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

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

data_5BTH5
_database_code_depnum_ccdc_archive 'CCDC 2536219'
loop_
_audit_author_name
_audit_author_address
'Peter Mueller'
;MIT
United States of America
;
_audit_update_record             
;
2026-03-08 deposited with the CCDC.	2026-06-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C42 H26 O4 S2'
_chemical_formula_weight         658.75

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   11.5509(18)
_cell_length_b                   15.346(3)
_cell_length_c                   8.6788(13)
_cell_angle_alpha                90
_cell_angle_beta                 96.009(7)
_cell_angle_gamma                90
_cell_volume                     1529.9(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9123
_cell_measurement_theta_min      2.65
_cell_measurement_theta_max      30.17

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.430
_exptl_crystal_F_000             684
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.310
_exptl_crystal_size_min          0.140
_exptl_absorpt_coefficient_mu    0.221
_shelx_estimated_absorpt_T_min   0.933
_shelx_estimated_absorpt_T_max   0.970
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6766
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2009)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube, Triumph monochromator'
_diffrn_measurement_device_type  'Bruker Photon 2 CPAD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 7.4
_diffrn_reflns_number            68779
_diffrn_reflns_av_unetI/netI     0.0254
_diffrn_reflns_av_R_equivalents  0.0708
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         2.655
_diffrn_reflns_theta_max         28.277
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             3804
_reflns_number_gt                2801
_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       'APEX2 v2011.4.0 (Bruker-AXS, 2011)'
_computing_cell_refinement       'SAINT 7.46A (Bruker-AXS, 2011)'
_computing_data_reduction        'SAINT 7.46A (Bruker-AXS, 2011)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
; 
 'Bruker D8 three-circle diffractometer, Bruker Photon 2 CPAD detector' 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1258P)²+2.3051P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_extinction_coef       0.032(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         3804
_refine_ls_number_parameters     297
_refine_ls_number_restraints     550
_refine_ls_R_factor_all          0.1179
_refine_ls_R_factor_gt           0.0814
_refine_ls_wR_factor_ref         0.2655
_refine_ls_wR_factor_gt          0.2133
_refine_ls_goodness_of_fit_ref   1.197
_refine_ls_restrained_S_all      1.120
_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
O1 O 1.16381(19) 0.69254(14) 0.9193(2) 0.0313(5) Uani 1 1 d . . . . .
O2 O 1.0164(2) 0.68748(18) 0.7300(3) 0.0519(8) Uani 1 1 d . . . . .
C5 C 1.0781(2) 0.55749(18) 1.0741(3) 0.0262(6) Uani 1 1 d . . . . .
H5 H 1.132456 0.597296 1.124761 0.031 Uiso 1 1 calc R U . . .
C11 C 1.0681(3) 0.6561(2) 0.8444(3) 0.0300(6) Uani 1 1 d . . . . .
C21 C 1.1995(3) 0.7728(2) 0.8512(4) 0.0356(7) Uani 1 1 d . . . . .
H21A H 1.146599 0.820567 0.875020 0.043 Uiso 1 1 calc R U . . .
H21B H 1.194963 0.766430 0.737248 0.043 Uiso 1 1 calc R U . . .
C22 C 1.3223(3) 0.7948(2) 0.9146(3) 0.0308(7) Uani 1 1 d . . . . .
C23 C 1.3710(3) 0.8710(2) 0.8618(4) 0.0366(7) Uani 1 1 d . . . . .
H23 H 1.325925 0.907216 0.789826 0.044 Uiso 1 1 calc R U . . .
C24 C 1.4845(3) 0.8944(2) 0.9131(4) 0.0365(7) Uani 1 1 d . . . . .
H24 H 1.517279 0.945640 0.874135 0.044 Uiso 1 1 calc R U . . .
C25 C 1.5499(3) 0.8435(2) 1.0208(4) 0.0375(7) Uani 1 1 d . . . . .
H25 H 1.627303 0.860062 1.056925 0.045 Uiso 1 1 calc R U . . .
C26 C 1.5020(3) 0.7677(2) 1.0763(4) 0.0388(8) Uani 1 1 d . . . . .
H26 H 1.546403 0.732673 1.150929 0.047 Uiso 1 1 calc R U . . .
C27 C 1.3886(3) 0.7435(2) 1.0217(4) 0.0336(7) Uani 1 1 d . . . . .
H27 H 1.356556 0.691435 1.058366 0.040 Uiso 1 1 calc R U . . .
C4 C 1.0331(2) 0.57474(18) 0.9217(3) 0.0247(6) Uani 1 1 d . . . . .
C3 C 0.9535(2) 0.51598(18) 0.8446(3) 0.0250(6) Uani 1 1 d D U . . .
C2 C 0.9044(2) 0.52703(18) 0.6828(3) 0.0269(6) Uani 1 1 d D U . . .
C1 C 0.8656(17) 0.5286(12) 0.5541(10) 0.030(2) Uani 0.772(3) 1 d D U P A 1
C41 C 0.8119(4) 0.5364(3) 0.3957(4) 0.0270(8) Uani 0.772(3) 1 d D U P A 1
C42 C 0.7365(4) 0.4719(3) 0.3271(5) 0.0296(8) Uani 0.772(3) 1 d D U P A 1
H42 H 0.721825 0.421300 0.385176 0.036 Uiso 0.772(3) 1 calc R U P A 1
C43 C 0.6834(3) 0.4802(3) 0.1780(4) 0.0292(8) Uani 0.772(3) 1 d D U P A 1
H43 H 0.631006 0.437139 0.133685 0.035 Uiso 0.772(3) 1 calc R U P A 1
C44 C 0.7092(4) 0.5543(3) 0.0941(5) 0.0288(9) Uani 0.772(3) 1 d D U P A 1
C45 C 0.7867(4) 0.6197(3) 0.1575(5) 0.0258(8) Uani 0.772(3) 1 d D U P A 1
C46 C 0.8378(4) 0.6090(3) 0.3093(5) 0.0280(8) Uani 0.772(3) 1 d D U P A 1
H46 H 0.890733 0.651668 0.354048 0.034 Uiso 0.772(3) 1 calc R U P A 1
C47 C 0.8005(3) 0.6875(3) 0.0470(4) 0.0309(8) Uani 0.772(3) 1 d D U P A 1
H47 H 0.849948 0.736497 0.067970 0.037 Uiso 0.772(3) 1 calc R U P A 1
C48 C 0.7368(7) 0.6746(4) -0.0881(8) 0.0346(14) Uani 0.772(3) 1 d D U P A 1
H48 H 0.736192 0.713786 -0.172951 0.042 Uiso 0.772(3) 1 calc R U P A 1
S1 S 0.65467(12) 0.57944(8) -0.09473(13) 0.0328(4) Uani 0.772(3) 1 d D U P A 1
C1A C 0.859(6) 0.536(4) 0.558(4) 0.030(2) Uani 0.228(3) 1 d D U P A 2
C41A C 0.8325(15) 0.5622(10) 0.3971(12) 0.0270(8) Uani 0.228(3) 1 d D U P A 2
C42A C 0.8801(12) 0.6393(8) 0.3419(13) 0.032(2) Uani 0.228(3) 1 d D U P A 2
H42A H 0.935212 0.671434 0.408077 0.038 Uiso 0.228(3) 1 calc R U P A 2
C43A C 0.8480(11) 0.6689(8) 0.1940(12) 0.037(3) Uani 0.228(3) 1 d D U P A 2
H43A H 0.878836 0.721480 0.157425 0.044 Uiso 0.228(3) 1 calc R U P A 2
C44A C 0.7687(13) 0.6188(9) 0.0997(12) 0.032(3) Uani 0.228(3) 1 d D U P A 2
C45A C 0.7133(12) 0.5439(9) 0.1538(12) 0.030(3) Uani 0.228(3) 1 d D U P A 2
C46A C 0.7523(11) 0.5138(9) 0.3027(12) 0.031(2) Uani 0.228(3) 1 d D U P A 2
H46A H 0.723818 0.460364 0.338928 0.037 Uiso 0.228(3) 1 calc R U P A 2
C47A C 0.6354(11) 0.5051(8) 0.0341(12) 0.036(3) Uani 0.228(3) 1 d D U P A 2
H47A H 0.594669 0.452147 0.046381 0.043 Uiso 0.228(3) 1 calc R U P A 2
C48A C 0.6262(17) 0.5512(10) -0.0961(16) 0.043(4) Uani 0.228(3) 1 d D U P A 2
H48A H 0.576012 0.534934 -0.185221 0.052 Uiso 0.228(3) 1 calc R U P A 2
S1A S 0.7139(6) 0.6441(4) -0.0903(6) 0.0368(15) Uani 0.228(3) 1 d 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
O1 C11 1.344(4) . ?
O1 C21 1.445(3) . ?
O2 C11 1.204(4) . ?
C5 C4 1.395(4) . ?
C5 C3 1.398(4) 3_767 ?
C5 H5 0.9500 . ?
C11 C4 1.493(4) . ?
C21 C22 1.504(4) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C27 1.385(4) . ?
C22 C23 1.396(4) . ?
C23 C24 1.387(5) . ?
C23 H23 0.9500 . ?
C24 C25 1.381(5) . ?
C24 H24 0.9500 . ?
C25 C26 1.396(5) . ?
C25 H25 0.9500 . ?
C26 C27 1.395(5) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C4 C3 1.406(4) . ?
C3 C2 1.468(4) . ?
C2 C1A 1.159(9) . ?
C2 C1 1.159(5) . ?
C1 C41 1.453(5) . ?
C41 C46 1.393(5) . ?
C41 C42 1.409(5) . ?
C42 C43 1.379(5) . ?
C42 H42 0.9500 . ?
C43 C44 1.398(6) . ?
C43 H43 0.9500 . ?
C44 C45 1.417(5) . ?
C44 S1 1.736(5) . ?
C45 C46 1.396(6) . ?
C45 C47 1.436(5) . ?
C46 H46 0.9500 . ?
C47 C48 1.332(8) . ?
C47 H47 0.9500 . ?
C48 S1 1.739(6) . ?
C48 H48 0.9500 . ?
C1A C41A 1.456(9) . ?
C41A C46A 1.386(9) . ?
C41A C42A 1.410(9) . ?
C42A C43A 1.375(10) . ?
C42A H42A 0.9500 . ?
C43A C44A 1.394(10) . ?
C43A H43A 0.9500 . ?
C44A C45A 1.419(9) . ?
C44A S1A 1.746(9) . ?
C45A C46A 1.402(10) . ?
C45A C47A 1.431(9) . ?
C46A H46A 0.9500 . ?
C47A C48A 1.328(11) . ?
C47A H47A 0.9500 . ?
C48A S1A 1.747(11) . ?
C48A H48A 0.9500 . ?

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
C11 O1 C21 114.4(2) . . ?
C4 C5 C3 122.7(3) . 3_767 ?
C4 C5 H5 118.7 . . ?
C3 C5 H5 118.7 3_767 . ?
O2 C11 O1 122.9(3) . . ?
O2 C11 C4 124.8(3) . . ?
O1 C11 C4 112.2(2) . . ?
O1 C21 C22 109.9(2) . . ?
O1 C21 H21A 109.7 . . ?
C22 C21 H21A 109.7 . . ?
O1 C21 H21B 109.7 . . ?
C22 C21 H21B 109.7 . . ?
H21A C21 H21B 108.2 . . ?
C27 C22 C23 118.8(3) . . ?
C27 C22 C21 123.5(3) . . ?
C23 C22 C21 117.7(3) . . ?
C24 C23 C22 120.8(3) . . ?
C24 C23 H23 119.6 . . ?
C22 C23 H23 119.6 . . ?
C25 C24 C23 120.2(3) . . ?
C25 C24 H24 119.9 . . ?
C23 C24 H24 119.9 . . ?
C24 C25 C26 119.7(3) . . ?
C24 C25 H25 120.1 . . ?
C26 C25 H25 120.1 . . ?
C27 C26 C25 119.8(3) . . ?
C27 C26 H26 120.1 . . ?
C25 C26 H26 120.1 . . ?
C22 C27 C26 120.7(3) . . ?
C22 C27 H27 119.7 . . ?
C26 C27 H27 119.7 . . ?
C5 C4 C3 119.3(3) . . ?
C5 C4 C11 119.5(3) . . ?
C3 C4 C11 121.1(3) . . ?
C5 C3 C4 118.0(3) 3_767 . ?
C5 C3 C2 118.7(3) 3_767 . ?
C4 C3 C2 123.3(3) . . ?
C1A C2 C3 176(4) . . ?
C1 C2 C3 174.6(10) . . ?
C2 C1 C41 176(2) . . ?
C46 C41 C42 119.6(4) . . ?
C46 C41 C1 118.7(6) . . ?
C42 C41 C1 121.7(6) . . ?
C43 C42 C41 121.7(4) . . ?
C43 C42 H42 119.2 . . ?
C41 C42 H42 119.2 . . ?
C42 C43 C44 117.8(4) . . ?
C42 C43 H43 121.1 . . ?
C44 C43 H43 121.1 . . ?
C43 C44 C45 122.3(4) . . ?
C43 C44 S1 126.6(3) . . ?
C45 C44 S1 111.2(3) . . ?
C46 C45 C44 118.1(4) . . ?
C46 C45 C47 130.5(4) . . ?
C44 C45 C47 111.3(3) . . ?
C41 C46 C45 120.5(4) . . ?
C41 C46 H46 119.7 . . ?
C45 C46 H46 119.7 . . ?
C48 C47 C45 113.0(4) . . ?
C48 C47 H47 123.5 . . ?
C45 C47 H47 123.5 . . ?
C47 C48 S1 113.8(5) . . ?
C47 C48 H48 123.1 . . ?
S1 C48 H48 123.1 . . ?
C44 S1 C48 90.7(3) . . ?
C2 C1A C41A 163(4) . . ?
C46A C41A C42A 120.6(9) . . ?
C46A C41A C1A 118.7(14) . . ?
C42A C41A C1A 120.5(16) . . ?
C43A C42A C41A 121.2(10) . . ?
C43A C42A H42A 119.4 . . ?
C41A C42A H42A 119.4 . . ?
C42A C43A C44A 117.5(9) . . ?
C42A C43A H43A 121.2 . . ?
C44A C43A H43A 121.2 . . ?
C43A C44A C45A 122.9(8) . . ?
C43A C44A S1A 125.6(8) . . ?
C45A C44A S1A 111.2(6) . . ?
C46A C45A C44A 117.3(8) . . ?
C46A C45A C47A 130.5(10) . . ?
C44A C45A C47A 111.6(7) . . ?
C41A C46A C45A 120.0(9) . . ?
C41A C46A H46A 120.0 . . ?
C45A C46A H46A 120.0 . . ?
C48A C47A C45A 112.6(9) . . ?
C48A C47A H47A 123.7 . . ?
C45A C47A H47A 123.7 . . ?
C47A C48A S1A 114.6(9) . . ?
C47A C48A H48A 122.7 . . ?
S1A C48A H48A 122.7 . . ?
C44A S1A C48A 89.9(6) . . ?

