measurement_method       'omega scans'

_diffrn_detector_area_resol_mean 8.3333

_diffrn_reflns_number            24661
_diffrn_reflns_av_R_equivalents  0.0297
_diffrn_reflns_av_unetI/netI     0.0236
_diffrn_reflns_theta_min         1.22
_diffrn_reflns_theta_max         27.92
_diffrn_reflns_theta_full        27.92
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11

_refine_special_details          
;
;

_reflns_number_total             5036
_reflns_number_gt                4363
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0404
_refine_ls_R_factor_gt           0.0339
_refine_ls_wR_factor_gt          0.0722
_refine_ls_wR_factor_ref         0.0758
_refine_ls_goodness_of_fit_ref   0.974
_refine_ls_restrained_S_all      1.032
_refine_ls_number_reflns         5036
_refine_ls_number_parameters     334
_refine_ls_number_restraints     2
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0230P)²+2.7113P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.748
_refine_diff_density_min         -0.477
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'APEX2(Bruker AXS)'
_computing_cell_refinement       'SAINT V8.40A (Bruker Nano, Inc., 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker Nano, Inc., 2019)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'XSHELL V6.3.1(Bruker AXS)'
_computing_publication_material  'Generate Report (Bruker AXS)'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S S2 0.69503(2) 0.63874(3) 0.63161(5) 0.01595(9) Uani d . . . 1 . .
S S1 0.77799(2) 0.28713(3) 0.62013(5) 0.01620(9) Uani d . . . 1 . .
F F3 0.74846(6) 0.42302(7) 1.09711(11) 0.0213(2) Uani d . . . 1 . .
F F9 0.50534(6) 0.40705(7) 0.31327(11) 0.0213(2) Uani d . . . 1 . .
F F5 0.80641(6) 0.46003(8) 0.90078(12) 0.0236(2) Uani d . . . 1 . .
F F4 0.73185(6) 0.55324(7) 0.99579(13) 0.0255(2) Uani d . . . 1 . .
F F11 0.62265(6) 0.46257(7) 0.32648(12) 0.0246(2) Uani d . . . 1 . .
F F1 1.04864(6) 0.48233(8) 0.15132(13) 0.0286(3) Uani d . . . 1 . .
F F10 0.60815(7) 0.32206(7) 0.34513(12) 0.0248(2) Uani d . . . 1 . .
F F2 0.99067(7) 0.65125(8) 0.11738(14) 0.0317(3) Uani d . . . 1 . .
F F6 0.43208(7) 0.42030(7) 0.95274(16) 0.0341(3) Uani d . . . 1 . .
F F7 0.48295(7) 0.29327(8) 0.99468(16) 0.0362(3) Uani d . . . 1 . .
F F8 0.40151(8) 0.32082(12) 0.77135(15) 0.0565(5) Uani d . . . 1 . .
C C20 0.59054(9) 0.40812(10) 0.57171(18) 0.0113(3) Uani d . . . 1 . .
C C16 0.66580(9) 0.43620(10) 0.83730(18) 0.0120(3) Uani d . . . 1 . .
C C17 0.60128(9) 0.40830(10) 0.90451(19) 0.0133(3) Uani d . . . 1 . .
H H17 0.605544 0.407387 1.019264 0.016 Uiso calc U . R 1 . .
C C19 0.52498(9) 0.38240(10) 0.63724(19) 0.0123(3) Uani d . . . 1 . .
H H19 0.476382 0.36528 0.56786 0.015 Uiso calc U . R 1 . .
C C15 0.66317(9) 0.43652(10) 0.66787(18) 0.0114(3) Uani d . . . 1 . .
C C18 0.53097(9) 0.38192(10) 0.80400(19) 0.0129(3) Uani d . . . 1 . .
C C10 0.86797(9) 0.55977(11) 0.39348(19) 0.0145(3) Uani d . . . 1 . .
C C5 0.89367(9) 0.46972(11) 0.40002(18) 0.0133(3) Uani d . . . 1 . .
C C21 0.73833(10) 0.46791(11) 0.95646(19) 0.0145(3) Uani d . . . 1 . .
C C2 0.90157(10) 0.30979(11) 0.4972(2) 0.0166(3) Uani d . . . 1 . .
H H2 0.950147 0.298516 0.460523 0.02 Uiso calc U . R 1 . .
C C11 0.75352(9) 0.56113(10) 0.55702(19) 0.0132(3) Uani d . . . 1 . .
C C23 0.58166(10) 0.40018(11) 0.38980(19) 0.0149(3) Uani d . . . 1 . .
C C3 0.86338(9) 0.39488(10) 0.48434(18) 0.0130(3) Uani d . . . 1 . .
C C4 0.79384(9) 0.39231(10) 0.55119(18) 0.0128(3) Uani d . . . 1 . .
C C22 0.46146(10) 0.35370(11) 0.8787(2) 0.0171(3) Uani d . . . 1 . .
C C7 0.98834(10) 0.50730(13) 0.2249(2) 0.0201(4) Uani d . . . 1 . .
C C8 0.96030(11) 0.59250(13) 0.2108(2) 0.0216(4) Uani d . . . 1 . .
C C12 0.81043(9) 0.60207(11) 0.48172(19) 0.0139(3) Uani d . . . 1 . .
C C1 0.86222(10) 0.24720(11) 0.5661(2) 0.0179(3) Uani d . . . 1 . .
H H1 0.879781 0.187636 0.582466 0.021 Uiso calc U . R 1 . .
C C13 0.80505(10) 0.69682(11) 0.4939(2) 0.0190(3) Uani d . . . 1 . .
H H13 0.839804 0.736185 0.452385 0.023 Uiso calc U . R 1 . .
C C6 0.95504(10) 0.44780(12) 0.31386(19) 0.0173(3) Uani d . . . 1 . .
H H6 0.973858 0.388499 0.318553 0.021 Uiso calc U . R 1 . .
C C9 0.90199(10) 0.61783(12) 0.2923(2) 0.0192(3) Uani d . . . 1 . .
H H9 0.883248 0.677134 0.280872 0.023 Uiso calc U . R 1 . .
C C14 0.74605(11) 0.72478(11) 0.5697(2) 0.0200(3) Uani d . . . 1 . .
H H14 0.734563 0.785228 0.586216 0.024 Uiso calc U . R 1 . .
B B1 0.73775(10) 0.46436(12) 0.5871(2) 0.0126(3) Uani d . . . 1 . .


