# Supplementary Information (SI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_compd_cis-1a
_database_code_depnum_ccdc_archive 'CCDC 2387655'
loop_
_audit_author_name
_audit_author_address
'Hiroki Narita'
;Nagoya University
Japan
;
_audit_update_record             
;
2024-09-29 deposited with the CCDC.	2025-04-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C40 H34 B2 S2), C H2 Cl2'
_chemical_formula_sum            'C81 H70 B4 Cl2 S4'
_chemical_formula_weight         1285.75

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

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                   16.0140(3)
_cell_length_b                   14.2052(2)
_cell_length_c                   15.6151(3)
_cell_angle_alpha                90
_cell_angle_beta                 106.374(2)
_cell_angle_gamma                90
_cell_volume                     3408.09(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    23698
_cell_measurement_theta_min      2.6010
_cell_measurement_theta_max      30.1340

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.253
_exptl_crystal_F_000             1348
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.263
_shelx_estimated_absorpt_T_min   0.949
_shelx_estimated_absorpt_T_max   0.949
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.92863
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  
;
Rigaku Single Crystal X-ray diffractometer equipped with 
FR-X generator, Varimax optics, and PILATUS 200K photon 
counting detector
;
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            36613
_diffrn_reflns_av_unetI/netI     0.0203
_diffrn_reflns_av_R_equivalents  0.0226
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.651
_diffrn_reflns_theta_max         30.028
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.928
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.928
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.928
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             9243
_reflns_number_gt                8228
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0566P)²+1.4325P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9243
_refine_ls_number_parameters     426
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0441
_refine_ls_R_factor_gt           0.0392
_refine_ls_wR_factor_ref         0.1091
_refine_ls_wR_factor_gt          0.1064
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.21913(8) 0.52968(9) 0.36119(8) 0.0196(2) Uani 1 1 d . . . . .
B2 B 0.25020(8) 0.72775(9) 0.30273(8) 0.0192(2) Uani 1 1 d . . . . .
S1 S 0.26827(2) 0.44690(2) 0.26983(2) 0.02254(7) Uani 1 1 d . . . . .
S2 S 0.30270(2) 0.69315(2) 0.19344(2) 0.02172(7) Uani 1 1 d . . . . .
C1 C 0.14129(7) 0.58890(8) 0.29800(7) 0.0201(2) Uani 1 1 d . . . . .
C2 C 0.15585(7) 0.68058(8) 0.26971(7) 0.0197(2) Uani 1 1 d . . . . .
C3 C 0.08569(8) 0.72925(9) 0.21190(8) 0.0245(2) Uani 1 1 d . . . . .
H3 H 0.095005 0.790841 0.192738 0.029 Uiso 1 1 calc R U . . .
C4 C 0.00308(8) 0.68957(10) 0.18208(8) 0.0289(3) Uani 1 1 d . . . . .
H4 H -0.043005 0.723308 0.142236 0.035 Uiso 1 1 calc R U . . .
C5 C -0.01141(8) 0.60019(10) 0.21111(8) 0.0292(3) Uani 1 1 d . . . . .
H5 H -0.067735 0.572801 0.191936 0.035 Uiso 1 1 calc R U . . .
C6 C 0.05702(8) 0.55100(9) 0.26841(8) 0.0251(2) Uani 1 1 d . . . . .
H6 H 0.046426 0.490029 0.288070 0.030 Uiso 1 1 calc R U . . .
C7 C 0.31719(7) 0.68111(8) 0.38762(7) 0.0187(2) Uani 1 1 d . . . . .
C8 C 0.30434(7) 0.58787(8) 0.41333(7) 0.0183(2) Uani 1 1 d . . . . .
C9 C 0.36752(7) 0.54808(8) 0.48606(8) 0.0216(2) Uani 1 1 d . . . . .
H9 H 0.359659 0.485485 0.503760 0.026 Uiso 1 1 calc R U . . .
C10 C 0.44109(8) 0.59788(9) 0.53266(8) 0.0245(2) Uani 1 1 d . . . . .
H10 H 0.483278 0.568986 0.580732 0.029 Uiso 1 1 calc R U . . .
C11 C 0.45256(8) 0.69010(9) 0.50856(8) 0.0254(2) Uani 1 1 d . . . . .
H11 H 0.501899 0.725203 0.540837 0.031 Uiso 1 1 calc R U . . .
C12 C 0.39115(7) 0.73049(8) 0.43678(8) 0.0228(2) Uani 1 1 d . . . . .
H12 H 0.399469 0.793481 0.420466 0.027 Uiso 1 1 calc R U . . .
C13 C 0.19878(7) 0.44162(8) 0.41685(7) 0.0211(2) Uani 1 1 d . . . . .
C14 C 0.23957(8) 0.35534(8) 0.41133(8) 0.0235(2) Uani 1 1 d . . . . .
C15 C 0.23354(9) 0.27855(9) 0.46463(9) 0.0287(3) Uani 1 1 d . . . . .
H15 H 0.262212 0.221074 0.459834 0.034 Uiso 1 1 calc R U . . .
C16 C 0.18471(9) 0.28764(10) 0.52505(9) 0.0314(3) Uani 1 1 d . . . . .
H16 H 0.179882 0.236037 0.562059 0.038 Uiso 1 1 calc R U . . .
C17 C 0.14308(8) 0.37176(10) 0.53138(8) 0.0287(3) Uani 1 1 d . . . . .
H17 H 0.109343 0.376712 0.572403 0.034 Uiso 1 1 calc R U . . .
C18 C 0.14960(8) 0.44945(9) 0.47882(8) 0.0238(2) Uani 1 1 d . . . . .
C19 C 0.29534(8) 0.34984(9) 0.34757(8) 0.0269(2) Uani 1 1 d . . . . .
H19 H 0.284802 0.289412 0.314695 0.032 Uiso 1 1 calc R U . . .
H19A H 0.357673 0.352911 0.381399 0.032 Uiso 1 1 calc R U . . .
C20 C 0.10634(8) 0.54084(9) 0.49074(9) 0.0282(3) Uani 1 1 d . . . . .
H20 H 0.049855 0.545578 0.445578 0.042 Uiso 1 1 calc R U . . .
H20A H 0.143336 0.593666 0.483975 0.042 Uiso 1 1 calc R U . . .
H20B H 0.097718 0.542696 0.550402 0.042 Uiso 1 1 calc R U . . .
C21 C 0.17445(8) 0.40655(8) 0.18733(8) 0.0226(2) Uani 1 1 d . . . . .
C22 C 0.15735(9) 0.45195(8) 0.10503(8) 0.0264(2) Uani 1 1 d . . . . .
H22 H 0.196026 0.498737 0.095201 0.032 Uiso 1 1 calc R U . . .
C23 C 0.08329(9) 0.42813(9) 0.03765(9) 0.0300(3) Uani 1 1 d . . . . .
H23 H 0.071564 0.458308 -0.018787 0.036 Uiso 1 1 calc R U . . .
C24 C 0.02632(9) 0.36059(10) 0.05213(9) 0.0306(3) Uani 1 1 d . . . . .
H24 H -0.024518 0.345048 0.005816 0.037 Uiso 1 1 calc R U . . .
C25 C 0.04338(9) 0.31554(10) 0.13427(9) 0.0306(3) Uani 1 1 d . . . . .
H25 H 0.004184 0.269292 0.143996 0.037 Uiso 1 1 calc R U . . .
C26 C 0.11785(9) 0.33807(9) 0.20236(8) 0.0278(2) Uani 1 1 d . . . . .
H26 H 0.129941 0.307092 0.258448 0.033 Uiso 1 1 calc R U . . .
C27 C 0.25220(7) 0.83988(8) 0.29086(8) 0.0211(2) Uani 1 1 d . . . . .
C28 C 0.26389(8) 0.87646(9) 0.21149(8) 0.0238(2) Uani 1 1 d . . . . .
C29 C 0.26396(9) 0.97287(9) 0.19524(10) 0.0315(3) Uani 1 1 d . . . . .
H29 H 0.272464 0.995823 0.141173 0.038 Uiso 1 1 calc R U . . .
C30 C 0.25143(10) 1.03485(10) 0.25906(11) 0.0370(3) Uani 1 1 d . . . . .
H30 H 0.252089 1.100816 0.249240 0.044 Uiso 1 1 calc R U . . .
C31 C 0.23795(9) 1.00058(10) 0.33720(10) 0.0336(3) Uani 1 1 d . . . . .
H31 H 0.229200 1.043639 0.380425 0.040 Uiso 1 1 calc R U . . .
C32 C 0.23696(8) 0.90379(9) 0.35370(8) 0.0260(2) Uani 1 1 d . . . . .
C33 C 0.27133(8) 0.80603(9) 0.14111(8) 0.0262(2) Uani 1 1 d . . . . .
H33 H 0.315419 0.827662 0.112021 0.031 Uiso 1 1 calc R U . . .
H33A H 0.214773 0.800437 0.094808 0.031 Uiso 1 1 calc R U . . .
C34 C 0.21792(10) 0.86973(11) 0.43777(9) 0.0350(3) Uani 1 1 d . . . . .
H34 H 0.272445 0.864907 0.485804 0.052 Uiso 1 1 calc R U . . .
H34A H 0.190004 0.807767 0.427022 0.052 Uiso 1 1 calc R U . . .
H34B H 0.178944 0.914384 0.455096 0.052 Uiso 1 1 calc R U . . .
C35 C 0.41728(8) 0.70171(10) 0.23666(8) 0.0274(3) Uani 1 1 d . . . . .
C36 C 0.46047(11) 0.61706(13) 0.26170(14) 0.0508(4) Uani 1 1 d . . . . .
H36 H 0.429057 0.559462 0.252135 0.061 Uiso 1 1 calc R U . . .
C37 C 0.54948(12) 0.61692(19) 0.30066(17) 0.0705(7) Uani 1 1 d . . . . .
H37 H 0.578920 0.559089 0.318916 0.085 Uiso 1 1 calc R U . . .
C38 C 0.59559(11) 0.69957(18) 0.31314(13) 0.0615(6) Uani 1 1 d . . . . .
H38 H 0.656909 0.698857 0.338677 0.074 Uiso 1 1 calc R U . . .
C39 C 0.55266(10) 0.78362(16) 0.28851(12) 0.0507(4) Uani 1 1 d . . . . .
H39 H 0.584702 0.840816 0.297532 0.061 Uiso 1 1 calc R U . . .
C40 C 0.46269(9) 0.78581(12) 0.25046(10) 0.0376(3) Uani 1 1 d . . . . .
H40 H 0.433165 0.843974 0.234328 0.045 Uiso 1 1 calc R U . . .
C41 C 0.5284(4) 0.5256(5) 0.0694(4) 0.0962(18) Uani 0.5 1 d . . P A -1
H41 H 0.567209 0.473119 0.097402 0.115 Uiso 0.5 1 calc R U P A -1
H41A H 0.535128 0.575588 0.115054 0.115 Uiso 0.5 1 calc R U P A -1
Cl1 Cl 0.42838(18) 0.4875(2) 0.0450(2) 0.1498(11) Uani 0.5 1 d . . P A -1
Cl2 Cl 0.56571(14) 0.57021(17) -0.01722(15) 0.1057(7) Uani 0.5 1 d . . P A -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_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
B1 C1 1.5942(17) . ?
B1 C8 1.6069(16) . ?
B1 C13 1.6081(17) . ?
B1 S1 2.1610(13) . ?
B2 C7 1.5954(16) . ?
B2 C2 1.5995(16) . ?
B2 C27 1.6050(17) . ?
B2 S2 2.1610(12) . ?
S1 C21 1.7760(12) . ?
S1 C19 1.8071(13) . ?
S2 C35 1.7717(13) . ?
S2 C33 1.8054(12) . ?
C1 C6 1.4046(16) . ?
C1 C2 1.4155(16) . ?
C2 C3 1.4083(15) . ?
C3 C4 1.3920(17) . ?
C4 C5 1.389(2) . ?
C5 C6 1.3917(18) . ?
C7 C12 1.4041(15) . ?
C7 C8 1.4157(15) . ?
C8 C9 1.4089(15) . ?
C9 C10 1.3908(17) . ?
C10 C11 1.3894(18) . ?
C11 C12 1.3896(16) . ?
C13 C14 1.4028(17) . ?
C13 C18 1.4137(16) . ?
C14 C15 1.3919(17) . ?
C14 C19 1.5153(17) . ?
C15 C16 1.391(2) . ?
C16 C17 1.385(2) . ?
C17 C18 1.3967(17) . ?
C18 C20 1.5075(18) . ?
C21 C26 1.3939(17) . ?
C21 C22 1.3942(17) . ?
C22 C23 1.3873(19) . ?
C23 C24 1.386(2) . ?
C24 C25 1.390(2) . ?
C25 C26 1.3929(18) . ?
C27 C28 1.4042(16) . ?
C27 C32 1.4077(16) . ?
C28 C29 1.3929(17) . ?
C28 C33 1.5156(18) . ?
C29 C30 1.386(2) . ?
C30 C31 1.386(2) . ?
C31 C32 1.3999(19) . ?
C32 C34 1.5087(19) . ?
C35 C40 1.383(2) . ?
C35 C36 1.387(2) . ?
C36 C37 1.383(2) . ?
C37 C38 1.371(3) . ?
C38 C39 1.377(3) . ?
C39 C40 1.395(2) . ?
C41 Cl1 1.631(7) . ?
C41 Cl2 1.745(6) . ?

