# Supplementary Information (SI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 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_LeodibbBr
_database_code_depnum_ccdc_archive 'CCDC 2039282'
loop_
_audit_author_name
_audit_author_address
'Chun-Fai Ng'
;The 
Hong Kong
;
_audit_update_record             
;
2025-03-24 deposited with the CCDC.	2025-12-01 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            'C22 H16 Br2 S2'
_chemical_formula_weight         504.29

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'
Br Br -0.2901 2.4595 '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/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   18.562(6)
_cell_length_b                   11.131(3)
_cell_length_c                   19.213(6)
_cell_angle_alpha                90
_cell_angle_beta                 99.208(12)
_cell_angle_gamma                90
_cell_volume                     3919(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    217
_cell_measurement_theta_min      2.314
_cell_measurement_theta_max      25.250

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.710
_exptl_crystal_F_000             2000
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    4.354
_shelx_estimated_absorpt_T_min   0.355
_shelx_estimated_absorpt_T_max   0.476
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5540
_exptl_absorpt_correction_T_max  0.7456
_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      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'BRUKER D8VENTURE DIFFRACTOMETER'
_diffrn_measurement_method       'PHI & OMEGA SCAN'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            43495
_diffrn_reflns_av_unetI/netI     0.0354
_diffrn_reflns_av_R_equivalents  0.0475
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.314
_diffrn_reflns_theta_max         25.250
_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             7082
_reflns_number_gt                5190
_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       'BRUKER D8VENTURE DIFFRACTOMETER'
_computing_cell_refinement       'BRUKER D8VENTURE DIFFRACTOMETER'
_computing_data_reduction        'BRUKER D8VENTURE DIFFRACTOMETER'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0248P)²+6.6456P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7082
_refine_ls_number_parameters     469
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0637
_refine_ls_R_factor_gt           0.0404
_refine_ls_wR_factor_ref         0.0909
_refine_ls_wR_factor_gt          0.0808
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_restrained_S_all      1.018
_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 0.04717(7) 0.52524(12) 0.09245(8) 0.0745(4) Uani 1 1 d . . . . .
Br1 Br 0.44736(3) 0.60349(6) 0.42461(3) 0.07805(17) Uani 1 1 d . . . . .
C1 C 0.0724(3) 0.6424(4) 0.0431(3) 0.0717(14) Uani 1 1 d . . . . .
H1 H 0.046170 0.667072 0.000183 0.086 Uiso 1 1 calc R U . . .
S2 S 0.24933(10) 0.81824(12) 0.42138(7) 0.0879(5) Uani 1 1 d . . . . .
Br2 Br 0.18083(4) 0.82233(5) 0.03473(3) 0.08591(19) Uani 1 1 d . . . . .
C2 C 0.1352(3) 0.6941(4) 0.0748(2) 0.0584(11) Uani 1 1 d . . . . .
Br3 Br 0.84722(3) 0.58058(4) 0.46673(3) 0.07334(17) Uani 1 1 d . . . . .
C3 C 0.1642(2) 0.6402(3) 0.1405(2) 0.0468(9) Uani 1 1 d . . . . .
S3 S 0.94760(6) 0.23364(10) 0.43075(6) 0.0541(3) Uani 1 1 d . . . . .
C27 C 0.84083(19) 0.2011(3) 0.29948(18) 0.0363(8) Uani 1 1 d . . . . .
H27 H 0.803193 0.147480 0.312326 0.044 Uiso 1 1 calc R U . . .
C26 C 0.87620(19) 0.2657(3) 0.36526(19) 0.0398(9) Uani 1 1 d . . . . .
C25 C 0.8441(2) 0.3721(3) 0.37466(19) 0.0400(8) Uani 1 1 d . . . . .
C28 C 0.8913(2) 0.1272(3) 0.2613(2) 0.0485(10) Uani 1 1 d . . . . .
H28A H 0.920157 0.073926 0.294723 0.058 Uiso 1 1 calc R U . . .
H28B H 0.862187 0.077925 0.225745 0.058 Uiso 1 1 calc R U . . .
C29 C 0.9419(2) 0.2054(4) 0.2264(2) 0.0568(11) Uani 1 1 d . . . . .
H29A H 0.973868 0.155315 0.203386 0.068 Uiso 1 1 calc R U . . .
H29B H 0.972004 0.253900 0.261653 0.068 Uiso 1 1 calc R U . . .
C30 C 0.8969(2) 0.2865(4) 0.1723(2) 0.0538(11) Uani 1 1 d . . . . .
H30A H 0.866713 0.237417 0.137462 0.065 Uiso 1 1 calc R U . . .
H30B H 0.929435 0.333360 0.148101 0.065 Uiso 1 1 calc R U . . .
C33 C 0.6966(2) 0.5006(4) 0.0586(2) 0.0555(11) Uani 1 1 d . . . . .
H33 H 0.669577 0.538837 0.019972 0.067 Uiso 1 1 calc R U . . .
C32 C 0.7879(2) 0.4238(3) 0.15400(19) 0.0420(9) Uani 1 1 d . . . . .
C31 C 0.8483(2) 0.3715(3) 0.20669(19) 0.0409(9) Uani 1 1 d . . . . .
H31 H 0.877673 0.435960 0.231763 0.049 Uiso 1 1 calc R U . . .
C38 C 0.6030(2) 0.2545(4) 0.2631(2) 0.0559(11) Uani 1 1 d . . . . .
H38 H 0.581077 0.208843 0.225002 0.067 Uiso 1 1 calc R U . . .
C37 C 0.67378(19) 0.2981(3) 0.2659(2) 0.0402(9) Uani 1 1 d . . . . .
C36 C 0.72501(18) 0.2806(3) 0.21289(18) 0.0361(8) Uani 1 1 d . . . . .
H36 H 0.722470 0.198531 0.194130 0.043 Uiso 1 1 calc R U . . .
C35 C 0.72140(19) 0.3731(3) 0.15486(18) 0.0377(8) Uani 1 1 d . . . . .
C34 C 0.6686(2) 0.4183(3) 0.09892(19) 0.0450(9) Uani 1 1 d . . . . .
C39 C 0.5661(3) 0.2807(5) 0.3183(3) 0.0716(14) Uani 1 1 d . . . . .
H39 H 0.518685 0.252844 0.317149 0.086 Uiso 1 1 calc R U . . .
C40 C 0.5985(3) 0.3472(5) 0.3747(3) 0.0724(15) Uani 1 1 d . . . . .
H40 H 0.572419 0.364608 0.411007 0.087 Uiso 1 1 calc R U . . .
C41 C 0.6697(2) 0.3893(4) 0.3788(2) 0.0571(11) Uani 1 1 d . . . . .
H41 H 0.691564 0.433310 0.417681 0.069 Uiso 1 1 calc R U . . .
C42 C 0.7072(2) 0.3642(3) 0.32382(19) 0.0407(9) Uani 1 1 d . . . . .
C43 C 0.78399(19) 0.3985(3) 0.31439(18) 0.0370(8) Uani 1 1 d . . . . .
H43 H 0.786143 0.481936 0.298572 0.044 Uiso 1 1 calc R U . . .
C44 C 0.80194(18) 0.3087(3) 0.25679(18) 0.0331(8) Uani 1 1 d . . . . .
C24 C 0.8780(2) 0.4297(3) 0.4372(2) 0.0460(9) Uani 1 1 d . . . . .
C23 C 0.9348(2) 0.3664(4) 0.4731(2) 0.0551(11) Uani 1 1 d . . . . .
H23 H 0.963023 0.391526 0.514931 0.066 Uiso 1 1 calc R U . . .
C22 C 0.2050(2) 0.5838(3) 0.2602(2) 0.0412(9) Uani 1 1 d . . . . .
C21 C 0.2278(2) 0.6591(3) 0.19779(19) 0.0421(9) Uani 1 1 d . . . . .
H21 H 0.233592 0.744242 0.210344 0.050 Uiso 1 1 calc R U . . .
C20 C 0.3002(2) 0.6034(3) 0.1889(2) 0.0421(9) Uani 1 1 d . . . . .
C19 C 0.3374(2) 0.6093(4) 0.1313(2) 0.0567(11) Uani 1 1 d . . . . .
H19 H 0.319391 0.655160 0.091899 0.068 Uiso 1 1 calc R U . . .
C18 C 0.4021(3) 0.5452(5) 0.1343(3) 0.0678(14) Uani 1 1 d . . . . .
H18 H 0.427346 0.548196 0.096247 0.081 Uiso 1 1 calc R U . . .
C17 C 0.4295(2) 0.4778(5) 0.1921(3) 0.0658(13) Uani 1 1 d . . . . .
H17 H 0.472769 0.435444 0.192765 0.079 Uiso 1 1 calc R U . . .
C16 C 0.3935(2) 0.4722(4) 0.2492(2) 0.0518(10) Uani 1 1 d . . . . .
H16 H 0.412165 0.426410 0.288475 0.062 Uiso 1 1 calc R U . . .