_refine_diff_density_max         0.685
_refine_diff_density_min         -0.492
_refine_diff_density_rms         0.095

####################################################################### 
# 
# 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_5btf3bl
_database_code_depnum_ccdc_archive 'CCDC 2536220'
loop_
_audit_author_name
_audit_author_address
'Peter Mueller'
;MIT
United States of America
;
_audit_update_record             
;
2026-03-08 deposited with the CCDC.	2026-06-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C42 H20 F6 O4 S2'
_chemical_formula_weight         766.70

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'
O O 0.0106 0.0060 '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      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                   5.5255(3)
_cell_length_b                   14.5551(9)
_cell_length_c                   20.8809(12)
_cell_angle_alpha                90
_cell_angle_beta                 90.282(3)
_cell_angle_gamma                90
_cell_volume                     1679.31(17)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9989
_cell_measurement_theta_min      2.80
_cell_measurement_theta_max      27.09

_exptl_crystal_description       blade
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.516
_exptl_crystal_F_000             780
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.345
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.095
_exptl_absorpt_coefficient_mu    0.238
_shelx_estimated_absorpt_T_min   0.922
_shelx_estimated_absorpt_T_max   0.978
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7137
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2009)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube, Triumph monochromator'
_diffrn_measurement_device_type  'Bruker Photon 2 CPAD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 7.4
_diffrn_reflns_number            40254
_diffrn_reflns_av_unetI/netI     0.0171
_diffrn_reflns_av_R_equivalents  0.0437
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.401
_diffrn_reflns_theta_max         25.677
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             3180
_reflns_number_gt                2442
_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       'APEX2 v2011.4.0 (Bruker-AXS, 2011)'
_computing_cell_refinement       'SAINT 7.46A (Bruker-AXS, 2011)'
_computing_data_reduction        'SAINT 7.46A (Bruker-AXS, 2011)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
; 
 'Bruker D8 three-circle diffractometer, Bruker Photon 2 CPAD detector' 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0596P)²+2.6559P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_extinction_coef       0.020(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         3180
_refine_ls_number_parameters     245
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0829
_refine_ls_R_factor_gt           0.0566
_refine_ls_wR_factor_ref         0.1613
_refine_ls_wR_factor_gt          0.1289
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_restrained_S_all      1.092
_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
S1 S 1.13090(16) 0.73309(8) 0.16805(4) 0.0601(3) Uani 1 1 d . . . . .
F1 F 0.1731(4) 0.09873(16) 0.48742(10) 0.0683(6) Uani 1 1 d . . . . .
F2 F 0.4673(4) -0.05294(16) 0.66879(13) 0.0779(8) Uani 1 1 d . . . . .
F3 F 0.8789(4) 0.20254(14) 0.58917(12) 0.0643(6) Uani 1 1 d . . . . .
O1 O 0.3660(4) 0.29571(14) 0.49954(10) 0.0459(6) Uani 1 1 d . . . . .
O2 O 0.5466(4) 0.38838(15) 0.42866(10) 0.0443(5) Uani 1 1 d . . . . .
C1 C 0.4516(5) 0.5900(2) 0.36243(13) 0.0399(7) Uani 1 1 d . . . . .
C2 C 0.3248(5) 0.5551(2) 0.40205(13) 0.0365(6) Uani 1 1 d . . . . .
C3 C 0.1633(5) 0.52411(19) 0.45107(12) 0.0342(6) Uani 1 1 d . . . . .
C4 C 0.1895(5) 0.44017(19) 0.48392(12) 0.0334(6) Uani 1 1 d . . . . .
C5 C 0.0276(5) 0.4177(2) 0.53214(12) 0.0353(6) Uani 1 1 d . . . . .
H5 H 0.047217 0.361251 0.554370 0.042 Uiso 1 1 calc R U . . .
C11 C 0.3872(5) 0.37470(19) 0.46682(13) 0.0359(6) Uani 1 1 d . . . . .
C21 C 0.5498(7) 0.2277(2) 0.48615(16) 0.0498(8) Uani 1 1 d . . . . .
H21A H 0.712619 0.255953 0.488183 0.060 Uiso 1 1 calc R U . . .
H21B H 0.525418 0.201689 0.442787 0.060 Uiso 1 1 calc R U . . .
C22 C 0.5277(6) 0.1540(2) 0.53556(15) 0.0450(8) Uani 1 1 d . . . . .
C23 C 0.3387(7) 0.0910(2) 0.53490(16) 0.0495(8) Uani 1 1 d . . . . .
C24 C 0.3114(6) 0.0214(2) 0.57854(17) 0.0515(9) Uani 1 1 d . . . . .
H24 H 0.179734 -0.020438 0.576387 0.062 Uiso 1 1 calc R U . . .
C25 C 0.4850(6) 0.0158(2) 0.62541(19) 0.0553(9) Uani 1 1 d . . . . .
C26 C 0.6778(6) 0.0748(2) 0.63067(19) 0.0554(9) Uani 1 1 d . . . . .
H26 H 0.795014 0.069055 0.663876 0.066 Uiso 1 1 calc R U . . .
C27 C 0.6913(6) 0.1430(2) 0.58475(17) 0.0475(8) Uani 1 1 d . . . . .
C41 C 0.6175(5) 0.6240(2) 0.31578(13) 0.0377(7) Uani 1 1 d . . . . .
C42 C 0.8153(6) 0.5682(2) 0.29836(16) 0.0480(8) Uani 1 1 d . . . . .
H42 H 0.833947 0.509537 0.317665 0.058 Uiso 1 1 calc R U . . .
C43 C 0.9815(6) 0.5972(3) 0.25401(17) 0.0518(8) Uani 1 1 d . . . . .
H43 H 1.115233 0.559513 0.242887 0.062 Uiso 1 1 calc R U . . .
C44 C 0.9498(5) 0.6830(2) 0.22572(14) 0.0439(7) Uani 1 1 d . . . . .
C45 C 0.7546(5) 0.7401(2) 0.24229(14) 0.0398(7) Uani 1 1 d . . . . .
C46 C 0.5878(5) 0.7096(2) 0.28788(14) 0.0400(7) Uani 1 1 d . . . . .
H46 H 0.455060 0.747356 0.299598 0.048 Uiso 1 1 calc R U . . .
C47 C 0.7590(7) 0.8244(2) 0.20669(16) 0.0513(8) Uani 1 1 d . . . . .
H47 H 0.642182 0.871851 0.211132 0.062 Uiso 1 1 calc R U . . .
C48 C 0.9485(7) 0.8286(3) 0.16612(16) 0.0564(9) Uani 1 1 d . . . . .
H48 H 0.978048 0.879742 0.138993 0.068 Uiso 1 1 calc R U . . .


_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 C48 1.718(4) . ?
S1 C44 1.731(3) . ?
F1 C23 1.351(4) . ?
F2 C25 1.353(4) . ?
F3 C27 1.353(4) . ?
O1 C11 1.343(3) . ?
O1 C21 1.446(4) . ?
O2 C11 1.207(3) . ?
C1 C2 1.200(4) . ?
C1 C41 1.429(4) . ?
C2 C3 1.434(4) . ?
C3 C5 1.399(4) 3_566 ?
C3 C4 1.408(4) . ?
C4 C5 1.389(4) . ?
C4 C11 1.494(4) . ?
C5 H5 0.9500 . ?
C21 C22 1.494(4) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C27 1.374(5) . ?
C22 C23 1.390(5) . ?
C23 C24 1.371(5) . ?
C24 C25 1.369(5) . ?
C24 H24 0.9500 . ?
C25 C26 1.372(5) . ?
C26 C27 1.383(5) . ?
C26 H26 0.9500 . ?
C41 C46 1.384(4) . ?
C41 C42 1.410(4) . ?
C42 C43 1.374(4) . ?
C42 H42 0.9500 . ?
C43 C44 1.391(5) . ?
C43 H43 0.9500 . ?
C44 C45 1.407(5) . ?
C45 C46 1.400(4) . ?
C45 C47 1.435(4) . ?
C46 H46 0.9500 . ?
C47 C48 1.351(5) . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?

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
C48 S1 C44 90.93(16) . . ?
C11 O1 C21 115.1(2) . . ?
C2 C1 C41 174.5(3) . . ?
C1 C2 C3 173.3(3) . . ?
C5 C3 C4 118.6(2) 3_566 . ?
C5 C3 C2 117.5(3) 3_566 . ?
C4 C3 C2 123.9(3) . . ?
C5 C4 C3 119.5(3) . . ?
C5 C4 C11 119.8(3) . . ?
C3 C4 C11 120.7(2) . . ?
C4 C5 C3 121.9(3) . 3_566 ?
C4 C5 H5 119.0 . . ?
C3 C5 H5 119.0 3_566 . ?
O2 C11 O1 122.9(3) . . ?
O2 C11 C4 126.1(3) . . ?
O1 C11 C4 111.0(2) . . ?
O1 C21 C22 107.4(2) . . ?
O1 C21 H21A 110.2 . . ?
C22 C21 H21A 110.2 . . ?
O1 C21 H21B 110.2 . . ?
C22 C21 H21B 110.2 . . ?
H21A C21 H21B 108.5 . . ?
C27 C22 C23 115.0(3) . . ?
C27 C22 C21 123.0(3) . . ?
C23 C22 C21 122.1(3) . . ?
F1 C23 C24 118.2(3) . . ?
F1 C23 C22 117.3(3) . . ?
C24 C23 C22 124.5(4) . . ?
C25 C24 C23 116.1(3) . . ?
C25 C24 H24 121.9 . . ?
C23 C24 H24 121.9 . . ?
F2 C25 C24 118.0(3) . . ?
F2 C25 C26 117.9(4) . . ?
C24 C25 C26 124.1(3) . . ?
C25 C26 C27 116.0(4) . . ?
C25 C26 H26 122.0 . . ?
C27 C26 H26 122.0 . . ?
F3 C27 C22 118.5(3) . . ?
F3 C27 C26 117.2(3) . . ?
C22 C27 C26 124.3(3) . . ?
C46 C41 C42 120.0(3) . . ?
C46 C41 C1 121.5(3) . . ?
C42 C41 C1 118.5(3) . . ?
C43 C42 C41 121.2(3) . . ?
C43 C42 H42 119.4 . . ?
C41 C42 H42 119.4 . . ?
C42 C43 C44 118.6(3) . . ?
C42 C43 H43 120.7 . . ?
C44 C43 H43 120.7 . . ?
C43 C44 C45 121.4(3) . . ?
C43 C44 S1 127.0(3) . . ?
C45 C44 S1 111.6(2) . . ?
C46 C45 C44 119.1(3) . . ?
C46 C45 C47 129.6(3) . . ?
C44 C45 C47 111.3(3) . . ?
C41 C46 C45 119.7(3) . . ?
C41 C46 H46 120.2 . . ?
C45 C46 H46 120.2 . . ?
C48 C47 C45 112.3(3) . . ?
C48 C47 H47 123.9 . . ?
C45 C47 H47 123.9 . . ?
C47 C48 S1 113.9(3) . . ?
C47 C48 H48 123.0 . . ?
S1 C48 H48 123.0 . . ?

_refine_diff_density_max         0.409
_refine_diff_density_min         -0.536
_refine_diff_density_rms         0.065

####################################################################### 
# 
# 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_5btf3gr
_database_code_depnum_ccdc_archive 'CCDC 2536223'
loop_
_audit_author_name
_audit_author_address
'Peter Mueller'
;MIT
United States of America
;
_audit_update_record             
;
2026-03-08 deposited with the CCDC.	2026-06-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C42 H20 F6 O4 S2'
_chemical_formula_weight         766.70

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'
O O 0.0106 0.0060 '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      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   26.4994(17)
_cell_length_b                   9.1903(6)
_cell_length_c                   17.2983(10)
_cell_angle_alpha                90
_cell_angle_beta                 127.388(2)
_cell_angle_gamma                90
_cell_volume                     3347.2(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9624
_cell_measurement_theta_min      2.96
_cell_measurement_theta_max      30.52

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.521
_exptl_crystal_F_000             1560
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.345
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.090
_exptl_absorpt_coefficient_mu    0.239
_shelx_estimated_absorpt_T_min   0.922
_shelx_estimated_absorpt_T_max   0.979
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7126
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2009)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube, Triumph monochromator'
_diffrn_measurement_device_type  'Bruker Photon 2 CPAD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 7.4
_diffrn_reflns_number            92076
_diffrn_reflns_av_unetI/netI     0.0094
_diffrn_reflns_av_R_equivalents  0.0239
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.418
_diffrn_reflns_theta_max         30.531
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.985
_reflns_number_total             5050
_reflns_number_gt                4584
_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       'APEX2 v2011.4.0 (Bruker-AXS, 2011)'
_computing_cell_refinement       'SAINT 7.46A (Bruker-AXS, 2011)'
_computing_data_reduction        'SAINT 7.46A (Bruker-AXS, 2011)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
; 
 'Bruker D8 three-circle diffractometer, Bruker Photon 2 CPAD detector' 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0444P)²+3.0134P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5050
_refine_ls_number_parameters     244
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0387
_refine_ls_R_factor_gt           0.0343
_refine_ls_wR_factor_ref         0.0934
_refine_ls_wR_factor_gt          0.0887
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.034
_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 0.33073(2) 0.15743(3) 0.31034(2) 0.02735(8) Uani 1 1 d . . . . .
F1 F 0.45121(4) 0.64964(9) 0.76358(6) 0.04058(19) Uani 1 1 d . . . . .
F2 F 0.29847(4) 0.55794(10) 0.43163(5) 0.0442(2) Uani 1 1 d . . . . .
F3 F 0.28505(4) 0.32600(9) 0.65963(6) 0.03789(18) Uani 1 1 d . . . . .
O1 O 0.42232(4) 0.32683(8) 0.84945(5) 0.02589(17) Uani 1 1 d . . . . .
O2 O 0.44569(5) 0.36844(10) 0.99533(6) 0.0344(2) Uani 1 1 d . . . . .
C1 C 0.47103(4) 0.04004(10) 0.90175(6) 0.01635(16) Uani 1 1 d . . . . .
C2 C 0.44378(4) 0.06901(11) 0.80200(7) 0.01830(17) Uani 1 1 d . . . . .
C3 C 0.42436(4) 0.08281(11) 0.71902(7) 0.01923(17) Uani 1 1 d . . . . .
C4 C 0.47319(4) 0.13879(10) 0.96623(6) 0.01640(16) Uani 1 1 d . . . . .
C5 C 0.50182(4) 0.09744(10) 1.06218(6) 0.01738(17) Uani 1 1 d . . . . .
H5 H 0.502932 0.165206 1.104667 0.021 Uiso 1 1 calc R U . . .
C11 C 0.44608(5) 0.28882(11) 0.94010(7) 0.01944(17) Uani 1 1 d . . . . .
C21 C 0.39236(6) 0.46900(12) 0.81955(8) 0.0273(2) Uani 1 1 d . . . . .
H21A H 0.423529 0.545710 0.861786 0.033 Uiso 1 1 calc R U . . .
H21B H 0.356962 0.473316 0.824221 0.033 Uiso 1 1 calc R U . . .
C22 C 0.36798(5) 0.49071(11) 0.71638(7) 0.02113(18) Uani 1 1 d . . . . .
C23 C 0.39773(5) 0.58172(11) 0.69144(7) 0.0237(2) Uani 1 1 d . . . . .
C24 C 0.37622(6) 0.60608(12) 0.59696(8) 0.0266(2) Uani 1 1 d . . . . .
H24 H 0.398298 0.667827 0.582603 0.032 Uiso 1 1 calc R U . . .
C25 C 0.32118(6) 0.53603(12) 0.52514(7) 0.0275(2) Uani 1 1 d . . . . .
C26 C 0.28847(5) 0.44240(13) 0.54250(8) 0.0283(2) Uani 1 1 d . . . . .
H26 H 0.250588 0.395196 0.491110 0.034 Uiso 1 1 calc R U . . .
C27 C 0.31395(5) 0.42106(11) 0.63903(8) 0.0241(2) Uani 1 1 d . . . . .
C41 C 0.40232(4) 0.10543(10) 0.62088(6) 0.01730(17) Uani 1 1 d . . . . .
C42 C 0.41564(5) 0.23781(11) 0.59531(7) 0.01954(17) Uani 1 1 d . . . . .
H42 H 0.439070 0.310980 0.643401 0.023 Uiso 1 1 calc R U . . .
C43 C 0.39516(5) 0.26305(11) 0.50138(7) 0.02099(18) Uani 1 1 d . . . . .
H43 H 0.403955 0.352802 0.484501 0.025 Uiso 1 1 calc R U . . .
C44 C 0.36125(5) 0.15338(11) 0.43196(6) 0.01924(18) Uani 1 1 d . . . . .
C45 C 0.34818(5) 0.01932(11) 0.45594(6) 0.01985(18) Uani 1 1 d . . . . .
C46 C 0.36869(5) -0.00332(11) 0.55130(7) 0.01957(18) Uani 1 1 d . . . . .
H46 H 0.359657 -0.092583 0.568312 0.023 Uiso 1 1 calc R U . . .
C47 C 0.31410(5) -0.07778(13) 0.37397(7) 0.0277(2) Uani 1 1 d . . . . .
H47 H 0.301390 -0.173253 0.376427 0.033 Uiso 1 1 calc R U . . .
C48 C 0.30216(6) -0.01765(14) 0.29279(7) 0.0311(2) Uani 1 1 d . . . . .
H48 H 0.280217 -0.067068 0.232208 0.037 Uiso 1 1 calc R U . . .