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
C1 B1 C8 116.51(10) . . ?
C1 B1 C13 120.18(10) . . ?
C8 B1 C13 113.50(9) . . ?
C1 B1 S1 104.20(7) . . ?
C8 B1 S1 101.49(7) . . ?
C13 B1 S1 95.77(7) . . ?
C7 B2 C2 116.53(9) . . ?
C7 B2 C27 118.52(10) . . ?
C2 B2 C27 115.23(9) . . ?
C7 B2 S2 103.98(7) . . ?
C2 B2 S2 101.11(7) . . ?
C27 B2 S2 96.29(7) . . ?
C21 S1 C19 103.58(6) . . ?
C21 S1 B1 105.27(5) . . ?
C19 S1 B1 91.99(5) . . ?
C35 S2 C33 103.75(6) . . ?
C35 S2 B2 105.98(5) . . ?
C33 S2 B2 92.00(5) . . ?
C6 C1 C2 118.52(11) . . ?
C6 C1 B1 120.82(10) . . ?
C2 C1 B1 120.65(10) . . ?
C3 C2 C1 118.68(10) . . ?
C3 C2 B2 120.75(10) . . ?
C1 C2 B2 120.57(10) . . ?
C4 C3 C2 121.80(12) . . ?
C5 C4 C3 119.42(11) . . ?
C4 C5 C6 119.67(11) . . ?
C5 C6 C1 121.89(12) . . ?
C12 C7 C8 118.68(10) . . ?
C12 C7 B2 120.85(10) . . ?
C8 C7 B2 120.44(10) . . ?
C9 C8 C7 118.37(10) . . ?
C9 C8 B1 121.09(10) . . ?
C7 C8 B1 120.54(10) . . ?
C10 C9 C8 121.84(11) . . ?
C11 C10 C9 119.67(11) . . ?
C10 C11 C12 119.35(11) . . ?
C11 C12 C7 122.06(11) . . ?
C14 C13 C18 118.01(11) . . ?
C14 C13 B1 118.53(10) . . ?
C18 C13 B1 123.07(10) . . ?
C15 C14 C13 122.41(12) . . ?
C15 C14 C19 120.37(11) . . ?
C13 C14 C19 117.15(10) . . ?
C16 C15 C14 118.68(12) . . ?
C17 C16 C15 120.15(12) . . ?
C16 C17 C18 121.50(12) . . ?
C17 C18 C13 119.23(12) . . ?
C17 C18 C20 119.66(11) . . ?
C13 C18 C20 121.08(11) . . ?
C14 C19 S1 109.14(8) . . ?
C26 C21 C22 120.66(12) . . ?
C26 C21 S1 124.08(9) . . ?
C22 C21 S1 115.18(9) . . ?
C23 C22 C21 119.34(12) . . ?
C24 C23 C22 120.44(12) . . ?
C23 C24 C25 120.14(12) . . ?
C24 C25 C26 120.13(13) . . ?
C25 C26 C21 119.29(12) . . ?
C28 C27 C32 117.97(11) . . ?
C28 C27 B2 118.76(10) . . ?
C32 C27 B2 123.13(10) . . ?
C29 C28 C27 122.13(12) . . ?
C29 C28 C33 120.84(11) . . ?
C27 C28 C33 116.94(10) . . ?
C30 C29 C28 119.07(13) . . ?
C31 C30 C29 119.99(12) . . ?
C30 C31 C32 121.31(13) . . ?
C31 C32 C27 119.47(12) . . ?
C31 C32 C34 119.38(12) . . ?
C27 C32 C34 121.13(12) . . ?
C28 C33 S2 109.08(8) . . ?
C40 C35 C36 120.41(14) . . ?
C40 C35 S2 124.12(11) . . ?
C36 C35 S2 115.37(12) . . ?
C37 C36 C35 119.69(19) . . ?
C38 C37 C36 120.5(2) . . ?
C37 C38 C39 119.74(16) . . ?
C38 C39 C40 120.83(18) . . ?
C35 C40 C39 118.77(16) . . ?
Cl1 C41 Cl2 117.9(4) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C8 B1 C1 C6 -163.05(10) . . . . ?
C13 B1 C1 C6 -19.39(16) . . . . ?
S1 B1 C1 C6 86.11(11) . . . . ?
C8 B1 C1 C2 17.61(15) . . . . ?
C13 B1 C1 C2 161.28(10) . . . . ?
S1 B1 C1 C2 -93.22(10) . . . . ?
C6 C1 C2 C3 -1.10(16) . . . . ?
B1 C1 C2 C3 178.25(10) . . . . ?
C6 C1 C2 B2 178.99(10) . . . . ?
B1 C1 C2 B2 -1.67(15) . . . . ?
C7 B2 C2 C3 163.21(10) . . . . ?
C27 B2 C2 C3 17.60(15) . . . . ?
S2 B2 C2 C3 -84.87(11) . . . . ?
C7 B2 C2 C1 -16.87(15) . . . . ?
C27 B2 C2 C1 -162.48(10) . . . . ?
S2 B2 C2 C1 95.04(10) . . . . ?
C1 C2 C3 C4 -0.09(17) . . . . ?
B2 C2 C3 C4 179.82(11) . . . . ?
C2 C3 C4 C5 1.15(18) . . . . ?
C3 C4 C5 C6 -0.98(18) . . . . ?
C4 C5 C6 C1 -0.24(18) . . . . ?
C2 C1 C6 C5 1.29(17) . . . . ?
B1 C1 C6 C5 -178.06(11) . . . . ?
C2 B2 C7 C12 -162.12(10) . . . . ?
C27 B2 C7 C12 -17.68(15) . . . . ?
S2 B2 C7 C12 87.62(11) . . . . ?
C2 B2 C7 C8 19.66(15) . . . . ?
C27 B2 C7 C8 164.10(10) . . . . ?
S2 B2 C7 C8 -90.60(10) . . . . ?
C12 C7 C8 C9 -1.37(15) . . . . ?
B2 C7 C8 C9 176.89(10) . . . . ?
C12 C7 C8 B1 177.99(10) . . . . ?
B2 C7 C8 B1 -3.75(15) . . . . ?
C1 B1 C8 C9 164.55(10) . . . . ?
C13 B1 C8 C9 18.49(15) . . . . ?
S1 B1 C8 C9 -83.06(10) . . . . ?
C1 B1 C8 C7 -14.80(15) . . . . ?
C13 B1 C8 C7 -160.85(10) . . . . ?
S1 B1 C8 C7 97.60(10) . . . . ?
C7 C8 C9 C10 0.21(16) . . . . ?
B1 C8 C9 C10 -179.15(11) . . . . ?
C8 C9 C10 C11 1.23(18) . . . . ?
C9 C10 C11 C12 -1.45(18) . . . . ?
C10 C11 C12 C7 0.26(19) . . . . ?
C8 C7 C12 C11 1.17(17) . . . . ?
B2 C7 C12 C11 -177.08(11) . . . . ?
C1 B1 C13 C14 129.13(11) . . . . ?
C8 B1 C13 C14 -86.19(13) . . . . ?
S1 B1 C13 C14 19.01(11) . . . . ?
C1 B1 C13 C18 -58.22(15) . . . . ?
C8 B1 C13 C18 86.46(13) . . . . ?
S1 B1 C13 C18 -168.34(9) . . . . ?
C18 C13 C14 C15 -0.37(17) . . . . ?
B1 C13 C14 C15 172.65(11) . . . . ?
C18 C13 C14 C19 -177.26(10) . . . . ?
B1 C13 C14 C19 -4.23(15) . . . . ?
C13 C14 C15 C16 0.50(18) . . . . ?
C19 C14 C15 C16 177.29(11) . . . . ?
C14 C15 C16 C17 0.08(18) . . . . ?
C15 C16 C17 C18 -0.79(19) . . . . ?
C16 C17 C18 C13 0.91(18) . . . . ?
C16 C17 C18 C20 -177.40(11) . . . . ?
C14 C13 C18 C17 -0.33(16) . . . . ?
B1 C13 C18 C17 -173.01(11) . . . . ?
C14 C13 C18 C20 177.96(11) . . . . ?
B1 C13 C18 C20 5.28(17) . . . . ?
C15 C14 C19 S1 165.72(9) . . . . ?
C13 C14 C19 S1 -17.32(13) . . . . ?
C21 S1 C19 C14 -82.59(9) . . . . ?
B1 S1 C19 C14 23.64(9) . . . . ?
C19 S1 C21 C26 24.45(12) . . . . ?
B1 S1 C21 C26 -71.46(11) . . . . ?
C19 S1 C21 C22 -158.73(9) . . . . ?
B1 S1 C21 C22 105.36(9) . . . . ?
C26 C21 C22 C23 -0.22(18) . . . . ?
S1 C21 C22 C23 -177.16(9) . . . . ?
C21 C22 C23 C24 0.66(19) . . . . ?
C22 C23 C24 C25 -0.54(19) . . . . ?
C23 C24 C25 C26 0.0(2) . . . . ?
C24 C25 C26 C21 0.5(2) . . . . ?
C22 C21 C26 C25 -0.33(19) . . . . ?
S1 C21 C26 C25 176.32(10) . . . . ?
C7 B2 C27 C28 124.08(11) . . . . ?
C2 B2 C27 C28 -91.03(12) . . . . ?
S2 B2 C27 C28 14.41(11) . . . . ?
C7 B2 C27 C32 -60.32(15) . . . . ?
C2 B2 C27 C32 84.57(13) . . . . ?
S2 B2 C27 C32 -169.99(10) . . . . ?
C32 C27 C28 C29 2.37(17) . . . . ?
B2 C27 C28 C29 178.20(11) . . . . ?
C32 C27 C28 C33 -174.16(11) . . . . ?
B2 C27 C28 C33 1.67(15) . . . . ?
C27 C28 C29 C30 -0.50(19) . . . . ?
C33 C28 C29 C30 175.90(12) . . . . ?
C28 C29 C30 C31 -0.8(2) . . . . ?
C29 C30 C31 C32 0.2(2) . . . . ?
C30 C31 C32 C27 1.7(2) . . . . ?
C30 C31 C32 C34 -177.19(13) . . . . ?
C28 C27 C32 C31 -2.90(17) . . . . ?
B2 C27 C32 C31 -178.54(11) . . . . ?
C28 C27 C32 C34 175.94(11) . . . . ?
B2 C27 C32 C34 0.31(18) . . . . ?
C29 C28 C33 S2 162.46(10) . . . . ?
C27 C28 C33 S2 -20.96(13) . . . . ?
C35 S2 C33 C28 -82.83(9) . . . . ?
B2 S2 C33 C28 24.15(9) . . . . ?
C33 S2 C35 C40 18.46(13) . . . . ?
B2 S2 C35 C40 -77.71(12) . . . . ?
C33 S2 C35 C36 -165.19(12) . . . . ?
B2 S2 C35 C36 98.64(13) . . . . ?
C40 C35 C36 C37 0.0(3) . . . . ?
S2 C35 C36 C37 -176.53(16) . . . . ?
C35 C36 C37 C38 -1.3(3) . . . . ?
C36 C37 C38 C39 1.5(3) . . . . ?
C37 C38 C39 C40 -0.4(3) . . . . ?
C36 C35 C40 C39 1.1(2) . . . . ?
S2 C35 C40 C39 177.27(11) . . . . ?
C38 C39 C40 C35 -0.9(2) . . . . ?

_refine_diff_density_max         0.440
_refine_diff_density_min         -0.399
_refine_diff_density_rms         0.049

####################################################################### 
# 
# 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_compd_trans-2b
_database_code_depnum_ccdc_archive 'CCDC 2387657'
loop_
_audit_author_name
_audit_author_address
'Hiroki Narita'
;Nagoya University
Japan
;
_audit_update_record             
;
2024-09-29 deposited with the CCDC.	2025-04-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C62 H40 B2 F6 S2, C H2 Cl2'
_chemical_formula_sum            'C63 H42 B2 Cl2 F6 S2'
_chemical_formula_weight         1069.60

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'
Cl Cl 0.1484 0.1585 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.0487(3)
_cell_length_b                   11.4610(4)
_cell_length_c                   13.8943(4)
_cell_angle_alpha                83.718(2)
_cell_angle_beta                 78.136(3)
_cell_angle_gamma                84.362(3)
_cell_volume                     1243.00(7)
_cell_formula_units_Z            1
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    6487
_cell_measurement_theta_min      2.6140
_cell_measurement_theta_max      29.6870

_exptl_crystal_description       yellow
_exptl_crystal_colour            block
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.429
_exptl_crystal_F_000             550
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    0.281
_shelx_estimated_absorpt_T_min   0.972
_shelx_estimated_absorpt_T_max   0.986
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.84405
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   
;
?
;
_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  
;
Rigaku Single Crystal X-ray diffractometer equipped with 
FR-X generator, Varimax optics, and PILATUS 200K photon 
counting detector
;
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            13767
_diffrn_reflns_av_unetI/netI     0.0409
_diffrn_reflns_av_R_equivalents  0.0241
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.594
_diffrn_reflns_theta_max         30.028
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.870
_diffrn_measured_fraction_theta_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.870
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.870
_diffrn_reflns_point_group_measured_fraction_full 0.985
_reflns_number_total             6341
_reflns_number_gt                4946
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0528P)²+0.5606P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6341
_refine_ls_number_parameters     353
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0626
_refine_ls_R_factor_gt           0.0457
_refine_ls_wR_factor_ref         0.1196
_refine_ls_wR_factor_gt          0.1121
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_restrained_S_all      1.068
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
C1 C 0.3908(2) 0.40809(14) 0.47614(11) 0.0160(3) Uani 1 1 d . . . . .
C2 C 0.46657(19) 0.48723(13) 0.39665(11) 0.0155(3) Uani 1 1 d . . . . .
C3 C 0.43879(19) 0.47908(14) 0.30082(11) 0.0166(3) Uani 1 1 d . . . . .
H3 H 0.483312 0.534728 0.248346 0.020 Uiso 1 1 calc R U . . .
C4 C 0.3469(2) 0.39041(14) 0.28247(11) 0.0169(3) Uani 1 1 d . . . . .
C5 C 0.2808(2) 0.30641(14) 0.36049(12) 0.0176(3) Uani 1 1 d . . . . .
C6 C 0.2994(2) 0.31727(14) 0.45623(12) 0.0175(3) Uani 1 1 d . . . . .
H6 H 0.250291 0.263250 0.508737 0.021 Uiso 1 1 calc R U . . .
C7 C 0.2084(2) 0.21494(14) 0.31729(12) 0.0187(3) Uani 1 1 d . . . . .
C8 C 0.2363(2) 0.24769(14) 0.21422(12) 0.0195(3) Uani 1 1 d . . . . .
C9 C 0.3148(2) 0.35517(15) 0.18911(12) 0.0186(3) Uani 1 1 d . . . . .
C10 C 0.3473(2) 0.39996(16) 0.09178(13) 0.0235(4) Uani 1 1 d . . . . .
H10 H 0.396827 0.472954 0.072757 0.028 Uiso 1 1 calc R U . . .
C11 C 0.3049(2) 0.33436(18) 0.02029(13) 0.0284(4) Uani 1 1 d . . . . .
H11 H 0.327568 0.364722 -0.047122 0.034 Uiso 1 1 calc R U . . .
C12 C 0.2325(2) 0.22880(17) 0.04487(13) 0.0275(4) Uani 1 1 d . . . . .
H12 H 0.207916 0.187282 -0.005456 0.033 Uiso 1 1 calc R U . . .
C13 C 0.1940(2) 0.18121(16) 0.14501(13) 0.0234(4) Uani 1 1 d . . . . .
C14 C 0.1191(2) 0.07436(16) 0.18425(14) 0.0267(4) Uani 1 1 d . . . . .
H14 H 0.090746 0.024207 0.140947 0.032 Uiso 1 1 calc R U . . .
C15 C 0.0875(2) 0.04309(15) 0.28435(14) 0.0264(4) Uani 1 1 d . . . . .
H15 H 0.034264 -0.027593 0.308684 0.032 Uiso 1 1 calc R U . . .
C16 C 0.1314(2) 0.11270(15) 0.35297(14) 0.0242(4) Uani 1 1 d . . . . .
H16 H 0.108091 0.089026 0.421782 0.029 Uiso 1 1 calc R U . . .
C17 C 0.3463(2) 0.31974(14) 0.66911(11) 0.0176(3) Uani 1 1 d . . . . .
C18 C 0.1727(2) 0.31065(14) 0.71082(12) 0.0199(3) Uani 1 1 d . . . . .
C19 C 0.1168(2) 0.21720(16) 0.77899(13) 0.0256(4) Uani 1 1 d . . . . .
H19 H -0.001117 0.212829 0.805984 0.031 Uiso 1 1 calc R U . . .
C20 C 0.2352(3) 0.13062(16) 0.80700(13) 0.0286(4) Uani 1 1 d . . . . .
H20 H 0.198506 0.066385 0.853186 0.034 Uiso 1 1 calc R U . . .
C21 C 0.4062(3) 0.13785(15) 0.76778(14) 0.0284(4) Uani 1 1 d . . . . .
H21 H 0.486450 0.078858 0.788257 0.034 Uiso 1 1 calc R U . . .
C22 C 0.4639(2) 0.23036(15) 0.69842(13) 0.0228(4) Uani 1 1 d . . . . .
C23 C 0.0460(2) 0.40467(16) 0.67698(14) 0.0246(4) Uani 1 1 d . . . . .
H23 H -0.046271 0.422982 0.733631 0.030 Uiso 1 1 calc R U . . .
H23A H -0.005621 0.375246 0.626379 0.030 Uiso 1 1 calc R U . . .
C24 C 0.6523(3) 0.23156(18) 0.65450(18) 0.0374(5) Uani 1 1 d . . . . .
H24 H 0.706282 0.277463 0.693370 0.056 Uiso 1 1 calc R U . . .
H24A H 0.667833 0.267317 0.586199 0.056 Uiso 1 1 calc R U . . .
H24B H 0.704800 0.150685 0.655524 0.056 Uiso 1 1 calc R U . . .
C25 C 0.1699(2) 0.60561(15) 0.73050(12) 0.0200(3) Uani 1 1 d . . . . .
C26 C 0.2361(2) 0.71565(15) 0.70907(13) 0.0234(4) Uani 1 1 d . . . . .
H26 H 0.260902 0.749442 0.642658 0.028 Uiso 1 1 calc R U . . .
C27 C 0.2658(2) 0.77552(15) 0.78410(13) 0.0238(4) Uani 1 1 d . . . . .
H27 H 0.312316 0.849925 0.769193 0.029 Uiso 1 1 calc R U . . .
C28 C 0.2275(2) 0.72687(15) 0.88163(12) 0.0217(3) Uani 1 1 d . . . . .
C29 C 0.1609(2) 0.61755(16) 0.90309(13) 0.0244(4) Uani 1 1 d . . . . .
H29 H 0.134633 0.584620 0.969701 0.029 Uiso 1 1 calc R U . . .
C30 C 0.1324(2) 0.55604(16) 0.82811(13) 0.0238(4) Uani 1 1 d . . . . .
H30 H 0.087768 0.480996 0.843036 0.029 Uiso 1 1 calc R U . . .
C31 C 0.2523(2) 0.79525(16) 0.96273(13) 0.0261(4) Uani 1 1 d . . . . .
F1 F 0.38436(14) 0.86226(10) 0.93571(9) 0.0353(3) Uani 1 1 d . . . . .
F2 F 0.11534(14) 0.87011(10) 0.99326(8) 0.0325(3) Uani 1 1 d . . . . .
F3 F 0.27732(16) 0.72592(10) 1.04401(8) 0.0366(3) Uani 1 1 d . . . . .
C32 C -0.5192(7) -0.0280(8) 0.4590(4) 0.089(3) Uani 0.5 1 d . . P A -1
H32 H -0.513047 -0.112453 0.448500 0.107 Uiso 0.5 1 calc R U P A -1
H32A H -0.572741 0.013538 0.405401 0.107 Uiso 0.5 1 calc R U P A -1
Cl1 Cl -0.3449(6) -0.0004(4) 0.4286(3) 0.0652(12) Uani 0.5 1 d . . P A -1
Cl2 Cl -0.6778(7) -0.0167(4) 0.5606(4) 0.0725(11) Uani 0.5 1 d . . P A -1
B1 B 0.4029(2) 0.42551(16) 0.58663(13) 0.0173(3) Uani 1 1 d . . . . .
S1 S 0.15002(5) 0.53635(4) 0.62598(3) 0.02057(11) 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
C1 C6 1.414(2) . ?
C1 C2 1.424(2) . ?
C1 B1 1.593(2) . ?
C2 C3 1.409(2) . ?
C2 B1 1.586(2) 2_666 ?
C3 C4 1.388(2) . ?
C4 C5 1.421(2) . ?
C4 C9 1.479(2) . ?
C5 C6 1.389(2) . ?
C5 C7 1.484(2) . ?
C7 C16 1.375(2) . ?
C7 C8 1.417(2) . ?
C8 C13 1.403(2) . ?
C8 C9 1.417(2) . ?
C9 C10 1.375(2) . ?
C10 C11 1.422(2) . ?
C11 C12 1.373(3) . ?
C12 C13 1.421(3) . ?
C13 C14 1.423(2) . ?
C14 C15 1.375(3) . ?
C15 C16 1.425(2) . ?
C17 C18 1.408(2) . ?
C17 C22 1.410(2) . ?
C17 B1 1.606(2) . ?
C18 C19 1.394(2) . ?
C18 C23 1.514(3) . ?
C19 C20 1.388(3) . ?
C20 C21 1.379(3) . ?
C21 C22 1.399(2) . ?
C22 C24 1.515(3) . ?
C23 S1 1.8031(17) . ?
C25 C26 1.396(2) . ?
C25 C30 1.397(2) . ?
C25 S1 1.7713(17) . ?
C26 C27 1.380(2) . ?
C27 C28 1.393(2) . ?
C28 C29 1.389(2) . ?
C28 C31 1.497(2) . ?
C29 C30 1.388(2) . ?
C31 F1 1.339(2) . ?
C31 F3 1.346(2) . ?
C31 F2 1.354(2) . ?
C32 Cl1 1.436(8) . ?
C32 Cl2 1.704(7) . ?
B1 S1 2.2894(19) . ?