C15 C 0.3287(2) 0.5358(3) 0.2476(2) 0.0409(9) Uani 1 1 d . . . . .
C14 C 0.2792(2) 0.5410(3) 0.30256(19) 0.0407(9) Uani 1 1 d . . . . .
H14 H 0.274665 0.462389 0.324417 0.049 Uiso 1 1 calc R U . . .
C13 C 0.2949(2) 0.6394(3) 0.3573(2) 0.0473(10) Uani 1 1 d . . . . .
C12 C 0.3541(3) 0.6760(4) 0.4088(2) 0.0566(11) Uani 1 1 d . . . . .
C11 C 0.3375(3) 0.7714(4) 0.4472(2) 0.0768(15) Uani 1 1 d . . . . .
H11 H 0.369932 0.807095 0.483130 0.092 Uiso 1 1 calc R U . . .
C10 C 0.2345(3) 0.7084(4) 0.3582(2) 0.0577(12) Uani 1 1 d . . . . .
C9 C 0.1682(2) 0.6656(4) 0.3099(2) 0.0565(11) Uani 1 1 d . . . . .
H9 H 0.143978 0.733480 0.283260 0.068 Uiso 1 1 calc R U . . .
C8 C 0.1141(3) 0.6005(5) 0.3493(3) 0.0851(18) Uani 1 1 d . . . . .
H8A H 0.141042 0.549493 0.385422 0.102 Uiso 1 1 calc R U . . .
H8AB H 0.087716 0.659381 0.372619 0.102 Uiso 1 1 calc R U . . .
C7 C 0.0598(3) 0.5240(6) 0.3007(3) 0.097(2) Uani 1 1 d . . . . .
H7A H 0.026171 0.485880 0.327566 0.117 Uiso 1 1 calc R U . . .
H7AB H 0.031821 0.574579 0.265043 0.117 Uiso 1 1 calc R U . . .
C6 C 0.1001(3) 0.4288(5) 0.2654(3) 0.0794(16) Uani 1 1 d . . . . .
H6A H 0.065043 0.380547 0.234547 0.095 Uiso 1 1 calc R U . . .
H6AB H 0.126059 0.376277 0.301209 0.095 Uiso 1 1 calc R U . . .
C5 C 0.1540(2) 0.4841(4) 0.2229(2) 0.0510(10) Uani 1 1 d . . . . .
H5 H 0.185089 0.419235 0.210079 0.061 Uiso 1 1 calc R U . . .
Br4 Br 0.56936(2) 0.37369(4) 0.08169(2) 0.05963(14) Uani 1 1 d . . . . .
C4 C 0.1222(2) 0.5480(4) 0.1561(2) 0.0514(10) Uani 1 1 d . . . . .
S4 S 0.78771(7) 0.52595(11) 0.08696(6) 0.0601(3) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C4 1.719(4) . ?
S1 C1 1.720(5) . ?
Br1 C12 1.889(5) . ?
C1 C2 1.354(6) . ?
C1 H1 0.9300 . ?
S2 C11 1.713(6) . ?
S2 C10 1.713(4) . ?
Br2 C2 1.886(5) . ?
C2 C3 1.423(6) . ?
Br3 C24 1.891(4) . ?
C3 C4 1.351(5) . ?
C3 C21 1.495(5) . ?
S3 C26 1.713(3) . ?
S3 C23 1.721(4) . ?
C27 C26 1.510(5) . ?
C27 C28 1.521(5) . ?
C27 C44 1.561(5) . ?
C27 H27 0.9800 . ?
C26 C25 1.352(5) . ?
C25 C24 1.417(5) . ?
C25 C43 1.503(5) . ?
C28 C29 1.515(6) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 C30 1.522(6) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 C31 1.529(5) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C33 C34 1.356(6) . ?
C33 S4 1.715(5) . ?
C33 H33 0.9300 . ?
C32 C35 1.360(5) . ?
C32 C31 1.502(5) . ?
C32 S4 1.718(4) . ?
C31 C44 1.556(5) . ?
C31 H31 0.9800 . ?
C38 C39 1.383(6) . ?
C38 C37 1.394(5) . ?
C38 H38 0.9300 . ?
C37 C42 1.393(5) . ?
C37 C36 1.514(5) . ?
C36 C35 1.511(5) . ?
C36 C44 1.569(5) . ?
C36 H36 0.9800 . ?
C35 C34 1.425(5) . ?
C34 Br4 1.886(4) . ?
C39 C40 1.369(7) . ?
C39 H39 0.9300 . ?
C40 C41 1.393(6) . ?
C40 H40 0.9300 . ?
C41 C42 1.384(5) . ?
C41 H41 0.9300 . ?
C42 C43 1.515(5) . ?
C43 C44 1.566(5) . ?
C43 H43 0.9800 . ?
C24 C23 1.361(6) . ?
C23 H23 0.9300 . ?
C22 C9 1.555(5) . ?
C22 C14 1.557(5) . ?
C22 C5 1.557(5) . ?
C22 C21 1.575(5) . ?
C21 C20 1.515(5) . ?
C21 H21 0.9800 . ?
C20 C15 1.389(5) . ?
C20 C19 1.396(5) . ?
C19 C18 1.390(6) . ?
C19 H19 0.9300 . ?
C18 C17 1.369(7) . ?
C18 H18 0.9300 . ?
C17 C16 1.374(6) . ?
C17 H17 0.9300 . ?
C16 C15 1.391(5) . ?
C16 H16 0.9300 . ?
C15 C14 1.509(5) . ?
C14 C13 1.514(5) . ?
C14 H14 0.9800 . ?
C13 C10 1.360(6) . ?
C13 C12 1.417(6) . ?
C12 C11 1.357(6) . ?
C11 H11 0.9300 . ?
C10 C9 1.498(6) . ?
C9 C8 1.533(6) . ?
C9 H9 0.9800 . ?
C8 C7 1.521(8) . ?
C8 H8A 0.9700 . ?
C8 H8AB 0.9700 . ?
C7 C6 1.517(8) . ?
C7 H7A 0.9700 . ?
C7 H7AB 0.9700 . ?
C6 C5 1.520(6) . ?
C6 H6A 0.9700 . ?
C6 H6AB 0.9700 . ?
C5 C4 1.503(6) . ?
C5 H5 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C4 S1 C1 91.1(2) . . ?
C2 C1 S1 111.4(4) . . ?
C2 C1 H1 124.3 . . ?
S1 C1 H1 124.3 . . ?
C11 S2 C10 91.4(2) . . ?
C1 C2 C3 113.3(4) . . ?
C1 C2 Br2 123.3(4) . . ?
C3 C2 Br2 123.4(3) . . ?
C4 C3 C2 111.6(4) . . ?
C4 C3 C21 111.0(3) . . ?
C2 C3 C21 137.4(4) . . ?
C26 S3 C23 91.10(19) . . ?
C26 C27 C28 116.3(3) . . ?
C26 C27 C44 100.2(3) . . ?
C28 C27 C44 115.5(3) . . ?
C26 C27 H27 108.1 . . ?
C28 C27 H27 108.1 . . ?
C44 C27 H27 108.1 . . ?
C25 C26 C27 112.8(3) . . ?
C25 C26 S3 113.0(3) . . ?
C27 C26 S3 134.2(3) . . ?
C26 C25 C24 111.3(3) . . ?
C26 C25 C43 110.9(3) . . ?
C24 C25 C43 137.7(3) . . ?
C29 C28 C27 112.1(3) . . ?
C29 C28 H28A 109.2 . . ?
C27 C28 H28A 109.2 . . ?
C29 C28 H28B 109.2 . . ?
C27 C28 H28B 109.2 . . ?
H28A C28 H28B 107.9 . . ?
C28 C29 C30 109.4(3) . . ?
C28 C29 H29A 109.8 . . ?
C30 C29 H29A 109.8 . . ?
C28 C29 H29B 109.8 . . ?
C30 C29 H29B 109.8 . . ?
H29A C29 H29B 108.2 . . ?
C29 C30 C31 111.7(3) . . ?
C29 C30 H30A 109.3 . . ?
C31 C30 H30A 109.3 . . ?
C29 C30 H30B 109.3 . . ?
C31 C30 H30B 109.3 . . ?
H30A C30 H30B 107.9 . . ?
C34 C33 S4 112.2(3) . . ?
C34 C33 H33 123.9 . . ?
S4 C33 H33 123.9 . . ?
C35 C32 C31 114.3(3) . . ?
C35 C32 S4 113.0(3) . . ?
C31 C32 S4 132.3(3) . . ?
C32 C31 C30 112.1(3) . . ?
C32 C31 C44 99.5(3) . . ?
C30 C31 C44 114.4(3) . . ?
C32 C31 H31 110.1 . . ?
C30 C31 H31 110.1 . . ?
C44 C31 H31 110.1 . . ?
C39 C38 C37 118.4(4) . . ?