_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 C48 1.7249(14) . ?
S1 C44 1.7364(9) . ?
F1 C23 1.3444(13) . ?
F2 C25 1.3555(12) . ?
F3 C27 1.3448(12) . ?
O1 C11 1.3336(11) . ?
O1 C21 1.4513(12) . ?
O2 C11 1.2084(12) . ?
C1 C5 1.3994(13) 5_657 ?
C1 C4 1.4119(12) . ?
C1 C2 1.4340(12) . ?
C2 C3 1.2018(13) . ?
C3 C41 1.4361(12) . ?
C4 C5 1.3949(11) . ?
C4 C11 1.4923(13) . ?
C5 H5 0.9500 . ?
C21 C22 1.4974(13) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.3857(14) . ?
C22 C27 1.3869(15) . ?
C23 C24 1.3837(14) . ?
C24 C25 1.3728(17) . ?
C24 H24 0.9500 . ?
C25 C26 1.3776(17) . ?
C26 C27 1.3833(15) . ?
C26 H26 0.9500 . ?
C41 C46 1.3925(13) . ?
C41 C42 1.4106(13) . ?
C42 C43 1.3848(12) . ?
C42 H42 0.9500 . ?
C43 C44 1.3982(14) . ?
C43 H43 0.9500 . ?
C44 C45 1.4086(14) . ?
C45 C46 1.4039(12) . ?
C45 C47 1.4378(14) . ?
C46 H46 0.9500 . ?
C47 C48 1.3557(16) . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?

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
C48 S1 C44 91.44(5) . . ?
C11 O1 C21 114.86(8) . . ?
C5 C1 C4 117.70(8) 5_657 . ?
C5 C1 C2 116.81(8) 5_657 . ?
C4 C1 C2 125.48(8) . . ?
C3 C2 C1 173.88(10) . . ?
C2 C3 C41 177.55(11) . . ?
C5 C4 C1 119.79(8) . . ?
C5 C4 C11 115.21(8) . . ?
C1 C4 C11 124.99(8) . . ?
C4 C5 C1 122.51(8) . 5_657 ?
C4 C5 H5 118.7 . . ?
C1 C5 H5 118.7 5_657 . ?
O2 C11 O1 123.12(9) . . ?
O2 C11 C4 123.62(8) . . ?
O1 C11 C4 113.26(8) . . ?
O1 C21 C22 106.94(8) . . ?
O1 C21 H21A 110.3 . . ?
C22 C21 H21A 110.3 . . ?
O1 C21 H21B 110.3 . . ?
C22 C21 H21B 110.3 . . ?
H21A C21 H21B 108.6 . . ?
C23 C22 C27 115.30(9) . . ?
C23 C22 C21 122.43(10) . . ?
C27 C22 C21 122.27(10) . . ?
F1 C23 C24 117.86(10) . . ?
F1 C23 C22 118.00(9) . . ?
C24 C23 C22 124.13(10) . . ?
C25 C24 C23 116.26(10) . . ?
C25 C24 H24 121.9 . . ?
C23 C24 H24 121.9 . . ?
F2 C25 C24 117.91(11) . . ?
F2 C25 C26 118.08(11) . . ?
C24 C25 C26 123.99(10) . . ?
C25 C26 C27 116.17(10) . . ?
C25 C26 H26 121.9 . . ?
C27 C26 H26 121.9 . . ?
F3 C27 C26 118.22(10) . . ?
F3 C27 C22 117.68(9) . . ?
C26 C27 C22 124.09(10) . . ?
C46 C41 C42 119.91(8) . . ?
C46 C41 C3 120.35(9) . . ?
C42 C41 C3 119.73(9) . . ?
C43 C42 C41 121.20(9) . . ?
C43 C42 H42 119.4 . . ?
C41 C42 H42 119.4 . . ?
C42 C43 C44 118.46(9) . . ?
C42 C43 H43 120.8 . . ?
C44 C43 H43 120.8 . . ?
C43 C44 C45 121.49(8) . . ?
C43 C44 S1 127.50(8) . . ?
C45 C44 S1 111.01(7) . . ?
C46 C45 C44 119.12(9) . . ?
C46 C45 C47 129.04(10) . . ?
C44 C45 C47 111.84(9) . . ?
C41 C46 C45 119.81(9) . . ?
C41 C46 H46 120.1 . . ?
C45 C46 H46 120.1 . . ?
C48 C47 C45 112.35(11) . . ?
C48 C47 H47 123.8 . . ?
C45 C47 H47 123.8 . . ?
C47 C48 S1 113.35(8) . . ?
C47 C48 H48 123.3 . . ?
S1 C48 H48 123.3 . . ?

_refine_diff_density_max         0.424
_refine_diff_density_min         -0.317
_refine_diff_density_rms         0.046

####################################################################### 
# 
# 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_5BTF5
_database_code_depnum_ccdc_archive 'CCDC 2536221'
loop_
_audit_author_name
_audit_author_address
'Peter Mueller'
;MIT
United States of America
;
_audit_update_record             
;
2026-03-08 deposited with the CCDC.	2026-06-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C32 H11 Br F10 O4 S'
_chemical_formula_weight         761.38

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'
O O 0.0106 0.0060 '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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   29.7472(5)
_cell_length_b                   11.6861(2)
_cell_length_c                   18.5422(4)
_cell_angle_alpha                90
_cell_angle_beta                 118.1352(8)
_cell_angle_gamma                90
_cell_volume                     5684.15(19)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9558
_cell_measurement_theta_min      2.70
_cell_measurement_theta_max      25.29

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.779
_exptl_crystal_F_000             3008
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.140
_exptl_absorpt_coefficient_mu    1.626
_shelx_estimated_absorpt_T_min   0.687
_shelx_estimated_absorpt_T_max   0.804
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4646
_exptl_absorpt_correction_T_max  0.5246
_exptl_absorpt_process_details   
; 
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., 
 J. Appl. Cryst. 48 (2015) 3-10 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube, Triumph monochromator'
_diffrn_measurement_device_type  'Bruker Photon 2 CPAD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 7.4
_diffrn_reflns_number            69363
_diffrn_reflns_av_unetI/netI     0.0248
_diffrn_reflns_av_R_equivalents  0.0525
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.471
_diffrn_reflns_theta_max         25.361
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             5198
_reflns_number_gt                4231
_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       'APEX2 v2011.4.0 (Bruker-AXS, 2011)'
_computing_cell_refinement       'SAINT 7.46A (Bruker-AXS, 2011)'
_computing_data_reduction        'SAINT 7.46A (Bruker-AXS, 2011)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
; 
 'Bruker D8 three-circle diffractometer, Bruker Photon 2 CPAD detector' 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0402P)²+7.4388P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5198
_refine_ls_number_parameters     529
_refine_ls_number_restraints     690
_refine_ls_R_factor_all          0.0449
_refine_ls_R_factor_gt           0.0325
_refine_ls_wR_factor_ref         0.0876
_refine_ls_wR_factor_gt          0.0804
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_restrained_S_all      0.981
_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
Br1 Br 0.49861(2) 0.45685(3) 0.86823(2) 0.06454(13) Uani 1 1 d . . . . .
S1 S 0.00902(2) 0.36415(8) 0.35491(5) 0.0627(2) Uani 1 1 d . . . . .
C1 C 0.23084(11) 0.3548(2) 0.59371(15) 0.0407(5) Uani 1 1 d . . . . .
C2 C 0.27083(9) 0.36005(18) 0.63679(14) 0.0325(5) Uani 1 1 d . . . . .
C3 C 0.32644(7) 0.37795(18) 0.69488(13) 0.0308(5) Uani 1 1 d . . . . .
C4 C 0.35507(8) 0.31273(18) 0.76619(13) 0.0318(5) Uani 1 1 d . . . . .
C5 C 0.40632(8) 0.33853(19) 0.81534(14) 0.0370(5) Uani 1 1 d . . . . .
H5 H 0.425995 0.293067 0.862307 0.044 Uiso 1 1 calc R U . . .
C6 C 0.42907(8) 0.4288(2) 0.79720(14) 0.0366(5) Uani 1 1 d . . . . .
C7 C 0.40123(8) 0.49547(19) 0.72777(14) 0.0326(5) Uani 1 1 d . . . . .
C8 C 0.35063(8) 0.46726(19) 0.67706(14) 0.0336(5) Uani 1 1 d . . . . .
H8 H 0.331809 0.510344 0.628493 0.040 Uiso 1 1 calc R U . . .
C11 C 0.33423(8) 0.21863(19) 0.79645(14) 0.0363(5) Uani 1 1 d . . . . .
O1 O 0.28554(6) 0.19910(15) 0.74673(10) 0.0481(4) Uani 1 1 d . . . . .
O2 O 0.35867(7) 0.16767(18) 0.85872(12) 0.0624(6) Uani 1 1 d . . . . .
C21 C 0.25967(9) 0.1157(2) 0.77226(16) 0.0488(6) Uani 1 1 d D . . . .
H21A H 0.267542 0.128937 0.829766 0.059 Uiso 1 1 calc R U . . .
H21B H 0.270112 0.036988 0.767139 0.059 Uiso 1 1 calc R U . . .
C22 C 0.20404(9) 0.1334(2) 0.71575(14) 0.0393(5) Uani 1 1 d D . . . .
C23 C 0.17519(9) 0.0584(2) 0.65364(15) 0.0437(6) Uani 1 1 d D . . . .
C24 C 0.12447(10) 0.0776(2) 0.60074(16) 0.0504(6) Uani 1 1 d D . . . .
C25 C 0.10114(9) 0.1741(3) 0.60844(16) 0.0508(7) Uani 1 1 d D . . . .
C26 C 0.12892(10) 0.2510(2) 0.66924(16) 0.0480(6) Uani 1 1 d D . . . .
C27 C 0.17921(10) 0.2300(2) 0.72176(15) 0.0451(6) Uani 1 1 d D . . . .
F1 F 0.19680(7) -0.03748(13) 0.64368(11) 0.0636(4) Uani 1 1 d D . . . .
F2 F 0.09815(7) 0.00171(18) 0.54146(11) 0.0783(5) Uani 1 1 d D . . . .
F3 F 0.05218(6) 0.19456(18) 0.55732(11) 0.0765(5) Uani 1 1 d D . . . .
F4 F 0.10664(7) 0.34754(16) 0.67650(11) 0.0711(5) Uani 1 1 d D . . . .
F5 F 0.20537(7) 0.30746(15) 0.78028(10) 0.0679(5) Uani 1 1 d D . . . .
C12 C 0.42223(8) 0.6030(2) 0.71048(15) 0.0368(5) Uani 1 1 d . . . . .
O3 O 0.40685(6) 0.61440(13) 0.63039(10) 0.0413(4) Uani 1 1 d . . . . .
O4 O 0.44713(7) 0.67146(16) 0.76127(11) 0.0530(5) Uani 1 1 d . . . . .
C31 C 0.42026(10) 0.7229(2) 0.60624(17) 0.0457(6) Uani 1 1 d D U . . .
H31A H 0.419242 0.714295 0.552369 0.055 Uiso 0.58(3) 1 calc R U P A 1
H31B H 0.455291 0.745247 0.646746 0.055 Uiso 0.58(3) 1 calc R U P A 1
H31C H 0.420961 0.713970 0.553680 0.055 Uiso 0.42(3) 1 calc R U P A 2
H31D H 0.454379 0.748330 0.648292 0.055 Uiso 0.42(3) 1 calc R U P A 2
C32 C 0.3833(4) 0.8137(7) 0.6014(6) 0.0389(7) Uani 0.58(3) 1 d D U P A 1
C33 C 0.3334(4) 0.8150(11) 0.5400(8) 0.047(2) Uani 0.58(3) 1 d D U P A 1
C34 C 0.2981(4) 0.8936(12) 0.5374(8) 0.051(2) Uani 0.58(3) 1 d D U P A 1
C35 C 0.3137(5) 0.9760(10) 0.5966(9) 0.051(2) Uani 0.58(3) 1 d D U P A 1
C36 C 0.3630(5) 0.9807(10) 0.6563(8) 0.049(2) Uani 0.58(3) 1 d D U P A 1
C37 C 0.3975(5) 0.9005(16) 0.6584(12) 0.043(2) Uani 0.58(3) 1 d D U P A 1
F6 F 0.3187(7) 0.7355(14) 0.4804(10) 0.066(3) Uani 0.58(3) 1 d D U P A 1
F7 F 0.2506(4) 0.8885(13) 0.4759(9) 0.085(3) Uani 0.58(3) 1 d D U P A 1
F8 F 0.2791(6) 1.0518(13) 0.5935(11) 0.094(3) Uani 0.58(3) 1 d D U P A 1
F9 F 0.3773(6) 1.0621(11) 0.7144(9) 0.081(2) Uani 0.58(3) 1 d D U P A 1
F10 F 0.4455(5) 0.9063(14) 0.7182(10) 0.057(2) Uani 0.58(3) 1 d D U P A 1
C32A C 0.3804(5) 0.8093(9) 0.5975(9) 0.0389(7) Uani 0.42(3) 1 d D U P A 2
C33A C 0.3315(5) 0.7970(13) 0.5326(9) 0.037(2) Uani 0.42(3) 1 d D U P A 2
C34A C 0.2926(5) 0.8701(15) 0.5208(11) 0.044(2) Uani 0.42(3) 1 d D U P A 2
C35A C 0.3012(6) 0.9572(14) 0.5748(11) 0.047(2) Uani 0.42(3) 1 d D U P A 2
C36A C 0.3483(7) 0.9725(14) 0.6399(11) 0.050(3) Uani 0.42(3) 1 d D U P A 2
C37A C 0.3876(7) 0.899(2) 0.6505(16) 0.045(3) Uani 0.42(3) 1 d D U P A 2
F6A F 0.3206(9) 0.7109(17) 0.4793(14) 0.054(3) Uani 0.42(3) 1 d D U P A 2
F7A F 0.2458(6) 0.8589(15) 0.4555(10) 0.066(3) Uani 0.42(3) 1 d D U P A 2
F8A F 0.2642(7) 1.0318(16) 0.5662(12) 0.083(4) Uani 0.42(3) 1 d D U P A 2
F9A F 0.3587(9) 1.0587(16) 0.6930(12) 0.084(4) Uani 0.42(3) 1 d D U P A 2
F10A F 0.4335(7) 0.922(2) 0.7120(14) 0.063(3) Uani 0.42(3) 1 d D U P A 2
C41 C 0.17550(8) 0.3494(2) 0.53497(14) 0.0363(5) Uani 1 1 d . . . . .
C42 C 0.15607(9) 0.2631(2) 0.47464(16) 0.0456(6) Uani 1 1 d . . . . .
H42 H 0.178280 0.205772 0.473248 0.055 Uiso 1 1 calc R U . . .
C43 C 0.10566(10) 0.2614(2) 0.41827(16) 0.0485(6) Uani 1 1 d . . . . .
H43 H 0.092762 0.203517 0.377499 0.058 Uiso 1 1 calc R U . . .
C44 C 0.07345(8) 0.3451(2) 0.42119(14) 0.0415(5) Uani 1 1 d . . . . .
C45 C 0.09185(9) 0.4315(2) 0.48142(14) 0.0379(5) Uani 1 1 d . . . . .
C46 C 0.14279(9) 0.4323(2) 0.53772(14) 0.0372(5) Uani 1 1 d . . . . .
H46 H 0.155696 0.489856 0.578727 0.045 Uiso 1 1 calc R U . . .
C47 C 0.05230(10) 0.5107(3) 0.47055(17) 0.0514(6) Uani 1 1 d . . . . .
H47 H 0.057336 0.574948 0.504966 0.062 Uiso 1 1 calc R U . . .
C48 C 0.00720(11) 0.4838(3) 0.40600(19) 0.0624(8) Uani 1 1 d . . . . .
H48 H -0.022887 0.527633 0.390391 0.075 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 C6 1.885(2) . ?
S1 C48 1.704(4) . ?
S1 C44 1.735(2) . ?
C1 C2 1.077(3) . ?
C1 C41 1.486(3) . ?
C2 C3 1.503(3) . ?
C3 C8 1.393(3) . ?
C3 C4 1.412(3) . ?
C4 C5 1.391(3) . ?
C4 C11 1.496(3) . ?
C5 C6 1.378(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.395(3) . ?
C7 C8 1.387(3) . ?
C7 C12 1.503(3) . ?
C8 H8 0.9500 . ?
C11 O2 1.194(3) . ?
C11 O1 1.319(3) . ?
O1 C21 1.452(3) . ?
C21 C22 1.498(3) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.378(3) . ?
C22 C27 1.382(3) . ?
C23 F1 1.347(3) . ?
C23 C24 1.376(4) . ?
C24 F2 1.340(3) . ?
C24 C25 1.367(4) . ?
C25 F3 1.332(3) . ?
C25 C26 1.372(4) . ?
C26 F4 1.346(3) . ?
C26 C27 1.369(4) . ?
C27 F5 1.344(3) . ?
C12 O4 1.191(3) . ?
C12 O3 1.339(3) . ?
O3 C31 1.461(3) . ?
C31 C32 1.499(8) . ?
C31 C32A 1.507(10) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 H31C 0.9900 . ?
C31 H31D 0.9900 . ?
C32 C37 1.379(8) . ?
C32 C33 1.380(8) . ?
C33 F6 1.348(10) . ?
C33 C34 1.380(9) . ?
C34 F7 1.335(9) . ?
C34 C35 1.366(9) . ?
C35 F8 1.338(10) . ?
C35 C36 1.359(9) . ?
C36 F9 1.346(9) . ?
C36 C37 1.377(8) . ?
C37 F10 1.334(9) . ?
C32A C37A 1.382(11) . ?
C32A C33A 1.391(11) . ?
C33A F6A 1.338(13) . ?
C33A C34A 1.371(10) . ?
C34A F7A 1.352(12) . ?
C34A C35A 1.366(11) . ?
C35A F8A 1.353(13) . ?
C35A C36A 1.364(11) . ?
C36A F9A 1.338(12) . ?
C36A C37A 1.389(11) . ?
C37A F10A 1.330(13) . ?
C41 C46 1.391(3) . ?
C41 C42 1.411(3) . ?
C42 C43 1.365(4) . ?
C42 H42 0.9500 . ?
C43 C44 1.388(4) . ?
C43 H43 0.9500 . ?
C44 C45 1.410(3) . ?
C45 C46 1.376(3) . ?
C45 C47 1.435(3) . ?
C46 H46 0.9500 . ?
C47 C48 1.348(4) . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?