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
C6 C1 C2 119.28(14) . . ?
C6 C1 B1 120.62(13) . . ?
C2 C1 B1 120.06(13) . . ?
C3 C2 C1 119.47(14) . . ?
C3 C2 B1 119.94(13) . 2_666 ?
C1 C2 B1 120.25(14) . 2_666 ?
C4 C3 C2 120.54(14) . . ?
C3 C4 C5 120.04(14) . . ?
C3 C4 C9 131.29(15) . . ?
C5 C4 C9 108.34(13) . . ?
C6 C5 C4 119.92(14) . . ?
C6 C5 C7 131.95(15) . . ?
C4 C5 C7 108.04(14) . . ?
C5 C6 C1 120.51(14) . . ?
C16 C7 C8 118.43(15) . . ?
C16 C7 C5 135.69(16) . . ?
C8 C7 C5 105.85(14) . . ?
C13 C8 C9 123.88(16) . . ?
C13 C8 C7 124.33(15) . . ?
C9 C8 C7 111.78(14) . . ?
C10 C9 C8 118.76(15) . . ?
C10 C9 C4 135.31(15) . . ?
C8 C9 C4 105.91(14) . . ?
C9 C10 C11 118.36(16) . . ?
C12 C11 C10 122.57(17) . . ?
C11 C12 C13 120.50(16) . . ?
C8 C13 C12 115.89(16) . . ?
C8 C13 C14 115.67(16) . . ?
C12 C13 C14 128.44(16) . . ?
C15 C14 C13 120.54(16) . . ?
C14 C15 C16 122.49(16) . . ?
C7 C16 C15 118.49(17) . . ?
C18 C17 C22 117.70(15) . . ?
C18 C17 B1 119.81(15) . . ?
C22 C17 B1 122.40(15) . . ?
C19 C18 C17 121.87(17) . . ?
C19 C18 C23 120.43(15) . . ?
C17 C18 C23 117.68(14) . . ?
C20 C19 C18 119.30(17) . . ?
C21 C20 C19 120.00(16) . . ?
C20 C21 C22 121.29(17) . . ?
C21 C22 C17 119.83(16) . . ?
C21 C22 C24 119.21(17) . . ?
C17 C22 C24 120.96(15) . . ?
C18 C23 S1 110.35(11) . . ?
C26 C25 C30 120.04(16) . . ?
C26 C25 S1 114.86(13) . . ?
C30 C25 S1 125.03(13) . . ?
C27 C26 C25 120.19(16) . . ?
C26 C27 C28 120.00(16) . . ?
C29 C28 C27 119.85(16) . . ?
C29 C28 C31 120.64(16) . . ?
C27 C28 C31 119.46(16) . . ?
C30 C29 C28 120.61(16) . . ?
C29 C30 C25 119.30(16) . . ?
F1 C31 F3 107.08(15) . . ?
F1 C31 F2 105.60(14) . . ?
F3 C31 F2 105.61(14) . . ?
F1 C31 C28 112.95(15) . . ?
F3 C31 C28 112.82(15) . . ?
F2 C31 C28 112.20(15) . . ?
Cl1 C32 Cl2 137.6(5) . . ?
C2 B1 C1 118.29(13) 2_666 . ?
C2 B1 C17 120.01(14) 2_666 . ?
C1 B1 C17 116.79(13) . . ?
C2 B1 S1 101.06(10) 2_666 . ?
C1 B1 S1 97.26(11) . . ?
C17 B1 S1 93.83(10) . . ?
C25 S1 C23 104.45(8) . . ?
C25 S1 B1 104.24(7) . . ?
C23 S1 B1 89.85(7) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 4.6(2) . . . . ?
B1 C1 C2 C3 -172.88(15) . . . . ?
C6 C1 C2 B1 -168.78(15) . . . 2_666 ?
B1 C1 C2 B1 13.7(3) . . . 2_666 ?
C1 C2 C3 C4 -3.8(2) . . . . ?
B1 C2 C3 C4 169.57(15) 2_666 . . . ?
C2 C3 C4 C5 -0.4(2) . . . . ?
C2 C3 C4 C9 -172.98(16) . . . . ?
C3 C4 C5 C6 3.9(2) . . . . ?
C9 C4 C5 C6 178.02(15) . . . . ?
C3 C4 C5 C7 -173.06(14) . . . . ?
C9 C4 C5 C7 1.08(18) . . . . ?
C4 C5 C6 C1 -3.1(2) . . . . ?
C7 C5 C6 C1 173.02(16) . . . . ?
C2 C1 C6 C5 -1.2(2) . . . . ?
B1 C1 C6 C5 176.31(15) . . . . ?
C6 C5 C7 C16 2.1(3) . . . . ?
C4 C5 C7 C16 178.54(19) . . . . ?
C6 C5 C7 C8 -175.77(18) . . . . ?
C4 C5 C7 C8 0.67(18) . . . . ?
C16 C7 C8 C13 -1.5(3) . . . . ?
C5 C7 C8 C13 176.79(16) . . . . ?
C16 C7 C8 C9 179.41(15) . . . . ?
C5 C7 C8 C9 -2.28(19) . . . . ?
C13 C8 C9 C10 2.2(3) . . . . ?
C7 C8 C9 C10 -178.76(15) . . . . ?
C13 C8 C9 C4 -176.15(16) . . . . ?
C7 C8 C9 C4 2.93(19) . . . . ?
C3 C4 C9 C10 -7.1(3) . . . . ?
C5 C4 C9 C10 179.69(19) . . . . ?
C3 C4 C9 C8 170.84(17) . . . . ?
C5 C4 C9 C8 -2.41(18) . . . . ?
C8 C9 C10 C11 -1.8(3) . . . . ?
C4 C9 C10 C11 175.90(18) . . . . ?
C9 C10 C11 C12 0.3(3) . . . . ?
C10 C11 C12 C13 1.0(3) . . . . ?
C9 C8 C13 C12 -0.9(3) . . . . ?
C7 C8 C13 C12 -179.84(16) . . . . ?
C9 C8 C13 C14 178.71(16) . . . . ?
C7 C8 C13 C14 -0.3(3) . . . . ?
C11 C12 C13 C8 -0.7(3) . . . . ?
C11 C12 C13 C14 179.78(18) . . . . ?
C8 C13 C14 C15 1.9(3) . . . . ?
C12 C13 C14 C15 -178.58(19) . . . . ?
C13 C14 C15 C16 -1.8(3) . . . . ?
C8 C7 C16 C15 1.6(3) . . . . ?
C5 C7 C16 C15 -176.06(18) . . . . ?
C14 C15 C16 C7 0.0(3) . . . . ?
C22 C17 C18 C19 0.1(2) . . . . ?
B1 C17 C18 C19 176.76(15) . . . . ?
C22 C17 C18 C23 -178.18(15) . . . . ?
B1 C17 C18 C23 -1.5(2) . . . . ?
C17 C18 C19 C20 0.2(2) . . . . ?
C23 C18 C19 C20 178.45(15) . . . . ?
C18 C19 C20 C21 0.3(3) . . . . ?
C19 C20 C21 C22 -1.1(3) . . . . ?
C20 C21 C22 C17 1.4(3) . . . . ?
C20 C21 C22 C24 -177.53(17) . . . . ?
C18 C17 C22 C21 -0.9(2) . . . . ?
B1 C17 C22 C21 -177.43(15) . . . . ?
C18 C17 C22 C24 177.99(16) . . . . ?
B1 C17 C22 C24 1.4(2) . . . . ?
C19 C18 C23 S1 159.86(13) . . . . ?
C17 C18 C23 S1 -21.81(19) . . . . ?
C30 C25 C26 C27 0.4(3) . . . . ?
S1 C25 C26 C27 -176.68(14) . . . . ?
C25 C26 C27 C28 -0.9(3) . . . . ?
C26 C27 C28 C29 0.6(3) . . . . ?
C26 C27 C28 C31 -177.07(16) . . . . ?
C27 C28 C29 C30 0.1(3) . . . . ?
C31 C28 C29 C30 177.75(16) . . . . ?
C28 C29 C30 C25 -0.6(3) . . . . ?
C26 C25 C30 C29 0.3(3) . . . . ?
S1 C25 C30 C29 177.07(13) . . . . ?
C29 C28 C31 F1 148.90(16) . . . . ?
C27 C28 C31 F1 -33.5(2) . . . . ?
C29 C28 C31 F3 27.3(2) . . . . ?
C27 C28 C31 F3 -155.09(16) . . . . ?
C29 C28 C31 F2 -91.9(2) . . . . ?
C27 C28 C31 F2 85.8(2) . . . . ?
C6 C1 B1 C2 169.08(15) . . . 2_666 ?
C2 C1 B1 C2 -13.5(2) . . . 2_666 ?
C6 C1 B1 C17 13.9(2) . . . . ?
C2 C1 B1 C17 -168.69(14) . . . . ?
C6 C1 B1 S1 -84.17(15) . . . . ?
C2 C1 B1 S1 93.28(15) . . . . ?
C18 C17 B1 C2 122.91(17) . . . 2_666 ?
C22 C17 B1 C2 -60.6(2) . . . 2_666 ?
C18 C17 B1 C1 -82.31(19) . . . . ?
C22 C17 B1 C1 94.16(19) . . . . ?
C18 C17 B1 S1 17.81(15) . . . . ?
C22 C17 B1 S1 -165.72(13) . . . . ?
C26 C25 S1 C23 -175.25(13) . . . . ?
C30 C25 S1 C23 7.83(18) . . . . ?
C26 C25 S1 B1 91.16(14) . . . . ?
C30 C25 S1 B1 -85.76(16) . . . . ?
C18 C23 S1 C25 -78.74(13) . . . . ?
C18 C23 S1 B1 25.93(12) . . . . ?

_refine_diff_density_max         0.533
_refine_diff_density_min         -0.616
_refine_diff_density_rms         0.058

####################################################################### 
# 
# 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_compd_trans-2a
_database_code_depnum_ccdc_archive 'CCDC 2416563'
loop_
_audit_author_name
_audit_author_address
'Hiroki Narita'
;Nagoya University
Japan
;
_audit_update_record             
;
2025-01-13 deposited with the CCDC.	2025-04-11 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT202_wa3433_HRK28        
;
PROBLEM: Isotropic non-H Atoms in Anion/Solvent .........          6 Check 
RESPONSE: These atoms belong to the severely disordered hexane solvent 
molecule.
;
_vrf_PLAT340_wa3433_HRK28        
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.00564 Ang.  
RESPONSE: Due to rather reduced degree of crystallinity of the sample.
;
_vrf_PLAT910_wa3433_HRK28        
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).          5 Note  
RESPONSE: These reflections are hidden by the beamstop.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C60 H42 B2 S2, 2(C6 H14)'
_chemical_formula_sum            'C72 H70 B2 S2'
_chemical_formula_weight         1021.02

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'

_space_group_crystal_system      tetragonal
_space_group_IT_number           88
_space_group_name_H-M_alt        'I 41/a'
_space_group_name_Hall           '-I 4ad'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-y+3/4, x+1/4, z+1/4'
'y+3/4, -x+3/4, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+5/4, x+3/4, z+3/4'
'y+5/4, -x+5/4, z+5/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-3/4, -x-1/4, -z-1/4'
'-y-3/4, x-3/4, -z-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y-1/4, -x+1/4, -z+1/4'
'-y-1/4, x-1/4, -z-1/4'

_cell_length_a                   28.7061(7)
_cell_length_b                   28.7061(7)
_cell_length_c                   13.7250(12)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     11310.0(11)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    3341
_cell_measurement_theta_min      3.0060
_cell_measurement_theta_max      25.9200

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.199
_exptl_crystal_F_000             4352
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.138
_shelx_estimated_absorpt_T_min   0.965
_shelx_estimated_absorpt_T_max   0.986
_exptl_absorpt_correction_T_min  0.20109
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.43a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS II two-circle-diffractometer'
_diffrn_detector                 'image plate'
_diffrn_detector_type            'STOE image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_source                   'Genix 3D I\mS microfocus X-ray source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_method       ω
_diffrn_reflns_number            28668
_diffrn_reflns_av_unetI/netI     0.0626
_diffrn_reflns_av_R_equivalents  0.0977
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.595
_diffrn_reflns_theta_max         25.681
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5366
_reflns_number_gt                3408
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'X-Area (Stoe & Cie, 2001)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.43a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.43a (Rigaku OD, 2022)'
_computing_structure_solution    'SHELXT (G. M. Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  'IUCr PublCIF online service'