C39 C38 H38 120.8 . . ?
C37 C38 H38 120.8 . . ?
C42 C37 C38 120.7(4) . . ?
C42 C37 C36 111.0(3) . . ?
C38 C37 C36 128.2(4) . . ?
C35 C36 C37 116.7(3) . . ?
C35 C36 C44 100.9(3) . . ?
C37 C36 C44 103.2(3) . . ?
C35 C36 H36 111.7 . . ?
C37 C36 H36 111.7 . . ?
C44 C36 H36 111.7 . . ?
C32 C35 C34 111.1(3) . . ?
C32 C35 C36 111.0(3) . . ?
C34 C35 C36 137.8(3) . . ?
C33 C34 C35 112.9(4) . . ?
C33 C34 Br4 122.0(3) . . ?
C35 C34 Br4 125.0(3) . . ?
C40 C39 C38 120.8(4) . . ?
C40 C39 H39 119.6 . . ?
C38 C39 H39 119.6 . . ?
C39 C40 C41 121.3(4) . . ?
C39 C40 H40 119.4 . . ?
C41 C40 H40 119.4 . . ?
C42 C41 C40 118.5(4) . . ?
C42 C41 H41 120.7 . . ?
C40 C41 H41 120.7 . . ?
C41 C42 C37 120.2(4) . . ?
C41 C42 C43 129.7(4) . . ?
C37 C42 C43 110.2(3) . . ?
C25 C43 C42 117.1(3) . . ?
C25 C43 C44 101.8(3) . . ?
C42 C43 C44 103.5(3) . . ?
C25 C43 H43 111.2 . . ?
C42 C43 H43 111.2 . . ?
C44 C43 H43 111.2 . . ?
C31 C44 C27 114.5(3) . . ?
C31 C44 C43 110.6(3) . . ?
C27 C44 C43 104.5(3) . . ?
C31 C44 C36 107.6(3) . . ?
C27 C44 C36 115.7(3) . . ?
C43 C44 C36 103.2(3) . . ?
C23 C24 C25 113.5(4) . . ?
C23 C24 Br3 123.7(3) . . ?
C25 C24 Br3 122.8(3) . . ?
C24 C23 S3 111.1(3) . . ?
C24 C23 H23 124.5 . . ?
S3 C23 H23 124.5 . . ?
C9 C22 C14 107.3(3) . . ?
C9 C22 C5 113.9(3) . . ?
C14 C22 C5 116.4(3) . . ?
C9 C22 C21 110.7(3) . . ?
C14 C22 C21 103.8(3) . . ?
C5 C22 C21 104.3(3) . . ?
C3 C21 C20 118.0(3) . . ?
C3 C21 C22 102.1(3) . . ?
C20 C21 C22 102.7(3) . . ?
C3 C21 H21 111.1 . . ?
C20 C21 H21 111.1 . . ?
C22 C21 H21 111.1 . . ?
C15 C20 C19 119.8(4) . . ?
C15 C20 C21 111.1(3) . . ?
C19 C20 C21 129.1(4) . . ?
C18 C19 C20 118.5(4) . . ?
C18 C19 H19 120.8 . . ?
C20 C19 H19 120.8 . . ?
C17 C18 C19 121.4(4) . . ?
C17 C18 H18 119.3 . . ?
C19 C18 H18 119.3 . . ?
C18 C17 C16 120.5(4) . . ?
C18 C17 H17 119.7 . . ?
C16 C17 H17 119.7 . . ?
C17 C16 C15 119.2(4) . . ?
C17 C16 H16 120.4 . . ?
C15 C16 H16 120.4 . . ?
C20 C15 C16 120.7(4) . . ?
C20 C15 C14 110.6(3) . . ?
C16 C15 C14 128.7(4) . . ?
C15 C14 C13 116.2(3) . . ?
C15 C14 C22 103.5(3) . . ?
C13 C14 C22 101.4(3) . . ?
C15 C14 H14 111.6 . . ?
C13 C14 H14 111.6 . . ?
C22 C14 H14 111.6 . . ?
C10 C13 C12 112.2(4) . . ?
C10 C13 C14 110.5(4) . . ?
C12 C13 C14 137.3(4) . . ?
C11 C12 C13 112.7(4) . . ?
C11 C12 Br1 122.0(4) . . ?
C13 C12 Br1 125.3(3) . . ?
C12 C11 S2 111.8(4) . . ?
C12 C11 H11 124.1 . . ?
S2 C11 H11 124.1 . . ?
C13 C10 C9 114.2(4) . . ?
C13 C10 S2 111.9(4) . . ?
C9 C10 S2 133.6(3) . . ?
C10 C9 C8 112.4(4) . . ?
C10 C9 C22 99.7(3) . . ?
C8 C9 C22 114.5(4) . . ?
C10 C9 H9 110.0 . . ?
C8 C9 H9 110.0 . . ?
C22 C9 H9 110.0 . . ?
C7 C8 C9 112.5(4) . . ?
C7 C8 H8A 109.1 . . ?
C9 C8 H8A 109.1 . . ?
C7 C8 H8AB 109.1 . . ?
C9 C8 H8AB 109.1 . . ?
H8A C8 H8AB 107.8 . . ?
C6 C7 C8 109.8(4) . . ?
C6 C7 H7A 109.7 . . ?
C8 C7 H7A 109.7 . . ?
C6 C7 H7AB 109.7 . . ?
C8 C7 H7AB 109.7 . . ?
H7A C7 H7AB 108.2 . . ?
C7 C6 C5 111.8(4) . . ?
C7 C6 H6A 109.3 . . ?
C5 C6 H6A 109.3 . . ?
C7 C6 H6AB 109.3 . . ?
C5 C6 H6AB 109.3 . . ?
H6A C6 H6AB 107.9 . . ?
C4 C5 C6 116.6(4) . . ?
C4 C5 C22 100.5(3) . . ?
C6 C5 C22 116.4(4) . . ?
C4 C5 H5 107.5 . . ?
C6 C5 H5 107.5 . . ?
C22 C5 H5 107.5 . . ?
C3 C4 C5 112.8(4) . . ?
C3 C4 S1 112.6(3) . . ?
C5 C4 S1 134.5(3) . . ?
C33 S4 C32 90.73(19) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C4 S1 C1 C2 0.3(4) . . . . ?
S1 C1 C2 C3 -0.6(5) . . . . ?
S1 C1 C2 Br2 178.1(2) . . . . ?
C1 C2 C3 C4 0.6(6) . . . . ?
Br2 C2 C3 C4 -178.1(3) . . . . ?
C1 C2 C3 C21 -178.0(5) . . . . ?
Br2 C2 C3 C21 3.3(7) . . . . ?
C28 C27 C26 C25 146.1(3) . . . . ?
C44 C27 C26 C25 20.9(4) . . . . ?
C28 C27 C26 S3 -34.3(5) . . . . ?
C44 C27 C26 S3 -159.5(3) . . . . ?
C23 S3 C26 C25 0.2(3) . . . . ?
C23 S3 C26 C27 -179.4(4) . . . . ?
C27 C26 C25 C24 179.4(3) . . . . ?
S3 C26 C25 C24 -0.3(4) . . . . ?
C27 C26 C25 C43 -2.7(4) . . . . ?
S3 C26 C25 C43 177.6(3) . . . . ?
C26 C27 C28 C29 -69.8(4) . . . . ?
C44 C27 C28 C29 47.2(4) . . . . ?
C27 C28 C29 C30 -60.6(4) . . . . ?
C28 C29 C30 C31 62.1(5) . . . . ?
C35 C32 C31 C30 103.2(4) . . . . ?
S4 C32 C31 C30 -69.6(5) . . . . ?
C35 C32 C31 C44 -18.1(4) . . . . ?
S4 C32 C31 C44 169.1(3) . . . . ?
C29 C30 C31 C32 -162.3(3) . . . . ?
C29 C30 C31 C44 -50.0(5) . . . . ?
C39 C38 C37 C42 1.5(6) . . . . ?
C39 C38 C37 C36 179.3(4) . . . . ?
C42 C37 C36 C35 -92.0(4) . . . . ?
C38 C37 C36 C35 90.0(5) . . . . ?
C42 C37 C36 C44 17.6(4) . . . . ?
C38 C37 C36 C44 -160.3(4) . . . . ?
C31 C32 C35 C34 -173.9(3) . . . . ?
S4 C32 C35 C34 0.3(4) . . . . ?
C31 C32 C35 C36 3.5(5) . . . . ?
S4 C32 C35 C36 177.8(2) . . . . ?
C37 C36 C35 C32 123.7(4) . . . . ?
C44 C36 C35 C32 12.7(4) . . . . ?
C37 C36 C35 C34 -59.8(6) . . . . ?
C44 C36 C35 C34 -170.8(4) . . . . ?
S4 C33 C34 C35 0.0(5) . . . . ?
S4 C33 C34 Br4 178.9(2) . . . . ?
C32 C35 C34 C33 -0.2(5) . . . . ?