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
C48 S1 C44 91.45(13) . . ?
C2 C1 C41 179.0(3) . . ?
C1 C2 C3 175.1(2) . . ?
C8 C3 C4 118.41(19) . . ?
C8 C3 C2 116.82(18) . . ?
C4 C3 C2 124.76(19) . . ?
C5 C4 C3 119.2(2) . . ?
C5 C4 C11 115.70(19) . . ?
C3 C4 C11 125.07(19) . . ?
C6 C5 C4 121.2(2) . . ?
C6 C5 H5 119.4 . . ?
C4 C5 H5 119.4 . . ?
C5 C6 C7 120.5(2) . . ?
C5 C6 Br1 117.79(17) . . ?
C7 C6 Br1 121.75(17) . . ?
C8 C7 C6 118.4(2) . . ?
C8 C7 C12 118.77(19) . . ?
C6 C7 C12 122.6(2) . . ?
C7 C8 C3 122.3(2) . . ?
C7 C8 H8 118.9 . . ?
C3 C8 H8 118.9 . . ?
O2 C11 O1 123.8(2) . . ?
O2 C11 C4 124.0(2) . . ?
O1 C11 C4 112.20(19) . . ?
C11 O1 C21 117.65(18) . . ?
O1 C21 C22 105.06(18) . . ?
O1 C21 H21A 110.7 . . ?
C22 C21 H21A 110.7 . . ?
O1 C21 H21B 110.7 . . ?
C22 C21 H21B 110.7 . . ?
H21A C21 H21B 108.8 . . ?
C23 C22 C27 116.1(2) . . ?
C23 C22 C21 123.0(2) . . ?
C27 C22 C21 120.8(2) . . ?
F1 C23 C24 118.1(2) . . ?
F1 C23 C22 119.6(2) . . ?
C24 C23 C22 122.3(2) . . ?
F2 C24 C25 120.2(2) . . ?
F2 C24 C23 119.8(3) . . ?
C25 C24 C23 120.0(2) . . ?
F3 C25 C24 120.8(3) . . ?
F3 C25 C26 120.0(3) . . ?
C24 C25 C26 119.2(2) . . ?
F4 C26 C27 120.3(2) . . ?
F4 C26 C25 119.8(2) . . ?
C27 C26 C25 120.0(2) . . ?
F5 C27 C26 118.4(2) . . ?
F5 C27 C22 119.2(2) . . ?
C26 C27 C22 122.4(2) . . ?
O4 C12 O3 124.7(2) . . ?
O4 C12 C7 124.0(2) . . ?
O3 C12 C7 111.2(2) . . ?
C12 O3 C31 115.26(19) . . ?
O3 C31 C32 109.5(3) . . ?
O3 C31 C32A 107.4(4) . . ?
O3 C31 H31A 109.8 . . ?
C32 C31 H31A 109.8 . . ?
O3 C31 H31B 109.8 . . ?
C32 C31 H31B 109.8 . . ?
H31A C31 H31B 108.2 . . ?
O3 C31 H31C 110.2 . . ?
C32A C31 H31C 110.2 . . ?
O3 C31 H31D 110.2 . . ?
C32A C31 H31D 110.2 . . ?
H31C C31 H31D 108.5 . . ?
C37 C32 C33 116.4(7) . . ?
C37 C32 C31 121.6(8) . . ?
C33 C32 C31 122.0(8) . . ?
F6 C33 C34 118.8(10) . . ?
F6 C33 C32 118.4(10) . . ?
C34 C33 C32 122.7(8) . . ?
F7 C34 C35 122.6(8) . . ?
F7 C34 C33 118.8(9) . . ?
C35 C34 C33 118.5(7) . . ?
F8 C35 C36 121.4(8) . . ?
F8 C35 C34 118.0(8) . . ?
C36 C35 C34 120.6(7) . . ?
F9 C36 C35 119.5(8) . . ?
F9 C36 C37 120.6(8) . . ?
C35 C36 C37 119.9(8) . . ?
F10 C37 C36 118.7(8) . . ?
F10 C37 C32 119.6(9) . . ?
C36 C37 C32 121.7(8) . . ?
C37A C32A C33A 116.3(10) . . ?
C37A C32A C31 125.5(11) . . ?
C33A C32A C31 118.2(10) . . ?
F6A C33A C34A 117.2(12) . . ?
F6A C33A C32A 120.5(13) . . ?
C34A C33A C32A 122.2(11) . . ?
F7A C34A C35A 119.1(10) . . ?
F7A C34A C33A 121.2(11) . . ?
C35A C34A C33A 119.7(10) . . ?
F8A C35A C36A 117.4(11) . . ?
F8A C35A C34A 122.3(10) . . ?
C36A C35A C34A 120.4(10) . . ?
F9A C36A C35A 122.3(10) . . ?
F9A C36A C37A 118.3(11) . . ?
C35A C36A C37A 119.3(10) . . ?
F10A C37A C32A 121.1(13) . . ?
F10A C37A C36A 116.7(12) . . ?
C32A C37A C36A 122.0(10) . . ?
C46 C41 C42 119.6(2) . . ?
C46 C41 C1 119.7(2) . . ?
C42 C41 C1 120.6(2) . . ?
C43 C42 C41 120.6(2) . . ?
C43 C42 H42 119.7 . . ?
C41 C42 H42 119.7 . . ?
C42 C43 C44 119.3(2) . . ?
C42 C43 H43 120.4 . . ?
C44 C43 H43 120.4 . . ?
C43 C44 C45 121.2(2) . . ?
C43 C44 S1 127.92(19) . . ?
C45 C44 S1 110.83(18) . . ?
C46 C45 C44 118.9(2) . . ?
C46 C45 C47 129.7(2) . . ?
C44 C45 C47 111.4(2) . . ?
C45 C46 C41 120.4(2) . . ?
C45 C46 H46 119.8 . . ?
C41 C46 H46 119.8 . . ?
C48 C47 C45 112.4(3) . . ?
C48 C47 H47 123.8 . . ?
C45 C47 H47 123.8 . . ?
C47 C48 S1 113.9(2) . . ?
C47 C48 H48 123.0 . . ?
S1 C48 H48 123.0 . . ?

_refine_diff_density_max         0.506
_refine_diff_density_min         -0.482
_refine_diff_density_rms         0.047

####################################################################### 
# 
# 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_2TT-H5
_database_code_depnum_ccdc_archive 'CCDC 2536224'
loop_
_audit_author_name
_audit_author_address
'Peter Mueller'
;MIT
United States of America
;
_audit_update_record             
;
2026-03-08 deposited with the CCDC.	2026-06-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C38 H22 O4 S4'
_chemical_formula_weight         670.79

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   8.7036(2)
_cell_length_b                   9.4891(3)
_cell_length_c                   10.2069(3)
_cell_angle_alpha                103.6524(15)
_cell_angle_beta                 104.5605(14)
_cell_angle_gamma                106.3588(14)
_cell_volume                     738.91(4)
_cell_formula_units_Z            1
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9790
_cell_measurement_theta_min      2.37
_cell_measurement_theta_max      35.16

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.507
_exptl_crystal_F_000             346
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    0.367
_shelx_estimated_absorpt_T_min   0.930
_shelx_estimated_absorpt_T_max   0.947
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7210
_exptl_absorpt_correction_T_max  0.7469
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2009)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube, Triumph monochromator'
_diffrn_measurement_device_type  'Bruker Photon 2 CPAD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 7.4
_diffrn_reflns_number            59434
_diffrn_reflns_av_unetI/netI     0.0322
_diffrn_reflns_av_R_equivalents  0.0508
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.184
_diffrn_reflns_theta_max         30.997
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             4686
_reflns_number_gt                3302
_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       'APEX2 v2011.4.0 (Bruker-AXS, 2011)'
_computing_cell_refinement       'SAINT 7.46A (Bruker-AXS, 2011)'
_computing_data_reduction        'SAINT 7.46A (Bruker-AXS, 2011)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
; 
 'Bruker D8 three-circle diffractometer, Bruker Photon 2 CPAD detector' 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+2.6934P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4686
_refine_ls_number_parameters     230
_refine_ls_number_restraints     392
_refine_ls_R_factor_all          0.1106
_refine_ls_R_factor_gt           0.0668
_refine_ls_wR_factor_ref         0.1488
_refine_ls_wR_factor_gt          0.1157
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_restrained_S_all      1.029
_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
C3 C 0.8603(3) 0.9795(3) 0.5500(3) 0.0221(5) Uani 1 1 d . . . . .
C4 C 0.8535(3) 0.8680(3) 0.4280(3) 0.0238(5) Uani 1 1 d . . . . .
H4 H 0.753254 0.777851 0.378312 0.029 Uiso 1 1 calc R U . . .
C5 C 0.9903(3) 0.8870(3) 0.3786(3) 0.0221(5) Uani 1 1 d . . . . .
C11 C 0.9769(3) 0.7664(3) 0.2481(3) 0.0248(5) Uani 1 1 d . . . . .
O1 O 0.8583(3) 0.6274(2) 0.2272(2) 0.0262(4) Uani 1 1 d . . . . .
O2 O 1.0596(3) 0.7868(2) 0.1713(2) 0.0293(4) Uani 1 1 d . . . . .
C21 C 0.8251(4) 0.5050(3) 0.0971(3) 0.0275(6) Uani 1 1 d . . . . .
H21A H 0.766467 0.403307 0.105262 0.033 Uiso 1 1 calc R U . . .
H21B H 0.934830 0.505163 0.085761 0.033 Uiso 1 1 calc R U . . .
C22 C 0.7174(3) 0.5230(3) -0.0338(3) 0.0241(5) Uani 1 1 d . . . . .
C23 C 0.6496(3) 0.6404(3) -0.0275(3) 0.0233(5) Uani 1 1 d . . . . .
H23 H 0.670046 0.712801 0.062787 0.028 Uiso 1 1 calc R U . . .
C24 C 0.5532(4) 0.6518(3) -0.1515(3) 0.0274(6) Uani 1 1 d . . . . .
H24 H 0.510508 0.733990 -0.146101 0.033 Uiso 1 1 calc R U . . .
C25 C 0.5178(4) 0.5447(4) -0.2844(3) 0.0322(6) Uani 1 1 d . . . . .
H25 H 0.450550 0.552848 -0.369350 0.039 Uiso 1 1 calc R U . . .
C26 C 0.5817(4) 0.4259(4) -0.2917(3) 0.0333(6) Uani 1 1 d . . . . .
H26 H 0.556712 0.351410 -0.382096 0.040 Uiso 1 1 calc R U . . .
C27 C 0.6820(3) 0.4151(3) -0.1677(3) 0.0278(6) Uani 1 1 d . . . . .
H27 H 0.726735 0.334195 -0.173816 0.033 Uiso 1 1 calc R U . . .
C2 C 0.7135(3) 0.9538(3) 0.5936(3) 0.0232(5) Uani 1 1 d . . . . .
C1 C 0.5827(3) 0.9242(3) 0.6198(3) 0.0238(5) Uani 1 1 d D U . . .
C41 C 0.4367(3) 0.8945(3) 0.6613(3) 0.0219(5) Uani 1 1 d D U . . .
S1 S 0.44646(9) 1.01454(8) 0.82411(8) 0.02383(18) Uani 0.953(2) 1 d D U P A 1
C42 C 0.2815(4) 0.7728(4) 0.5931(4) 0.0206(6) Uani 0.953(2) 1 d D U P A 1
H42 H 0.252027 0.696041 0.502890 0.025 Uiso 0.953(2) 1 calc R U P A 1
C43 C 0.1725(4) 0.7770(4) 0.6744(3) 0.0209(5) Uani 0.953(2) 1 d D U P A 1
C44 C 0.2430(4) 0.8999(4) 0.8031(3) 0.0209(5) Uani 0.953(2) 1 d D U P A 1
C45 C 0.1338(7) 0.9005(6) 0.8862(6) 0.0266(9) Uani 0.953(2) 1 d D U P A 1
H45 H 0.162880 0.975320 0.977418 0.032 Uiso 0.953(2) 1 calc R U P A 1
C46 C -0.0174(4) 0.7799(5) 0.8175(4) 0.0276(6) Uani 0.953(2) 1 d D U P A 1
H46 H -0.107259 0.761605 0.855716 0.033 Uiso 0.953(2) 1 calc R U P A 1
S2 S -0.03102(10) 0.66250(9) 0.65390(9) 0.02637(19) Uani 0.953(2) 1 d D U P A 1
S1A S 0.261(2) 0.743(2) 0.5533(18) 0.0206(6) Uani 0.047(2) 1 d D U P A 2
C42A C 0.423(3) 0.974(3) 0.790(2) 0.02383(18) Uani 0.047(2) 1 d D U P A 2
H42A H 0.511127 1.062853 0.862631 0.029 Uiso 0.047(2) 1 calc R U P A 2
C43A C 0.258(4) 0.902(5) 0.795(4) 0.0209(5) Uani 0.047(2) 1 d D U P A 2
C44A C 0.154(4) 0.775(5) 0.673(4) 0.0209(5) Uani 0.047(2) 1 d D U P A 2
C45A C -0.011(4) 0.699(5) 0.673(5) 0.02637(19) Uani 0.047(2) 1 d D U P A 2
H45A H -0.096106 0.609774 0.598656 0.032 Uiso 0.047(2) 1 calc R U P A 2
C46A C -0.030(5) 0.772(6) 0.796(5) 0.0276(6) Uani 0.047(2) 1 d D U P A 2
H46A H -0.131529 0.737506 0.817723 0.033 Uiso 0.047(2) 1 calc R U P A 2
S2A S 0.146(4) 0.933(4) 0.911(3) 0.0266(9) Uani 0.047(2) 1 d 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
C3 C4 1.407(4) . ?
C3 C5 1.409(4) 2_776 ?
C3 C2 1.432(3) . ?
C4 C5 1.388(3) . ?
C4 H4 0.9500 . ?
C5 C11 1.492(4) . ?
C11 O2 1.203(3) . ?
C11 O1 1.357(3) . ?
O1 C21 1.444(3) . ?
C21 C22 1.503(4) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.396(4) . ?
C22 C27 1.401(4) . ?
C23 C24 1.379(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.389(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.385(4) . ?
C25 H25 0.9500 . ?
C26 C27 1.390(5) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C2 C1 1.206(4) . ?
C1 C41 1.414(3) . ?
C41 C42 1.383(4) . ?
C41 C42A 1.400(17) . ?
C41 S1A 1.672(14) . ?
C41 S1 1.746(3) . ?
S1 C44 1.726(3) . ?
C42 C43 1.412(4) . ?
C42 H42 0.9500 . ?
C43 C44 1.389(4) . ?
C43 S2 1.728(3) . ?
C44 C45 1.425(5) . ?
C45 C46 1.358(5) . ?
C45 H45 0.9500 . ?
C46 S2 1.730(4) . ?
C46 H46 0.9500 . ?
S1A C44A 1.727(17) . ?
C42A C43A 1.425(18) . ?
C42A H42A 0.9500 . ?
C43A C44A 1.393(18) . ?
C43A S2A 1.737(17) . ?
C44A C45A 1.420(18) . ?
C45A C46A 1.36(2) . ?
C45A H45A 0.9500 . ?
C46A S2A 1.73(2) . ?
C46A H46A 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C4 C3 C5 118.4(2) . 2_776 ?
C4 C3 C2 118.4(2) . . ?
C5 C3 C2 123.2(2) 2_776 . ?
C5 C4 C3 121.4(3) . . ?
C5 C4 H4 119.3 . . ?
C3 C4 H4 119.3 . . ?
C4 C5 C3 120.3(2) . 2_776 ?
C4 C5 C11 119.5(2) . . ?
C3 C5 C11 120.2(2) 2_776 . ?
O2 C11 O1 123.8(3) . . ?
O2 C11 C5 125.6(3) . . ?
O1 C11 C5 110.7(2) . . ?
C11 O1 C21 115.3(2) . . ?
O1 C21 C22 112.5(2) . . ?
O1 C21 H21A 109.1 . . ?
C22 C21 H21A 109.1 . . ?
O1 C21 H21B 109.1 . . ?
C22 C21 H21B 109.1 . . ?
H21A C21 H21B 107.8 . . ?
C23 C22 C27 118.8(3) . . ?
C23 C22 C21 123.1(3) . . ?
C27 C22 C21 118.1(2) . . ?
C24 C23 C22 120.4(3) . . ?
C24 C23 H23 119.8 . . ?
C22 C23 H23 119.8 . . ?
C23 C24 C25 120.8(3) . . ?
C23 C24 H24 119.6 . . ?
C25 C24 H24 119.6 . . ?
C26 C25 C24 119.3(3) . . ?
C26 C25 H25 120.3 . . ?
C24 C25 H25 120.3 . . ?
C25 C26 C27 120.4(3) . . ?
C25 C26 H26 119.8 . . ?
C27 C26 H26 119.8 . . ?
C26 C27 C22 120.3(3) . . ?
C26 C27 H27 119.9 . . ?
C22 C27 H27 119.9 . . ?
C1 C2 C3 174.9(3) . . ?
C2 C1 C41 175.8(3) . . ?
C42 C41 C1 128.5(3) . . ?
C42A C41 C1 127.1(12) . . ?
C42A C41 S1A 114.3(13) . . ?
C1 C41 S1A 118.6(6) . . ?
C42 C41 S1 112.1(2) . . ?
C1 C41 S1 119.3(2) . . ?
C44 S1 C41 91.46(13) . . ?
C41 C42 C43 111.4(3) . . ?
C41 C42 H42 124.3 . . ?
C43 C42 H42 124.3 . . ?
C44 C43 C42 114.2(3) . . ?
C44 C43 S2 110.7(2) . . ?
C42 C43 S2 135.1(3) . . ?
C43 C44 C45 113.8(3) . . ?
C43 C44 S1 110.8(2) . . ?
C45 C44 S1 135.4(3) . . ?
C46 C45 C44 110.8(3) . . ?
C46 C45 H45 124.6 . . ?
C44 C45 H45 124.6 . . ?
C45 C46 S2 113.7(3) . . ?
C45 C46 H46 123.2 . . ?
S2 C46 H46 123.2 . . ?
C43 S2 C46 91.05(15) . . ?
C41 S1A C44A 92.0(12) . . ?
C41 C42A C43A 109.8(17) . . ?
C41 C42A H42A 125.1 . . ?
C43A C42A H42A 125.1 . . ?
C44A C43A C42A 113.0(18) . . ?
C44A C43A S2A 109.7(15) . . ?
C42A C43A S2A 137(2) . . ?
C43A C44A C45A 114.9(18) . . ?
C43A C44A S1A 110.9(16) . . ?
C45A C44A S1A 134(2) . . ?
C46A C45A C44A 110(2) . . ?
C46A C45A H45A 124.9 . . ?
C44A C45A H45A 124.9 . . ?
C45A C46A S2A 114.2(18) . . ?
C45A C46A H46A 122.9 . . ?
S2A C46A H46A 122.9 . . ?
C46A S2A C43A 91.1(13) . . ?