_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1125P)²+14.7933P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5366
_refine_ls_number_parameters     341
_refine_ls_number_restraints     46
_refine_ls_R_factor_all          0.1174
_refine_ls_R_factor_gt           0.0733
_refine_ls_wR_factor_ref         0.2245
_refine_ls_wR_factor_gt          0.1935
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.049
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.55214(3) 0.59052(3) 0.45742(7) 0.0407(3) Uani 1 1 d . . . . .
C11 C 0.50189(11) 0.58469(12) 0.6356(3) 0.0382(8) Uani 1 1 d . . . . .
C12 C 0.48233(12) 0.57511(15) 0.7269(3) 0.0495(10) Uani 1 1 d . . . . .
C13 C 0.47980(14) 0.6107(2) 0.7971(3) 0.0645(13) Uani 1 1 d . . . . .
H13 H 0.466501 0.604064 0.858956 0.077 Uiso 1 1 calc R U . . .
C14 C 0.49606(15) 0.65466(18) 0.7785(4) 0.0669(14) Uani 1 1 d . . . . .
H14 H 0.494815 0.677830 0.827797 0.080 Uiso 1 1 calc R U . . .
C15 C 0.51399(13) 0.66519(14) 0.6894(4) 0.0571(12) Uani 1 1 d . . . . .
H15 H 0.524896 0.695751 0.675803 0.069 Uiso 1 1 calc R U . . .
C16 C 0.51613(11) 0.63059(12) 0.6185(3) 0.0436(9) Uani 1 1 d . . . . .
C17 C 0.46496(14) 0.52698(18) 0.7498(4) 0.0649(13) Uani 1 1 d . . . . .
H17A H 0.491240 0.507209 0.768952 0.097 Uiso 1 1 calc R U . . .
H17B H 0.449908 0.513777 0.691921 0.097 Uiso 1 1 calc R U . . .
H17C H 0.442415 0.528537 0.803262 0.097 Uiso 1 1 calc R U . . .
C18 C 0.53228(13) 0.64221(12) 0.5182(3) 0.0504(11) Uani 1 1 d . . . . .
H18A H 0.557957 0.665170 0.521661 0.060 Uiso 1 1 calc R U . . .
H18B H 0.506373 0.656326 0.480836 0.060 Uiso 1 1 calc R U . . .
C21 C 0.61014(11) 0.58394(12) 0.4988(3) 0.0407(9) Uani 1 1 d . . . . .
C22 C 0.63413(13) 0.54536(14) 0.4626(3) 0.0525(11) Uani 1 1 d . . . . .
H22 H 0.619607 0.525496 0.416276 0.063 Uiso 1 1 calc R U . . .
C23 C 0.67874(14) 0.53597(16) 0.4936(4) 0.0602(12) Uani 1 1 d . . . . .
H23 H 0.694251 0.508491 0.472751 0.072 Uiso 1 1 calc R U . . .
C24 C 0.70039(13) 0.56649(16) 0.5546(4) 0.0594(12) Uani 1 1 d . . . . .
H24 H 0.732343 0.562142 0.570127 0.071 Uiso 1 1 calc R U . . .
C25 C 0.67676(13) 0.60318(16) 0.5936(3) 0.0575(12) Uani 1 1 d . . . . .
H25 H 0.691615 0.622838 0.639764 0.069 Uiso 1 1 calc R U . . .
C26 C 0.63145(12) 0.61188(14) 0.5663(3) 0.0498(10) Uani 1 1 d . . . . .
H26 H 0.614960 0.637257 0.594297 0.060 Uiso 1 1 calc R U . . .
C31 C 0.45997(10) 0.49736(11) 0.4256(3) 0.0337(8) Uani 1 1 d . . . . .
C32 C 0.46521(11) 0.53942(11) 0.4795(3) 0.0332(8) Uani 1 1 d . . . . .
C33 C 0.43384(11) 0.57617(11) 0.4616(3) 0.0354(8) Uani 1 1 d . . . . .
H33 H 0.436629 0.604259 0.497729 0.042 Uiso 1 1 calc R U . . .
C34 C 0.39925(11) 0.57214(11) 0.3928(3) 0.0358(8) Uani 1 1 d . . . . .
C35 C 0.39423(11) 0.53014(11) 0.3393(3) 0.0349(8) Uani 1 1 d . . . . .
C36 C 0.42452(11) 0.49369(11) 0.3564(3) 0.0355(8) Uani 1 1 d . . . . .
H36 H 0.421194 0.465623 0.320339 0.043 Uiso 1 1 calc R U . . .
C41 C 0.36324(11) 0.60525(11) 0.3577(3) 0.0377(8) Uani 1 1 d . . . . .
C42 C 0.35112(13) 0.64997(12) 0.3788(3) 0.0446(9) Uani 1 1 d . . . . .
H42 H 0.367127 0.666952 0.427925 0.054 Uiso 1 1 calc R U . . .
C43 C 0.31411(14) 0.67057(13) 0.3261(3) 0.0521(10) Uani 1 1 d . . . . .
H43 H 0.305767 0.701861 0.340349 0.062 Uiso 1 1 calc R U . . .
C44 C 0.28988(14) 0.64735(14) 0.2555(3) 0.0540(11) Uani 1 1 d . . . . .
H44 H 0.265511 0.662673 0.221370 0.065 Uiso 1 1 calc R U . . .
C45 C 0.30104(13) 0.60028(13) 0.2330(3) 0.0461(9) Uani 1 1 d . . . . .
C46 C 0.33803(12) 0.58142(12) 0.2853(3) 0.0386(8) Uani 1 1 d . . . . .
C47 C 0.35455(11) 0.53527(12) 0.2726(3) 0.0373(8) Uani 1 1 d . . . . .
C48 C 0.33240(12) 0.50707(13) 0.2061(3) 0.0426(9) Uani 1 1 d . . . . .
H48 H 0.342321 0.475842 0.196319 0.051 Uiso 1 1 calc R U . . .
C49 C 0.29431(13) 0.52562(14) 0.1522(3) 0.0496(10) Uani 1 1 d . . . . .
H49 H 0.278850 0.506220 0.106329 0.059 Uiso 1 1 calc R U . . .
C50 C 0.27916(14) 0.57064(14) 0.1642(3) 0.0513(10) Uani 1 1 d . . . . .
H50 H 0.253905 0.581970 0.126269 0.062 Uiso 1 1 calc R U . . .
B1 B 0.50753(13) 0.54611(13) 0.5524(3) 0.0355(9) Uani 1 1 d . . . . .
C1S C 0.6538(4) 0.6332(4) 0.2485(9) 0.093(4) Uiso 0.656(8) 1 d D . P A 1
H1SA H 0.673422 0.606640 0.230455 0.139 Uiso 0.656(8) 1 calc R U P A 1
H1SB H 0.621370 0.626600 0.231150 0.139 Uiso 0.656(8) 1 calc R U P A 1
H1SC H 0.656082 0.638570 0.318888 0.139 Uiso 0.656(8) 1 calc R U P A 1
C2S C 0.6705(4) 0.6771(5) 0.1935(11) 0.139(4) Uiso 0.656(8) 1 d D . P A 1
H2SA H 0.681498 0.701309 0.239385 0.166 Uiso 0.656(8) 1 calc R U P A 1
H2SB H 0.695819 0.669475 0.147288 0.166 Uiso 0.656(8) 1 calc R U P A 1
C3S C 0.6262(3) 0.6931(3) 0.1392(7) 0.100(3) Uiso 0.656(8) 1 d D . P A 1
H3SA H 0.601917 0.702506 0.186454 0.120 Uiso 0.656(8) 1 calc R U P A 1
H3SB H 0.613813 0.667382 0.098757 0.120 Uiso 0.656(8) 1 calc R U P A 1
C4S C 0.6400(6) 0.7352(5) 0.0736(14) 0.180(5) Uiso 0.656(8) 1 d D . P A 1
H4SA H 0.660804 0.724325 0.020728 0.215 Uiso 0.656(8) 1 calc R U P A 1
H4SB H 0.657396 0.758302 0.113010 0.215 Uiso 0.656(8) 1 calc R U P A 1
C5S C 0.5962(4) 0.7591(4) 0.0281(9) 0.113(4) Uiso 0.656(8) 1 d D . P A 1
H5SA H 0.577139 0.772491 0.081256 0.136 Uiso 0.656(8) 1 calc R U P A 1
H5SB H 0.606575 0.785059 -0.014030 0.136 Uiso 0.656(8) 1 calc R U P A 1
C6S C 0.5652(5) 0.7256(4) -0.0332(9) 0.119(4) Uiso 0.656(8) 1 d D . P A 1
H6SA H 0.583107 0.713658 -0.088536 0.179 Uiso 0.656(8) 1 calc R U P A 1
H6SB H 0.537837 0.742536 -0.057194 0.179 Uiso 0.656(8) 1 calc R U P A 1
H6SC H 0.554973 0.699496 0.007670 0.179 Uiso 0.656(8) 1 calc R U P A 1
C1A C 0.5851(6) 0.7370(6) -0.0066(13) 0.069(4) Uiso 0.344(8) 1 d D . P A 2
H1AA H 0.594123 0.748482 -0.071088 0.103 Uiso 0.344(8) 1 calc R U P A 2
H1AB H 0.564659 0.759758 0.025046 0.103 Uiso 0.344(8) 1 calc R U P A 2
H1AC H 0.568496 0.707301 -0.013607 0.103 Uiso 0.344(8) 1 calc R U P A 2
C4A C 0.6793(5) 0.7130(5) 0.1847(12) 0.073(5) Uiso 0.344(8) 1 d D . P A 2
H4AA H 0.711340 0.709378 0.159074 0.088 Uiso 0.344(8) 1 calc R U P A 2
H4AB H 0.683219 0.724268 0.252368 0.088 Uiso 0.344(8) 1 calc R U P A 2
C5A C 0.6626(11) 0.6615(6) 0.1986(19) 0.139(4) Uiso 0.344(8) 1 d D . P A 2
H5AA H 0.633979 0.661079 0.158417 0.166 Uiso 0.344(8) 1 calc R U P A 2
H5AB H 0.685906 0.644290 0.159528 0.166 Uiso 0.344(8) 1 calc R U P A 2
C6A C 0.6505(6) 0.6254(6) 0.2784(13) 0.065(5) Uiso 0.344(8) 1 d D . P A 2
H6AA H 0.632134 0.600152 0.249797 0.097 Uiso 0.344(8) 1 calc R U P A 2
H6AB H 0.632500 0.640583 0.330074 0.097 Uiso 0.344(8) 1 calc R U P A 2
H6AC H 0.679371 0.612703 0.305884 0.097 Uiso 0.344(8) 1 calc R U P A 2
C3A C 0.6606(8) 0.7568(7) 0.1294(17) 0.140(9) Uiso 0.344(8) 1 d D . P A 2
H3AA H 0.642409 0.777821 0.172170 0.168 Uiso 0.344(8) 1 calc R U P A 2
H3AB H 0.685701 0.774471 0.096480 0.168 Uiso 0.344(8) 1 calc R U P A 2
C2A C 0.6294(10) 0.7295(11) 0.057(3) 0.180(5) Uiso 0.344(8) 1 d D . P A 2
H2AA H 0.621190 0.701387 0.094563 0.215 Uiso 0.344(8) 1 calc R U P A 2
H2AB H 0.652346 0.718640 0.007863 0.215 Uiso 0.344(8) 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C21 1.769(4) . ?
S1 C18 1.795(4) . ?
S1 B1 2.228(4) . ?
C11 C16 1.399(5) . ?
C11 C12 1.401(6) . ?
C11 B1 1.599(5) . ?
C12 C13 1.405(6) . ?
C12 C17 1.502(6) . ?
C13 C14 1.370(7) . ?
C13 H13 0.9500 . ?
C14 C15 1.360(7) . ?
C14 H14 0.9500 . ?
C15 C16 1.392(5) . ?
C15 H15 0.9500 . ?
C16 C18 1.490(6) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C21 C26 1.369(5) . ?
C21 C22 1.396(5) . ?
C22 C23 1.376(6) . ?
C22 H22 0.9500 . ?
C23 C24 1.362(6) . ?
C23 H23 0.9500 . ?
C24 C25 1.362(6) . ?
C24 H24 0.9500 . ?
C25 C26 1.376(5) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C31 C36 1.396(5) . ?
C31 C32 1.424(5) . ?
C31 B1 1.587(5) 9_666 ?
C32 C33 1.409(5) . ?
C32 B1 1.586(5) . ?
C33 C34 1.375(5) . ?
C33 H33 0.9500 . ?
C34 C35 1.419(5) . ?
C34 C41 1.485(4) . ?
C35 C36 1.380(5) . ?
C35 C47 1.469(5) . ?
C36 H36 0.9500 . ?
C41 C42 1.362(5) . ?
C41 C46 1.406(5) . ?
C42 C43 1.415(5) . ?
C42 H42 0.9500 . ?
C43 C44 1.366(6) . ?
C43 H43 0.9500 . ?
C44 C45 1.422(5) . ?
C44 H44 0.9500 . ?
C45 C46 1.392(5) . ?
C45 C50 1.417(6) . ?
C46 C47 1.418(5) . ?
C47 C48 1.376(5) . ?
C48 C49 1.424(5) . ?
C48 H48 0.9500 . ?
C49 C50 1.374(6) . ?
C49 H49 0.9500 . ?
C50 H50 0.9500 . ?
C1S C2S 1.544(7) . ?
C1S H1SA 0.9800 . ?
C1S H1SB 0.9800 . ?
C1S H1SC 0.9800 . ?
C2S C3S 1.543(9) . ?
C2S H2SA 0.9900 . ?
C2S H2SB 0.9900 . ?
C3S C4S 1.560(9) . ?
C3S H3SA 0.9900 . ?
C3S H3SB 0.9900 . ?
C4S C5S 1.562(8) . ?
C4S H4SA 0.9900 . ?
C4S H4SB 0.9900 . ?
C5S C6S 1.558(8) . ?
C5S H5SA 0.9900 . ?
C5S H5SB 0.9900 . ?
C6S H6SA 0.9800 . ?
C6S H6SB 0.9800 . ?
C6S H6SC 0.9800 . ?
C1A C2A 1.555(9) . ?
C1A H1AA 0.9800 . ?
C1A H1AB 0.9800 . ?
C1A H1AC 0.9800 . ?
C4A C5A 1.563(9) . ?
C4A C3A 1.565(9) . ?
C4A H4AA 0.9900 . ?
C4A H4AB 0.9900 . ?
C5A C6A 1.547(9) . ?
C5A H5AA 0.9900 . ?
C5A H5AB 0.9900 . ?
C6A H6AA 0.9800 . ?
C6A H6AB 0.9800 . ?
C6A H6AC 0.9800 . ?
C3A C2A 1.554(9) . ?
C3A H3AA 0.9900 . ?
C3A H3AB 0.9900 . ?
C2A H2AA 0.9900 . ?
C2A H2AB 0.9900 . ?