_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
S2 C14 . 1.6986(17) ?
S2 C11 . 1.7302(16) ?
S1 C1 . 1.6934(17) ?
S1 C4 . 1.7301(16) ?
F3 C21 . 1.3416(18) ?
F9 C23 . 1.3360(18) ?
F5 C21 . 1.3335(18) ?
F4 C21 . 1.3410(18) ?
F11 C23 . 1.3409(18) ?
F1 C7 . 1.3472(19) ?
F10 C23 . 1.3423(19) ?
F2 C8 . 1.3500(19) ?
F6 C22 . 1.329(2) ?
F7 C22 . 1.332(2) ?
F8 C22 . 1.320(2) ?
C20 C19 . 1.389(2) ?
C20 C15 . 1.405(2) ?
C20 C23 . 1.507(2) ?
C16 C17 . 1.391(2) ?
C16 C15 . 1.411(2) ?
C16 C21 . 1.508(2) ?
C17 C18 . 1.382(2) ?
C17 H17 . 0.95 ?
C19 C18 . 1.381(2) ?
C19 H19 . 0.95 ?
C15 B1 . 1.604(2) ?
C18 C22 . 1.501(2) ?
C10 C9 . 1.418(2) ?
C10 C5 . 1.427(2) ?
C10 C12 . 1.480(2) ?
C5 C6 . 1.417(2) ?
C5 C3 . 1.478(2) ?
C2 C1 . 1.351(2) ?
C2 C3 . 1.435(2) ?
C2 H2 . 0.95 ?
C11 C12 . 1.397(2) ?
C11 B1 . 1.517(2) ?
C3 C4 . 1.402(2) ?
C4 B1 . 1.515(2) ?
C7 C6 . 1.359(2) ?
C7 C8 . 1.370(3) ?
C8 C9 . 1.362(2) ?
C12 C13 . 1.440(2) ?
C1 H1 . 0.95 ?
C13 C14 . 1.354(2) ?
C13 H13 . 0.95 ?
C6 H6 . 0.95 ?
C9 H9 . 0.95 ?
C14 H14 . 0.95 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C14 S2 C11 . . 92.65(8) ?
C1 S1 C4 . . 92.55(8) ?
C19 C20 C15 . . 122.83(14) ?
C19 C20 C23 . . 116.43(13) ?
C15 C20 C23 . . 120.68(13) ?
C17 C16 C15 . . 122.21(14) ?
C17 C16 C21 . . 115.88(13) ?
C15 C16 C21 . . 121.91(14) ?
C18 C17 C16 . . 119.85(14) ?
C18 C17 H17 . . 120.1 ?
C16 C17 H17 . . 120.1 ?
C18 C19 C20 . . 119.49(14) ?
C18 C19 H19 . . 120.3 ?
C20 C19 H19 . . 120.3 ?
C20 C15 C16 . . 115.46(14) ?
C20 C15 B1 . . 121.12(13) ?
C16 C15 B1 . . 123.40(14) ?
C17 C18 C19 . . 120.13(14) ?
C17 C18 C22 . . 119.08(14) ?
C19 C18 C22 . . 120.79(14) ?
C9 C10 C5 . . 117.14(15) ?
C9 C10 C12 . . 114.56(15) ?
C5 C10 C12 . . 128.30(14) ?
C6 C5 C10 . . 116.95(15) ?
C6 C5 C3 . . 115.00(14) ?
C10 C5 C3 . . 128.04(14) ?
F5 C21 F4 . . 106.83(13) ?
F5 C21 F3 . . 106.76(13) ?
F4 C21 F3 . . 105.87(13) ?
F5 C21 C16 . . 113.22(13) ?
F4 C21 C16 . . 111.90(13) ?
F3 C21 C16 . . 111.80(13) ?
C1 C2 C3 . . 113.94(15) ?
C1 C2 H2 . . 123.0 ?
C3 C2 H2 . . 123.0 ?
C12 C11 B1 . . 131.46(14) ?
C12 C11 S2 . . 111.01(12) ?
B1 C11 S2 . . 117.50(12) ?
F9 C23 F10 . . 106.34(13) ?
F9 C23 F11 . . 106.62(13) ?
F10 C23 F11 . . 106.30(13) ?
F9 C23 C20 . . 112.24(13) ?
F10 C23 C20 . . 112.22(13) ?
F11 C23 C20 . . 112.66(13) ?
C4 C3 C2 . . 110.43(14) ?
C4 C3 C5 . . 127.58(14) ?
C2 C3 C5 . . 121.85(14) ?
C3 C4 B1 . . 132.08(14) ?
C3 C4 S1 . . 110.85(12) ?
B1 C4 S1 . . 116.74(12) ?
F8 C22 F6 . . 107.04(15) ?
F8 C22 F7 . . 107.84(15) ?
F6 C22 F7 . . 104.70(13) ?
F8 C22 C18 . . 112.94(14) ?
F6 C22 C18 . . 112.07(14) ?
F7 C22 C18 . . 111.78(14) ?
F1 C7 C6 . . 119.94(17) ?
F1 C7 C8 . . 120.44(16) ?
C6 C7 C8 . . 119.62(16) ?
F2 C8 C9 . . 120.13(17) ?
F2 C8 C7 . . 120.16(16) ?
C9 C8 C7 . . 119.71(16) ?
C11 C12 C13 . . 110.48(14) ?
C11 C12 C10 . . 128.00(14) ?
C13 C12 C10 . . 121.47(14) ?
C2 C1 S1 . . 112.22(13) ?
C2 C1 H1 . . 123.9 ?
S1 C1 H1 . . 123.9 ?
C14 C13 C12 . . 113.98(15) ?
C14 C13 H13 . . 123.0 ?
C12 C13 H13 . . 123.0 ?
C7 C6 C5 . . 123.34(16) ?
C7 C6 H6 . . 118.3 ?
C5 C6 H6 . . 118.3 ?
C8 C9 C10 . . 123.04(17) ?
C8 C9 H9 . . 118.5 ?
C10 C9 H9 . . 118.5 ?
C13 C14 S2 . . 111.84(13) ?
C13 C14 H14 . . 124.1 ?
S2 C14 H14 . . 124.1 ?
C4 B1 C11 . . 121.48(14) ?
C4 B1 C15 . . 118.28(14) ?
C11 B1 C15 . . 120.15(14) ?

####################################################################### 
# 
# 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_aOHex_blue_2
_database_code_depnum_ccdc_archive 'CCDC 2324623'
loop_
_audit_author_name
_audit_author_address
'Yohei Adachi'
;Hiroshima University
Japan
;
_audit_update_record             
;
2024-01-10 deposited with the CCDC.	2024-04-22 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            aOHex_blue
_chemical_formula_moiety         ?
_chemical_formula_sum            'C38 H50 B O2 S2'
_chemical_formula_iupac          ?
_chemical_formula_weight         613.71

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_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                   17.971(6)
_cell_length_b                   25.993(8)
_cell_length_c                   15.818(5)
_cell_angle_alpha                90
_cell_angle_beta                 110.657(5)
_cell_angle_gamma                90
_cell_volume                     6914.(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    1863
_cell_measurement_theta_min      2.4543
_cell_measurement_theta_max      19.4619
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       plate
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.030
_exptl_crystal_density_diffrn    1.179
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2648

_exptl_absorpt_coefficient_mu    0.186
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  0.86
_exptl_absorpt_correction_T_max  0.99

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   'rotating-anode X-ray tube'
_diffrn_source_type              'Bruker Turbo X-ray Source'

_diffrn_radiation_type           MoKa
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'multilayered confocal mirror'

_diffrn_measurement_device_type  'Bruker D8 goniometer'
_diffrn_measurement_method       'omega scans'

_diffrn_detector_area_resol_mean 8.3333

_diffrn_reflns_number            34230
_diffrn_reflns_av_R_equivalents  0.1331
_diffrn_reflns_av_unetI/netI     0.1872
_diffrn_reflns_theta_min         1.44
_diffrn_reflns_theta_max         25.59
_diffrn_reflns_theta_full        25.59
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measured_fraction_theta_full 0.984
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       15

_refine_special_details          
;
;