_refine_diff_density_max         0.642
_refine_diff_density_min         -0.603
_refine_diff_density_rms         0.110

####################################################################### 
# 
# 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_2BT-F3
_database_code_depnum_ccdc_archive 'CCDC 2536222'
loop_
_audit_author_name
_audit_author_address
'Peter Mueller'
;MIT
United States of America
;
_audit_update_record             
;
2026-03-08 deposited with the CCDC.	2026-06-05 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT910_2BT-F3              
;
PROBLEM: Missing FCF Reflection(s) Below Theta(Min)[Deg]=       2.52 Note  
RESPONSE: These are likely overloaded reflections that cannot be recovered. 
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C42 H20 F6 O4 S2'
_chemical_formula_weight         766.70

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'
O O 0.0106 0.0060 '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                   11.8761(11)
_cell_length_b                   13.6042(12)
_cell_length_c                   21.7324(18)
_cell_angle_alpha                103.607(4)
_cell_angle_beta                 96.964(5)
_cell_angle_gamma                100.154(5)
_cell_volume                     3310.2(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9969
_cell_measurement_theta_min      2.85
_cell_measurement_theta_max      28.04

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.538
_exptl_crystal_F_000             1560
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.441
_exptl_crystal_size_mid          0.176
_exptl_crystal_size_min          0.170
_exptl_absorpt_coefficient_mu    0.241
_shelx_estimated_absorpt_T_min   0.901
_shelx_estimated_absorpt_T_max   0.960
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7153
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2009)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube, Triumph monochromator'
_diffrn_measurement_device_type  'Bruker Photon 2 CPAD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 7.4
_diffrn_reflns_number            225658
_diffrn_reflns_av_unetI/netI     0.0280
_diffrn_reflns_av_R_equivalents  0.0723
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.520
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             13515
_reflns_number_gt                9308
_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       'APEX2 v2011.4.0 (Bruker-AXS, 2011)'
_computing_cell_refinement       'SAINT 7.46A (Bruker-AXS, 2011)'
_computing_data_reduction        'SAINT 7.46A (Bruker-AXS, 2011)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
; 
 'Bruker D8 three-circle diffractometer, Bruker Photon 2 CPAD detector' 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0854P)²+2.8134P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_extinction_coef       0.0024(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         13515
_refine_ls_number_parameters     1266
_refine_ls_number_restraints     2334
_refine_ls_R_factor_all          0.0986
_refine_ls_R_factor_gt           0.0561
_refine_ls_wR_factor_ref         0.1855
_refine_ls_wR_factor_gt          0.1399
_refine_ls_goodness_of_fit_ref   1.154
_refine_ls_restrained_S_all      1.089
_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
C3_1 C 0.3642(2) 0.0996(2) 0.00921(13) 0.0300(6) Uani 1 1 d . . . . .
C4_1 C 0.3515(2) -0.0019(2) 0.01701(12) 0.0286(6) Uani 1 1 d . . . . .
C5_1 C 0.4190(2) -0.0185(2) 0.06883(12) 0.0283(6) Uani 1 1 d . . . . .
H5_1 H 0.409626 -0.086825 0.073789 0.034 Uiso 1 1 calc R U . . .
C6_1 C 0.4995(2) 0.0598(2) 0.11376(12) 0.0276(6) Uani 1 1 d . . . . .
C7_1 C 0.5115(2) 0.1618(2) 0.10637(13) 0.0293(6) Uani 1 1 d . . . . .
C8_1 C 0.4438(2) 0.1789(2) 0.05447(12) 0.0304(6) Uani 1 1 d . . . . .
H8_1 H 0.452250 0.247342 0.049757 0.036 Uiso 1 1 calc R U . . .
C11_1 C 0.2666(2) -0.0903(2) -0.02887(13) 0.0323(6) Uani 1 1 d . . . . .
O1_1 O 0.25917(18) -0.17668(15) -0.00824(10) 0.0405(5) Uani 1 1 d . . . . .
O2_1 O 0.2110(2) -0.08749(19) -0.07801(11) 0.0533(6) Uani 1 1 d . . . . .
F1_1 F 0.26503(18) -0.44867(15) -0.06272(9) 0.0549(5) Uani 1 1 d . . . . .
F2_1 F 0.1100(2) -0.53825(16) 0.10936(10) 0.0602(6) Uani 1 1 d . . . . .
F3_1 F 0.04638(18) -0.24039(15) 0.05127(9) 0.0530(5) Uani 1 1 d . . . . .
C21_1 C 0.1751(3) -0.2665(2) -0.04804(14) 0.0368(7) Uani 1 1 d . . . . .
H21A_1 H 0.205027 -0.297624 -0.086997 0.044 Uiso 1 1 calc R U . . .
H21B_1 H 0.101330 -0.246867 -0.061408 0.044 Uiso 1 1 calc R U . . .
C22_1 C 0.1566(2) -0.3411(2) -0.00763(13) 0.0323(6) Uani 1 1 d . . . . .
C23_1 C 0.2023(3) -0.4290(2) -0.01547(14) 0.0361(6) Uani 1 1 d . . . . .
C24_1 C 0.1883(3) -0.4972(2) 0.02257(15) 0.0420(7) Uani 1 1 d . . . . .
H24_1 H 0.220783 -0.557146 0.015749 0.050 Uiso 1 1 calc R U . . .
C25_1 C 0.1249(3) -0.4736(2) 0.07069(14) 0.0415(7) Uani 1 1 d . . . . .
C26_1 C 0.0754(3) -0.3890(3) 0.08188(15) 0.0420(7) Uani 1 1 d . . . . .
H26_1 H 0.031117 -0.375308 0.115311 0.050 Uiso 1 1 calc R U . . .
C27_1 C 0.0933(3) -0.3249(2) 0.04205(14) 0.0366(6) Uani 1 1 d . . . . .
C12_1 C 0.5882(3) 0.2554(2) 0.15197(13) 0.0350(6) Uani 1 1 d . . . . .
O3_1 O 0.64927(19) 0.23578(16) 0.20123(10) 0.0425(5) Uani 1 1 d . . . . .
O4_1 O 0.5942(3) 0.34083(18) 0.14477(11) 0.0635(7) Uani 1 1 d . . . . .
F4_1 F 0.66554(19) 0.52173(14) 0.25850(10) 0.0557(5) Uani 1 1 d . . . . .
F5_1 F 0.4749(2) 0.5086(2) 0.43250(11) 0.0781(7) Uani 1 1 d . . . . .
F6_1 F 0.63514(19) 0.23088(16) 0.34098(11) 0.0612(6) Uani 1 1 d . . . . .
C31_1 C 0.7216(3) 0.3244(2) 0.24967(16) 0.0450(8) Uani 1 1 d . . . . .
H31A_1 H 0.756342 0.376422 0.228430 0.054 Uiso 1 1 calc R U . . .
H31B_1 H 0.785616 0.301965 0.272534 0.054 Uiso 1 1 calc R U . . .
C32_1 C 0.6528(3) 0.3727(2) 0.29705(15) 0.0391(7) Uani 1 1 d . . . . .
C33_1 C 0.6277(3) 0.4696(2) 0.30037(15) 0.0414(7) Uani 1 1 d . . . . .
C34_1 C 0.5677(3) 0.5168(3) 0.34486(17) 0.0503(8) Uani 1 1 d . . . . .
H34_1 H 0.551537 0.583030 0.345809 0.060 Uiso 1 1 calc R U . . .
C35_1 C 0.5325(3) 0.4635(3) 0.38773(17) 0.0524(9) Uani 1 1 d . . . . .
C36_1 C 0.5524(3) 0.3675(3) 0.38800(17) 0.0525(9) Uani 1 1 d . . . . .
H36_1 H 0.525930 0.332248 0.418141 0.063 Uiso 1 1 calc R U . . .
C37_1 C 0.6127(3) 0.3252(2) 0.34223(16) 0.0443(8) Uani 1 1 d . . . . .
C2_1 C 0.2959(2) 0.1267(2) -0.04224(13) 0.0323(6) Uani 1 1 d D . . . .
C1_1 C 0.2457(2) 0.1573(2) -0.08073(13) 0.0362(6) Uani 1 1 d D . . . .
C41_1 C 0.1794(2) 0.1886(2) -0.12935(12) 0.0334(6) Uani 1 1 d D U . . .
C42_1 C 0.1900(6) 0.2849(4) -0.1395(3) 0.0299(13) Uani 0.815(4) 1 d D U P A 1
H42_1 H 0.245747 0.343785 -0.113953 0.036 Uiso 0.815(4) 1 calc R U P A 1
C43_1 C 0.1085(6) 0.2875(3) -0.1924(3) 0.0310(10) Uani 0.815(4) 1 d D U P A 1
C44_1 C 0.0921(6) 0.3720(4) -0.2172(3) 0.0389(11) Uani 0.815(4) 1 d D U P A 1
H44_1 H 0.139742 0.438887 -0.198377 0.047 Uiso 0.815(4) 1 calc R U P A 1
C45_1 C 0.0057(6) 0.3558(4) -0.2695(3) 0.0418(13) Uani 0.815(4) 1 d D U P A 1
H45_1 H -0.005450 0.412424 -0.286325 0.050 Uiso 0.815(4) 1 calc R U P A 1
C46_1 C -0.0649(5) 0.2596(4) -0.2978(3) 0.0402(14) Uani 0.815(4) 1 d D U P A 1
H46_1 H -0.123548 0.251301 -0.333616 0.048 Uiso 0.815(4) 1 calc R U P A 1
C47_1 C -0.0514(6) 0.1751(4) -0.2747(3) 0.0368(13) Uani 0.815(4) 1 d D U P A 1
H47_1 H -0.099721 0.108822 -0.294442 0.044 Uiso 0.815(4) 1 calc R U P A 1
C48_1 C 0.0351(4) 0.1896(3) -0.2216(2) 0.0306(10) Uani 0.815(4) 1 d D U P A 1
S1_1 S 0.07095(10) 0.09786(9) -0.18326(6) 0.0352(3) Uani 0.815(4) 1 d D U P A 1
C42A_1 C 0.0873(13) 0.1305(9) -0.1753(7) 0.046(4) Uani 0.185(4) 1 d D U P A 2
H42A_1 H 0.057612 0.059065 -0.179905 0.055 Uiso 0.185(4) 1 calc R U P A 2
C43A_1 C 0.0405(14) 0.1878(12) -0.2154(8) 0.036(4) Uani 0.185(4) 1 d D U P A 2
C44A_1 C -0.054(2) 0.1566(16) -0.2667(13) 0.031(4) Uani 0.185(4) 1 d D U P A 2