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
C21 S1 C18 103.76(18) . . ?
C21 S1 B1 106.97(16) . . ?
C18 S1 B1 91.06(17) . . ?
C16 C11 C12 116.9(3) . . ?
C16 C11 B1 120.2(3) . . ?
C12 C11 B1 122.9(3) . . ?
C11 C12 C13 119.4(4) . . ?
C11 C12 C17 120.0(4) . . ?
C13 C12 C17 120.6(4) . . ?
C14 C13 C12 121.6(5) . . ?
C14 C13 H13 119.2 . . ?
C12 C13 H13 119.2 . . ?
C15 C14 C13 120.1(4) . . ?
C15 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?
C14 C15 C16 119.1(4) . . ?
C14 C15 H15 120.4 . . ?
C16 C15 H15 120.4 . . ?
C15 C16 C11 122.8(4) . . ?
C15 C16 C18 120.0(4) . . ?
C11 C16 C18 117.2(3) . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 S1 110.1(3) . . ?
C16 C18 H18A 109.6 . . ?
S1 C18 H18A 109.6 . . ?
C16 C18 H18B 109.6 . . ?
S1 C18 H18B 109.6 . . ?
H18A C18 H18B 108.2 . . ?
C26 C21 C22 119.0(3) . . ?
C26 C21 S1 125.1(3) . . ?
C22 C21 S1 115.8(3) . . ?
C23 C22 C21 120.3(4) . . ?
C23 C22 H22 119.9 . . ?
C21 C22 H22 119.9 . . ?
C24 C23 C22 119.3(4) . . ?
C24 C23 H23 120.4 . . ?
C22 C23 H23 120.4 . . ?
C23 C24 C25 120.8(4) . . ?
C23 C24 H24 119.6 . . ?
C25 C24 H24 119.6 . . ?
C24 C25 C26 120.3(4) . . ?
C24 C25 H25 119.9 . . ?
C26 C25 H25 119.9 . . ?
C21 C26 C25 120.0(4) . . ?
C21 C26 H26 120.0 . . ?
C25 C26 H26 120.0 . . ?
C36 C31 C32 119.6(3) . . ?
C36 C31 B1 119.9(3) . 9_666 ?
C32 C31 B1 120.4(3) . 9_666 ?
C33 C32 C31 118.5(3) . . ?
C33 C32 B1 120.6(3) . . ?
C31 C32 B1 120.8(3) . . ?
C34 C33 C32 121.2(3) . . ?
C34 C33 H33 119.4 . . ?
C32 C33 H33 119.4 . . ?
C33 C34 C35 120.0(3) . . ?
C33 C34 C41 132.2(3) . . ?
C35 C34 C41 107.8(3) . . ?
C36 C35 C34 119.5(3) . . ?
C36 C35 C47 132.1(3) . . ?
C34 C35 C47 108.4(3) . . ?
C35 C36 C31 121.1(3) . . ?
C35 C36 H36 119.4 . . ?
C31 C36 H36 119.4 . . ?
C42 C41 C46 118.5(3) . . ?
C42 C41 C34 135.4(3) . . ?
C46 C41 C34 106.0(3) . . ?
C41 C42 C43 118.5(4) . . ?
C41 C42 H42 120.8 . . ?
C43 C42 H42 120.8 . . ?
C44 C43 C42 122.8(4) . . ?
C44 C43 H43 118.6 . . ?
C42 C43 H43 118.6 . . ?
C43 C44 C45 120.2(3) . . ?
C43 C44 H44 119.9 . . ?
C45 C44 H44 119.9 . . ?
C46 C45 C50 116.6(3) . . ?
C46 C45 C44 115.4(3) . . ?
C50 C45 C44 128.0(3) . . ?
C45 C46 C41 124.6(3) . . ?
C45 C46 C47 123.7(3) . . ?
C41 C46 C47 111.7(3) . . ?
C48 C47 C46 118.5(3) . . ?
C48 C47 C35 135.5(3) . . ?
C46 C47 C35 106.0(3) . . ?
C47 C48 C49 118.7(3) . . ?
C47 C48 H48 120.7 . . ?
C49 C48 H48 120.7 . . ?
C50 C49 C48 122.2(4) . . ?
C50 C49 H49 118.9 . . ?
C48 C49 H49 118.9 . . ?
C49 C50 C45 120.3(3) . . ?
C49 C50 H50 119.8 . . ?
C45 C50 H50 119.8 . . ?
C32 B1 C31 118.4(3) . 9_666 ?
C32 B1 C11 117.2(3) . . ?
C31 B1 C11 117.9(3) 9_666 . ?
C32 B1 S1 98.1(2) . . ?
C31 B1 S1 102.9(2) 9_666 . ?
C11 B1 S1 94.6(2) . . ?
C2S C1S H1SA 109.5 . . ?
C2S C1S H1SB 109.5 . . ?
H1SA C1S H1SB 109.5 . . ?
C2S C1S H1SC 109.5 . . ?
H1SA C1S H1SC 109.5 . . ?
H1SB C1S H1SC 109.5 . . ?
C3S C2S C1S 103.0(9) . . ?
C3S C2S H2SA 111.2 . . ?
C1S C2S H2SA 111.2 . . ?
C3S C2S H2SB 111.2 . . ?
C1S C2S H2SB 111.2 . . ?
H2SA C2S H2SB 109.1 . . ?
C2S C3S C4S 107.5(9) . . ?
C2S C3S H3SA 110.2 . . ?
C4S C3S H3SA 110.2 . . ?
C2S C3S H3SB 110.2 . . ?
C4S C3S H3SB 110.2 . . ?
H3SA C3S H3SB 108.5 . . ?
C3S C4S C5S 111.5(11) . . ?
C3S C4S H4SA 109.3 . . ?
C5S C4S H4SA 109.3 . . ?
C3S C4S H4SB 109.3 . . ?
C5S C4S H4SB 109.3 . . ?
H4SA C4S H4SB 108.0 . . ?
C6S C5S C4S 114.0(11) . . ?
C6S C5S H5SA 108.8 . . ?
C4S C5S H5SA 108.8 . . ?
C6S C5S H5SB 108.8 . . ?
C4S C5S H5SB 108.8 . . ?
H5SA C5S H5SB 107.7 . . ?
C5S C6S H6SA 109.5 . . ?
C5S C6S H6SB 109.5 . . ?
H6SA C6S H6SB 109.5 . . ?
C5S C6S H6SC 109.5 . . ?
H6SA C6S H6SC 109.5 . . ?
H6SB C6S H6SC 109.5 . . ?
C2A C1A H1AA 109.5 . . ?
C2A C1A H1AB 109.5 . . ?
H1AA C1A H1AB 109.5 . . ?
C2A C1A H1AC 109.5 . . ?
H1AA C1A H1AC 109.5 . . ?
H1AB C1A H1AC 109.5 . . ?
C5A C4A C3A 135.5(16) . . ?
C5A C4A H4AA 103.3 . . ?
C3A C4A H4AA 103.3 . . ?
C5A C4A H4AB 103.3 . . ?
C3A C4A H4AB 103.3 . . ?
H4AA C4A H4AB 105.2 . . ?
C6A C5A C4A 142(2) . . ?
C6A C5A H5AA 101.5 . . ?
C4A C5A H5AA 101.5 . . ?
C6A C5A H5AB 101.5 . . ?
C4A C5A H5AB 101.5 . . ?
H5AA C5A H5AB 104.6 . . ?
C5A C6A H6AA 109.5 . . ?
C5A C6A H6AB 109.5 . . ?
H6AA C6A H6AB 109.5 . . ?
C5A C6A H6AC 109.5 . . ?
H6AA C6A H6AC 109.5 . . ?
H6AB C6A H6AC 109.5 . . ?
C2A C3A C4A 96.0(15) . . ?
C2A C3A H3AA 112.6 . . ?
C4A C3A H3AA 112.6 . . ?
C2A C3A H3AB 112.6 . . ?
C4A C3A H3AB 112.6 . . ?
H3AA C3A H3AB 110.1 . . ?
C3A C2A C1A 140(2) . . ?
C3A C2A H2AA 102.2 . . ?
C1A C2A H2AA 102.2 . . ?
C3A C2A H2AB 102.2 . . ?
C1A C2A H2AB 102.2 . . ?
H2AA C2A H2AB 104.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C16 C11 C12 C13 -2.7(5) . . . . ?
B1 C11 C12 C13 178.2(3) . . . . ?
C16 C11 C12 C17 178.3(3) . . . . ?
B1 C11 C12 C17 -0.8(5) . . . . ?
C11 C12 C13 C14 0.0(6) . . . . ?
C17 C12 C13 C14 179.0(4) . . . . ?
C12 C13 C14 C15 1.9(6) . . . . ?
C13 C14 C15 C16 -0.9(6) . . . . ?
C14 C15 C16 C11 -2.0(6) . . . . ?
C14 C15 C16 C18 175.4(3) . . . . ?
C12 C11 C16 C15 3.8(5) . . . . ?
B1 C11 C16 C15 -177.1(3) . . . . ?
C12 C11 C16 C18 -173.7(3) . . . . ?
B1 C11 C16 C18 5.4(5) . . . . ?
C15 C16 C18 S1 158.6(3) . . . . ?
C11 C16 C18 S1 -23.9(4) . . . . ?
C21 S1 C18 C16 -83.1(3) . . . . ?
B1 S1 C18 C16 24.6(3) . . . . ?
C18 S1 C21 C26 3.4(4) . . . . ?
B1 S1 C21 C26 -92.1(4) . . . . ?
C18 S1 C21 C22 179.5(3) . . . . ?
B1 S1 C21 C22 84.1(3) . . . . ?
C26 C21 C22 C23 -0.7(6) . . . . ?
S1 C21 C22 C23 -177.1(4) . . . . ?
C21 C22 C23 C24 -4.7(7) . . . . ?
C22 C23 C24 C25 7.4(7) . . . . ?
C23 C24 C25 C26 -4.7(8) . . . . ?
C22 C21 C26 C25 3.5(6) . . . . ?
S1 C21 C26 C25 179.5(3) . . . . ?
C24 C25 C26 C21 -0.8(7) . . . . ?
C36 C31 C32 C33 0.6(5) . . . . ?
B1 C31 C32 C33 -176.3(3) 9_666 . . . ?
C36 C31 C32 B1 -175.1(3) . . . . ?
B1 C31 C32 B1 8.1(5) 9_666 . . . ?
C31 C32 C33 C34 -1.0(5) . . . . ?
B1 C32 C33 C34 174.7(3) . . . . ?
C32 C33 C34 C35 0.9(5) . . . . ?
C32 C33 C34 C41 -177.7(4) . . . . ?
C33 C34 C35 C36 -0.6(5) . . . . ?
C41 C34 C35 C36 178.4(3) . . . . ?
C33 C34 C35 C47 179.2(3) . . . . ?
C41 C34 C35 C47 -1.8(4) . . . . ?
C34 C35 C36 C31 0.2(5) . . . . ?
C47 C35 C36 C31 -179.5(3) . . . . ?
C32 C31 C36 C35 -0.2(5) . . . . ?
B1 C31 C36 C35 176.6(3) 9_666 . . . ?
C33 C34 C41 C42 -0.1(7) . . . . ?
C35 C34 C41 C42 -178.9(4) . . . . ?
C33 C34 C41 C46 179.3(4) . . . . ?
C35 C34 C41 C46 0.5(4) . . . . ?
C46 C41 C42 C43 -0.9(6) . . . . ?
C34 C41 C42 C43 178.5(4) . . . . ?
C41 C42 C43 C44 0.5(6) . . . . ?
C42 C43 C44 C45 0.7(7) . . . . ?
C43 C44 C45 C46 -1.5(6) . . . . ?
C43 C44 C45 C50 178.4(4) . . . . ?
C50 C45 C46 C41 -178.7(4) . . . . ?
C44 C45 C46 C41 1.2(6) . . . . ?
C50 C45 C46 C47 0.6(6) . . . . ?
C44 C45 C46 C47 -179.4(4) . . . . ?
C42 C41 C46 C45 0.0(6) . . . . ?
C34 C41 C46 C45 -179.6(4) . . . . ?
C42 C41 C46 C47 -179.4(3) . . . . ?
C34 C41 C46 C47 1.0(4) . . . . ?
C45 C46 C47 C48 -1.2(6) . . . . ?
C41 C46 C47 C48 178.2(3) . . . . ?
C45 C46 C47 C35 178.5(3) . . . . ?
C41 C46 C47 C35 -2.1(4) . . . . ?
C36 C35 C47 C48 1.8(7) . . . . ?
C34 C35 C47 C48 -178.0(4) . . . . ?
C36 C35 C47 C46 -177.8(4) . . . . ?
C34 C35 C47 C46 2.4(4) . . . . ?
C46 C47 C48 C49 0.8(5) . . . . ?
C35 C47 C48 C49 -178.8(4) . . . . ?
C47 C48 C49 C50 0.2(6) . . . . ?
C48 C49 C50 C45 -0.9(7) . . . . ?
C46 C45 C50 C49 0.5(6) . . . . ?
C44 C45 C50 C49 -179.5(4) . . . . ?
C33 C32 B1 C31 176.5(3) . . . 9_666 ?
C31 C32 B1 C31 -7.9(5) . . . 9_666 ?
C33 C32 B1 C11 25.4(5) . . . . ?
C31 C32 B1 C11 -159.1(3) . . . . ?
C33 C32 B1 S1 -74.0(3) . . . . ?
C31 C32 B1 S1 101.5(3) . . . . ?
C16 C11 B1 C32 -90.2(4) . . . . ?
C12 C11 B1 C32 88.9(4) . . . . ?
C16 C11 B1 C31 118.6(4) . . . 9_666 ?
C12 C11 B1 C31 -62.4(4) . . . 9_666 ?
C16 C11 B1 S1 11.3(3) . . . . ?
C12 C11 B1 S1 -169.6(3) . . . . ?
C1S C2S C3S C4S -175.3(12) . . . . ?
C2S C3S C4S C5S -170.9(13) . . . . ?
C3S C4S C5S C6S -57.2(17) . . . . ?
C3A C4A C5A C6A -124(3) . . . . ?
C5A C4A C3A C2A -22(3) . . . . ?
C4A C3A C2A C1A 155(4) . . . . ?

_refine_diff_density_max         0.477
_refine_diff_density_min         -0.482
_refine_diff_density_rms         0.063

####################################################################### 
# 
# 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_compd_cis-1b
_database_code_depnum_ccdc_archive 'CCDC 2387656'
loop_
_audit_author_name
_audit_author_address
'Hiroki Narita'
;Nagoya University
Japan
;
_audit_update_record             
;
2024-09-29 deposited with the CCDC.	2025-04-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C42 H32 B2 F6 S2'
_chemical_formula_sum            'C42 H32 B2 F6 S2'
_chemical_formula_weight         736.41

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.4613(4)
_cell_length_b                   15.9611(4)
_cell_length_c                   18.0475(5)
_cell_angle_alpha                88.617(2)
_cell_angle_beta                 74.222(2)
_cell_angle_gamma                75.940(2)
_cell_volume                     3616.09(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    12312
_cell_measurement_theta_min      2.6380
_cell_measurement_theta_max      29.9070