_reflns_number_total             12790
_reflns_number_gt                5905
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.1800
_refine_ls_R_factor_gt           0.0704
_refine_ls_wR_factor_gt          0.1327
_refine_ls_wR_factor_ref         0.1703
_refine_ls_goodness_of_fit_ref   0.986
_refine_ls_restrained_S_all      0.986
_refine_ls_number_reflns         12790
_refine_ls_number_parameters     787
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0475P)²] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.528
_refine_diff_density_min         -0.382
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'APEX2(Bruker AXS)'
_computing_cell_refinement       'SAINT V8.40A (Bruker Nano, Inc., 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker Nano, Inc., 2019)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'XSHELL V6.3.1(Bruker AXS)'
_computing_publication_material  'Generate Report (Bruker AXS)'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
B B1 -0.0927(3) 0.33471(19) 0.7026(3) 0.0208(12) Uani d . . . 1 . .
B B2 0.4165(3) 0.33972(19) 0.7327(3) 0.0199(12) Uani d . . . 1 . .
C C1 -0.2447(3) 0.42247(16) 0.5218(3) 0.0242(11) Uani d . . . 1 . .
H H1 -0.293348 0.434609 0.479128 0.029 Uiso calc U . R 1 . .
C C2 -0.1734(3) 0.44285(17) 0.5329(3) 0.0225(11) Uani d . . . 1 . .
H H2 -0.166536 0.470869 0.497781 0.027 Uiso calc U . R 1 . .
C C3 -0.1087(3) 0.41899(16) 0.6018(3) 0.0180(10) Uani d . . . 1 . .
C C4 -0.1356(3) 0.37788(17) 0.6401(3) 0.0208(11) Uani d . . . 1 . .
C C5 -0.0263(3) 0.43900(16) 0.6308(3) 0.0185(11) Uani d . . . 1 . .
C C6 -0.0210(3) 0.49112(17) 0.6070(3) 0.0222(11) Uani d . . . 1 . .
H H6 -0.068969 0.509006 0.575691 0.027 Uiso calc U . R 1 . .
C C7 0.0491(3) 0.51701(17) 0.6265(3) 0.0216(11) Uani d . . . 1 . .
C C8 0.1197(3) 0.49118(17) 0.6729(3) 0.0247(11) Uani d . . . 1 . .
C C9 0.1162(3) 0.44084(17) 0.6977(3) 0.0217(11) Uani d . . . 1 . .
H H9 0.164644 0.423843 0.730276 0.026 Uiso calc U . R 1 . .
C C10 0.0443(3) 0.41289(17) 0.6774(3) 0.0209(11) Uani d . . . 1 . .
C C11 -0.0038(3) 0.32819(15) 0.7227(3) 0.0184(10) Uani d . . . 1 . .
C C12 0.0538(3) 0.35918(16) 0.7086(3) 0.0198(11) Uani d . . . 1 . .
C C13 0.1283(3) 0.33317(17) 0.7320(3) 0.0253(11) Uani d . . . 1 . .
H H13 0.174596 0.348462 0.727189 0.03 Uiso calc U . R 1 . .
C C14 0.1264(3) 0.28478(18) 0.7617(3) 0.0292(12) Uani d . . . 1 . .
H H14 0.170707 0.262136 0.779129 0.035 Uiso calc U . R 1 . .
C C15 -0.1365(3) 0.29194(16) 0.7379(3) 0.0206(11) Uani d . . . 1 . .
C C16 -0.1666(3) 0.24723(18) 0.6884(3) 0.0227(11) Uani d . . . 1 . .
C C17 -0.1939(3) 0.20713(17) 0.7271(3) 0.0228(11) Uani d . . . 1 . .
H H17 -0.21324 0.176843 0.692737 0.027 Uiso calc U . R 1 . .
C C18 -0.1940(3) 0.20995(17) 0.8149(3) 0.0227(11) Uani d . . . 1 . .
C C19 -0.1660(3) 0.25481(17) 0.8623(3) 0.0226(11) Uani d . . . 1 . .
H H19 -0.165746 0.257671 0.922267 0.027 Uiso calc U . R 1 . .
C C20 -0.1384(3) 0.29562(17) 0.8258(3) 0.0223(11) Uani d . . . 1 . .
C C21 -0.1694(3) 0.24211(17) 0.5923(3) 0.0286(12) Uani d . . . 1 . .
H H21A -0.179739 0.206176 0.573033 0.043 Uiso calc U . R 1 . .
H H21B -0.118337 0.252905 0.588789 0.043 Uiso calc U . R 1 . .
H H21C -0.211953 0.263937 0.5528 0.043 Uiso calc U . R 1 . .
C C22 -0.2225(3) 0.16565(17) 0.8560(3) 0.0320(13) Uani d . . . 1 . .
H H22A -0.206582 0.170924 0.921336 0.048 Uiso calc U . R 1 . .
H H22B -0.198912 0.133661 0.844285 0.048 Uiso calc U . R 1 . .
H H22C -0.280552 0.163414 0.82924 0.048 Uiso calc U . R 1 . .
C C23 -0.1094(3) 0.34352(17) 0.8804(3) 0.0329(13) Uani d . . . 1 . .
H H23A -0.119093 0.340896 0.93743 0.049 Uiso calc U . R 1 . .
H H23B -0.137874 0.373389 0.846317 0.049 Uiso calc U . R 1 . .
H H23C -0.052268 0.347571 0.893018 0.049 Uiso calc U . R 1 . .
C C24 -0.0153(3) 0.59489(16) 0.5624(3) 0.0218(11) Uani d . . . 1 . .
H H24A -0.048519 0.594046 0.600758 0.026 Uiso calc U . R 1 . .
H H24B -0.045796 0.578963 0.503494 0.026 Uiso calc U . R 1 . .
C C25 0.0051(3) 0.64966(16) 0.5485(3) 0.0244(11) Uani d . . . 1 . .
H H25A 0.03292 0.650729 0.504591 0.029 Uiso calc U . R 1 . .
H H25B 0.040956 0.664176 0.606424 0.029 Uiso calc U . R 1 . .
C C26 -0.0711(3) 0.68154(16) 0.5133(3) 0.0247(11) Uani d . . . 1 . .
H H26A -0.106133 0.666332 0.45562 0.03 Uiso calc U . R 1 . .
H H26B -0.099011 0.678859 0.557008 0.03 Uiso calc U . R 1 . .