C36 C35 C34 C33 -176.7(4) . . . . ?
C32 C35 C34 Br4 -179.0(3) . . . . ?
C36 C35 C34 Br4 4.5(6) . . . . ?
C37 C38 C39 C40 -0.5(7) . . . . ?
C38 C39 C40 C41 -0.8(8) . . . . ?
C39 C40 C41 C42 1.0(7) . . . . ?
C40 C41 C42 C37 0.0(6) . . . . ?
C40 C41 C42 C43 179.8(4) . . . . ?
C38 C37 C42 C41 -1.3(5) . . . . ?
C36 C37 C42 C41 -179.4(3) . . . . ?
C38 C37 C42 C43 178.9(3) . . . . ?
C36 C37 C42 C43 0.7(4) . . . . ?
C26 C25 C43 C42 95.2(4) . . . . ?
C24 C25 C43 C42 -87.6(5) . . . . ?
C26 C25 C43 C44 -16.8(4) . . . . ?
C24 C25 C43 C44 160.3(4) . . . . ?
C41 C42 C43 C25 50.3(5) . . . . ?
C37 C42 C43 C25 -129.9(3) . . . . ?
C41 C42 C43 C44 161.3(4) . . . . ?
C37 C42 C43 C44 -18.8(4) . . . . ?
C32 C31 C44 C27 155.3(3) . . . . ?
C30 C31 C44 C27 35.6(4) . . . . ?
C32 C31 C44 C43 -86.9(3) . . . . ?
C30 C31 C44 C43 153.4(3) . . . . ?
C32 C31 C44 C36 25.1(3) . . . . ?
C30 C31 C44 C36 -94.6(4) . . . . ?
C26 C27 C44 C31 91.3(3) . . . . ?
C28 C27 C44 C31 -34.4(4) . . . . ?
C26 C27 C44 C43 -29.8(3) . . . . ?
C28 C27 C44 C43 -155.5(3) . . . . ?
C26 C27 C44 C36 -142.6(3) . . . . ?
C28 C27 C44 C36 91.7(4) . . . . ?
C25 C43 C44 C31 -94.8(3) . . . . ?
C42 C43 C44 C31 143.2(3) . . . . ?
C25 C43 C44 C27 28.9(3) . . . . ?
C42 C43 C44 C27 -93.0(3) . . . . ?
C25 C43 C44 C36 150.3(3) . . . . ?
C42 C43 C44 C36 28.4(3) . . . . ?
C35 C36 C44 C31 -23.8(3) . . . . ?
C37 C36 C44 C31 -144.8(3) . . . . ?
C35 C36 C44 C27 -153.2(3) . . . . ?
C37 C36 C44 C27 85.7(3) . . . . ?
C35 C36 C44 C43 93.2(3) . . . . ?
C37 C36 C44 C43 -27.9(3) . . . . ?
C26 C25 C24 C23 0.4(5) . . . . ?
C43 C25 C24 C23 -176.7(4) . . . . ?
C26 C25 C24 Br3 179.9(3) . . . . ?
C43 C25 C24 Br3 2.8(7) . . . . ?
C25 C24 C23 S3 -0.3(5) . . . . ?
Br3 C24 C23 S3 -179.8(2) . . . . ?
C26 S3 C23 C24 0.0(3) . . . . ?
C4 C3 C21 C20 96.9(4) . . . . ?
C2 C3 C21 C20 -84.4(6) . . . . ?
C4 C3 C21 C22 -14.7(4) . . . . ?
C2 C3 C21 C22 163.9(5) . . . . ?
C9 C22 C21 C3 -95.4(4) . . . . ?
C14 C22 C21 C3 149.7(3) . . . . ?
C5 C22 C21 C3 27.4(4) . . . . ?
C9 C22 C21 C20 141.8(3) . . . . ?
C14 C22 C21 C20 27.0(3) . . . . ?
C5 C22 C21 C20 -95.3(3) . . . . ?
C3 C21 C20 C15 -128.0(4) . . . . ?
C22 C21 C20 C15 -16.7(4) . . . . ?
C3 C21 C20 C19 50.0(5) . . . . ?
C22 C21 C20 C19 161.3(4) . . . . ?
C15 C20 C19 C18 0.9(6) . . . . ?
C21 C20 C19 C18 -176.9(4) . . . . ?
C20 C19 C18 C17 -0.3(6) . . . . ?
C19 C18 C17 C16 -0.3(7) . . . . ?
C18 C17 C16 C15 0.1(6) . . . . ?
C19 C20 C15 C16 -1.1(5) . . . . ?
C21 C20 C15 C16 177.1(3) . . . . ?
C19 C20 C15 C14 -179.3(3) . . . . ?
C21 C20 C15 C14 -1.0(4) . . . . ?
C17 C16 C15 C20 0.6(6) . . . . ?
C17 C16 C15 C14 178.4(4) . . . . ?
C20 C15 C14 C13 -91.6(4) . . . . ?
C16 C15 C14 C13 90.5(5) . . . . ?
C20 C15 C14 C22 18.6(4) . . . . ?
C16 C15 C14 C22 -159.3(4) . . . . ?
C9 C22 C14 C15 -145.0(3) . . . . ?
C5 C22 C14 C15 86.2(4) . . . . ?
C21 C22 C14 C15 -27.7(3) . . . . ?
C9 C22 C14 C13 -24.2(4) . . . . ?
C5 C22 C14 C13 -153.1(3) . . . . ?
C21 C22 C14 C13 93.1(3) . . . . ?
C15 C14 C13 C10 124.2(4) . . . . ?
C22 C14 C13 C10 12.9(4) . . . . ?
C15 C14 C13 C12 -58.5(6) . . . . ?
C22 C14 C13 C12 -169.9(5) . . . . ?
C10 C13 C12 C11 -0.2(5) . . . . ?
C14 C13 C12 C11 -177.4(4) . . . . ?
C10 C13 C12 Br1 179.9(3) . . . . ?
C14 C13 C12 Br1 2.6(7) . . . . ?
C13 C12 C11 S2 0.1(5) . . . . ?
Br1 C12 C11 S2 -180.0(2) . . . . ?
C10 S2 C11 C12 0.0(4) . . . . ?
C12 C13 C10 C9 -174.1(4) . . . . ?
C14 C13 C10 C9 3.9(5) . . . . ?
C12 C13 C10 S2 0.2(5) . . . . ?
C14 C13 C10 S2 178.2(3) . . . . ?
C11 S2 C10 C13 -0.1(4) . . . . ?
C11 S2 C10 C9 172.7(4) . . . . ?
C13 C10 C9 C8 103.0(4) . . . . ?
S2 C10 C9 C8 -69.7(5) . . . . ?
C13 C10 C9 C22 -18.7(4) . . . . ?
S2 C10 C9 C22 168.6(3) . . . . ?
C14 C22 C9 C10 25.8(4) . . . . ?
C5 C22 C9 C10 156.0(3) . . . . ?
C21 C22 C9 C10 -86.9(4) . . . . ?
C14 C22 C9 C8 -94.4(4) . . . . ?
C5 C22 C9 C8 35.9(5) . . . . ?
C21 C22 C9 C8 153.0(4) . . . . ?
C10 C9 C8 C7 -162.0(4) . . . . ?
C22 C9 C8 C7 -49.2(6) . . . . ?
C9 C8 C7 C6 60.5(6) . . . . ?
C8 C7 C6 C5 -59.0(6) . . . . ?
C7 C6 C5 C4 -71.0(6) . . . . ?
C7 C6 C5 C22 47.5(6) . . . . ?
C9 C22 C5 C4 91.4(4) . . . . ?
C14 C22 C5 C4 -143.0(3) . . . . ?
C21 C22 C5 C4 -29.4(4) . . . . ?
C9 C22 C5 C6 -35.6(5) . . . . ?
C14 C22 C5 C6 90.0(4) . . . . ?
C21 C22 C5 C6 -156.4(3) . . . . ?
C2 C3 C4 C5 176.2(4) . . . . ?
C21 C3 C4 C5 -4.8(5) . . . . ?
C2 C3 C4 S1 -0.3(5) . . . . ?
C21 C3 C4 S1 178.7(3) . . . . ?
C6 C5 C4 C3 149.0(4) . . . . ?
C22 C5 C4 C3 22.1(4) . . . . ?
C6 C5 C4 S1 -35.5(6) . . . . ?
C22 C5 C4 S1 -162.4(4) . . . . ?
C1 S1 C4 C3 0.0(4) . . . . ?
C1 S1 C4 C5 -175.5(5) . . . . ?
C34 C33 S4 C32 0.1(3) . . . . ?
C35 C32 S4 C33 -0.3(3) . . . . ?
C31 C32 S4 C33 172.7(4) . . . . ?