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.353
_exptl_crystal_F_000             1520
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    0.209
_shelx_estimated_absorpt_T_min   0.979
_shelx_estimated_absorpt_T_max   0.998
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.83105
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   
;
?
;
_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  
;
Rigaku Single Crystal X-ray diffractometer equipped with 
FR-X generator, Varimax optics, and PILATUS 200K photon 
counting detector
;
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            52878
_diffrn_reflns_av_unetI/netI     0.1086
_diffrn_reflns_av_R_equivalents  0.0650
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.327
_diffrn_reflns_theta_max         29.976
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.899
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.899
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.899
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             18939
_reflns_number_gt                10534
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0727P)²+0.0101P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         18939
_refine_ls_number_parameters     969
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.1367
_refine_ls_R_factor_gt           0.0641
_refine_ls_wR_factor_ref         0.1615
_refine_ls_wR_factor_gt          0.1371
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      1.022
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.2629(2) 0.73578(19) 0.44910(17) 0.0271(7) Uani 1 1 d . . . . .
S1 S 0.11503(6) 0.85733(4) 0.46234(4) 0.03177(17) Uani 1 1 d . . . . .
B2 B 0.4288(2) 0.78413(18) 0.31427(17) 0.0254(6) Uani 1 1 d . . . . .
S2 S 0.34319(6) 0.90649(4) 0.28512(4) 0.03082(17) Uani 1 1 d . . . . .
C1 C 0.3489(2) 0.78047(15) 0.46427(14) 0.0249(6) Uani 1 1 d . . . . .
C2 C 0.4256(2) 0.80423(15) 0.40160(14) 0.0251(6) Uani 1 1 d . . . . .
C3 C 0.4982(2) 0.84642(17) 0.41859(16) 0.0320(6) Uani 1 1 d . . . . .
H3 H 0.550526 0.862011 0.377399 0.038 Uiso 1 1 calc R U . . .
C4 C 0.4950(2) 0.86575(19) 0.49408(16) 0.0364(7) Uani 1 1 d . . . . .
H4 H 0.543404 0.895737 0.503837 0.044 Uiso 1 1 calc R U . . .
C5 C 0.4209(2) 0.84118(17) 0.55542(16) 0.0330(6) Uani 1 1 d . . . . .
H5 H 0.418909 0.853523 0.607119 0.040 Uiso 1 1 calc R U . . .
C6 C 0.3503(2) 0.79845(16) 0.53977(15) 0.0281(6) Uani 1 1 d . . . . .
H6 H 0.300943 0.780624 0.581668 0.034 Uiso 1 1 calc R U . . .
C7 C 0.35861(19) 0.71976(15) 0.30188(14) 0.0227(5) Uani 1 1 d . . . . .
C8 C 0.2770(2) 0.70251(15) 0.36354(14) 0.0246(6) Uani 1 1 d . . . . .
C9 C 0.2106(2) 0.65307(16) 0.34822(15) 0.0289(6) Uani 1 1 d . . . . .
H9 H 0.156731 0.640087 0.389826 0.035 Uiso 1 1 calc R U . . .
C10 C 0.2214(2) 0.62266(16) 0.27423(16) 0.0304(6) Uani 1 1 d . . . . .
H10 H 0.172999 0.592323 0.265117 0.036 Uiso 1 1 calc R U . . .
C11 C 0.3039(2) 0.63712(16) 0.21371(15) 0.0292(6) Uani 1 1 d . . . . .
H11 H 0.313943 0.614837 0.163163 0.035 Uiso 1 1 calc R U . . .
C12 C 0.3720(2) 0.68459(15) 0.22768(14) 0.0262(6) Uani 1 1 d . . . . .
H12 H 0.428873 0.693472 0.186192 0.031 Uiso 1 1 calc R U . . .
C13 C 0.1985(2) 0.68746(16) 0.51718(14) 0.0257(6) Uani 1 1 d . . . . .
C14 C 0.0871(2) 0.71500(16) 0.54628(15) 0.0284(6) Uani 1 1 d . . . . .
C15 C 0.0303(2) 0.67402(18) 0.60653(16) 0.0336(7) Uani 1 1 d . . . . .
H15 H -0.044442 0.695697 0.626970 0.040 Uiso 1 1 calc R U . . .
C16 C 0.0840(2) 0.60120(18) 0.63634(16) 0.0351(7) Uani 1 1 d . . . . .
H16 H 0.046002 0.572743 0.677173 0.042 Uiso 1 1 calc R U . . .
C17 C 0.1927(2) 0.57038(17) 0.60640(15) 0.0303(6) Uani 1 1 d . . . . .
H17 H 0.228385 0.519814 0.626300 0.036 Uiso 1 1 calc R U . . .
C18 C 0.2517(2) 0.61195(16) 0.54732(14) 0.0266(6) Uani 1 1 d . . . . .
C19 C 0.0288(2) 0.78833(17) 0.50713(16) 0.0333(6) Uani 1 1 d . . . . .
H19 H -0.034361 0.822935 0.545648 0.040 Uiso 1 1 calc R U . . .
H19A H 0.003800 0.764216 0.467487 0.040 Uiso 1 1 calc R U . . .
C20 C 0.3702(2) 0.57596(17) 0.51656(16) 0.0340(6) Uani 1 1 d . . . . .
H20 H 0.407533 0.612882 0.535268 0.051 Uiso 1 1 calc R U . . .
H20A H 0.390026 0.574269 0.460090 0.051 Uiso 1 1 calc R U . . .
H20B H 0.389982 0.517323 0.534302 0.051 Uiso 1 1 calc R U . . .
C21 C 0.1188(2) 0.91979(16) 0.54141(15) 0.0292(6) Uani 1 1 d . . . . .
C22 C 0.1827(2) 0.97852(17) 0.52282(17) 0.0347(7) Uani 1 1 d . . . . .
H22 H 0.217428 0.985158 0.470428 0.042 Uiso 1 1 calc R U . . .
C23 C 0.1957(2) 1.02713(17) 0.58055(17) 0.0378(7) Uani 1 1 d . . . . .
H23 H 0.239324 1.066966 0.567796 0.045 Uiso 1 1 calc R U . . .
C24 C 0.1445(2) 1.01733(18) 0.65749(17) 0.0363(7) Uani 1 1 d . . . . .
C25 C 0.0793(2) 0.96020(18) 0.67630(17) 0.0372(7) Uani 1 1 d . . . . .
H25 H 0.043469 0.954592 0.728653 0.045 Uiso 1 1 calc R U . . .
C26 C 0.0665(2) 0.91079(17) 0.61797(16) 0.0320(6) Uani 1 1 d . . . . .
H26 H 0.022258 0.871394 0.630640 0.038 Uiso 1 1 calc R U . . .
C27 C 0.1629(3) 1.0678(2) 0.7191(2) 0.0519(9) Uani 1 1 d . . . . .
F1 F 0.2614(2) 1.0734(2) 0.70458(14) 0.1221(12) Uani 1 1 d . . . . .
F2 F 0.1000(2) 1.14929(12) 0.72907(12) 0.0765(7) Uani 1 1 d . . . . .
F3 F 0.13730(18) 1.03583(12) 0.78883(11) 0.0666(6) Uani 1 1 d . . . . .
C28 C 0.5403(2) 0.78234(15) 0.25158(14) 0.0243(6) Uani 1 1 d . . . . .
C29 C 0.5558(2) 0.85929(16) 0.21462(14) 0.0273(6) Uani 1 1 d . . . . .
C30 C 0.6511(2) 0.86320(19) 0.16154(15) 0.0347(7) Uani 1 1 d . . . . .
H30 H 0.658616 0.915216 0.136454 0.042 Uiso 1 1 calc R U . . .
C31 C 0.7342(2) 0.7905(2) 0.14597(16) 0.0403(7) Uani 1 1 d . . . . .
H31 H 0.799698 0.792190 0.109732 0.048 Uiso 1 1 calc R U . . .
C32 C 0.7232(2) 0.7143(2) 0.18292(16) 0.0376(7) Uani 1 1 d . . . . .
H32 H 0.781665 0.664911 0.172060 0.045 Uiso 1 1 calc R U . . .
C33 C 0.6275(2) 0.70948(17) 0.23570(15) 0.0291(6) Uani 1 1 d . . . . .
C34 C 0.4647(2) 0.93903(17) 0.23944(16) 0.0348(7) Uani 1 1 d . . . . .
H34 H 0.456093 0.973024 0.194009 0.042 Uiso 1 1 calc R U . . .
H34A H 0.480372 0.975839 0.276043 0.042 Uiso 1 1 calc R U . . .
C35 C 0.6183(2) 0.62594(17) 0.27600(17) 0.0367(7) Uani 1 1 d . . . . .
H35 H 0.575972 0.597076 0.253738 0.055 Uiso 1 1 calc R U . . .
H35A H 0.583552 0.638912 0.331098 0.055 Uiso 1 1 calc R U . . .
H35B H 0.689623 0.587934 0.269186 0.055 Uiso 1 1 calc R U . . .
C36 C 0.2985(2) 0.88366(16) 0.20560(16) 0.0313(6) Uani 1 1 d . . . . .
C37 C 0.1925(2) 0.87922(18) 0.22267(19) 0.0421(7) Uani 1 1 d . . . . .
H37 H 0.147033 0.893265 0.273430 0.051 Uiso 1 1 calc R U . . .
C38 C 0.1536(2) 0.85401(19) 0.1648(2) 0.0470(8) Uani 1 1 d . . . . .
H38 H 0.081502 0.850626 0.176169 0.056 Uiso 1 1 calc R U . . .
C39 C 0.2201(3) 0.83386(18) 0.09049(19) 0.0411(7) Uani 1 1 d . . . . .
C40 C 0.3247(2) 0.83941(17) 0.07331(17) 0.0366(7) Uani 1 1 d . . . . .
H40 H 0.369588 0.826331 0.022269 0.044 Uiso 1 1 calc R U . . .
C41 C 0.3645(2) 0.86423(16) 0.13088(16) 0.0328(6) Uani 1 1 d . . . . .
H41 H 0.436535 0.867855 0.119105 0.039 Uiso 1 1 calc R U . . .
C42 C 0.1794(3) 0.8059(2) 0.0287(2) 0.0560(10) Uani 1 1 d . . . . .
F4 F 0.0919(2) 0.7813(2) 0.05277(14) 0.1305(13) Uani 1 1 d . . . . .
F5 F 0.1651(2) 0.86317(16) -0.02219(14) 0.0952(8) Uani 1 1 d . . . . .
F6 F 0.2476(2) 0.73741(18) -0.0142(2) 0.1347(13) Uani 1 1 d . . . . .
B3 B 0.2692(2) 0.22904(18) 0.14691(17) 0.0237(6) Uani 1 1 d . . . . .
B4 B 0.4315(2) 0.28078(18) 0.21564(17) 0.0251(6) Uani 1 1 d . . . . .
S3 S 0.13313(5) 0.34413(4) 0.18863(4) 0.02455(15) Uani 1 1 d . . . . .
S4 S 0.34921(5) 0.40761(4) 0.27200(4) 0.02824(16) Uani 1 1 d . . . . .
C43 C 0.28380(19) 0.19466(15) 0.22798(14) 0.0223(5) Uani 1 1 d . . . . .
C44 C 0.36067(19) 0.21746(15) 0.25966(14) 0.0234(5) Uani 1 1 d . . . . .
C45 C 0.3702(2) 0.18509(15) 0.33110(14) 0.0250(6) Uani 1 1 d . . . . .
H45 H 0.422724 0.198296 0.351776 0.030 Uiso 1 1 calc R U . . .
C46 C 0.3056(2) 0.13445(15) 0.37258(14) 0.0254(6) Uani 1 1 d . . . . .
H46 H 0.313101 0.114582 0.421288 0.030 Uiso 1 1 calc R U . . .
C47 C 0.2303(2) 0.11313(15) 0.34246(14) 0.0245(5) Uani 1 1 d . . . . .
H47 H 0.185068 0.079220 0.370770 0.029 Uiso 1 1 calc R U . . .
C48 C 0.22113(19) 0.14138(15) 0.27096(14) 0.0233(5) Uani 1 1 d . . . . .
H48 H 0.171037 0.124388 0.250067 0.028 Uiso 1 1 calc R U . . .
C49 C 0.4296(2) 0.30072(15) 0.12798(14) 0.0252(6) Uani 1 1 d . . . . .
C50 C 0.35734(19) 0.27222(15) 0.09496(14) 0.0223(5) Uani 1 1 d . . . . .
C51 C 0.3617(2) 0.28895(16) 0.01777(14) 0.0255(6) Uani 1 1 d . . . . .
H51 H 0.317048 0.267027 -0.005347 0.031 Uiso 1 1 calc R U . . .
C52 C 0.4286(2) 0.33636(17) -0.02634(15) 0.0305(6) Uani 1 1 d . . . . .
H52 H 0.427677 0.348419 -0.077987 0.037 Uiso 1 1 calc R U . . .
C53 C 0.4969(2) 0.36586(18) 0.00623(16) 0.0365(7) Uani 1 1 d . . . . .
H53 H 0.542417 0.399154 -0.022858 0.044 Uiso 1 1 calc R U . . .
C54 C 0.4986(2) 0.34657(17) 0.08141(15) 0.0307(6) Uani 1 1 d . . . . .
H54 H 0.548017 0.364935 0.102098 0.037 Uiso 1 1 calc R U . . .
C55 C 0.20425(19) 0.17894(15) 0.10810(14) 0.0215(5) Uani 1 1 d . . . . .
C56 C 0.0927(2) 0.20502(15) 0.12747(14) 0.0249(6) Uani 1 1 d . . . . .
C57 C 0.0316(2) 0.16114(17) 0.09944(16) 0.0325(6) Uani 1 1 d . . . . .
H57 H -0.043887 0.180382 0.113779 0.039 Uiso 1 1 calc R U . . .
C58 C 0.0833(2) 0.08847(18) 0.04995(17) 0.0373(7) Uani 1 1 d . . . . .
H58 H 0.043173 0.058159 0.029687 0.045 Uiso 1 1 calc R U . . .
C59 C 0.1931(2) 0.06071(17) 0.03049(16) 0.0317(6) Uani 1 1 d . . . . .
H59 H 0.227339 0.010735 -0.002744 0.038 Uiso 1 1 calc R U . . .
C60 C 0.2551(2) 0.10403(16) 0.05830(15) 0.0258(6) Uani 1 1 d . . . . .
C61 C 0.03820(19) 0.28210(16) 0.18451(15) 0.0257(6) Uani 1 1 d . . . . .
H61 H 0.009483 0.261543 0.236268 0.031 Uiso 1 1 calc R U . . .
H61A H -0.021923 0.319174 0.168208 0.031 Uiso 1 1 calc R U . . .
C62 C 0.3741(2) 0.07027(16) 0.03670(16) 0.0314(6) Uani 1 1 d . . . . .
H62 H 0.393319 0.011088 0.014702 0.047 Uiso 1 1 calc R U . . .
H62A H 0.399367 0.070501 0.082725 0.047 Uiso 1 1 calc R U . . .
H62B H 0.407142 0.107215 -0.001422 0.047 Uiso 1 1 calc R U . . .
C63 C 0.1390(2) 0.40769(15) 0.10578(14) 0.0247(6) Uani 1 1 d . . . . .
C64 C 0.1924(2) 0.47338(16) 0.10279(15) 0.0304(6) Uani 1 1 d . . . . .
H64 H 0.215474 0.485952 0.145624 0.036 Uiso 1 1 calc R U . . .
C65 C 0.2113(2) 0.51999(17) 0.03659(16) 0.0324(6) Uani 1 1 d . . . . .
H65 H 0.248796 0.563866 0.033580 0.039 Uiso 1 1 calc R U . . .
C66 C 0.1753(2) 0.50233(16) -0.02552(15) 0.0273(6) Uani 1 1 d . . . . .
C67 C 0.1202(2) 0.43868(16) -0.02107(15) 0.0271(6) Uani 1 1 d . . . . .
H67 H 0.094564 0.427603 -0.063065 0.033 Uiso 1 1 calc R U . . .
C68 C 0.1021(2) 0.39094(16) 0.04460(15) 0.0270(6) Uani 1 1 d . . . . .
H68 H 0.064662 0.347088 0.047440 0.032 Uiso 1 1 calc R U . . .
C69 C 0.2009(2) 0.55089(18) -0.09697(16) 0.0347(7) Uani 1 1 d . . . . .
F7 F 0.30578(14) 0.54276(14) -0.12549(11) 0.0669(6) Uani 1 1 d . . . . .
F8 F 0.15502(15) 0.63651(10) -0.08492(10) 0.0501(5) Uani 1 1 d . . . . .
F9 F 0.16682(14) 0.52593(10) -0.15407(9) 0.0428(4) Uani 1 1 d . . . . .
C70 C 0.5436(2) 0.27692(16) 0.23373(14) 0.0261(6) Uani 1 1 d . . . . .
C71 C 0.5605(2) 0.35265(16) 0.26190(14) 0.0278(6) Uani 1 1 d . . . . .
C72 C 0.6555(2) 0.35345(19) 0.27900(15) 0.0330(7) Uani 1 1 d . . . . .
H72 H 0.664355 0.404736 0.299179 0.040 Uiso 1 1 calc R U . . .
C73 C 0.7366(2) 0.2784(2) 0.26611(16) 0.0371(7) Uani 1 1 d . . . . .
H73 H 0.801318 0.277759 0.278067 0.045 Uiso 1 1 calc R U . . .
C74 C 0.7233(2) 0.20402(18) 0.23571(16) 0.0333(6) Uani 1 1 d . . . . .
H74 H 0.779977 0.153263 0.226082 0.040 Uiso 1 1 calc R U . . .
C75 C 0.6283(2) 0.20229(17) 0.21899(15) 0.0286(6) Uani 1 1 d . . . . .
C76 C 0.4731(2) 0.43472(17) 0.26967(16) 0.0326(6) Uani 1 1 d . . . . .
H76 H 0.492220 0.471298 0.225556 0.039 Uiso 1 1 calc R U . . .
H76A H 0.464653 0.467749 0.317643 0.039 Uiso 1 1 calc R U . . .
C77 C 0.6179(2) 0.12013(17) 0.18457(18) 0.0407(7) Uani 1 1 d . . . . .
H77 H 0.575753 0.090618 0.224785 0.061 Uiso 1 1 calc R U . . .
H77A H 0.688925 0.082021 0.163159 0.061 Uiso 1 1 calc R U . . .
H77B H 0.582474 0.134647 0.143539 0.061 Uiso 1 1 calc R U . . .
C78 C 0.2957(2) 0.39395(16) 0.37204(15) 0.0293(6) Uani 1 1 d . . . . .
C79 C 0.1850(2) 0.41196(18) 0.39861(17) 0.0367(7) Uani 1 1 d . . . . .
H79 H 0.143085 0.434296 0.364597 0.044 Uiso 1 1 calc R U . . .
C80 C 0.1359(2) 0.3977(2) 0.47360(18) 0.0421(7) Uani 1 1 d . . . . .
H80 H 0.060434 0.410399 0.491355 0.051 Uiso 1 1 calc R U . . .
C81 C 0.1971(3) 0.36470(19) 0.52319(17) 0.0403(7) Uani 1 1 d . . . . .
C82 C 0.3080(3) 0.34853(17) 0.49808(16) 0.0377(7) Uani 1 1 d . . . . .
H82 H 0.349525 0.327721 0.532689 0.045 Uiso 1 1 calc R U . . .
C83 C 0.3573(2) 0.36302(17) 0.42228(16) 0.0340(7) Uani 1 1 d . . . . .
H83 H 0.432757 0.351891 0.404784 0.041 Uiso 1 1 calc R U . . .
C84 C 0.1446(3) 0.3417(3) 0.6033(2) 0.0565(10) Uani 1 1 d . . . . .
F10 F 0.1288(5) 0.2641(3) 0.6031(3) 0.078(2) Uani 0.791(8) 1 d . U P A 1
F11 F 0.0428(3) 0.3961(3) 0.63005(18) 0.0743(13) Uani 0.791(8) 1 d . U P A 1
F12 F 0.1935(5) 0.3511(5) 0.6538(4) 0.075(3) Uani 0.791(8) 1 d . U P A 1
F13 F 0.0713(19) 0.311(2) 0.6187(10) 0.118(11) Uani 0.209(8) 1 d . U P A 2
F14 F 0.151(3) 0.383(2) 0.6579(18) 0.126(12) Uani 0.209(8) 1 d . U P A 2
F15 F 0.2223(16) 0.2577(13) 0.6285(11) 0.148(11) Uani 0.209(8) 1 d . U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
B1 C1 1.583(4) . ?
B1 C8 1.592(4) . ?
B1 C13 1.599(4) . ?
S1 C21 1.779(3) . ?
S1 C19 1.812(3) . ?
B2 C2 1.603(4) . ?
B2 C28 1.610(4) . ?
B2 C7 1.611(4) . ?
B2 S2 2.146(3) . ?
S2 C36 1.777(3) . ?
S2 C34 1.813(3) . ?
C1 C6 1.405(3) . ?
C1 C2 1.422(3) . ?
C2 C3 1.412(3) . ?
C3 C4 1.391(4) . ?
C4 C5 1.394(4) . ?
C5 C6 1.385(3) . ?
C7 C8 1.411(3) . ?
C7 C12 1.413(3) . ?
C8 C9 1.408(3) . ?
C9 C10 1.390(4) . ?
C10 C11 1.390(4) . ?
C11 C12 1.396(3) . ?
C13 C14 1.407(3) . ?
C13 C18 1.422(4) . ?
C14 C15 1.397(4) . ?
C14 C19 1.517(4) . ?
C15 C16 1.392(4) . ?
C16 C17 1.382(4) . ?
C17 C18 1.403(4) . ?
C18 C20 1.507(4) . ?
C21 C26 1.391(4) . ?
C21 C22 1.397(4) . ?
C22 C23 1.387(4) . ?
C23 C24 1.396(4) . ?
C24 C25 1.389(4) . ?
C24 C27 1.495(4) . ?
C25 C26 1.402(4) . ?
C27 F1 1.306(4) . ?
C27 F3 1.335(4) . ?
C27 F2 1.354(4) . ?
C28 C33 1.407(4) . ?
C28 C29 1.416(3) . ?
C29 C30 1.391(4) . ?
C29 C34 1.514(4) . ?
C30 C31 1.376(4) . ?
C31 C32 1.392(4) . ?
C32 C33 1.397(4) . ?
C33 C35 1.519(4) . ?
C36 C41 1.393(4) . ?
C36 C37 1.394(4) . ?
C37 C38 1.396(4) . ?
C38 C39 1.390(4) . ?
C39 C40 1.381(4) . ?
C39 C42 1.490(4) . ?
C40 C41 1.396(4) . ?
C42 F4 1.292(4) . ?
C42 F5 1.298(4) . ?
C42 F6 1.342(4) . ?
B3 C50 1.588(4) . ?
B3 C43 1.596(4) . ?
B3 C55 1.611(4) . ?
B3 S3 2.231(3) . ?
B4 C44 1.606(4) . ?
B4 C49 1.612(4) . ?
B4 C70 1.615(4) . ?
B4 S4 2.181(3) . ?
S3 C63 1.781(3) . ?
S3 C61 1.813(2) . ?
S4 C78 1.782(3) . ?
S4 C76 1.812(3) . ?
C43 C48 1.413(3) . ?
C43 C44 1.430(3) . ?
C44 C45 1.404(3) . ?
C45 C46 1.388(3) . ?
C46 C47 1.384(3) . ?
C47 C48 1.384(3) . ?
C49 C54 1.407(3) . ?
C49 C50 1.432(3) . ?
C50 C51 1.400(3) . ?
C51 C52 1.389(3) . ?
C52 C53 1.390(4) . ?
C53 C54 1.389(4) . ?
C55 C56 1.403(3) . ?
C55 C60 1.423(3) . ?
C56 C57 1.395(3) . ?
C56 C61 1.524(3) . ?
C57 C58 1.395(4) . ?
C58 C59 1.382(4) . ?
C59 C60 1.398(3) . ?
C60 C62 1.502(3) . ?
C63 C68 1.384(3) . ?
C63 C64 1.401(3) . ?
C64 C65 1.389(4) . ?
C65 C66 1.396(4) . ?
C66 C67 1.386(3) . ?
C66 C69 1.491(4) . ?
C67 C68 1.391(3) . ?
C69 F7 1.340(3) . ?
C69 F9 1.340(3) . ?
C69 F8 1.352(3) . ?
C70 C75 1.407(4) . ?
C70 C71 1.413(3) . ?
C71 C72 1.398(3) . ?
C71 C76 1.513(4) . ?
C72 C73 1.387(4) . ?
C73 C74 1.389(4) . ?
C74 C75 1.399(4) . ?
C75 C77 1.517(4) . ?
C78 C83 1.394(4) . ?
C78 C79 1.394(4) . ?
C79 C80 1.376(4) . ?
C80 C81 1.387(4) . ?
C81 C82 1.397(4) . ?
C81 C84 1.506(4) . ?
C82 C83 1.390(4) . ?
C84 F13 1.170(15) . ?
C84 F14 1.23(3) . ?
C84 F12 1.292(7) . ?
C84 F10 1.307(5) . ?
C84 F11 1.396(5) . ?
C84 F15 1.626(15) . ?