C C27 -0.0593(3) 0.73741(16) 0.4979(3) 0.0296(12) Uani d . . . 1 . .
H H27A -0.035493 0.740574 0.450429 0.036 Uiso calc U . R 1 . .
H H27B -0.021589 0.752456 0.554159 0.036 Uiso calc U . R 1 . .
C C28 -0.1365(3) 0.76761(18) 0.4694(3) 0.0376(13) Uani d . . . 1 . .
H H28A -0.168279 0.758913 0.405958 0.045 Uiso calc U . R 1 . .
H H28B -0.167348 0.756833 0.507336 0.045 Uiso calc U . R 1 . .
C C29 -0.1248(4) 0.8251(2) 0.4772(4) 0.0630(19) Uani d . . . 1 . .
H H29A -0.097158 0.834401 0.540599 0.095 Uiso calc U . R 1 . .
H H29B -0.176729 0.842231 0.45472 0.095 Uiso calc U . R 1 . .
H H29C -0.093025 0.836051 0.441214 0.095 Uiso calc U . R 1 . .
C C30 0.2619(3) 0.49584(17) 0.7451(3) 0.0248(11) Uani d . . . 1 . .
H H30A 0.271515 0.465439 0.712619 0.03 Uiso calc U . R 1 . .
H H30B 0.261035 0.484509 0.804459 0.03 Uiso calc U . R 1 . .
C C31 0.3262(3) 0.53558(17) 0.7575(3) 0.0252(11) Uani d . . . 1 . .
H H31A 0.315344 0.565629 0.789789 0.03 Uiso calc U . R 1 . .
H H31B 0.324479 0.547461 0.697323 0.03 Uiso calc U . R 1 . .
C C32 0.4086(3) 0.51542(17) 0.8096(3) 0.0242(11) Uani d . . . 1 . .
H H32A 0.418122 0.483893 0.779806 0.029 Uiso calc U . R 1 . .
H H32B 0.411683 0.50599 0.871408 0.029 Uiso calc U . R 1 . .
C C33 0.4734(3) 0.55460(17) 0.8158(3) 0.0298(12) Uani d . . . 1 . .
H H33A 0.468124 0.565101 0.753754 0.036 Uiso calc U . R 1 . .
H H33B 0.464346 0.585536 0.84737 0.036 Uiso calc U . R 1 . .
C C34 0.5567(3) 0.53611(19) 0.8636(3) 0.0386(14) Uani d . . . 1 . .
H H34A 0.564736 0.503469 0.835763 0.046 Uiso calc U . R 1 . .
H H34B 0.564129 0.528995 0.927574 0.046 Uiso calc U . R 1 . .
C C35 0.6194(3) 0.5753(2) 0.8599(4) 0.0574(17) Uani d . . . 1 . .
H H35A 0.616995 0.579076 0.797296 0.086 Uiso calc U . R 1 . .
H H35B 0.67241 0.563274 0.897552 0.086 Uiso calc U . R 1 . .
H H35C 0.608818 0.608649 0.882331 0.086 Uiso calc U . R 1 . .
C C36 0.2604(3) 0.41744(16) 0.5364(3) 0.0209(11) Uani d . . . 1 . .
H H36 0.211225 0.427412 0.492148 0.025 Uiso calc U . R 1 . .
C C37 0.3309(3) 0.43847(16) 0.5443(3) 0.0217(11) Uani d . . . 1 . .
H H37 0.336638 0.464773 0.505339 0.026 Uiso calc U . R 1 . .
C C38 0.3967(3) 0.41747(15) 0.6171(3) 0.0154(10) Uani d . . . 1 . .
C C39 0.3715(2) 0.37861(15) 0.6614(3) 0.0162(10) Uani d . . . 1 . .
C C40 0.4779(3) 0.43821(16) 0.6412(3) 0.0185(11) Uani d . . . 1 . .
C C41 0.4814(3) 0.48901(16) 0.6110(3) 0.0198(11) Uani d . . . 1 . .
H H41 0.43295 0.506288 0.579371 0.024 Uiso calc U . R 1 . .
C C42 0.5515(3) 0.51443(16) 0.6252(3) 0.0191(10) Uani d . . . 1 . .
C C43 0.6228(3) 0.48907(16) 0.6699(3) 0.0182(10) Uani d . . . 1 . .
C C44 0.6217(3) 0.44054(16) 0.7022(3) 0.0181(10) Uani d . . . 1 . .
H H44 0.670781 0.424155 0.734333 0.022 Uiso calc U . R 1 . .
C C45 0.5498(3) 0.41360(16) 0.6895(3) 0.0180(10) Uani d . . . 1 . .
C C46 0.5056(3) 0.33457(16) 0.7574(3) 0.0196(11) Uani d . . . 1 . .
C C47 0.5610(3) 0.36222(16) 0.7313(3) 0.0194(11) Uani d . . . 1 . .
C C48 0.6363(3) 0.33645(16) 0.7601(3) 0.0236(11) Uani d . . . 1 . .
H H48 0.681105 0.349116 0.74796 0.028 Uiso calc U . R 1 . .
C C49 0.6376(3) 0.29253(17) 0.8059(3) 0.0284(12) Uani d . . . 1 . .
H H49 0.683035 0.271053 0.829497 0.034 Uiso calc U . R 1 . .
C C50 0.3723(3) 0.30095(16) 0.7747(3) 0.0196(10) Uani d . . . 1 . .
C C51 0.3516(2) 0.25137(17) 0.7381(3) 0.0192(10) Uani d . . . 1 . .
C C52 0.3218(3) 0.21565(17) 0.7832(3) 0.0253(11) Uani d . . . 1 . .
H H52 0.308865 0.182123 0.758458 0.03 Uiso calc U . R 1 . .
C C53 0.3105(3) 0.22736(18) 0.8632(3) 0.0245(11) Uani d . . . 1 . .
C C54 0.3294(3) 0.27661(19) 0.8974(3) 0.0274(12) Uani d . . . 1 . .
H H54 0.321824 0.285459 0.952049 0.033 Uiso calc U . R 1 . .
C C55 0.3589(3) 0.31320(17) 0.8544(3) 0.0240(11) Uani d . . . 1 . .
C C56 0.3631(3) 0.23607(17) 0.6523(3) 0.0292(12) Uani d . . . 1 . .
H H56A 0.416964 0.222411 0.666293 0.044 Uiso calc U . R 1 . .
H H56B 0.355782 0.266182 0.61293 0.044 Uiso calc U . R 1 . .
H H56C 0.324156 0.209581 0.621573 0.044 Uiso calc U . R 1 . .
C C57 0.2798(3) 0.18779(18) 0.9117(3) 0.0339(13) Uani d . . . 1 . .
H H57A 0.302049 0.19422 0.976857 0.051 Uiso calc U . R 1 . .
H H57B 0.295526 0.153424 0.898784 0.051 Uiso calc U . R 1 . .
H H57C 0.221626 0.189869 0.891004 0.051 Uiso calc U . R 1 . .
C C58 0.3803(3) 0.36627(18) 0.8951(3) 0.0371(14) Uani d . . . 1 . .
H H58A 0.363994 0.369528 0.947805 0.056 Uiso calc U . R 1 . .