H44A_1 H -0.098885 0.087656 -0.278685 0.037 Uiso 0.185(4) 1 calc R U P A 2
C45A_1 C -0.082(2) 0.2273(16) -0.2992(12) 0.033(4) Uani 0.185(4) 1 d D U P A 2
H45A_1 H -0.144965 0.205584 -0.334177 0.040 Uiso 0.185(4) 1 calc R U P A 2
C46A_1 C -0.021(2) 0.3283(16) -0.2824(11) 0.032(4) Uani 0.185(4) 1 d D U P A 2
H46A_1 H -0.041927 0.374464 -0.306280 0.038 Uiso 0.185(4) 1 calc R U P A 2
C47A_1 C 0.070(3) 0.3637(14) -0.2313(13) 0.036(4) Uani 0.185(4) 1 d D U P A 2
H47A_1 H 0.111842 0.433602 -0.219179 0.043 Uiso 0.185(4) 1 calc R U P A 2
C48A_1 C 0.100(2) 0.2926(13) -0.1979(13) 0.034(4) Uani 0.185(4) 1 d D U P A 2
S1A_1 S 0.2091(9) 0.3140(5) -0.1329(5) 0.0365(19) Uani 0.185(4) 1 d D U P A 2
C9_1 C 0.5649(2) 0.0315(2) 0.16471(12) 0.0291(6) Uani 1 1 d D . . . .
C10_1 C 0.6138(2) -0.0012(2) 0.20417(12) 0.0307(6) Uani 1 1 d D . . . .
C51_1 C 0.6761(2) -0.03442(19) 0.25274(12) 0.0302(6) Uani 1 1 d D U . . .
C52_1 C 0.6674(6) -0.1308(4) 0.2611(3) 0.0346(14) Uani 0.795(4) 1 d D U P B 1
H52_1 H 0.614729 -0.189761 0.233310 0.042 Uiso 0.795(4) 1 calc R U P B 1
C53_1 C 0.7440(6) -0.1358(4) 0.3148(3) 0.0303(11) Uani 0.795(4) 1 d D U P B 1
C54_1 C 0.7604(8) -0.2221(4) 0.3373(4) 0.0376(12) Uani 0.795(4) 1 d D U P B 1
H54_1 H 0.716817 -0.289376 0.315163 0.045 Uiso 0.795(4) 1 calc R U P B 1
C55_1 C 0.8404(7) -0.2079(4) 0.3919(3) 0.0397(13) Uani 0.795(4) 1 d D U P B 1
H55_1 H 0.850790 -0.266003 0.407462 0.048 Uiso 0.795(4) 1 calc R U P B 1
C56_1 C 0.9059(8) -0.1109(4) 0.4246(4) 0.0389(14) Uani 0.795(4) 1 d D U P B 1
H56_1 H 0.959535 -0.103269 0.462409 0.047 Uiso 0.795(4) 1 calc R U P B 1
C57_1 C 0.8944(7) -0.0247(4) 0.4029(3) 0.0348(13) Uani 0.795(4) 1 d D U P B 1
H57_1 H 0.940657 0.041602 0.424754 0.042 Uiso 0.795(4) 1 calc R U P B 1
C58_1 C 0.8127(5) -0.0380(3) 0.3479(2) 0.0300(10) Uani 0.795(4) 1 d D U P B 1
S2_1 S 0.77945(11) 0.05715(9) 0.31164(6) 0.0334(4) Uani 0.795(4) 1 d D U P B 1
C52A_1 C 0.7558(12) 0.0212(8) 0.3051(6) 0.032(3) Uani 0.205(4) 1 d D U P B 2
H52A_1 H 0.779986 0.094406 0.315689 0.038 Uiso 0.205(4) 1 calc R U P B 2
C53A_1 C 0.7994(15) -0.0410(11) 0.3427(7) 0.034(4) Uani 0.205(4) 1 d D U P B 2
C54A_1 C 0.881(3) -0.0104(15) 0.4001(12) 0.033(4) Uani 0.205(4) 1 d D U P B 2
H54A_1 H 0.913052 0.060860 0.419966 0.040 Uiso 0.205(4) 1 calc R U P B 2
C57A_1 C 0.915(3) -0.0852(18) 0.4270(14) 0.035(4) Uani 0.205(4) 1 d D U P B 2
H57A_1 H 0.975228 -0.065342 0.463184 0.042 Uiso 0.205(4) 1 calc R U P B 2
C55A_1 C 0.862(3) -0.1884(17) 0.4025(13) 0.037(4) Uani 0.205(4) 1 d D U P B 2
H55A_1 H 0.881497 -0.237460 0.424339 0.044 Uiso 0.205(4) 1 calc R U P B 2
C56A_1 C 0.781(3) -0.2215(14) 0.3467(14) 0.035(4) Uani 0.205(4) 1 d D U P B 2
H56A_1 H 0.746461 -0.292915 0.329084 0.042 Uiso 0.205(4) 1 calc R U P B 2
C58A_1 C 0.750(3) -0.1472(11) 0.3167(11) 0.032(4) Uani 0.205(4) 1 d D U P B 2
S2A_1 S 0.6474(6) -0.1658(4) 0.2486(3) 0.0354(15) Uani 0.205(4) 1 d D U P B 2
C3_2 C 0.3814(2) 1.0941(2) 0.52223(12) 0.0285(6) Uani 1 1 d . . . . .
C4_2 C 0.3644(2) 0.9938(2) 0.53147(12) 0.0281(6) Uani 1 1 d . . . . .
C5_2 C 0.4308(2) 0.9757(2) 0.58325(12) 0.0284(6) Uani 1 1 d . . . . .
H5_2 H 0.419320 0.907484 0.588527 0.034 Uiso 1 1 calc R U . . .
C6_2 C 0.5134(2) 1.0536(2) 0.62775(12) 0.0283(6) Uani 1 1 d . . . . .
C7_2 C 0.5294(2) 1.1543(2) 0.61906(12) 0.0290(6) Uani 1 1 d . . . . .
C8_2 C 0.4650(2) 1.1728(2) 0.56662(12) 0.0311(6) Uani 1 1 d . . . . .
H8_2 H 0.478009 1.240634 0.560726 0.037 Uiso 1 1 calc R U . . .
C11_2 C 0.2774(2) 0.9070(2) 0.48609(13) 0.0319(6) Uani 1 1 d . . . . .
O1_2 O 0.25912(17) 0.82351(15) 0.50954(9) 0.0378(5) Uani 1 1 d . . . . .
O2_2 O 0.2283(2) 0.90898(18) 0.43472(10) 0.0481(6) Uani 1 1 d . . . . .
F1_2 F 0.2608(2) 0.55038(17) 0.45334(10) 0.0623(6) Uani 1 1 d . . . . .
F2_2 F 0.0852(2) 0.45083(16) 0.61644(11) 0.0637(6) Uani 1 1 d . . . . .
F3_2 F 0.04094(19) 0.75845(16) 0.56537(11) 0.0615(6) Uani 1 1 d . . . . .
C21_2 C 0.1757(3) 0.7344(2) 0.46844(14) 0.0374(7) Uani 1 1 d . . . . .
H21A_2 H 0.207630 0.703462 0.430190 0.045 Uiso 1 1 calc R U . . .
H21B_2 H 0.103116 0.754841 0.453910 0.045 Uiso 1 1 calc R U . . .
C22_2 C 0.1527(2) 0.6587(2) 0.50795(13) 0.0329(6) Uani 1 1 d . . . . .
C23_2 C 0.1950(3) 0.5691(2) 0.49941(14) 0.0381(7) Uani 1 1 d . . . . .
C24_2 C 0.1735(3) 0.4972(2) 0.53428(15) 0.0437(7) Uani 1 1 d . . . . .
H24_2 H 0.202812 0.435583 0.526225 0.052 Uiso 1 1 calc R U . . .
C25_2 C 0.1074(3) 0.5195(2) 0.58113(15) 0.0421(7) Uani 1 1 d . . . . .
C26_2 C 0.0627(3) 0.6070(3) 0.59373(16) 0.0445(8) Uani 1 1 d . . . . .
H26_2 H 0.017686 0.620977 0.626791 0.053 Uiso 1 1 calc R U . . .
C27_2 C 0.0865(3) 0.6734(2) 0.55588(15) 0.0391(7) Uani 1 1 d . . . . .
C12_2 C 0.6093(2) 1.2476(2) 0.66419(13) 0.0322(6) Uani 1 1 d . . . . .
O3_2 O 0.6300(2) 1.23648(17) 0.72294(9) 0.0472(6) Uani 1 1 d . . . . .
O4_2 O 0.6472(2) 1.32427(18) 0.64884(11) 0.0577(7) Uani 1 1 d . . . . .
F4_2 F 0.66146(16) 1.20355(14) 0.85872(9) 0.0465(4) Uani 1 1 d . . . . .
F5_2 F 0.42919(16) 1.40345(14) 0.96745(9) 0.0497(5) Uani 1 1 d . . . . .
F6_2 F 0.58787(19) 1.49521(15) 0.79611(10) 0.0605(6) Uani 1 1 d . . . . .
C31_2 C 0.6992(3) 1.3246(2) 0.77317(14) 0.0443(8) Uani 1 1 d . . . . .
H31A_2 H 0.718910 1.385228 0.755696 0.053 Uiso 1 1 calc R U . . .
H31B_2 H 0.772224 1.307709 0.790582 0.053 Uiso 1 1 calc R U . . .
C32_2 C 0.6279(2) 1.3480(2) 0.82486(13) 0.0352(6) Uani 1 1 d . . . . .
C33_2 C 0.6103(3) 1.2858(2) 0.86635(13) 0.0345(6) Uani 1 1 d . . . . .
C34_2 C 0.5446(2) 1.3015(2) 0.91430(14) 0.0360(6) Uani 1 1 d . . . . .
H34_2 H 0.534588 1.256366 0.941472 0.043 Uiso 1 1 calc R U . . .
C35_2 C 0.4944(3) 1.3861(2) 0.92075(14) 0.0383(7) Uani 1 1 d . . . . .
C36_2 C 0.5067(3) 1.4531(2) 0.88219(16) 0.0446(8) Uani 1 1 d . . . . .
H36_2 H 0.471143 1.511165 0.887684 0.054 Uiso 1 1 calc R U . . .
C37_2 C 0.5733(3) 1.4311(2) 0.83531(14) 0.0416(7) Uani 1 1 d . . . . .
C2_2 C 0.3162(2) 1.1239(2) 0.47037(13) 0.0311(6) Uani 1 1 d D . . . .
C1_2 C 0.2703(2) 1.1582(2) 0.43275(13) 0.0364(7) Uani 1 1 d D . . . .
C41_2 C 0.2130(2) 1.1979(2) 0.38550(12) 0.0340(6) Uani 1 1 d D U . . .
C42_2 C 0.2390(6) 1.2958(4) 0.3793(3) 0.0323(12) Uani 0.855(3) 1 d D U P C 1
H42_2 H 0.298249 1.348897 0.407652 0.039 Uiso 0.855(3) 1 calc R U P C 1
C43_2 C 0.1677(5) 1.3110(3) 0.3254(3) 0.0335(9) Uani 0.855(3) 1 d D U P C 1
C44_2 C 0.1709(4) 1.4004(4) 0.3021(3) 0.0398(10) Uani 0.855(3) 1 d D U P C 1
H44_2 H 0.226106 1.462558 0.322914 0.048 Uiso 0.855(3) 1 calc R U P C 1
C45_2 C 0.0920(5) 1.3951(4) 0.2485(3) 0.0467(12) Uani 0.855(3) 1 d D U P C 1
H45_2 H 0.093877 1.454537 0.232518 0.056 Uiso 0.855(3) 1 calc R U P C 1
C46_2 C 0.0101(4) 1.3054(4) 0.2173(2) 0.0432(12) Uani 0.855(3) 1 d D U P C 1
H46_2 H -0.043862 1.305285 0.181215 0.052 Uiso 0.855(3) 1 calc R U P C 1
C47_2 C 0.0058(5) 1.2160(4) 0.2379(3) 0.0402(11) Uani 0.855(3) 1 d D U P C 1
H47_2 H -0.049392 1.154316 0.216092 0.048 Uiso 0.855(3) 1 calc R U P C 1
C48_2 C 0.0857(4) 1.2194(3) 0.29210(19) 0.0336(9) Uani 0.855(3) 1 d D U P C 1
S1_2 S 0.10078(9) 1.11950(8) 0.32739(5) 0.0341(3) Uani 0.855(3) 1 d D U P C 1
C42A_2 C 0.1238(15) 1.1470(10) 0.3363(8) 0.037(4) Uani 0.145(3) 1 d D U P C 2
H42A_2 H 0.087836 1.075994 0.328270 0.044 Uiso 0.145(3) 1 calc R U P C 2
C43A_2 C 0.0910(16) 1.2134(13) 0.2985(8) 0.036(4) Uani 0.145(3) 1 d D U P C 2
C44A_2 C 0.005(3) 1.1915(18) 0.2432(15) 0.035(4) Uani 0.145(3) 1 d D U P C 2
H44A_2 H -0.041776 1.123905 0.226231 0.042 Uiso 0.145(3) 1 calc R U P C 2
C45A_2 C -0.010(2) 1.2693(18) 0.2141(12) 0.035(4) Uani 0.145(3) 1 d D U P C 2
H45A_2 H -0.066515 1.254056 0.176527 0.042 Uiso 0.145(3) 1 calc R U P C 2
C46A_2 C 0.056(2) 1.3685(18) 0.2382(12) 0.035(4) Uani 0.145(3) 1 d D U P C 2
H46A_2 H 0.042819 1.420254 0.217147 0.042 Uiso 0.145(3) 1 calc R U P C 2
C47A_2 C 0.140(3) 1.3940(15) 0.2926(14) 0.037(4) Uani 0.145(3) 1 d D U P C 2
H47A_2 H 0.183066 1.462968 0.310046 0.044 Uiso 0.145(3) 1 calc R U P C 2