_refine_diff_density_max         0.810
_refine_diff_density_min         -0.781
_refine_diff_density_rms         0.062



####################################################################### 
# 
# 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_leobmonobr
_database_code_depnum_ccdc_archive 'CCDC 2039283'
loop_
_audit_author_name
_audit_author_address
'Chun-Fai Ng'
;The 
Hong Kong
;
_audit_update_record             
;
2025-03-24 deposited with the CCDC.	2025-12-01 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            'C22 H17 Br S2'
_chemical_formula_weight         425.38

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'
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           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                   9.542(6)
_cell_length_b                   19.170(13)
_cell_length_c                   10.347(7)
_cell_angle_alpha                90
_cell_angle_beta                 104.570(19)
_cell_angle_gamma                90
_cell_volume                     1832(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    1414
_cell_measurement_theta_min      2.806
_cell_measurement_theta_max      27.763

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.542
_exptl_crystal_F_000             864
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.300
_exptl_absorpt_coefficient_mu    2.473
_shelx_estimated_absorpt_T_min   0.371
_shelx_estimated_absorpt_T_max   0.524
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5389
_exptl_absorpt_correction_T_max  0.7456
_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      273(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'BRUKER D8VENTURE DIFFRACTOMETER'
_diffrn_measurement_method       'PHI & OMEGA SCAN'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            27846
_diffrn_reflns_av_unetI/netI     0.0255
_diffrn_reflns_av_R_equivalents  0.0360
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.806
_diffrn_reflns_theta_max         27.763
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             4288
_reflns_number_gt                3414
_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       'BRUKER D8VENTURE DIFFRACTOMETER'
_computing_cell_refinement       'BRUKER D8VENTURE DIFFRACTOMETER'
_computing_data_reduction        'BRUKER D8VENTURE DIFFRACTOMETER'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0364P)²+1.0137P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4288
_refine_ls_number_parameters     226
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0504
_refine_ls_R_factor_gt           0.0342
_refine_ls_wR_factor_ref         0.0836
_refine_ls_wR_factor_gt          0.0770
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.024
_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 0.17497(6) 0.28978(4) 0.30603(6) 0.05006(17) Uani 1 1 d . . . . .
Br1 Br 0.27090(3) 0.09003(2) 0.52316(3) 0.05749(11) Uani 1 1 d . . . . .
S2 S 0.87414(6) 0.45968(3) 0.74952(6) 0.04450(15) Uani 1 1 d . . . . .
C1 C 0.1549(2) 0.20278(14) 0.3455(3) 0.0493(6) Uani 1 1 d . . . . .
H1 H 0.079909 0.174211 0.299948 0.059 Uiso 1 1 calc R U . . .
C5 C 0.4192(2) 0.35901(10) 0.4962(2) 0.0323(4) Uani 1 1 d . . . . .
H5 H 0.452443 0.385071 0.427973 0.039 Uiso 1 1 calc R U . . .
C6 C 0.3322(3) 0.40754(12) 0.5665(3) 0.0482(6) Uani 1 1 d . . . . .
H6A H 0.266313 0.435611 0.499931 0.058 Uiso 1 1 calc R U . . .
H6B H 0.274706 0.379397 0.611773 0.058 Uiso 1 1 calc R U . . .
C7 C 0.4304(3) 0.45546(13) 0.6674(3) 0.0575(7) Uani 1 1 d . . . . .
H7A H 0.489608 0.483261 0.623365 0.069 Uiso 1 1 calc R U . . .
H7B H 0.372253 0.486846 0.706034 0.069 Uiso 1 1 calc R U . . .
C8 C 0.5268(3) 0.41128(13) 0.7767(3) 0.0487(6) Uani 1 1 d . . . . .
H8A H 0.466395 0.384037 0.820490 0.058 Uiso 1 1 calc R U . . .
H8B H 0.586438 0.441807 0.843048 0.058 Uiso 1 1 calc R U . . .
C9 C 0.6253(2) 0.36168(11) 0.72233(19) 0.0317(4) Uani 1 1 d . . . . .
H9 H 0.665543 0.327395 0.792058 0.038 Uiso 1 1 calc R U . . .
C10 C 0.55011(19) 0.32056(10) 0.59139(18) 0.0252(4) Uani 1 1 d . . . . .
C11 C 0.49760(19) 0.24490(10) 0.61830(19) 0.0261(4) Uani 1 1 d . . . . .
H11 H 0.472920 0.242178 0.704551 0.031 Uiso 1 1 calc R U . . .
C12 C 0.6268(2) 0.19822(10) 0.61505(19) 0.0291(4) Uani 1 1 d . . . . .
C13 C 0.6528(2) 0.12913(11) 0.6586(2) 0.0399(5) Uani 1 1 d . . . . .
H13 H 0.588263 0.105952 0.697713 0.048 Uiso 1 1 calc R U . . .
C14 C 0.7777(3) 0.09557(12) 0.6424(3) 0.0491(6) Uani 1 1 d . . . . .
H14 H 0.795787 0.049600 0.670333 0.059 Uiso 1 1 calc R U . . .
C15 C 0.8748(2) 0.13022(14) 0.5849(3) 0.0500(6) Uani 1 1 d . . . . .
H15 H 0.956637 0.107015 0.574016 0.060 Uiso 1 1 calc R U . . .
C16 C 0.8508(2) 0.19976(13) 0.5430(2) 0.0412(5) Uani 1 1 d . . . . .
H16 H 0.916952 0.223079 0.506134 0.049 Uiso 1 1 calc R U . . .
C17 C 0.7252(2) 0.23356(11) 0.55779(19) 0.0297(4) Uani 1 1 d . . . . .
C18 C 0.67461(19) 0.30752(10) 0.51770(18) 0.0276(4) Uani 1 1 d . . . . .
H18 H 0.637147 0.311282 0.420666 0.033 Uiso 1 1 calc R U . . .
C19 C 0.7814(2) 0.36568(11) 0.5710(2) 0.0319(4) Uani 1 1 d . . . . .
C20 C 0.9072(2) 0.39494(12) 0.5394(2) 0.0392(5) Uani 1 1 d . . . . .
H20 H 0.943352 0.380731 0.468150 0.047 Uiso 1 1 calc R U . . .
C21 C 0.9671(2) 0.44638(13) 0.6276(2) 0.0457(6) Uani 1 1 d . . . . .
H21 H 1.048935 0.471540 0.622696 0.055 Uiso 1 1 calc R U . . .
C22 C 0.7506(2) 0.39548(11) 0.6803(2) 0.0333(4) Uani 1 1 d . . . . .
C2 C 0.2623(2) 0.18172(12) 0.4512(2) 0.0371(5) Uani 1 1 d . . . . .
C3 C 0.36495(19) 0.23575(10) 0.50261(19) 0.0290(4) Uani 1 1 d . . . . .
C4 C 0.3306(2) 0.29683(11) 0.4336(2) 0.0326(4) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C4 1.726(2) . ?
S1 C1 1.739(3) . ?
Br1 C2 1.903(3) . ?
S2 C22 1.730(2) . ?
S2 C21 1.734(3) . ?
C1 C2 1.359(3) . ?
C1 H1 0.9300 . ?
C5 C4 1.510(3) . ?
C5 C6 1.545(3) . ?
C5 C10 1.567(3) . ?
C5 H5 0.9800 . ?
C6 C7 1.523(4) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C8 1.523(4) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C9 1.540(3) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C22 1.516(3) . ?
C9 C10 1.576(3) . ?
C9 H9 0.9800 . ?
C10 C11 1.582(3) . ?
C10 C18 1.585(3) . ?
C11 C3 1.518(3) . ?
C11 C12 1.530(3) . ?
C11 H11 0.9800 . ?
C12 C13 1.401(3) . ?
C12 C17 1.404(3) . ?
C13 C14 1.402(3) . ?
C13 H13 0.9300 . ?
C14 C15 1.389(4) . ?
C14 H14 0.9300 . ?
C15 C16 1.403(4) . ?
C15 H15 0.9300 . ?
C16 C17 1.404(3) . ?
C16 H16 0.9300 . ?
C17 C18 1.521(3) . ?
C18 C19 1.518(3) . ?
C18 H18 0.9800 . ?
C19 C22 1.364(3) . ?
C19 C20 1.435(3) . ?
C20 C21 1.367(3) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C2 C3 1.433(3) . ?
C3 C4 1.368(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C4 S1 C1 91.13(11) . . ?
C22 S2 C21 90.83(11) . . ?
C2 C1 S1 111.65(17) . . ?
C2 C1 H1 124.2 . . ?
S1 C1 H1 124.2 . . ?
C4 C5 C6 111.56(18) . . ?
C4 C5 C10 99.81(16) . . ?
C6 C5 C10 115.15(18) . . ?
C4 C5 H5 110.0 . . ?
C6 C5 H5 110.0 . . ?
C10 C5 H5 110.0 . . ?
C7 C6 C5 112.0(2) . . ?
C7 C6 H6A 109.2 . . ?
C5 C6 H6A 109.2 . . ?
C7 C6 H6B 109.2 . . ?