H H58B 0.352881 0.392313 0.850105 0.056 Uiso calc U . R 1 . .
H H58C 0.437909 0.371324 0.91377 0.056 Uiso calc U . R 1 . .
C C59 0.4867(3) 0.59274(16) 0.5581(3) 0.0215(11) Uani d . . . 1 . .
H H59A 0.455774 0.594963 0.598865 0.026 Uiso calc U . R 1 . .
H H59B 0.453286 0.57589 0.501261 0.026 Uiso calc U . R 1 . .
C C60 0.5107(3) 0.64551(15) 0.5389(3) 0.0222(11) Uani d . . . 1 . .
H H60A 0.542493 0.642574 0.499187 0.027 Uiso calc U . R 1 . .
H H60B 0.544629 0.661636 0.596264 0.027 Uiso calc U . R 1 . .
C C61 0.4397(3) 0.67940(16) 0.4941(3) 0.0218(11) Uani d . . . 1 . .
H H61A 0.412639 0.686624 0.53758 0.026 Uiso calc U . R 1 . .
H H61B 0.401672 0.660742 0.442169 0.026 Uiso calc U . R 1 . .
C C62 0.4616(3) 0.73005(15) 0.4610(3) 0.0221(11) Uani d . . . 1 . .
H H62A 0.501705 0.747753 0.512483 0.027 Uiso calc U . R 1 . .
H H62B 0.486473 0.722697 0.415532 0.027 Uiso calc U . R 1 . .
C C63 0.3920(3) 0.76578(16) 0.4197(3) 0.0280(12) Uani d . . . 1 . .
H H63A 0.370609 0.776429 0.466725 0.034 Uiso calc U . R 1 . .
H H63B 0.349423 0.747171 0.372074 0.034 Uiso calc U . R 1 . .
C C64 0.4153(3) 0.81359(17) 0.3787(3) 0.0369(13) Uani d . . . 1 . .
H H64A 0.457553 0.83208 0.425558 0.055 Uiso calc U . R 1 . .
H H64B 0.368857 0.836086 0.353932 0.055 Uiso calc U . R 1 . .
H H64C 0.434332 0.803308 0.330278 0.055 Uiso calc U . R 1 . .
C C65 0.7652(3) 0.49328(17) 0.7327(3) 0.0253(11) Uani d . . . 1 . .
H H65A 0.770952 0.459331 0.707376 0.03 Uiso calc U . R 1 . .
H H65B 0.768047 0.488334 0.795877 0.03 Uiso calc U . R 1 . .
C C66 0.8301(3) 0.52911(17) 0.7299(3) 0.0338(13) Uani d . . . 1 . .
H H66A 0.882231 0.512621 0.761506 0.041 Uiso calc U . R 1 . .
H H66B 0.825134 0.534276 0.666086 0.041 Uiso calc U . R 1 . .
C C67 0.8288(3) 0.57986(19) 0.7714(3) 0.0402(14) Uani d . . . 1 . .
H H67A 0.834728 0.574819 0.835497 0.048 Uiso calc U . R 1 . .
H H67B 0.776553 0.596244 0.740357 0.048 Uiso calc U . R 1 . .
C C68 0.8953(3) 0.61650(19) 0.7667(3) 0.0421(15) Uani d . . . 1 . .
H H68A 0.889492 0.621576 0.702657 0.051 Uiso calc U . R 1 . .
H H68B 0.888787 0.650414 0.79172 0.051 Uiso calc U . R 1 . .
C C69 0.9785(3) 0.5962(2) 0.8185(4) 0.0469(15) Uani d . . . 1 . .
H H69A 0.981854 0.586428 0.880189 0.056 Uiso calc U . R 1 . .
H H69B 0.987821 0.564881 0.788053 0.056 Uiso calc U . R 1 . .
C C70 1.0424(3) 0.6348(2) 0.8249(4) 0.0634(19) Uani d . . . 1 . .
H H70A 1.036403 0.647085 0.764265 0.095 Uiso calc U . R 1 . .
H H70B 1.094688 0.618593 0.852468 0.095 Uiso calc U . R 1 . .
H H70C 1.037974 0.663915 0.862202 0.095 Uiso calc U . R 1 . .
C C71 0.0453(4) 0.4566(2) 0.9117(4) 0.080(2) Uani d . . . 1 . .
H H71A 0.045254 0.432568 0.959352 0.119 Uiso calc U . R 1 . .
H H71B 0.022517 0.439771 0.852711 0.119 Uiso calc U . R 1 . .
H H71C 0.013478 0.486959 0.913359 0.119 Uiso calc U . R 1 . .
C C72 0.1268(6) 0.4724(3) 0.9260(7) 0.142(4) Uani d . . . 1 . .
H H72A 0.16079 0.444468 0.962121 0.171 Uiso calc U . R 1 . .
H H72B 0.131804 0.470662 0.865715 0.171 Uiso calc U . R 1 . .
C C73 0.1635(4) 0.5164(3) 0.9632(5) 0.099(3) Uani d . . . 1 . .
H H73A 0.158095 0.517766 1.023371 0.119 Uiso calc U . R 1 . .
H H73B 0.128681 0.544025 0.927229 0.119 Uiso calc U . R 1 . .
C C74 0.2419(5) 0.5339(2) 0.9785(5) 0.079(2) Uani d . . . 1 . .
H H74A 0.276376 0.507174 1.017699 0.094 Uiso calc U . R 1 . .
H H74B 0.248205 0.53009 0.919099 0.094 Uiso calc U . R 1 . .
C C75 0.2793(5) 0.5792(3) 1.0119(8) 0.162(5) Uani d . . . 1 . .
H H75A 0.274798 0.582364 1.072307 0.194 Uiso calc U . R 1 . .
H H75B 0.243866 0.606 0.974166 0.194 Uiso calc U . R 1 . .
C C76 0.3580(4) 0.5972(2) 1.0248(4) 0.069(2) Uani d . . . 1 . .
H H76A 0.379627 0.577753 0.98568 0.104 Uiso calc U . R 1 . .
H H76B 0.392078 0.592345 1.088066 0.104 Uiso calc U . R 1 . .
H H76C 0.355914 0.633833 1.009462 0.104 Uiso calc U . R 1 . .
O O005 0.55833(17) 0.56373(11) 0.60021(18) 0.0228(8) Uani d . . . 1 . .
O O006 0.69092(18) 0.51618(11) 0.68026(19) 0.0259(8) Uani d . . . 1 . .
O O007 0.05689(18) 0.56688(11) 0.6052(2) 0.0272(8) Uani d . . . 1 . .
O O008 0.18810(18) 0.51967(11) 0.6936(2) 0.0281(8) Uani d . . . 1 . .
S S1 -0.23794(7) 0.37238(4) 0.59305(8) 0.0244(3) Uani d . . . 1 . .
S S2 0.03577(7) 0.26896(5) 0.76441(8) 0.0282(3) Uani d . . . 1 . .
S S3 0.26969(7) 0.37081(4) 0.61515(7) 0.0207(3) Uani d . . . 1 . .
S S4 0.54872(7) 0.28010(4) 0.81670(8) 0.0270(3) Uani d . . . 1 . .