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
C1 B1 C8 118.5(2) . . ?
C1 B1 C13 119.5(2) . . ?
C8 B1 C13 116.5(2) . . ?
C21 S1 C19 103.56(13) . . ?
C2 B2 C28 115.0(2) . . ?
C2 B2 C7 116.4(2) . . ?
C28 B2 C7 119.5(2) . . ?
C2 B2 S2 101.42(16) . . ?
C28 B2 S2 96.37(16) . . ?
C7 B2 S2 102.60(17) . . ?
C36 S2 C34 103.04(13) . . ?
C36 S2 B2 105.62(11) . . ?
C34 S2 B2 92.55(12) . . ?
C6 C1 C2 118.6(2) . . ?
C6 C1 B1 120.8(2) . . ?
C2 C1 B1 120.6(2) . . ?
C3 C2 C1 118.1(2) . . ?
C3 C2 B2 121.1(2) . . ?
C1 C2 B2 120.8(2) . . ?
C4 C3 C2 121.7(3) . . ?
C3 C4 C5 120.1(2) . . ?
C6 C5 C4 118.9(2) . . ?
C5 C6 C1 122.5(2) . . ?
C8 C7 C12 118.4(2) . . ?
C8 C7 B2 120.8(2) . . ?
C12 C7 B2 120.6(2) . . ?
C9 C8 C7 118.7(2) . . ?
C9 C8 B1 120.9(2) . . ?
C7 C8 B1 120.4(2) . . ?
C10 C9 C8 122.2(2) . . ?
C9 C10 C11 119.3(2) . . ?
C10 C11 C12 119.6(2) . . ?
C11 C12 C7 121.8(2) . . ?
C14 C13 C18 117.7(2) . . ?
C14 C13 B1 121.4(2) . . ?
C18 C13 B1 120.7(2) . . ?
C15 C14 C13 121.9(3) . . ?
C15 C14 C19 120.3(2) . . ?
C13 C14 C19 117.8(2) . . ?
C16 C15 C14 119.4(3) . . ?
C17 C16 C15 119.8(3) . . ?
C16 C17 C18 121.6(3) . . ?
C17 C18 C13 119.4(2) . . ?
C17 C18 C20 119.7(2) . . ?
C13 C18 C20 120.9(2) . . ?
C14 C19 S1 110.81(18) . . ?
C26 C21 C22 120.1(2) . . ?
C26 C21 S1 124.3(2) . . ?
C22 C21 S1 115.6(2) . . ?
C23 C22 C21 120.2(3) . . ?
C22 C23 C24 119.8(3) . . ?
C25 C24 C23 120.3(3) . . ?
C25 C24 C27 120.7(3) . . ?
C23 C24 C27 119.0(3) . . ?
C24 C25 C26 119.9(3) . . ?
C21 C26 C25 119.6(3) . . ?
F1 C27 F3 107.3(3) . . ?
F1 C27 F2 107.6(3) . . ?
F3 C27 F2 103.4(3) . . ?
F1 C27 C24 112.7(3) . . ?
F3 C27 C24 113.5(3) . . ?
F2 C27 C24 111.6(3) . . ?
C33 C28 C29 117.5(2) . . ?
C33 C28 B2 123.2(2) . . ?
C29 C28 B2 119.1(2) . . ?
C30 C29 C28 122.3(3) . . ?
C30 C29 C34 121.4(2) . . ?
C28 C29 C34 116.2(2) . . ?
C31 C30 C29 118.9(3) . . ?
C30 C31 C32 120.5(3) . . ?
C31 C32 C33 121.1(3) . . ?
C32 C33 C28 119.7(2) . . ?
C32 C33 C35 119.8(2) . . ?
C28 C33 C35 120.4(2) . . ?
C29 C34 S2 109.31(17) . . ?
C41 C36 C37 120.1(3) . . ?
C41 C36 S2 123.8(2) . . ?
C37 C36 S2 116.0(2) . . ?
C36 C37 C38 119.7(3) . . ?
C39 C38 C37 120.0(3) . . ?
C40 C39 C38 120.3(3) . . ?
C40 C39 C42 119.4(3) . . ?
C38 C39 C42 120.3(3) . . ?
C39 C40 C41 120.1(3) . . ?
C36 C41 C40 119.8(3) . . ?
F4 C42 F5 106.8(3) . . ?
F4 C42 F6 103.7(3) . . ?
F5 C42 F6 103.0(4) . . ?
F4 C42 C39 115.0(3) . . ?
F5 C42 C39 114.4(3) . . ?
F6 C42 C39 112.6(3) . . ?
C50 B3 C43 117.8(2) . . ?
C50 B3 C55 120.7(2) . . ?
C43 B3 C55 114.9(2) . . ?
C50 B3 S3 101.55(16) . . ?
C43 B3 S3 99.18(16) . . ?
C55 B3 S3 94.87(15) . . ?
C44 B4 C49 116.9(2) . . ?
C44 B4 C70 118.6(2) . . ?
C49 B4 C70 115.1(2) . . ?
C44 B4 S4 104.34(17) . . ?
C49 B4 S4 100.40(16) . . ?
C70 B4 S4 96.07(16) . . ?
C63 S3 C61 103.92(12) . . ?
C63 S3 B3 102.93(11) . . ?
C61 S3 B3 91.28(11) . . ?
C78 S4 C76 102.32(13) . . ?
C78 S4 B4 108.56(12) . . ?
C76 S4 B4 92.49(12) . . ?
C48 C43 C44 117.9(2) . . ?
C48 C43 B3 121.3(2) . . ?
C44 C43 B3 120.8(2) . . ?
C45 C44 C43 118.3(2) . . ?
C45 C44 B4 121.1(2) . . ?
C43 C44 B4 120.6(2) . . ?
C46 C45 C44 122.3(2) . . ?
C47 C46 C45 119.5(2) . . ?
C48 C47 C46 119.8(2) . . ?
C47 C48 C43 122.2(2) . . ?
C54 C49 C50 117.8(2) . . ?
C54 C49 B4 121.3(2) . . ?
C50 C49 B4 120.9(2) . . ?
C51 C50 C49 118.4(2) . . ?
C51 C50 B3 121.2(2) . . ?
C49 C50 B3 120.3(2) . . ?
C52 C51 C50 122.6(2) . . ?
C51 C52 C53 119.0(2) . . ?
C54 C53 C52 119.9(2) . . ?
C53 C54 C49 122.2(2) . . ?
C56 C55 C60 117.5(2) . . ?
C56 C55 B3 119.9(2) . . ?
C60 C55 B3 122.4(2) . . ?
C57 C56 C55 122.7(2) . . ?
C57 C56 C61 120.0(2) . . ?
C55 C56 C61 117.3(2) . . ?
C56 C57 C58 118.8(2) . . ?
C59 C58 C57 119.8(2) . . ?
C58 C59 C60 121.9(2) . . ?
C59 C60 C55 119.3(2) . . ?
C59 C60 C62 119.9(2) . . ?
C55 C60 C62 120.8(2) . . ?
C56 C61 S3 109.72(17) . . ?
C68 C63 C64 120.6(2) . . ?
C68 C63 S3 123.87(19) . . ?
C64 C63 S3 115.31(19) . . ?
C65 C64 C63 119.4(2) . . ?
C64 C65 C66 120.0(2) . . ?
C67 C66 C65 120.1(2) . . ?
C67 C66 C69 121.2(2) . . ?
C65 C66 C69 118.7(2) . . ?
C66 C67 C68 120.3(2) . . ?
C63 C68 C67 119.6(2) . . ?
F7 C69 F9 106.5(2) . . ?
F7 C69 F8 106.7(2) . . ?
F9 C69 F8 105.0(2) . . ?
F7 C69 C66 112.2(2) . . ?
F9 C69 C66 113.6(2) . . ?
F8 C69 C66 112.2(2) . . ?
C75 C70 C71 117.8(2) . . ?
C75 C70 B4 123.0(2) . . ?
C71 C70 B4 119.2(2) . . ?
C72 C71 C70 121.9(3) . . ?
C72 C71 C76 120.8(2) . . ?
C70 C71 C76 117.3(2) . . ?
C73 C72 C71 119.1(2) . . ?
C72 C73 C74 120.0(3) . . ?
C73 C74 C75 121.4(3) . . ?
C74 C75 C70 119.7(2) . . ?
C74 C75 C77 119.6(2) . . ?
C70 C75 C77 120.7(2) . . ?
C71 C76 S4 109.55(17) . . ?
C83 C78 C79 119.8(3) . . ?
C83 C78 S4 124.1(2) . . ?
C79 C78 S4 116.0(2) . . ?
C80 C79 C78 120.6(3) . . ?
C79 C80 C81 119.7(3) . . ?
C80 C81 C82 120.3(3) . . ?
C80 C81 C84 120.1(3) . . ?
C82 C81 C84 119.5(3) . . ?
C83 C82 C81 119.7(3) . . ?
C82 C83 C78 119.7(3) . . ?
F13 C84 F14 113.2(18) . . ?
F12 C84 F10 111.4(5) . . ?
F12 C84 F11 105.3(4) . . ?
F10 C84 F11 104.6(4) . . ?
F13 C84 C81 124.2(9) . . ?
F14 C84 C81 117.6(14) . . ?
F12 C84 C81 114.1(4) . . ?
F10 C84 C81 111.0(4) . . ?
F11 C84 C81 109.9(3) . . ?
F13 C84 F15 93.3(15) . . ?
F14 C84 F15 87.9(15) . . ?
C81 C84 F15 109.6(5) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C8 B1 C1 C6 -169.7(2) . . . . ?
C13 B1 C1 C6 -16.9(4) . . . . ?
C8 B1 C1 C2 11.1(4) . . . . ?
C13 B1 C1 C2 163.9(2) . . . . ?
C6 C1 C2 C3 -1.3(3) . . . . ?
B1 C1 C2 C3 178.0(2) . . . . ?
C6 C1 C2 B2 179.2(2) . . . . ?
B1 C1 C2 B2 -1.6(3) . . . . ?
C28 B2 C2 C3 21.3(3) . . . . ?
C7 B2 C2 C3 168.3(2) . . . . ?
S2 B2 C2 C3 -81.3(2) . . . . ?
C28 B2 C2 C1 -159.1(2) . . . . ?
C7 B2 C2 C1 -12.1(3) . . . . ?
S2 B2 C2 C1 98.3(2) . . . . ?
C1 C2 C3 C4 -0.9(4) . . . . ?
B2 C2 C3 C4 178.7(2) . . . . ?
C2 C3 C4 C5 1.9(4) . . . . ?
C3 C4 C5 C6 -0.8(4) . . . . ?
C4 C5 C6 C1 -1.4(4) . . . . ?
C2 C1 C6 C5 2.4(4) . . . . ?
B1 C1 C6 C5 -176.8(2) . . . . ?
C2 B2 C7 C8 17.5(3) . . . . ?
C28 B2 C7 C8 162.9(2) . . . . ?
S2 B2 C7 C8 -92.2(2) . . . . ?
C2 B2 C7 C12 -167.4(2) . . . . ?
C28 B2 C7 C12 -22.0(4) . . . . ?
S2 B2 C7 C12 82.8(2) . . . . ?
C12 C7 C8 C9 -1.7(3) . . . . ?
B2 C7 C8 C9 173.5(2) . . . . ?
C12 C7 C8 B1 176.3(2) . . . . ?
B2 C7 C8 B1 -8.5(4) . . . . ?
C1 B1 C8 C9 172.2(2) . . . . ?
C13 B1 C8 C9 18.6(4) . . . . ?
C1 B1 C8 C7 -5.8(4) . . . . ?
C13 B1 C8 C7 -159.4(2) . . . . ?
C7 C8 C9 C10 -1.6(4) . . . . ?
B1 C8 C9 C10 -179.6(2) . . . . ?
C8 C9 C10 C11 3.7(4) . . . . ?
C9 C10 C11 C12 -2.4(4) . . . . ?
C10 C11 C12 C7 -0.9(4) . . . . ?
C8 C7 C12 C11 3.0(4) . . . . ?
B2 C7 C12 C11 -172.2(2) . . . . ?
C1 B1 C13 C14 118.0(3) . . . . ?
C8 B1 C13 C14 -88.7(3) . . . . ?
C1 B1 C13 C18 -65.6(3) . . . . ?
C8 B1 C13 C18 87.7(3) . . . . ?
C18 C13 C14 C15 4.5(4) . . . . ?
B1 C13 C14 C15 -179.0(2) . . . . ?
C18 C13 C14 C19 -172.2(2) . . . . ?
B1 C13 C14 C19 4.3(3) . . . . ?
C13 C14 C15 C16 -3.3(4) . . . . ?
C19 C14 C15 C16 173.3(2) . . . . ?
C14 C15 C16 C17 0.2(4) . . . . ?
C15 C16 C17 C18 1.5(4) . . . . ?
C16 C17 C18 C13 -0.2(4) . . . . ?
C16 C17 C18 C20 179.9(2) . . . . ?
C14 C13 C18 C17 -2.7(3) . . . . ?
B1 C13 C18 C17 -179.2(2) . . . . ?
C14 C13 C18 C20 177.1(2) . . . . ?