C5 C6 H6B 109.2 . . ?
H6A C6 H6B 107.9 . . ?
C8 C7 C6 109.0(2) . . ?
C8 C7 H7A 109.9 . . ?
C6 C7 H7A 109.9 . . ?
C8 C7 H7B 109.9 . . ?
C6 C7 H7B 109.9 . . ?
H7A C7 H7B 108.3 . . ?
C7 C8 C9 112.5(2) . . ?
C7 C8 H8A 109.1 . . ?
C9 C8 H8A 109.1 . . ?
C7 C8 H8B 109.1 . . ?
C9 C8 H8B 109.1 . . ?
H8A C8 H8B 107.8 . . ?
C22 C9 C8 116.03(18) . . ?
C22 C9 C10 100.88(15) . . ?
C8 C9 C10 115.79(17) . . ?
C22 C9 H9 107.9 . . ?
C8 C9 H9 107.9 . . ?
C10 C9 H9 107.9 . . ?
C5 C10 C9 115.10(16) . . ?
C5 C10 C11 107.72(15) . . ?
C9 C10 C11 113.78(15) . . ?
C5 C10 C18 110.31(15) . . ?
C9 C10 C18 104.96(14) . . ?
C11 C10 C18 104.42(15) . . ?
C3 C11 C12 115.58(16) . . ?
C3 C11 C10 101.85(15) . . ?
C12 C11 C10 103.87(15) . . ?
C3 C11 H11 111.6 . . ?
C12 C11 H11 111.6 . . ?
C10 C11 H11 111.6 . . ?
C13 C12 C17 120.60(19) . . ?
C13 C12 C11 128.60(19) . . ?
C17 C12 C11 110.80(17) . . ?
C12 C13 C14 118.8(2) . . ?
C12 C13 H13 120.6 . . ?
C14 C13 H13 120.6 . . ?
C15 C14 C13 120.7(2) . . ?
C15 C14 H14 119.6 . . ?
C13 C14 H14 119.6 . . ?
C14 C15 C16 120.8(2) . . ?
C14 C15 H15 119.6 . . ?
C16 C15 H15 119.6 . . ?
C15 C16 C17 118.8(2) . . ?
C15 C16 H16 120.6 . . ?
C17 C16 H16 120.6 . . ?
C12 C17 C16 120.2(2) . . ?
C12 C17 C18 111.39(16) . . ?
C16 C17 C18 128.41(19) . . ?
C19 C18 C17 116.58(16) . . ?
C19 C18 C10 103.02(15) . . ?
C17 C18 C10 103.93(15) . . ?
C19 C18 H18 110.9 . . ?
C17 C18 H18 110.9 . . ?
C10 C18 H18 110.9 . . ?
C22 C19 C20 113.13(19) . . ?
C22 C19 C18 110.11(17) . . ?
C20 C19 C18 136.72(19) . . ?
C21 C20 C19 111.3(2) . . ?
C21 C20 H20 124.4 . . ?
C19 C20 H20 124.4 . . ?
C20 C21 S2 112.78(17) . . ?
C20 C21 H21 123.6 . . ?
S2 C21 H21 123.6 . . ?
C19 C22 C9 114.14(17) . . ?
C19 C22 S2 111.98(16) . . ?
C9 C22 S2 133.62(16) . . ?
C1 C2 C3 113.0(2) . . ?
C1 C2 Br1 122.62(17) . . ?
C3 C2 Br1 124.38(17) . . ?
C4 C3 C2 111.92(18) . . ?
C4 C3 C11 110.85(17) . . ?
C2 C3 C11 137.12(19) . . ?
C3 C4 C5 114.64(17) . . ?
C3 C4 S1 112.30(15) . . ?
C5 C4 S1 132.15(16) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C4 S1 C1 C2 0.28(19) . . . . ?
C4 C5 C6 C7 160.7(2) . . . . ?
C10 C5 C6 C7 47.9(3) . . . . ?
C5 C6 C7 C8 -62.6(3) . . . . ?
C6 C7 C8 C9 61.2(3) . . . . ?
C7 C8 C9 C22 72.8(2) . . . . ?
C7 C8 C9 C10 -45.2(3) . . . . ?
C4 C5 C10 C9 -150.44(16) . . . . ?
C6 C5 C10 C9 -30.9(2) . . . . ?
C4 C5 C10 C11 -22.34(19) . . . . ?
C6 C5 C10 C11 97.2(2) . . . . ?
C4 C5 C10 C18 91.05(17) . . . . ?
C6 C5 C10 C18 -149.41(18) . . . . ?
C22 C9 C10 C5 -96.44(19) . . . . ?
C8 C9 C10 C5 29.7(2) . . . . ?
C22 C9 C10 C11 138.56(16) . . . . ?
C8 C9 C10 C11 -95.3(2) . . . . ?
C22 C9 C10 C18 25.02(19) . . . . ?
C8 C9 C10 C18 151.12(18) . . . . ?
C5 C10 C11 C3 19.48(18) . . . . ?
C9 C10 C11 C3 148.34(15) . . . . ?
C18 C10 C11 C3 -97.80(16) . . . . ?
C5 C10 C11 C12 139.89(16) . . . . ?
C9 C10 C11 C12 -91.25(18) . . . . ?
C18 C10 C11 C12 22.61(17) . . . . ?
C3 C11 C12 C13 -83.5(3) . . . . ?
C10 C11 C12 C13 165.84(19) . . . . ?
C3 C11 C12 C17 95.7(2) . . . . ?
C10 C11 C12 C17 -15.0(2) . . . . ?
C17 C12 C13 C14 -0.9(3) . . . . ?
C11 C12 C13 C14 178.20(19) . . . . ?
C12 C13 C14 C15 0.4(3) . . . . ?
C13 C14 C15 C16 0.6(4) . . . . ?
C14 C15 C16 C17 -1.2(3) . . . . ?
C13 C12 C17 C16 0.3(3) . . . . ?
C11 C12 C17 C16 -178.95(17) . . . . ?
C13 C12 C17 C18 179.82(17) . . . . ?
C11 C12 C17 C18 0.6(2) . . . . ?
C15 C16 C17 C12 0.8(3) . . . . ?
C15 C16 C17 C18 -178.66(19) . . . . ?
C12 C17 C18 C19 126.65(18) . . . . ?
C16 C17 C18 C19 -53.9(3) . . . . ?
C12 C17 C18 C10 14.1(2) . . . . ?
C16 C17 C18 C10 -166.44(19) . . . . ?
C5 C10 C18 C19 100.16(17) . . . . ?
C9 C10 C18 C19 -24.39(18) . . . . ?
C11 C10 C18 C19 -144.37(15) . . . . ?
C5 C10 C18 C17 -137.80(15) . . . . ?
C9 C10 C18 C17 97.65(17) . . . . ?
C11 C10 C18 C17 -22.33(17) . . . . ?
C17 C18 C19 C22 -98.9(2) . . . . ?
C10 C18 C19 C22 14.2(2) . . . . ?
C17 C18 C19 C20 78.2(3) . . . . ?
C10 C18 C19 C20 -168.7(2) . . . . ?
C22 C19 C20 C21 0.0(3) . . . . ?
C18 C19 C20 C21 -177.0(2) . . . . ?
C19 C20 C21 S2 0.4(3) . . . . ?
C22 S2 C21 C20 -0.59(19) . . . . ?
C20 C19 C22 C9 -175.42(18) . . . . ?
C18 C19 C22 C9 2.4(2) . . . . ?
C20 C19 C22 S2 -0.5(2) . . . . ?
C18 C19 C22 S2 177.37(14) . . . . ?
C8 C9 C22 C19 -143.8(2) . . . . ?
C10 C9 C22 C19 -17.8(2) . . . . ?
C8 C9 C22 S2 42.7(3) . . . . ?
C10 C9 C22 S2 168.67(18) . . . . ?
C21 S2 C22 C19 0.60(18) . . . . ?
C21 S2 C22 C9 174.2(2) . . . . ?
S1 C1 C2 C3 -0.4(3) . . . . ?
S1 C1 C2 Br1 178.58(12) . . . . ?
C1 C2 C3 C4 0.4(3) . . . . ?
Br1 C2 C3 C4 -178.59(15) . . . . ?
C1 C2 C3 C11 176.1(2) . . . . ?
Br1 C2 C3 C11 -2.9(3) . . . . ?
C12 C11 C3 C4 -120.21(19) . . . . ?
C10 C11 C3 C4 -8.4(2) . . . . ?
C12 C11 C3 C2 64.1(3) . . . . ?
C10 C11 C3 C2 175.9(2) . . . . ?
C2 C3 C4 C5 170.28(17) . . . . ?
C11 C3 C4 C5 -6.6(2) . . . . ?
C2 C3 C4 S1 -0.2(2) . . . . ?
C11 C3 C4 S1 -177.04(13) . . . . ?
C6 C5 C4 C3 -103.9(2) . . . . ?