_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
B1 C4 . 1.514(6) ?
B1 C11 . 1.525(7) ?
B1 C15 . 1.575(6) ?
B2 C46 . 1.513(7) ?
B2 C39 . 1.518(6) ?
B2 C50 . 1.568(6) ?
C1 C2 . 1.341(6) ?
C1 S1 . 1.698(4) ?
C1 H1 . 0.95 ?
C2 C3 . 1.425(6) ?
C2 H2 . 0.95 ?
C3 C4 . 1.396(6) ?
C3 C5 . 1.480(6) ?
C4 S1 . 1.730(4) ?
C5 C10 . 1.398(6) ?
C5 C6 . 1.418(6) ?
C6 C7 . 1.364(6) ?
C6 H6 . 0.95 ?
C7 O007 . 1.359(5) ?
C7 C8 . 1.393(6) ?
C8 O008 . 1.373(5) ?
C8 C9 . 1.374(6) ?
C9 C10 . 1.417(6) ?
C9 H9 . 0.95 ?
C10 C12 . 1.471(6) ?
C11 C12 . 1.390(6) ?
C11 S2 . 1.726(4) ?
C12 C13 . 1.426(6) ?
C13 C14 . 1.347(6) ?
C13 H13 . 0.95 ?
C14 S2 . 1.694(5) ?
C14 H14 . 0.95 ?
C15 C20 . 1.406(6) ?
C15 C16 . 1.399(6) ?
C16 C17 . 1.384(6) ?
C16 C21 . 1.508(6) ?
C17 C18 . 1.391(6) ?
C17 H17 . 0.95 ?
C18 C19 . 1.382(6) ?
C18 C22 . 1.499(6) ?
C19 C20 . 1.380(6) ?
C19 H19 . 0.95 ?
C20 C23 . 1.500(6) ?
C21 H21A . 0.98 ?
C21 H21B . 0.98 ?
C21 H21C . 0.98 ?
C22 H22A . 0.98 ?
C22 H22B . 0.98 ?
C22 H22C . 0.98 ?
C23 H23A . 0.98 ?
C23 H23B . 0.98 ?
C23 H23C . 0.98 ?
C24 O007 . 1.433(5) ?
C24 C25 . 1.505(5) ?
C24 H24A . 0.99 ?
C24 H24B . 0.99 ?
C25 C26 . 1.527(6) ?
C25 H25A . 0.99 ?
C25 H25B . 0.99 ?
C26 C27 . 1.500(6) ?
C26 H26A . 0.99 ?
C26 H26B . 0.99 ?
C27 C28 . 1.517(6) ?
C27 H27A . 0.99 ?
C27 H27B . 0.99 ?
C28 C29 . 1.508(6) ?
C28 H28A . 0.99 ?
C28 H28B . 0.99 ?
C29 H29A . 0.98 ?
C29 H29B . 0.98 ?
C29 H29C . 0.98 ?
C30 O008 . 1.429(5) ?
C30 C31 . 1.511(6) ?
C30 H30A . 0.99 ?
C30 H30B . 0.99 ?
C31 C32 . 1.512(6) ?
C31 H31A . 0.99 ?
C31 H31B . 0.99 ?
C32 C33 . 1.523(6) ?
C32 H32A . 0.99 ?
C32 H32B . 0.99 ?
C33 C34 . 1.499(6) ?
C33 H33A . 0.99 ?
C33 H33B . 0.99 ?
C34 C35 . 1.536(6) ?
C34 H34A . 0.99 ?
C34 H34B . 0.99 ?
C35 H35A . 0.98 ?
C35 H35B . 0.98 ?
C35 H35C . 0.98 ?
C36 C37 . 1.344(6) ?
C36 S3 . 1.703(4) ?
C36 H36 . 0.95 ?
C37 C38 . 1.436(6) ?
C37 H37 . 0.95 ?
C38 C39 . 1.393(5) ?
C38 C40 . 1.474(6) ?
C39 S3 . 1.726(4) ?
C40 C45 . 1.402(6) ?
C40 C41 . 1.413(6) ?
C41 C42 . 1.369(6) ?
C41 H41 . 0.95 ?
C42 O005 . 1.359(5) ?
C42 C43 . 1.392(6) ?
C43 C44 . 1.364(5) ?
C43 O006 . 1.372(5) ?
C44 C45 . 1.420(6) ?
C44 H44 . 0.95 ?
C45 C47 . 1.472(6) ?
C46 C47 . 1.403(6) ?
C46 S4 . 1.724(4) ?
C47 C48 . 1.433(6) ?
C48 C49 . 1.348(6) ?
C48 H48 . 0.95 ?
C49 S4 . 1.696(5) ?
C49 H49 . 0.95 ?
C50 C55 . 1.402(6) ?
C50 C51 . 1.408(6) ?
C51 C52 . 1.388(6) ?
C51 C56 . 1.496(6) ?
C52 C53 . 1.385(6) ?
C52 H52 . 0.95 ?
C53 C54 . 1.384(6) ?
C53 C57 . 1.500(6) ?
C54 C55 . 1.379(6) ?
C54 H54 . 0.95 ?
C55 C58 . 1.514(6) ?
C56 H56A . 0.98 ?
C56 H56B . 0.98 ?
C56 H56C . 0.98 ?
C57 H57A . 0.98 ?
C57 H57B . 0.98 ?
C57 H57C . 0.98 ?
C58 H58A . 0.98 ?
C58 H58B . 0.98 ?
C58 H58C . 0.98 ?
C59 O005 . 1.437(5) ?
C59 C60 . 1.501(5) ?
C59 H59A . 0.99 ?
C59 H59B . 0.99 ?
C60 C61 . 1.507(6) ?
C60 H60A . 0.99 ?
C60 H60B . 0.99 ?
C61 C62 . 1.519(5) ?
C61 H61A . 0.99 ?
C61 H61B . 0.99 ?
C62 C63 . 1.509(6) ?
C62 H62A . 0.99 ?
C62 H62B . 0.99 ?
C63 C64 . 1.527(6) ?
C63 H63A . 0.99 ?
C63 H63B . 0.99 ?
C64 H64A . 0.98 ?
C64 H64B . 0.98 ?
C64 H64C . 0.98 ?
C65 O006 . 1.429(5) ?
C65 C66 . 1.506(6) ?
C65 H65A . 0.99 ?
C65 H65B . 0.99 ?
C66 C67 . 1.478(6) ?
C66 H66A . 0.99 ?
C66 H66B . 0.99 ?
C67 C68 . 1.550(6) ?
C67 H67A . 0.99 ?
C67 H67B . 0.99 ?
C68 C69 . 1.523(7) ?
C68 H68A . 0.99 ?
C68 H68B . 0.99 ?
C69 C70 . 1.501(7) ?
C69 H69A . 0.99 ?
C69 H69B . 0.99 ?
C70 H70A . 0.98 ?
C70 H70B . 0.98 ?
C70 H70C . 0.98 ?
C71 C72 . 1.460(9) ?
C71 H71A . 0.98 ?
C71 H71B . 0.98 ?
C71 H71C . 0.98 ?
C72 C73 . 1.346(8) ?
C72 H72A . 0.99 ?
C72 H72B . 0.99 ?
C73 C74 . 1.418(9) ?
C73 H73A . 0.99 ?
C73 H73B . 0.99 ?
C74 C75 . 1.367(8) ?
C74 H74A . 0.99 ?
C74 H74B . 0.99 ?
C75 C76 . 1.433(10) ?
C75 H75A . 0.99 ?
C75 H75B . 0.99 ?
C76 H76A . 0.98 ?
C76 H76B . 0.98 ?
C76 H76C . 0.98 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C4 B1 C11 . . 118.3(4) ?
C4 B1 C15 . . 123.5(4) ?
C11 B1 C15 . . 117.8(4) ?
C46 B2 C39 . . 119.3(4) ?
C46 B2 C50 . . 118.8(4) ?
C39 B2 C50 . . 121.7(4) ?
C2 C1 S1 . . 112.0(4) ?
C2 C1 H1 . . 124.0 ?
S1 C1 H1 . . 124.0 ?
C1 C2 C3 . . 114.4(4) ?
C1 C2 H2 . . 122.8 ?
C3 C2 H2 . . 122.8 ?
C4 C3 C2 . . 110.5(4) ?
C4 C3 C5 . . 126.6(4) ?
C2 C3 C5 . . 122.7(4) ?
C3 C4 B1 . . 132.5(4) ?
C3 C4 S1 . . 110.8(3) ?
B1 C4 S1 . . 116.0(3) ?