B1 C13 C18 C20 0.6(4) . . . . ?
C15 C14 C19 S1 156.3(2) . . . . ?
C13 C14 C19 S1 -27.0(3) . . . . ?
C21 S1 C19 C14 -76.5(2) . . . . ?
C19 S1 C21 C26 1.4(3) . . . . ?
C19 S1 C21 C22 178.8(2) . . . . ?
C26 C21 C22 C23 1.0(4) . . . . ?
S1 C21 C22 C23 -176.6(2) . . . . ?
C21 C22 C23 C24 -0.1(4) . . . . ?
C22 C23 C24 C25 -1.0(4) . . . . ?
C22 C23 C24 C27 177.6(3) . . . . ?
C23 C24 C25 C26 1.3(4) . . . . ?
C27 C24 C25 C26 -177.4(3) . . . . ?
C22 C21 C26 C25 -0.8(4) . . . . ?
S1 C21 C26 C25 176.6(2) . . . . ?
C24 C25 C26 C21 -0.4(4) . . . . ?
C25 C24 C27 F1 139.8(3) . . . . ?
C23 C24 C27 F1 -38.9(4) . . . . ?
C25 C24 C27 F3 17.5(4) . . . . ?
C23 C24 C27 F3 -161.2(3) . . . . ?
C25 C24 C27 F2 -98.9(3) . . . . ?
C23 C24 C27 F2 82.4(4) . . . . ?
C2 B2 C28 C33 82.9(3) . . . . ?
C7 B2 C28 C33 -62.9(3) . . . . ?
S2 B2 C28 C33 -171.3(2) . . . . ?
C2 B2 C28 C29 -91.8(3) . . . . ?
C7 B2 C28 C29 122.3(2) . . . . ?
S2 B2 C28 C29 14.0(2) . . . . ?
C33 C28 C29 C30 3.1(4) . . . . ?
B2 C28 C29 C30 178.1(2) . . . . ?
C33 C28 C29 C34 -173.5(2) . . . . ?
B2 C28 C29 C34 1.5(3) . . . . ?
C28 C29 C30 C31 -1.9(4) . . . . ?
C34 C29 C30 C31 174.6(2) . . . . ?
C29 C30 C31 C32 -0.2(4) . . . . ?
C30 C31 C32 C33 0.9(4) . . . . ?
C31 C32 C33 C28 0.5(4) . . . . ?
C31 C32 C33 C35 -179.1(3) . . . . ?
C29 C28 C33 C32 -2.3(4) . . . . ?
B2 C28 C33 C32 -177.2(2) . . . . ?
C29 C28 C33 C35 177.2(2) . . . . ?
B2 C28 C33 C35 2.4(4) . . . . ?
C30 C29 C34 S2 163.4(2) . . . . ?
C28 C29 C34 S2 -20.0(3) . . . . ?
C36 S2 C34 C29 -83.3(2) . . . . ?
B2 S2 C34 C29 23.4(2) . . . . ?
C34 S2 C36 C41 21.5(3) . . . . ?
B2 S2 C36 C41 -74.9(2) . . . . ?
C34 S2 C36 C37 -163.4(2) . . . . ?
B2 S2 C36 C37 100.1(2) . . . . ?
C41 C36 C37 C38 0.9(4) . . . . ?
S2 C36 C37 C38 -174.3(2) . . . . ?
C36 C37 C38 C39 -0.3(4) . . . . ?
C37 C38 C39 C40 -0.6(4) . . . . ?
C37 C38 C39 C42 179.2(3) . . . . ?
C38 C39 C40 C41 0.9(4) . . . . ?
C42 C39 C40 C41 -179.0(3) . . . . ?
C37 C36 C41 C40 -0.7(4) . . . . ?
S2 C36 C41 C40 174.2(2) . . . . ?
C39 C40 C41 C36 -0.2(4) . . . . ?
C40 C39 C42 F4 163.0(3) . . . . ?
C38 C39 C42 F4 -16.8(5) . . . . ?
C40 C39 C42 F5 -72.7(4) . . . . ?
C38 C39 C42 F5 107.4(4) . . . . ?
C40 C39 C42 F6 44.5(4) . . . . ?
C38 C39 C42 F6 -135.3(4) . . . . ?
C50 B3 C43 C48 -167.9(2) . . . . ?
C55 B3 C43 C48 -16.1(3) . . . . ?
S3 B3 C43 C48 83.7(2) . . . . ?
C50 B3 C43 C44 12.5(3) . . . . ?
C55 B3 C43 C44 164.3(2) . . . . ?
S3 B3 C43 C44 -95.9(2) . . . . ?
C48 C43 C44 C45 0.6(3) . . . . ?
B3 C43 C44 C45 -179.8(2) . . . . ?
C48 C43 C44 B4 -177.6(2) . . . . ?
B3 C43 C44 B4 2.0(3) . . . . ?
C49 B4 C44 C45 169.6(2) . . . . ?
C70 B4 C44 C45 24.7(3) . . . . ?
S4 B4 C44 C45 -80.6(2) . . . . ?
C49 B4 C44 C43 -12.3(3) . . . . ?
C70 B4 C44 C43 -157.2(2) . . . . ?
S4 B4 C44 C43 97.5(2) . . . . ?
C43 C44 C45 C46 -2.1(4) . . . . ?
B4 C44 C45 C46 176.1(2) . . . . ?
C44 C45 C46 C47 1.4(4) . . . . ?
C45 C46 C47 C48 0.9(4) . . . . ?
C46 C47 C48 C43 -2.5(4) . . . . ?
C44 C43 C48 C47 1.7(3) . . . . ?
B3 C43 C48 C47 -177.9(2) . . . . ?
C44 B4 C49 C54 -172.1(2) . . . . ?
C70 B4 C49 C54 -26.0(3) . . . . ?
S4 B4 C49 C54 75.8(2) . . . . ?
C44 B4 C49 C50 7.9(3) . . . . ?
C70 B4 C49 C50 154.0(2) . . . . ?
S4 B4 C49 C50 -104.2(2) . . . . ?
C54 C49 C50 C51 2.0(3) . . . . ?
B4 C49 C50 C51 -178.0(2) . . . . ?
C54 C49 C50 B3 -173.5(2) . . . . ?
B4 C49 C50 B3 6.5(3) . . . . ?
C43 B3 C50 C51 167.7(2) . . . . ?
C55 B3 C50 C51 17.5(3) . . . . ?
S3 B3 C50 C51 -85.3(2) . . . . ?
C43 B3 C50 C49 -16.9(3) . . . . ?
C55 B3 C50 C49 -167.0(2) . . . . ?
S3 B3 C50 C49 90.1(2) . . . . ?
C49 C50 C51 C52 -3.9(4) . . . . ?
B3 C50 C51 C52 171.6(2) . . . . ?
C50 C51 C52 C53 2.4(4) . . . . ?
C51 C52 C53 C54 1.0(4) . . . . ?
C52 C53 C54 C49 -2.8(4) . . . . ?
C50 C49 C54 C53 1.2(4) . . . . ?
B4 C49 C54 C53 -178.8(2) . . . . ?
C50 B3 C55 C56 -122.6(3) . . . . ?
C43 B3 C55 C56 86.4(3) . . . . ?
S3 B3 C55 C56 -16.1(2) . . . . ?
C50 B3 C55 C60 62.1(3) . . . . ?
C43 B3 C55 C60 -88.9(3) . . . . ?
S3 B3 C55 C60 168.6(2) . . . . ?
C60 C55 C56 C57 -0.6(4) . . . . ?
B3 C55 C56 C57 -176.1(2) . . . . ?
C60 C55 C56 C61 176.5(2) . . . . ?
B3 C55 C56 C61 1.0(3) . . . . ?
C55 C56 C57 C58 -0.2(4) . . . . ?
C61 C56 C57 C58 -177.2(2) . . . . ?
C56 C57 C58 C59 0.8(4) . . . . ?
C57 C58 C59 C60 -0.8(4) . . . . ?
C58 C59 C60 C55 0.0(4) . . . . ?
C58 C59 C60 C62 178.8(3) . . . . ?
C56 C55 C60 C59 0.7(3) . . . . ?
B3 C55 C60 C59 176.0(2) . . . . ?
C56 C55 C60 C62 -178.1(2) . . . . ?
B3 C55 C60 C62 -2.8(4) . . . . ?
C57 C56 C61 S3 -163.3(2) . . . . ?
C55 C56 C61 S3 19.5(3) . . . . ?
C63 S3 C61 C56 80.13(19) . . . . ?
B3 S3 C61 C56 -23.54(18) . . . . ?
C61 S3 C63 C68 -16.3(2) . . . . ?
B3 S3 C63 C68 78.3(2) . . . . ?
C61 S3 C63 C64 168.81(19) . . . . ?
B3 S3 C63 C64 -96.6(2) . . . . ?
C68 C63 C64 C65 -2.2(4) . . . . ?
S3 C63 C64 C65 172.9(2) . . . . ?
C63 C64 C65 C66 1.3(4) . . . . ?
C64 C65 C66 C67 0.4(4) . . . . ?
C64 C65 C66 C69 -177.4(2) . . . . ?
C65 C66 C67 C68 -1.2(4) . . . . ?
C69 C66 C67 C68 176.5(2) . . . . ?
C64 C63 C68 C67 1.3(4) . . . . ?
S3 C63 C68 C67 -173.32(19) . . . . ?
C66 C67 C68 C63 0.4(4) . . . . ?
C67 C66 C69 F7 -121.7(3) . . . . ?
C65 C66 C69 F7 56.1(3) . . . . ?
C67 C66 C69 F9 -0.8(4) . . . . ?
C65 C66 C69 F9 177.0(2) . . . . ?
C67 C66 C69 F8 118.2(3) . . . . ?
C65 C66 C69 F8 -64.1(3) . . . . ?
C44 B4 C70 C75 61.7(3) . . . . ?
C49 B4 C70 C75 -83.8(3) . . . . ?
S4 B4 C70 C75 171.7(2) . . . . ?
C44 B4 C70 C71 -121.7(3) . . . . ?
C49 B4 C70 C71 92.8(3) . . . . ?
S4 B4 C70 C71 -11.7(3) . . . . ?
C75 C70 C71 C72 -3.5(4) . . . . ?
B4 C70 C71 C72 179.7(2) . . . . ?
C75 C70 C71 C76 173.8(2) . . . . ?
B4 C70 C71 C76 -3.0(3) . . . . ?
C70 C71 C72 C73 1.7(4) . . . . ?
C76 C71 C72 C73 -175.6(2) . . . . ?
C71 C72 C73 C74 0.8(4) . . . . ?
C72 C73 C74 C75 -1.3(4) . . . . ?
C73 C74 C75 C70 -0.6(4) . . . . ?
C73 C74 C75 C77 179.0(2) . . . . ?
C71 C70 C75 C74 2.9(4) . . . . ?
B4 C70 C75 C74 179.6(2) . . . . ?
C71 C70 C75 C77 -176.6(2) . . . . ?
B4 C70 C75 C77 0.0(4) . . . . ?
C72 C71 C76 S4 -162.9(2) . . . . ?
C70 C71 C76 S4 19.7(3) . . . . ?
C78 S4 C76 C71 87.8(2) . . . . ?
B4 S4 C76 C71 -21.8(2) . . . . ?
C76 S4 C78 C83 -32.0(2) . . . . ?
B4 S4 C78 C83 65.0(2) . . . . ?
C76 S4 C78 C79 151.3(2) . . . . ?
B4 S4 C78 C79 -111.8(2) . . . . ?
C83 C78 C79 C80 -1.4(4) . . . . ?
S4 C78 C79 C80 175.4(2) . . . . ?
C78 C79 C80 C81 -0.3(4) . . . . ?
C79 C80 C81 C82 2.1(4) . . . . ?
C79 C80 C81 C84 -174.7(3) . . . . ?
C80 C81 C82 C83 -2.1(4) . . . . ?
C84 C81 C82 C83 174.8(3) . . . . ?
C81 C82 C83 C78 0.3(4) . . . . ?
C79 C78 C83 C82 1.4(4) . . . . ?
S4 C78 C83 C82 -175.16(19) . . . . ?
C80 C81 C84 F13 37(2) . . . . ?
C82 C81 C84 F13 -140(2) . . . . ?
C80 C81 C84 F14 -116(2) . . . . ?
C82 C81 C84 F14 67(2) . . . . ?
C80 C81 C84 F12 -149.1(5) . . . . ?
C82 C81 C84 F12 34.1(6) . . . . ?
C80 C81 C84 F10 84.0(5) . . . . ?
C82 C81 C84 F10 -92.8(5) . . . . ?
C80 C81 C84 F11 -31.2(4) . . . . ?
C82 C81 C84 F11 152.0(3) . . . . ?
C80 C81 C84 F15 145.5(13) . . . . ?
C82 C81 C84 F15 -31.3(13) . . . . ?

_refine_diff_density_max         0.796
_refine_diff_density_min         -0.635
_refine_diff_density_rms         0.066