C10 C5 C4 C3 18.2(2) . . . . ?
C6 C5 C4 S1 64.2(3) . . . . ?
C10 C5 C4 S1 -173.68(16) . . . . ?
C1 S1 C4 C3 -0.05(17) . . . . ?
C1 S1 C4 C5 -168.3(2) . . . . ?

_refine_diff_density_max         0.331
_refine_diff_density_min         -0.633
_refine_diff_density_rms         0.055



####################################################################### 
# 
# 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_Mkschollaasicho_sq
_database_code_depnum_ccdc_archive 'CCDC 2212499'
loop_
_audit_author_name
_audit_author_address
'Bella Hoi Shan Chan'
;The Chinese University of Hong Kong, Department of Chemistry
Hong Kong
;
_audit_update_record             
;
2025-03-24 deposited with the CCDC.	2025-12-01 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            'C40 H30 O6 S2'
_chemical_formula_weight         670.76

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                   9.476(4)
_cell_length_b                   13.446(5)
_cell_length_c                   15.482(6)
_cell_angle_alpha                84.055(11)
_cell_angle_beta                 80.760(10)
_cell_angle_gamma                75.408(11)
_cell_volume                     1880.2(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    3182
_cell_measurement_theta_min      1.992
_cell_measurement_theta_max      27.996

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.185
_exptl_crystal_F_000             700
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.300
_exptl_absorpt_coefficient_mu    0.185
_shelx_estimated_absorpt_T_min   0.913
_shelx_estimated_absorpt_T_max   0.947
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6291
_exptl_absorpt_correction_T_max  0.7456
_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      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'BRUKER D8VENTURE DIFFRACTOMETER'
_diffrn_measurement_method       'PHI & OMEGA SCAN'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            43674
_diffrn_reflns_av_unetI/netI     0.0314
_diffrn_reflns_av_R_equivalents  0.0497
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.545
_diffrn_reflns_theta_max         25.249
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             6778
_reflns_number_gt                5513
_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.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'BRUKER D8VENTURE DIFFRACTOMETER'
_computing_cell_refinement       'BRUKER D8VENTURE DIFFRACTOMETER'
_computing_data_reduction        'BRUKER D8VENTURE DIFFRACTOMETER'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1019P)²+1.0630P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6778
_refine_ls_number_parameters     457
_refine_ls_number_restraints     43
_refine_ls_R_factor_all          0.0691
_refine_ls_R_factor_gt           0.0571
_refine_ls_wR_factor_ref         0.1767
_refine_ls_wR_factor_gt          0.1646
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_restrained_S_all      1.024
_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 0.37887(10) 0.57516(6) 0.89406(5) 0.0690(3) Uani 1 1 d . . . . .
S2 S 1.03628(7) 0.08305(6) 0.72562(5) 0.0549(2) Uani 1 1 d . . . . .
O1 O 0.1440(3) 0.68620(16) 0.47230(14) 0.0731(6) Uani 1 1 d . . . . .
O2 O 0.1531(2) 0.50932(16) 0.41953(12) 0.0605(5) Uani 1 1 d . . . . .
O3 O 0.3374(2) -0.14918(15) 0.96082(13) 0.0569(5) Uani 1 1 d . . . . .
O4 O 0.6033(2) -0.23391(15) 0.98868(13) 0.0588(5) Uani 1 1 d . . . . .
O5 O 1.1078(3) -0.1429(2) 0.70079(19) 0.0893(8) Uani 1 1 d . . . . .
O6 O 0.0705(3) 0.6970(2) 0.87840(17) 0.0978(9) Uani 1 1 d . . . . .
C1 C 0.2046(3) 0.6029(2) 0.52407(17) 0.0526(6) Uani 1 1 d . . . . .
C2 C 0.2517(3) 0.6075(2) 0.60282(17) 0.0518(6) Uani 1 1 d . . . . .
H2 H 0.241896 0.671557 0.623916 0.062 Uiso 1 1 calc R U . . .
C3 C 0.3144(3) 0.51821(19) 0.65235(15) 0.0428(5) Uani 1 1 d . . . . .
C4 C 0.3332(2) 0.42127(18) 0.61907(15) 0.0386(5) Uani 1 1 d . . . . .
C5 C 0.2804(3) 0.4186(2) 0.53990(15) 0.0438(6) Uani 1 1 d . . . . .
H5 H 0.291133 0.355169 0.517395 0.053 Uiso 1 1 calc R U . . .
C6 C 0.2129(3) 0.5071(2) 0.49426(15) 0.0462(6) Uani 1 1 d . . . . .
C7 C 0.3930(2) 0.32195(17) 0.66699(14) 0.0366(5) Uani 1 1 d . . . . .
C8 C 0.3301(3) 0.23770(19) 0.66947(16) 0.0432(6) Uani 1 1 d . . . . .
H8 H 0.254468 0.242757 0.636472 0.052 Uiso 1 1 calc R U . . .
C9 C 0.3767(3) 0.14718(19) 0.71942(17) 0.0429(6) Uani 1 1 d . . . . .
H9 H 0.337701 0.091287 0.715003 0.051 Uiso 1 1 calc R U . . .
C10 C 0.4812(2) 0.13740(17) 0.77654(15) 0.0358(5) Uani 1 1 d . . . . .
C11 C 0.5400(2) 0.22275(17) 0.77527(14) 0.0346(5) Uani 1 1 d . . . . .
C12 C 0.5087(2) 0.30696(17) 0.71620(14) 0.0343(5) Uani 1 1 d . . . . .
C13 C 0.6011(2) 0.38161(17) 0.72203(14) 0.0355(5) Uani 1 1 d . . . . .
H13 H 0.656328 0.398947 0.665755 0.043 Uiso 1 1 calc R U . . .
C14 C 0.4947(3) 0.47153(18) 0.76194(15) 0.0415(5) Uani 1 1 d . . . . .
C15 C 0.3594(3) 0.52859(19) 0.73745(15) 0.0443(6) Uani 1 1 d . . . . .
C16 C 0.2817(4) 0.5902(2) 0.80503(18) 0.0581(7) Uani 1 1 d . . . . .
C17 C 0.1318(4) 0.6510(2) 0.8142(2) 0.0714(9) Uani 1 1 d . . . . .
H17 H 0.078692 0.655110 0.767862 0.086 Uiso 1 1 calc R U . . .
C18 C 0.5203(3) 0.4849(2) 0.84310(17) 0.0519(6) Uani 1 1 d . . . . .
C19 C 0.6638(3) 0.4189(2) 0.86498(17) 0.0516(7) Uani 1 1 d . . . . .
H19 H 0.650065 0.386477 0.924408 0.062 Uiso 1 1 calc R U . . .
C20 C 0.7782(5) 0.4805(3) 0.8582(3) 0.0907(12) Uani 1 1 d D . . . .
H20A H 0.749486 0.532755 0.900655 0.109 Uiso 1 1 calc R U . A 1
H20B H 0.792628 0.513711 0.799892 0.109 Uiso 1 1 calc R U . A 1
C21 C 0.9199(11) 0.4002(11) 0.8780(9) 0.089(5) Uani 0.405(13) 1 d D U P B 1
H21A H 0.989329 0.433473 0.895750 0.107 Uiso 0.405(13) 1 calc R U P B 1
H21B H 0.897043 0.349961 0.924323 0.107 Uiso 0.405(13) 1 calc R U P B 1
C22 C 0.9821(8) 0.3495(9) 0.7930(8) 0.069(3) Uani 0.405(13) 1 d D U P B 1
H22A H 1.072601 0.298332 0.800738 0.083 Uiso 0.405(13) 1 calc R U P B 1
H22B H 1.005664 0.400844 0.748000 0.083 Uiso 0.405(13) 1 calc R U P B 1
C21' C 0.9416(8) 0.4244(7) 0.8521(9) 0.090(4) Uani 0.595(13) 1 d D U P B 2
H21C H 0.997750 0.456035 0.803925 0.108 Uiso 0.595(13) 1 calc R U P B 2
H21D H 0.978275 0.430343 0.905820 0.108 Uiso 0.595(13) 1 calc R U P B 2
C22' C 0.9611(7) 0.3129(5) 0.8376(5) 0.0597(19) Uani 0.595(13) 1 d D U P B 2
H22C H 0.927198 0.277711 0.891852 0.072 Uiso 0.595(13) 1 calc R U P B 2
H22D H 1.065000 0.281857 0.821591 0.072 Uiso 0.595(13) 1 calc R U P B 2
C23 C 0.8735(3) 0.2976(2) 0.76303(17) 0.0476(6) Uani 1 1 d D . . . .
H23 H 0.880444 0.317322 0.700038 0.057 Uiso 1 1 calc R U . B 1
C24 C 0.7017(3) 0.33417(19) 0.79579(15) 0.0400(5) Uani 1 1 d . . . . .
C25 C 0.6503(2) 0.23323(17) 0.83156(14) 0.0358(5) Uani 1 1 d . . . . .