C10 C5 C6 . . 118.1(4) ?
C10 C5 C3 . . 127.9(4) ?
C6 C5 C3 . . 114.0(4) ?
C7 C6 C5 . . 123.7(4) ?
C7 C6 H6 . . 118.2 ?
C5 C6 H6 . . 118.2 ?
O007 C7 C6 . . 125.6(4) ?
O007 C7 C8 . . 115.8(4) ?
C6 C7 C8 . . 118.6(4) ?
O008 C8 C9 . . 124.9(4) ?
O008 C8 C7 . . 116.0(4) ?
C9 C8 C7 . . 119.0(4) ?
C8 C9 C10 . . 123.6(4) ?
C8 C9 H9 . . 118.2 ?
C10 C9 H9 . . 118.2 ?
C5 C10 C9 . . 117.1(4) ?
C5 C10 C12 . . 127.9(4) ?
C9 C10 C12 . . 114.9(4) ?
C12 C11 B1 . . 133.4(4) ?
C12 C11 S2 . . 110.4(3) ?
B1 C11 S2 . . 116.0(3) ?
C11 C12 C13 . . 111.5(4) ?
C11 C12 C10 . . 126.8(4) ?
C13 C12 C10 . . 121.6(4) ?
C14 C13 C12 . . 113.3(4) ?
C14 C13 H13 . . 123.3 ?
C12 C13 H13 . . 123.3 ?
C13 C14 S2 . . 112.2(4) ?
C13 C14 H14 . . 123.9 ?
S2 C14 H14 . . 123.9 ?
C20 C15 C16 . . 118.1(4) ?
C20 C15 B1 . . 119.5(4) ?
C16 C15 B1 . . 122.0(4) ?
C17 C16 C15 . . 120.4(4) ?
C17 C16 C21 . . 119.2(4) ?
C15 C16 C21 . . 120.4(4) ?
C16 C17 C18 . . 121.8(4) ?
C16 C17 H17 . . 119.1 ?
C18 C17 H17 . . 119.1 ?
C19 C18 C17 . . 117.3(4) ?
C19 C18 C22 . . 121.8(4) ?
C17 C18 C22 . . 120.9(4) ?
C18 C19 C20 . . 122.5(4) ?
C18 C19 H19 . . 118.7 ?
C20 C19 H19 . . 118.7 ?
C19 C20 C15 . . 119.9(4) ?
C19 C20 C23 . . 120.1(4) ?
C15 C20 C23 . . 120.0(4) ?
C16 C21 H21A . . 109.5 ?
C16 C21 H21B . . 109.5 ?
H21A C21 H21B . . 109.5 ?
C16 C21 H21C . . 109.5 ?
H21A C21 H21C . . 109.5 ?
H21B C21 H21C . . 109.5 ?
C18 C22 H22A . . 109.5 ?
C18 C22 H22B . . 109.5 ?
H22A C22 H22B . . 109.5 ?
C18 C22 H22C . . 109.5 ?
H22A C22 H22C . . 109.5 ?
H22B C22 H22C . . 109.5 ?
C20 C23 H23A . . 109.5 ?
C20 C23 H23B . . 109.5 ?
H23A C23 H23B . . 109.5 ?
C20 C23 H23C . . 109.5 ?
H23A C23 H23C . . 109.5 ?
H23B C23 H23C . . 109.5 ?
O007 C24 C25 . . 108.9(3) ?
O007 C24 H24A . . 109.9 ?
C25 C24 H24A . . 109.9 ?
O007 C24 H24B . . 109.9 ?
C25 C24 H24B . . 109.9 ?
H24A C24 H24B . . 108.3 ?
C24 C25 C26 . . 109.5(4) ?
C24 C25 H25A . . 109.8 ?
C26 C25 H25A . . 109.8 ?
C24 C25 H25B . . 109.8 ?
C26 C25 H25B . . 109.8 ?
H25A C25 H25B . . 108.2 ?
C27 C26 C25 . . 115.2(4) ?
C27 C26 H26A . . 108.5 ?
C25 C26 H26A . . 108.5 ?
C27 C26 H26B . . 108.5 ?
C25 C26 H26B . . 108.5 ?
H26A C26 H26B . . 107.5 ?
C26 C27 C28 . . 112.5(4) ?
C26 C27 H27A . . 109.1 ?
C28 C27 H27A . . 109.1 ?
C26 C27 H27B . . 109.1 ?
C28 C27 H27B . . 109.1 ?
H27A C27 H27B . . 107.8 ?
C29 C28 C27 . . 113.7(4) ?
C29 C28 H28A . . 108.8 ?
C27 C28 H28A . . 108.8 ?
C29 C28 H28B . . 108.8 ?
C27 C28 H28B . . 108.8 ?
H28A C28 H28B . . 107.7 ?
C28 C29 H29A . . 109.5 ?
C28 C29 H29B . . 109.5 ?
H29A C29 H29B . . 109.5 ?
C28 C29 H29C . . 109.5 ?
H29A C29 H29C . . 109.5 ?
H29B C29 H29C . . 109.5 ?
O008 C30 C31 . . 106.9(3) ?
O008 C30 H30A . . 110.3 ?
C31 C30 H30A . . 110.3 ?
O008 C30 H30B . . 110.3 ?
C31 C30 H30B . . 110.3 ?
H30A C30 H30B . . 108.6 ?
C30 C31 C32 . . 113.0(4) ?
C30 C31 H31A . . 109.0 ?
C32 C31 H31A . . 109.0 ?
C30 C31 H31B . . 109.0 ?
C32 C31 H31B . . 109.0 ?
H31A C31 H31B . . 107.8 ?
C31 C32 C33 . . 112.5(4) ?
C31 C32 H32A . . 109.1 ?
C33 C32 H32A . . 109.1 ?
C31 C32 H32B . . 109.1 ?
C33 C32 H32B . . 109.1 ?
H32A C32 H32B . . 107.8 ?
C34 C33 C32 . . 115.0(4) ?
C34 C33 H33A . . 108.5 ?
C32 C33 H33A . . 108.5 ?
C34 C33 H33B . . 108.5 ?
C32 C33 H33B . . 108.5 ?
H33A C33 H33B . . 107.5 ?
C33 C34 C35 . . 112.6(4) ?
C33 C34 H34A . . 109.1 ?
C35 C34 H34A . . 109.1 ?
C33 C34 H34B . . 109.1 ?
C35 C34 H34B . . 109.1 ?
H34A C34 H34B . . 107.8 ?
C34 C35 H35A . . 109.5 ?
C34 C35 H35B . . 109.5 ?
H35A C35 H35B . . 109.5 ?
C34 C35 H35C . . 109.5 ?
H35A C35 H35C . . 109.5 ?
H35B C35 H35C . . 109.5 ?
C37 C36 S3 . . 112.1(3) ?
C37 C36 H36 . . 124.0 ?
S3 C36 H36 . . 124.0 ?
C36 C37 C38 . . 113.7(4) ?
C36 C37 H37 . . 123.1 ?
C38 C37 H37 . . 123.1 ?
C39 C38 C37 . . 111.0(4) ?
C39 C38 C40 . . 127.1(4) ?
C37 C38 C40 . . 121.9(4) ?
C38 C39 B2 . . 132.4(4) ?
C38 C39 S3 . . 110.8(3) ?
B2 C39 S3 . . 116.4(3) ?
C45 C40 C41 . . 117.9(4) ?
C45 C40 C38 . . 127.8(4) ?
C41 C40 C38 . . 114.4(4) ?
C42 C41 C40 . . 122.9(4) ?
C42 C41 H41 . . 118.5 ?
C40 C41 H41 . . 118.5 ?
O005 C42 C41 . . 125.4(4) ?
O005 C42 C43 . . 115.6(4) ?
C41 C42 C43 . . 118.9(4) ?
C44 C43 O006 . . 124.1(4) ?
C44 C43 C42 . . 119.7(4) ?
O006 C43 C42 . . 116.2(4) ?
C43 C44 C45 . . 122.4(4) ?
C43 C44 H44 . . 118.8 ?
C45 C44 H44 . . 118.8 ?
C40 C45 C44 . . 118.0(4) ?