C48A_2 C 0.160(3) 1.3149(14) 0.3212(15) 0.030(4) Uani 0.145(3) 1 d D U P C 2
S1A_2 S 0.2595(10) 1.3234(5) 0.3890(6) 0.037(2) Uani 0.145(3) 1 d D U P C 2
C9_2 C 0.5783(2) 1.0244(2) 0.67865(12) 0.0297(6) Uani 1 1 d D . . . .
C10_2 C 0.6244(2) 0.9897(2) 0.71791(12) 0.0327(6) Uani 1 1 d D . . . .
C51_2 C 0.6799(2) 0.9491(2) 0.76474(11) 0.0297(6) Uani 1 1 d D U . . .
C52_2 C 0.7666(7) 1.0002(5) 0.8149(4) 0.0333(17) Uani 0.738(4) 1 d D U P D 1
H52_2 H 0.799632 1.072060 0.823936 0.040 Uiso 0.738(4) 1 calc R U P D 1
C53_2 C 0.8027(7) 0.9348(5) 0.8523(4) 0.0306(13) Uani 0.738(4) 1 d D U P D 1
C54_2 C 0.8916(8) 0.9595(5) 0.9066(4) 0.0355(13) Uani 0.738(4) 1 d D U P D 1
H54_2 H 0.937784 1.027567 0.922209 0.043 Uiso 0.738(4) 1 calc R U P D 1
C55_2 C 0.9105(6) 0.8832(4) 0.9366(3) 0.0353(13) Uani 0.738(4) 1 d D U P D 1
H55_2 H 0.968712 0.900018 0.973702 0.042 Uiso 0.738(4) 1 calc R U P D 1
C56_2 C 0.8458(5) 0.7827(4) 0.9135(3) 0.0333(14) Uani 0.738(4) 1 d D U P D 1
H56_2 H 0.860065 0.732000 0.935265 0.040 Uiso 0.738(4) 1 calc R U P D 1
C57_2 C 0.7609(7) 0.7550(5) 0.8593(4) 0.0343(14) Uani 0.738(4) 1 d D U P D 1
H57_2 H 0.717695 0.685857 0.843209 0.041 Uiso 0.738(4) 1 calc R U P D 1
C58_2 C 0.7405(5) 0.8317(4) 0.8287(3) 0.0284(13) Uani 0.738(4) 1 d D U P D 1
S2_2 S 0.63972(14) 0.81917(11) 0.76091(7) 0.0322(4) Uani 0.738(4) 1 d D U P D 1
C52A_2 C 0.6596(12) 0.8489(7) 0.7694(6) 0.030(3) Uani 0.262(4) 1 d D U P D 2
H52A_2 H 0.603404 0.793966 0.740286 0.036 Uiso 0.262(4) 1 calc R U P D 2
C53A_2 C 0.7326(13) 0.8369(9) 0.8230(7) 0.027(3) Uani 0.262(4) 1 d D U P D 2
C54A_2 C 0.7377(19) 0.7481(10) 0.8456(9) 0.029(3) Uani 0.262(4) 1 d D U P D 2
H54A_2 H 0.688504 0.683247 0.823408 0.035 Uiso 0.262(4) 1 calc R U P D 2
C55A_2 C 0.8154(17) 0.7574(12) 0.9003(9) 0.034(3) Uani 0.262(4) 1 d D U P D 2
H55A_2 H 0.815621 0.698715 0.916866 0.041 Uiso 0.262(4) 1 calc R U P D 2
C56A_2 C 0.8927(17) 0.8487(12) 0.9318(9) 0.034(3) Uani 0.262(4) 1 d D U P D 2
H56A_2 H 0.950417 0.849947 0.966423 0.041 Uiso 0.262(4) 1 calc R U P D 2
C57A_2 C 0.887(2) 0.9383(12) 0.9133(10) 0.031(3) Uani 0.262(4) 1 d D U P D 2
H57A_2 H 0.932549 1.003270 0.938029 0.038 Uiso 0.262(4) 1 calc R U P D 2
C58A_2 C 0.811(2) 0.9302(10) 0.8567(10) 0.028(3) Uani 0.262(4) 1 d D U P D 2
S2A_2 S 0.7881(5) 1.0291(4) 0.8218(3) 0.0336(13) Uani 0.262(4) 1 d D U P D 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
C3_1 C8_1 1.393(4) . ?
C3_1 C4_1 1.414(4) . ?
C3_1 C2_1 1.457(4) . ?
C4_1 C5_1 1.388(4) . ?
C4_1 C11_1 1.490(4) . ?
C5_1 C6_1 1.388(4) . ?
C5_1 H5_1 0.9500 . ?
C6_1 C7_1 1.419(4) . ?
C6_1 C9_1 1.441(4) . ?
C7_1 C8_1 1.394(4) . ?
C7_1 C12_1 1.487(4) . ?
C8_1 H8_1 0.9500 . ?
C11_1 O2_1 1.198(3) . ?
C11_1 O1_1 1.345(3) . ?
O1_1 C21_1 1.449(3) . ?
F1_1 C23_1 1.344(3) . ?
F2_1 C25_1 1.356(3) . ?
F3_1 C27_1 1.348(3) . ?
C21_1 C22_1 1.496(4) . ?
C21_1 H21A_1 0.9900 . ?
C21_1 H21B_1 0.9900 . ?
C22_1 C23_1 1.381(4) . ?
C22_1 C27_1 1.387(4) . ?
C23_1 C24_1 1.383(4) . ?
C24_1 C25_1 1.372(5) . ?
C24_1 H24_1 0.9500 . ?
C25_1 C26_1 1.368(5) . ?
C26_1 C27_1 1.374(4) . ?
C26_1 H26_1 0.9500 . ?
C12_1 O4_1 1.200(4) . ?
C12_1 O3_1 1.326(4) . ?
O3_1 C31_1 1.456(3) . ?
F4_1 C33_1 1.350(4) . ?
F5_1 C35_1 1.349(4) . ?
F6_1 C37_1 1.350(4) . ?
C31_1 C32_1 1.495(4) . ?
C31_1 H31A_1 0.9900 . ?
C31_1 H31B_1 0.9900 . ?
C32_1 C37_1 1.384(5) . ?
C32_1 C33_1 1.389(4) . ?
C33_1 C34_1 1.375(5) . ?
C34_1 C35_1 1.369(5) . ?
C34_1 H34_1 0.9500 . ?
C35_1 C36_1 1.368(5) . ?
C36_1 C37_1 1.372(5) . ?
C36_1 H36_1 0.9500 . ?
C2_1 C1_1 1.166(4) . ?
C1_1 C41_1 1.430(3) . ?
C41_1 C42_1 1.366(6) . ?
C41_1 C42A_1 1.370(8) . ?
C41_1 S1A_1 1.701(6) . ?
C41_1 S1_1 1.717(3) . ?
C42_1 C43_1 1.422(6) . ?
C42_1 H42_1 0.9500 . ?
C43_1 C48_1 1.412(4) . ?
C43_1 C44_1 1.413(5) . ?
C44_1 C45_1 1.382(5) . ?
C44_1 H44_1 0.9500 . ?
C45_1 C46_1 1.379(5) . ?
C45_1 H45_1 0.9500 . ?
C46_1 C47_1 1.384(5) . ?
C46_1 H46_1 0.9500 . ?
C47_1 C48_1 1.401(5) . ?
C47_1 H47_1 0.9500 . ?
C48_1 S1_1 1.739(4) . ?
C42A_1 C43A_1 1.426(8) . ?
C42A_1 H42A_1 0.9500 . ?
C43A_1 C48A_1 1.413(7) . ?
C43A_1 C44A_1 1.414(8) . ?
C44A_1 C45A_1 1.380(8) . ?
C44A_1 H44A_1 0.9500 . ?
C45A_1 C46A_1 1.377(8) . ?
C45A_1 H45A_1 0.9500 . ?
C46A_1 C47A_1 1.384(8) . ?
C46A_1 H46A_1 0.9500 . ?
C47A_1 C48A_1 1.403(8) . ?
C47A_1 H47A_1 0.9500 . ?
C48A_1 S1A_1 1.732(8) . ?
C9_1 C10_1 1.192(3) . ?
C10_1 C51_1 1.420(3) . ?
C51_1 C52_1 1.353(6) . ?
C51_1 C52A_1 1.359(7) . ?
C51_1 S2A_1 1.738(5) . ?
C51_1 S2_1 1.740(3) . ?
C52_1 C53_1 1.413(6) . ?
C52_1 H52_1 0.9500 . ?
C53_1 C58_1 1.406(4) . ?
C53_1 C54_1 1.409(5) . ?
C54_1 C55_1 1.379(5) . ?
C54_1 H54_1 0.9500 . ?
C55_1 C56_1 1.384(5) . ?
C55_1 H55_1 0.9500 . ?
C56_1 C57_1 1.384(5) . ?
C56_1 H56_1 0.9500 . ?
C57_1 C58_1 1.400(5) . ?
C57_1 H57_1 0.9500 . ?
C58_1 S2_1 1.742(4) . ?
C52A_1 C53A_1 1.424(8) . ?
C52A_1 H52A_1 0.9500 . ?
C53A_1 C58A_1 1.410(7) . ?
C53A_1 C54A_1 1.413(8) . ?
C54A_1 C57A_1 1.379(8) . ?
C54A_1 H54A_1 0.9500 . ?
C57A_1 C55A_1 1.380(8) . ?
C57A_1 H57A_1 0.9500 . ?
C55A_1 C56A_1 1.382(8) . ?
C55A_1 H55A_1 0.9500 . ?
C56A_1 C58A_1 1.402(8) . ?
C56A_1 H56A_1 0.9500 . ?
C58A_1 S2A_1 1.734(8) . ?
C3_2 C8_2 1.403(4) . ?
C3_2 C4_2 1.409(4) . ?
C3_2 C2_2 1.466(4) . ?
C4_2 C5_2 1.390(4) . ?
C4_2 C11_2 1.486(4) . ?
C5_2 C6_2 1.393(4) . ?
C5_2 H5_2 0.9500 . ?
C6_2 C7_2 1.410(4) . ?
C6_2 C9_2 1.443(4) . ?
C7_2 C8_2 1.392(4) . ?
C7_2 C12_2 1.497(4) . ?
C8_2 H8_2 0.9500 . ?
C11_2 O2_2 1.204(3) . ?
C11_2 O1_2 1.345(3) . ?
O1_2 C21_2 1.449(3) . ?
F1_2 C23_2 1.348(3) . ?
F2_2 C25_2 1.353(3) . ?
F3_2 C27_2 1.346(3) . ?
C21_2 C22_2 1.499(4) . ?
C21_2 H21A_2 0.9900 . ?
C21_2 H21B_2 0.9900 . ?
C22_2 C27_2 1.378(4) . ?
C22_2 C23_2 1.379(4) . ?
C23_2 C24_2 1.381(4) . ?
C24_2 C25_2 1.370(5) . ?
C24_2 H24_2 0.9500 . ?
C25_2 C26_2 1.371(5) . ?
C26_2 C27_2 1.374(4) . ?
C26_2 H26_2 0.9500 . ?
C12_2 O4_2 1.198(4) . ?
C12_2 O3_2 1.320(3) . ?
O3_2 C31_2 1.457(3) . ?
F4_2 C33_2 1.351(3) . ?
F5_2 C35_2 1.352(3) . ?
F6_2 C37_2 1.360(3) . ?
C31_2 C32_2 1.496(4) . ?
C31_2 H31A_2 0.9900 . ?
C31_2 H31B_2 0.9900 . ?
C32_2 C33_2 1.384(4) . ?
C32_2 C37_2 1.387(4) . ?
C33_2 C34_2 1.375(4) . ?
C34_2 C35_2 1.373(4) . ?
C34_2 H34_2 0.9500 . ?
C35_2 C36_2 1.377(4) . ?
C36_2 C37_2 1.374(5) . ?
C36_2 H36_2 0.9500 . ?
C2_2 C1_2 1.158(4) . ?
C1_2 C41_2 1.426(3) . ?
C41_2 C42_2 1.355(5) . ?
C41_2 C42A_2 1.365(8) . ?
C41_2 S1A_2 1.680(6) . ?
C41_2 S1_2 1.722(3) . ?
C42_2 C43_2 1.437(6) . ?
C42_2 H42_2 0.9500 . ?
C43_2 C48_2 1.415(4) . ?
C43_2 C44_2 1.420(4) . ?
C44_2 C45_2 1.384(5) . ?
C44_2 H44_2 0.9500 . ?
C45_2 C46_2 1.387(5) . ?
C45_2 H45_2 0.9500 . ?
C46_2 C47_2 1.387(5) . ?
C46_2 H46_2 0.9500 . ?
C47_2 C48_2 1.406(4) . ?
C47_2 H47_2 0.9500 . ?
C48_2 S1_2 1.734(4) . ?
C42A_2 C43A_2 1.428(8) . ?
C42A_2 H42A_2 0.9500 . ?
C43A_2 C44A_2 1.414(8) . ?
C43A_2 C48A_2 1.415(7) . ?
C44A_2 C45A_2 1.380(8) . ?
C44A_2 H44A_2 0.9500 . ?
C45A_2 C46A_2 1.378(8) . ?
C45A_2 H45A_2 0.9500 . ?
C46A_2 C47A_2 1.384(8) . ?
C46A_2 H46A_2 0.9500 . ?
C47A_2 C48A_2 1.402(8) . ?
C47A_2 H47A_2 0.9500 . ?
C48A_2 S1A_2 1.742(8) . ?
C9_2 C10_2 1.191(3) . ?
C10_2 C51_2 1.416(3) . ?
C51_2 C52_2 1.360(6) . ?
C51_2 C52A_2 1.372(7) . ?
C51_2 S2A_2 1.690(5) . ?
C51_2 S2_2 1.727(3) . ?
C52_2 C53_2 1.425(7) . ?
C52_2 H52_2 0.9500 . ?
C53_2 C58_2 1.408(5) . ?
C53_2 C54_2 1.416(5) . ?
C54_2 C55_2 1.385(5) . ?
C54_2 H54_2 0.9500 . ?
C55_2 C56_2 1.387(6) . ?
C55_2 H55_2 0.9500 . ?
C56_2 C57_2 1.384(5) . ?
C56_2 H56_2 0.9500 . ?
C57_2 C58_2 1.402(5) . ?
C57_2 H57_2 0.9500 . ?
C58_2 S2_2 1.736(4) . ?
C52A_2 C53A_2 1.426(8) . ?
C52A_2 H52A_2 0.9500 . ?
C53A_2 C58A_2 1.412(7) . ?
C53A_2 C54A_2 1.413(8) . ?
C54A_2 C55A_2 1.380(8) . ?
C54A_2 H54A_2 0.9500 . ?
C55A_2 C56A_2 1.378(8) . ?
C55A_2 H55A_2 0.9500 . ?
C56A_2 C57A_2 1.381(8) . ?
C56A_2 H56A_2 0.9500 . ?
C57A_2 C58A_2 1.403(8) . ?
C57A_2 H57A_2 0.9500 . ?
C58A_2 S2A_2 1.737(7) . ?