C40 C45 C47 . . 127.7(4) ?
C44 C45 C47 . . 114.2(4) ?
C47 C46 B2 . . 132.4(4) ?
C47 C46 S4 . . 110.6(3) ?
B2 C46 S4 . . 116.4(3) ?
C46 C47 C48 . . 110.8(4) ?
C46 C47 C45 . . 126.7(4) ?
C48 C47 C45 . . 122.1(4) ?
C49 C48 C47 . . 113.7(4) ?
C49 C48 H48 . . 123.1 ?
C47 C48 H48 . . 123.1 ?
C48 C49 S4 . . 112.1(3) ?
C48 C49 H49 . . 123.9 ?
S4 C49 H49 . . 123.9 ?
C55 C50 C51 . . 118.3(4) ?
C55 C50 B2 . . 120.5(4) ?
C51 C50 B2 . . 121.0(4) ?
C52 C51 C50 . . 119.6(4) ?
C52 C51 C56 . . 119.3(4) ?
C50 C51 C56 . . 121.0(4) ?
C53 C52 C51 . . 122.0(4) ?
C53 C52 H52 . . 119.0 ?
C51 C52 H52 . . 119.0 ?
C54 C53 C52 . . 117.7(4) ?
C54 C53 C57 . . 121.2(4) ?
C52 C53 C57 . . 121.0(4) ?
C55 C54 C53 . . 122.0(4) ?
C55 C54 H54 . . 119.0 ?
C53 C54 H54 . . 119.0 ?
C54 C55 C50 . . 120.3(4) ?
C54 C55 C58 . . 120.2(4) ?
C50 C55 C58 . . 119.4(4) ?
C51 C56 H56A . . 109.5 ?
C51 C56 H56B . . 109.5 ?
H56A C56 H56B . . 109.5 ?
C51 C56 H56C . . 109.5 ?
H56A C56 H56C . . 109.5 ?
H56B C56 H56C . . 109.5 ?
C53 C57 H57A . . 109.5 ?
C53 C57 H57B . . 109.5 ?
H57A C57 H57B . . 109.5 ?
C53 C57 H57C . . 109.5 ?
H57A C57 H57C . . 109.5 ?
H57B C57 H57C . . 109.5 ?
C55 C58 H58A . . 109.5 ?
C55 C58 H58B . . 109.5 ?
H58A C58 H58B . . 109.5 ?
C55 C58 H58C . . 109.5 ?
H58A C58 H58C . . 109.5 ?
H58B C58 H58C . . 109.5 ?
O005 C59 C60 . . 107.4(3) ?
O005 C59 H59A . . 110.2 ?
C60 C59 H59A . . 110.2 ?
O005 C59 H59B . . 110.2 ?
C60 C59 H59B . . 110.2 ?
H59A C59 H59B . . 108.5 ?
C59 C60 C61 . . 111.9(4) ?
C59 C60 H60A . . 109.2 ?
C61 C60 H60A . . 109.2 ?
C59 C60 H60B . . 109.2 ?
C61 C60 H60B . . 109.2 ?
H60A C60 H60B . . 107.9 ?
C60 C61 C62 . . 112.9(4) ?
C60 C61 H61A . . 109.0 ?
C62 C61 H61A . . 109.0 ?
C60 C61 H61B . . 109.0 ?
C62 C61 H61B . . 109.0 ?
H61A C61 H61B . . 107.8 ?
C63 C62 C61 . . 114.0(4) ?
C63 C62 H62A . . 108.8 ?
C61 C62 H62A . . 108.8 ?
C63 C62 H62B . . 108.8 ?
C61 C62 H62B . . 108.8 ?
H62A C62 H62B . . 107.7 ?
C62 C63 C64 . . 112.1(4) ?
C62 C63 H63A . . 109.2 ?
C64 C63 H63A . . 109.2 ?
C62 C63 H63B . . 109.2 ?
C64 C63 H63B . . 109.2 ?
H63A C63 H63B . . 107.9 ?
C63 C64 H64A . . 109.5 ?
C63 C64 H64B . . 109.5 ?
H64A C64 H64B . . 109.5 ?
C63 C64 H64C . . 109.5 ?
H64A C64 H64C . . 109.5 ?
H64B C64 H64C . . 109.5 ?
O006 C65 C66 . . 107.4(4) ?
O006 C65 H65A . . 110.2 ?
C66 C65 H65A . . 110.2 ?
O006 C65 H65B . . 110.2 ?
C66 C65 H65B . . 110.2 ?
H65A C65 H65B . . 108.5 ?
C67 C66 C65 . . 113.9(4) ?
C67 C66 H66A . . 108.8 ?
C65 C66 H66A . . 108.8 ?
C67 C66 H66B . . 108.8 ?
C65 C66 H66B . . 108.8 ?
H66A C66 H66B . . 107.7 ?
C66 C67 C68 . . 113.2(4) ?
C66 C67 H67A . . 108.9 ?
C68 C67 H67A . . 108.9 ?
C66 C67 H67B . . 108.9 ?
C68 C67 H67B . . 108.9 ?
H67A C67 H67B . . 107.8 ?
C69 C68 C67 . . 112.9(4) ?
C69 C68 H68A . . 109.0 ?
C67 C68 H68A . . 109.0 ?
C69 C68 H68B . . 109.0 ?
C67 C68 H68B . . 109.0 ?
H68A C68 H68B . . 107.8 ?
C70 C69 C68 . . 112.8(4) ?
C70 C69 H69A . . 109.0 ?
C68 C69 H69A . . 109.0 ?
C70 C69 H69B . . 109.0 ?
C68 C69 H69B . . 109.0 ?
H69A C69 H69B . . 107.8 ?
C69 C70 H70A . . 109.5 ?
C69 C70 H70B . . 109.5 ?
H70A C70 H70B . . 109.5 ?
C69 C70 H70C . . 109.5 ?
H70A C70 H70C . . 109.5 ?
H70B C70 H70C . . 109.5 ?
C72 C71 H71A . . 109.5 ?
C72 C71 H71B . . 109.5 ?
H71A C71 H71B . . 109.5 ?
C72 C71 H71C . . 109.5 ?
H71A C71 H71C . . 109.5 ?
H71B C71 H71C . . 109.5 ?
C73 C72 C71 . . 128.0(8) ?
C73 C72 H72A . . 105.3 ?
C71 C72 H72A . . 105.3 ?
C73 C72 H72B . . 105.3 ?
C71 C72 H72B . . 105.3 ?
H72A C72 H72B . . 106.0 ?
C72 C73 C74 . . 130.5(8) ?
C72 C73 H73A . . 104.6 ?
C74 C73 H73A . . 104.6 ?
C72 C73 H73B . . 104.6 ?
C74 C73 H73B . . 104.6 ?
H73A C73 H73B . . 105.7 ?
C75 C74 C73 . . 131.8(8) ?
C75 C74 H74A . . 104.3 ?
C73 C74 H74A . . 104.3 ?
C75 C74 H74B . . 104.3 ?
C73 C74 H74B . . 104.3 ?
H74A C74 H74B . . 105.6 ?
C74 C75 C76 . . 131.5(8) ?
C74 C75 H75A . . 104.4 ?
C76 C75 H75A . . 104.4 ?
C74 C75 H75B . . 104.4 ?
C76 C75 H75B . . 104.4 ?
H75A C75 H75B . . 105.6 ?
C75 C76 H76A . . 109.5 ?
C75 C76 H76B . . 109.5 ?
H76A C76 H76B . . 109.5 ?
C75 C76 H76C . . 109.5 ?
H76A C76 H76C . . 109.5 ?
H76B C76 H76C . . 109.5 ?
C42 O005 C59 . . 118.1(3) ?
C43 O006 C65 . . 117.8(3) ?
C7 O007 C24 . . 116.5(3) ?
C8 O008 C30 . . 118.4(3) ?
C1 S1 C4 . . 92.2(2) ?
C14 S2 C11 . . 92.5(2) ?
C36 S3 C39 . . 92.4(2) ?
C49 S4 C46 . . 92.7(2) ?