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
C8_1 C3_1 C4_1 118.2(2) . . ?
C8_1 C3_1 C2_1 118.0(2) . . ?
C4_1 C3_1 C2_1 123.8(3) . . ?
C5_1 C4_1 C3_1 118.9(2) . . ?
C5_1 C4_1 C11_1 119.8(2) . . ?
C3_1 C4_1 C11_1 121.2(2) . . ?
C6_1 C5_1 C4_1 123.3(3) . . ?
C6_1 C5_1 H5_1 118.3 . . ?
C4_1 C5_1 H5_1 118.3 . . ?
C5_1 C6_1 C7_1 117.8(2) . . ?
C5_1 C6_1 C9_1 117.5(2) . . ?
C7_1 C6_1 C9_1 124.6(2) . . ?
C8_1 C7_1 C6_1 119.0(3) . . ?
C8_1 C7_1 C12_1 116.0(2) . . ?
C6_1 C7_1 C12_1 124.9(2) . . ?
C3_1 C8_1 C7_1 122.7(3) . . ?
C3_1 C8_1 H8_1 118.7 . . ?
C7_1 C8_1 H8_1 118.7 . . ?
O2_1 C11_1 O1_1 123.0(3) . . ?
O2_1 C11_1 C4_1 125.9(3) . . ?
O1_1 C11_1 C4_1 111.1(2) . . ?
C11_1 O1_1 C21_1 115.7(2) . . ?
O1_1 C21_1 C22_1 106.1(2) . . ?
O1_1 C21_1 H21A_1 110.5 . . ?
C22_1 C21_1 H21A_1 110.5 . . ?
O1_1 C21_1 H21B_1 110.5 . . ?
C22_1 C21_1 H21B_1 110.5 . . ?
H21A_1 C21_1 H21B_1 108.7 . . ?
C23_1 C22_1 C27_1 115.0(3) . . ?
C23_1 C22_1 C21_1 123.5(3) . . ?
C27_1 C22_1 C21_1 121.5(3) . . ?
F1_1 C23_1 C22_1 117.8(3) . . ?
F1_1 C23_1 C24_1 118.2(3) . . ?
C22_1 C23_1 C24_1 124.1(3) . . ?
C25_1 C24_1 C23_1 116.3(3) . . ?
C25_1 C24_1 H24_1 121.9 . . ?
C23_1 C24_1 H24_1 121.9 . . ?
F2_1 C25_1 C26_1 118.0(3) . . ?
F2_1 C25_1 C24_1 118.1(3) . . ?
C26_1 C25_1 C24_1 123.9(3) . . ?
C25_1 C26_1 C27_1 116.3(3) . . ?
C25_1 C26_1 H26_1 121.9 . . ?
C27_1 C26_1 H26_1 121.9 . . ?
F3_1 C27_1 C26_1 118.4(3) . . ?
F3_1 C27_1 C22_1 117.1(3) . . ?
C26_1 C27_1 C22_1 124.5(3) . . ?
O4_1 C12_1 O3_1 123.1(3) . . ?
O4_1 C12_1 C7_1 123.0(3) . . ?
O3_1 C12_1 C7_1 113.9(2) . . ?
C12_1 O3_1 C31_1 116.9(2) . . ?
O3_1 C31_1 C32_1 111.3(2) . . ?
O3_1 C31_1 H31A_1 109.4 . . ?
C32_1 C31_1 H31A_1 109.4 . . ?
O3_1 C31_1 H31B_1 109.4 . . ?
C32_1 C31_1 H31B_1 109.4 . . ?
H31A_1 C31_1 H31B_1 108.0 . . ?
C37_1 C32_1 C33_1 115.1(3) . . ?
C37_1 C32_1 C31_1 122.1(3) . . ?
C33_1 C32_1 C31_1 122.7(3) . . ?
F4_1 C33_1 C34_1 117.7(3) . . ?
F4_1 C33_1 C32_1 118.7(3) . . ?
C34_1 C33_1 C32_1 123.6(3) . . ?
C35_1 C34_1 C33_1 116.6(3) . . ?
C35_1 C34_1 H34_1 121.7 . . ?
C33_1 C34_1 H34_1 121.7 . . ?
F5_1 C35_1 C36_1 118.1(3) . . ?
F5_1 C35_1 C34_1 117.9(3) . . ?
C36_1 C35_1 C34_1 124.0(3) . . ?
C35_1 C36_1 C37_1 116.2(3) . . ?
C35_1 C36_1 H36_1 121.9 . . ?
C37_1 C36_1 H36_1 121.9 . . ?
F6_1 C37_1 C36_1 118.3(3) . . ?
F6_1 C37_1 C32_1 117.3(3) . . ?
C36_1 C37_1 C32_1 124.4(3) . . ?
C1_1 C2_1 C3_1 174.1(3) . . ?
C2_1 C1_1 C41_1 176.4(3) . . ?
C42_1 C41_1 C1_1 128.2(3) . . ?
C42A_1 C41_1 C1_1 128.5(5) . . ?
C42A_1 C41_1 S1A_1 111.7(5) . . ?
C1_1 C41_1 S1A_1 119.8(3) . . ?
C42_1 C41_1 S1_1 113.0(3) . . ?
C1_1 C41_1 S1_1 118.8(2) . . ?
C41_1 C42_1 C43_1 112.7(4) . . ?
C41_1 C42_1 H42_1 123.7 . . ?
C43_1 C42_1 H42_1 123.7 . . ?
C48_1 C43_1 C44_1 118.7(4) . . ?
C48_1 C43_1 C42_1 112.0(4) . . ?
C44_1 C43_1 C42_1 129.3(4) . . ?
C45_1 C44_1 C43_1 118.9(4) . . ?
C45_1 C44_1 H44_1 120.5 . . ?
C43_1 C44_1 H44_1 120.5 . . ?
C46_1 C45_1 C44_1 121.9(4) . . ?
C46_1 C45_1 H45_1 119.1 . . ?
C44_1 C45_1 H45_1 119.1 . . ?
C45_1 C46_1 C47_1 120.8(4) . . ?
C45_1 C46_1 H46_1 119.6 . . ?
C47_1 C46_1 H46_1 119.6 . . ?
C46_1 C47_1 C48_1 118.5(4) . . ?
C46_1 C47_1 H47_1 120.8 . . ?
C48_1 C47_1 H47_1 120.8 . . ?
C47_1 C48_1 C43_1 121.3(4) . . ?
C47_1 C48_1 S1_1 128.0(3) . . ?
C43_1 C48_1 S1_1 110.7(3) . . ?
C41_1 S1_1 C48_1 91.62(16) . . ?
C41_1 C42A_1 C43A_1 113.3(8) . . ?
C41_1 C42A_1 H42A_1 123.4 . . ?
C43A_1 C42A_1 H42A_1 123.4 . . ?
C48A_1 C43A_1 C44A_1 117.6(9) . . ?
C48A_1 C43A_1 C42A_1 112.0(8) . . ?
C44A_1 C43A_1 C42A_1 130.3(10) . . ?
C45A_1 C44A_1 C43A_1 119.3(10) . . ?
C45A_1 C44A_1 H44A_1 120.3 . . ?
C43A_1 C44A_1 H44A_1 120.3 . . ?
C46A_1 C45A_1 C44A_1 121.9(10) . . ?
C46A_1 C45A_1 H45A_1 119.0 . . ?
C44A_1 C45A_1 H45A_1 119.0 . . ?
C45A_1 C46A_1 C47A_1 121.0(10) . . ?
C45A_1 C46A_1 H46A_1 119.5 . . ?
C47A_1 C46A_1 H46A_1 119.5 . . ?
C46A_1 C47A_1 C48A_1 117.6(9) . . ?
C46A_1 C47A_1 H47A_1 121.2 . . ?
C48A_1 C47A_1 H47A_1 121.2 . . ?
C47A_1 C48A_1 C43A_1 122.4(9) . . ?
C47A_1 C48A_1 S1A_1 128.0(9) . . ?
C43A_1 C48A_1 S1A_1 109.6(7) . . ?
C41_1 S1A_1 C48A_1 93.4(5) . . ?
C10_1 C9_1 C6_1 173.9(3) . . ?
C9_1 C10_1 C51_1 176.7(3) . . ?
C52_1 C51_1 C10_1 129.1(3) . . ?
C52A_1 C51_1 C10_1 130.2(5) . . ?
C52A_1 C51_1 S2A_1 111.9(5) . . ?
C10_1 C51_1 S2A_1 117.8(3) . . ?
C52_1 C51_1 S2_1 112.2(3) . . ?
C10_1 C51_1 S2_1 118.69(19) . . ?
C51_1 C52_1 C53_1 113.9(4) . . ?
C51_1 C52_1 H52_1 123.1 . . ?
C53_1 C52_1 H52_1 123.1 . . ?
C58_1 C53_1 C54_1 118.6(4) . . ?
C58_1 C53_1 C52_1 111.8(4) . . ?
C54_1 C53_1 C52_1 129.6(4) . . ?
C55_1 C54_1 C53_1 119.3(4) . . ?
C55_1 C54_1 H54_1 120.3 . . ?
C53_1 C54_1 H54_1 120.3 . . ?
C54_1 C55_1 C56_1 121.3(4) . . ?
C54_1 C55_1 H55_1 119.3 . . ?
C56_1 C55_1 H55_1 119.3 . . ?
C57_1 C56_1 C55_1 121.0(4) . . ?
C57_1 C56_1 H56_1 119.5 . . ?
C55_1 C56_1 H56_1 119.5 . . ?
C56_1 C57_1 C58_1 118.2(4) . . ?
C56_1 C57_1 H57_1 120.9 . . ?
C58_1 C57_1 H57_1 120.9 . . ?
C57_1 C58_1 C53_1 121.5(4) . . ?
C57_1 C58_1 S2_1 127.4(3) . . ?
C53_1 C58_1 S2_1 111.1(3) . . ?
C51_1 S2_1 C58_1 91.02(17) . . ?
C51_1 C52A_1 C53A_1 113.4(7) . . ?
C51_1 C52A_1 H52A_1 123.3 . . ?
C53A_1 C52A_1 H52A_1 123.3 . . ?
C58A_1 C53A_1 C54A_1 118.6(9) . . ?
C58A_1 C53A_1 C52A_1 112.2(8) . . ?
C54A_1 C53A_1 C52A_1 129.2(10) . . ?
C57A_1 C54A_1 C53A_1 119.2(10) . . ?
C57A_1 C54A_1 H54A_1 120.4 . . ?
C53A_1 C54A_1 H54A_1 120.4 . . ?
C54A_1 C57A_1 C55A_1 121.3(11) . . ?
C54A_1 C57A_1 H57A_1 119.3 . . ?
C55A_1 C57A_1 H57A_1 119.3 . . ?
C57A_1 C55A_1 C56A_1 121.1(11) . . ?
C57A_1 C55A_1 H55A_1 119.5 . . ?
C56A_1 C55A_1 H55A_1 119.5 . . ?
C55A_1 C56A_1 C58A_1 118.4(10) . . ?
C55A_1 C56A_1 H56A_1 120.8 . . ?
C58A_1 C56A_1 H56A_1 120.8 . . ?
C56A_1 C58A_1 C53A_1 121.2(9) . . ?
C56A_1 C58A_1 S2A_1 128.3(9) . . ?
C53A_1 C58A_1 S2A_1 110.5(7) . . ?
C58A_1 S2A_1 C51_1 91.9(5) . . ?
C8_2 C3_2 C4_2 118.1(2) . . ?
C8_2 C3_2 C2_2 116.8(2) . . ?
C4_2 C3_2 C2_2 125.0(2) . . ?
C5_2 C4_2 C3_2 119.5(2) . . ?
C5_2 C4_2 C11_2 119.7(2) . . ?
C3_2 C4_2 C11_2 120.8(2) . . ?
C4_2 C5_2 C6_2 122.7(3) . . ?
C4_2 C5_2 H5_2 118.7 . . ?
C6_2 C5_2 H5_2 118.7 . . ?
C5_2 C6_2 C7_2 117.9(2) . . ?
C5_2 C6_2 C9_2 117.3(2) . . ?
C7_2 C6_2 C9_2 124.8(2) . . ?
C8_2 C7_2 C6_2 119.9(3) . . ?
C8_2 C7_2 C12_2 115.3(2) . . ?
C6_2 C7_2 C12_2 124.7(2) . . ?
C7_2 C8_2 C3_2 121.9(3) . . ?
C7_2 C8_2 H8_2 119.0 . . ?
C3_2 C8_2 H8_2 119.0 . . ?
O2_2 C11_2 O1_2 123.1(3) . . ?
O2_2 C11_2 C4_2 125.6(3) . . ?
O1_2 C11_2 C4_2 111.3(2) . . ?
C11_2 O1_2 C21_2 115.4(2) . . ?
O1_2 C21_2 C22_2 106.5(2) . . ?
O1_2 C21_2 H21A_2 110.4 . . ?
C22_2 C21_2 H21A_2 110.4 . . ?
O1_2 C21_2 H21B_2 110.4 . . ?
C22_2 C21_2 H21B_2 110.4 . . ?
H21A_2 C21_2 H21B_2 108.6 . . ?
C27_2 C22_2 C23_2 114.6(3) . . ?
C27_2 C22_2 C21_2 122.1(3) . . ?
C23_2 C22_2 C21_2 123.2(3) . . ?
F1_2 C23_2 C22_2 117.6(3) . . ?
F1_2 C23_2 C24_2 118.0(3) . . ?
C22_2 C23_2 C24_2 124.5(3) . . ?
C25_2 C24_2 C23_2 116.3(3) . . ?
C25_2 C24_2 H24_2 121.9 . . ?
C23_2 C24_2 H24_2 121.9 . . ?
F2_2 C25_2 C24_2 117.8(3) . . ?
F2_2 C25_2 C26_2 118.7(3) . . ?
C24_2 C25_2 C26_2 123.5(3) . . ?
C25_2 C26_2 C27_2 116.3(3) . . ?
C25_2 C26_2 H26_2 121.9 . . ?
C27_2 C26_2 H26_2 121.9 . . ?
F3_2 C27_2 C26_2 118.0(3) . . ?
F3_2 C27_2 C22_2 117.2(3) . . ?
C26_2 C27_2 C22_2 124.8(3) . . ?
O4_2 C12_2 O3_2 124.3(3) . . ?
O4_2 C12_2 C7_2 123.6(3) . . ?
O3_2 C12_2 C7_2 112.0(2) . . ?
C12_2 O3_2 C31_2 118.0(2) . . ?
O3_2 C31_2 C32_2 107.3(2) . . ?
O3_2 C31_2 H31A_2 110.3 . . ?
C32_2 C31_2 H31A_2 110.3 . . ?
O3_2 C31_2 H31B_2 110.3 . . ?
C32_2 C31_2 H31B_2 110.3 . . ?
H31A_2 C31_2 H31B_2 108.5 . . ?
C33_2 C32_2 C37_2 114.3(3) . . ?
C33_2 C32_2 C31_2 121.5(3) . . ?
C37_2 C32_2 C31_2 124.2(3) . . ?
F4_2 C33_2 C34_2 118.0(3) . . ?
F4_2 C33_2 C32_2 117.2(3) . . ?
C34_2 C33_2 C32_2 124.8(3) . . ?
C35_2 C34_2 C33_2 116.3(3) . . ?
C35_2 C34_2 H34_2 121.8 . . ?
C33_2 C34_2 H34_2 121.8 . . ?
F5_2 C35_2 C34_2 117.7(3) . . ?
F5_2 C35_2 C36_2 118.8(3) . . ?
C34_2 C35_2 C36_2 123.5(3) . . ?
C37_2 C36_2 C35_2 116.2(3) . . ?
C37_2 C36_2 H36_2 121.9 . . ?
C35_2 C36_2 H36_2 121.9 . . ?
F6_2 C37_2 C36_2 118.3(3) . . ?
F6_2 C37_2 C32_2 116.9(3) . . ?
C36_2 C37_2 C32_2 124.8(3) . . ?
C1_2 C2_2 C3_2 172.8(3) . . ?
C2_2 C1_2 C41_2 178.7(3) . . ?
C42_2 C41_2 C1_2 126.3(3) . . ?
C42A_2 C41_2 C1_2 128.5(6) . . ?
C42A_2 C41_2 S1A_2 114.2(6) . . ?
C1_2 C41_2 S1A_2 117.3(4) . . ?
C42_2 C41_2 S1_2 112.8(3) . . ?
C1_2 C41_2 S1_2 120.9(2) . . ?
C41_2 C42_2 C43_2 113.0(4) . . ?
C41_2 C42_2 H42_2 123.5 . . ?
C43_2 C42_2 H42_2 123.5 . . ?
C48_2 C43_2 C44_2 118.7(3) . . ?
C48_2 C43_2 C42_2 111.5(3) . . ?
C44_2 C43_2 C42_2 129.8(4) . . ?
C45_2 C44_2 C43_2 118.6(4) . . ?
C45_2 C44_2 H44_2 120.7 . . ?
C43_2 C44_2 H44_2 120.7 . . ?
C44_2 C45_2 C46_2 121.9(4) . . ?
C44_2 C45_2 H45_2 119.0 . . ?
C46_2 C45_2 H45_2 119.0 . . ?
C45_2 C46_2 C47_2 121.1(4) . . ?
C45_2 C46_2 H46_2 119.5 . . ?
C47_2 C46_2 H46_2 119.5 . . ?
C46_2 C47_2 C48_2 118.0(4) . . ?
C46_2 C47_2 H47_2 121.0 . . ?
C48_2 C47_2 H47_2 121.0 . . ?
C47_2 C48_2 C43_2 121.6(4) . . ?
C47_2 C48_2 S1_2 127.7(3) . . ?
C43_2 C48_2 S1_2 110.7(3) . . ?
C41_2 S1_2 C48_2 91.99(16) . . ?
C41_2 C42A_2 C43A_2 111.8(8) . . ?
C41_2 C42A_2 H42A_2 124.1 . . ?
C43A_2 C42A_2 H42A_2 124.1 . . ?
C44A_2 C43A_2 C48A_2 118.0(9) . . ?
C44A_2 C43A_2 C42A_2 130.0(10) . . ?
C48A_2 C43A_2 C42A_2 112.0(8) . . ?
C45A_2 C44A_2 C43A_2 119.4(10) . . ?
C45A_2 C44A_2 H44A_2 120.3 . . ?
C43A_2 C44A_2 H44A_2 120.3 . . ?
C46A_2 C45A_2 C44A_2 121.6(11) . . ?
C46A_2 C45A_2 H45A_2 119.2 . . ?
C44A_2 C45A_2 H45A_2 119.2 . . ?
C45A_2 C46A_2 C47A_2 121.2(10) . . ?
C45A_2 C46A_2 H46A_2 119.4 . . ?
C47A_2 C46A_2 H46A_2 119.4 . . ?
C46A_2 C47A_2 C48A_2 118.0(9) . . ?
C46A_2 C47A_2 H47A_2 121.0 . . ?
C48A_2 C47A_2 H47A_2 121.0 . . ?
C47A_2 C48A_2 C43A_2 121.7(9) . . ?
C47A_2 C48A_2 S1A_2 128.3(9) . . ?
C43A_2 C48A_2 S1A_2 109.9(7) . . ?
C41_2 S1A_2 C48A_2 92.1(5) . . ?
C10_2 C9_2 C6_2 172.8(3) . . ?
C9_2 C10_2 C51_2 179.5(3) . . ?
C52_2 C51_2 C10_2 127.9(4) . . ?
C52A_2 C51_2 C10_2 127.9(5) . . ?
C52A_2 C51_2 S2A_2 113.4(5) . . ?
C10_2 C51_2 S2A_2 118.7(3) . . ?
C52_2 C51_2 S2_2 112.3(3) . . ?
C10_2 C51_2 S2_2 119.7(2) . . ?
C51_2 C52_2 C53_2 112.9(5) . . ?
C51_2 C52_2 H52_2 123.5 . . ?
C53_2 C52_2 H52_2 123.5 . . ?
C58_2 C53_2 C54_2 118.5(4) . . ?
C58_2 C53_2 C52_2 112.4(4) . . ?
C54_2 C53_2 C52_2 129.1(5) . . ?
C55_2 C54_2 C53_2 119.3(5) . . ?
C55_2 C54_2 H54_2 120.4 . . ?
C53_2 C54_2 H54_2 120.4 . . ?
C54_2 C55_2 C56_2 121.2(5) . . ?
C54_2 C55_2 H55_2 119.4 . . ?
C56_2 C55_2 H55_2 119.4 . . ?
C57_2 C56_2 C55_2 121.1(5) . . ?
C57_2 C56_2 H56_2 119.5 . . ?
C55_2 C56_2 H56_2 119.5 . . ?
C56_2 C57_2 C58_2 118.3(4) . . ?
C56_2 C57_2 H57_2 120.9 . . ?
C58_2 C57_2 H57_2 120.9 . . ?
C57_2 C58_2 C53_2 121.6(4) . . ?
C57_2 C58_2 S2_2 128.1(4) . . ?
C53_2 C58_2 S2_2 110.3(4) . . ?
C51_2 S2_2 C58_2 92.0(2) . . ?
C51_2 C52A_2 C53A_2 112.0(7) . . ?
C51_2 C52A_2 H52A_2 124.0 . . ?
C53A_2 C52A_2 H52A_2 124.0 . . ?
C58A_2 C53A_2 C54A_2 117.9(8) . . ?
C58A_2 C53A_2 C52A_2 112.1(8) . . ?
C54A_2 C53A_2 C52A_2 130.1(9) . . ?
C55A_2 C54A_2 C53A_2 118.9(9) . . ?
C55A_2 C54A_2 H54A_2 120.6 . . ?
C53A_2 C54A_2 H54A_2 120.6 . . ?
C56A_2 C55A_2 C54A_2 122.3(10) . . ?
C56A_2 C55A_2 H55A_2 118.8 . . ?
C54A_2 C55A_2 H55A_2 118.8 . . ?
C55A_2 C56A_2 C57A_2 120.5(10) . . ?
C55A_2 C56A_2 H56A_2 119.8 . . ?
C57A_2 C56A_2 H56A_2 119.8 . . ?
C56A_2 C57A_2 C58A_2 117.8(9) . . ?
C56A_2 C57A_2 H57A_2 121.1 . . ?
C58A_2 C57A_2 H57A_2 121.1 . . ?
C57A_2 C58A_2 C53A_2 122.1(8) . . ?
C57A_2 C58A_2 S2A_2 127.5(8) . . ?
C53A_2 C58A_2 S2A_2 110.2(7) . . ?
C51_2 S2A_2 C58A_2 92.3(4) . . ?

_refine_diff_density_max         0.381
_refine_diff_density_min         -0.396
_refine_diff_density_rms         0.068