H25 H 0.612808 0.232079 0.894364 0.043 Uiso 1 1 calc R U . . .
C26 C 0.7808(2) 0.14854(18) 0.80837(14) 0.0371(5) Uani 1 1 d . . . . .
C27 C 0.8972(3) 0.1831(2) 0.76601(16) 0.0430(6) Uani 1 1 d . . . . .
C28 C 0.9859(3) -0.1100(2) 0.7414(2) 0.0618(8) Uani 1 1 d . . . . .
H28 H 0.925584 -0.155604 0.758017 0.074 Uiso 1 1 calc R U . . .
C29 C 0.9299(3) -0.0053(2) 0.76518(17) 0.0469(6) Uani 1 1 d . . . . .
C30 C 0.7931(2) 0.04158(19) 0.80851(15) 0.0384(5) Uani 1 1 d . . . . .
C31 C 0.6695(2) -0.00543(18) 0.84722(15) 0.0375(5) Uani 1 1 d . . . . .
C32 C 0.6974(3) -0.09814(19) 0.89913(16) 0.0423(5) Uani 1 1 d . . . . .
H32 H 0.793577 -0.129258 0.908523 0.051 Uiso 1 1 calc R U . . .
C33 C 0.5855(3) -0.14451(19) 0.93672(16) 0.0435(6) Uani 1 1 d . . . . .
C34 C 0.4409(3) -0.0984(2) 0.92210(15) 0.0432(6) Uani 1 1 d . . . . .
C35 C 0.4126(3) -0.00722(19) 0.87133(15) 0.0406(5) Uani 1 1 d . . . . .
H35 H 0.316220 0.022965 0.861788 0.049 Uiso 1 1 calc R U . . .
C36 C 0.5246(2) 0.04180(18) 0.83347(14) 0.0367(5) Uani 1 1 d . . . . .
C37 C 0.1710(7) 0.7818(3) 0.4855(3) 0.1137(18) Uani 1 1 d . . . . .
H37A H 0.273588 0.772727 0.489481 0.171 Uiso 1 1 calc R U . . .
H37B H 0.113144 0.807526 0.538868 0.171 Uiso 1 1 calc R U . . .
H37C H 0.144648 0.829967 0.437119 0.171 Uiso 1 1 calc R U . . .
C38 C 0.1518(4) 0.4141(3) 0.3900(2) 0.0768(10) Uani 1 1 d . . . . .
H38A H 0.092647 0.425529 0.343412 0.115 Uiso 1 1 calc R U . . .
H38B H 0.111378 0.373283 0.437557 0.115 Uiso 1 1 calc R U . . .
H38C H 0.250632 0.378394 0.368842 0.115 Uiso 1 1 calc R U . . .
C39 C 0.1885(3) -0.1042(3) 0.9491(3) 0.0762(10) Uani 1 1 d . . . . .
H39A H 0.178796 -0.101194 0.888059 0.114 Uiso 1 1 calc R U . . .
H39B H 0.159860 -0.035832 0.969152 0.114 Uiso 1 1 calc R U . . .
H39C H 0.126382 -0.145214 0.982183 0.114 Uiso 1 1 calc R U . . .
C40 C 0.7405(4) -0.2752(3) 1.0181(2) 0.0719(9) Uani 1 1 d . . . . .
H40A H 0.814213 -0.295984 0.968879 0.108 Uiso 1 1 calc R U . . .
H40B H 0.734535 -0.333773 1.058321 0.108 Uiso 1 1 calc R U . . .
H40C H 0.766294 -0.223897 1.047113 0.108 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 C18 1.712(3) . ?
S1 C16 1.745(3) . ?
S2 C27 1.719(3) . ?
S2 C29 1.749(3) . ?
O1 C1 1.365(3) . ?
O1 C37 1.412(5) . ?
O2 C6 1.362(3) . ?
O2 C38 1.407(4) . ?
O3 C34 1.360(3) . ?
O3 C39 1.421(4) . ?
O4 C33 1.364(3) . ?
O4 C40 1.407(4) . ?
O5 C28 1.221(4) . ?
O6 C17 1.212(4) . ?
C1 C2 1.376(4) . ?
C1 C6 1.393(4) . ?
C2 C3 1.407(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.410(3) . ?
C3 C15 1.478(3) . ?
C4 C5 1.403(3) . ?
C4 C7 1.484(3) . ?
C5 C6 1.383(4) . ?
C5 H5 0.9300 . ?
C7 C12 1.396(3) . ?
C7 C8 1.402(3) . ?
C8 C9 1.385(3) . ?
C8 H8 0.9300 . ?
C9 C10 1.404(3) . ?
C9 H9 0.9300 . ?
C10 C11 1.393(3) . ?
C10 C36 1.488(3) . ?
C11 C12 1.382(3) . ?
C11 C25 1.504(3) . ?
C12 C13 1.506(3) . ?
C13 C14 1.484(3) . ?
C13 C24 1.585(3) . ?
C13 H13 0.9800 . ?
C14 C18 1.355(3) . ?
C14 C15 1.406(4) . ?
C15 C16 1.396(4) . ?
C16 C17 1.442(4) . ?
C17 H17 0.9300 . ?
C18 C19 1.494(4) . ?
C19 C20 1.507(4) . ?
C19 C24 1.580(3) . ?
C19 H19 0.9800 . ?
C20 C21' 1.534(8) . ?
C20 C21 1.547(9) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 C22 1.509(10) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 C23 1.531(7) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C21' C22' 1.500(9) . ?
C21' H21C 0.9700 . ?
C21' H21D 0.9700 . ?
C22' C23 1.583(5) . ?
C22' H22C 0.9700 . ?
C22' H22D 0.9700 . ?
C23 C27 1.496(4) . ?
C23 C24 1.591(4) . ?
C23 H23 0.9800 . ?
C24 C25 1.574(3) . ?
C25 C26 1.479(3) . ?
C25 H25 0.9800 . ?
C26 C27 1.351(3) . ?
C26 C30 1.413(3) . ?
C28 C29 1.438(4) . ?
C28 H28 0.9300 . ?
C29 C30 1.387(3) . ?
C30 C31 1.483(3) . ?
C31 C36 1.401(3) . ?
C31 C32 1.402(3) . ?
C32 C33 1.382(3) . ?
C32 H32 0.9300 . ?
C33 C34 1.398(3) . ?
C34 C35 1.377(3) . ?
C35 C36 1.406(3) . ?
C35 H35 0.9300 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?

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
C18 S1 C16 91.26(13) . . ?
C27 S2 C29 91.07(12) . . ?
C1 O1 C37 117.1(3) . . ?
C6 O2 C38 117.2(2) . . ?
C34 O3 C39 117.7(2) . . ?
C33 O4 C40 118.4(2) . . ?
O1 C1 C2 125.1(3) . . ?
O1 C1 C6 115.7(2) . . ?
C2 C1 C6 119.2(2) . . ?
C1 C2 C3 122.0(2) . . ?
C1 C2 H2 119.0 . . ?
C3 C2 H2 119.0 . . ?
C2 C3 C4 119.0(2) . . ?
C2 C3 C15 119.2(2) . . ?
C4 C3 C15 121.9(2) . . ?
C5 C4 C3 117.9(2) . . ?
C5 C4 C7 118.2(2) . . ?
C3 C4 C7 123.6(2) . . ?
C6 C5 C4 122.1(2) . . ?
C6 C5 H5 118.9 . . ?
C4 C5 H5 118.9 . . ?
O2 C6 C5 124.9(2) . . ?
O2 C6 C1 115.5(2) . . ?
C5 C6 C1 119.6(2) . . ?
C12 C7 C8 115.3(2) . . ?
C12 C7 C4 123.3(2) . . ?
C8 C7 C4 121.3(2) . . ?
C9 C8 C7 122.2(2) . . ?
C9 C8 H8 118.9 . . ?
C7 C8 H8 118.9 . . ?
C8 C9 C10 121.9(2) . . ?
C8 C9 H9 119.1 . . ?
C10 C9 H9 119.1 . . ?
C11 C10 C9 115.2(2) . . ?
C11 C10 C36 123.4(2) . . ?
C9 C10 C36 121.4(2) . . ?
C12 C11 C10 122.5(2) . . ?
C12 C11 C25 111.61(19) . . ?
C10 C11 C25 125.8(2) . . ?
C11 C12 C7 121.6(2) . . ?
C11 C12 C13 111.18(19) . . ?
C7 C12 C13 126.8(2) . . ?
C14 C13 C12 104.16(19) . . ?
C14 C13 C24 103.84(18) . . ?
C12 C13 C24 106.67(18) . . ?
C14 C13 H13 113.7 . . ?
C12 C13 H13 113.7 . . ?
C24 C13 H13 113.7 . . ?
C18 C14 C15 116.2(2) . . ?
C18 C14 C13 112.4(2) . . ?
C15 C14 C13 129.8(2) . . ?
C16 C15 C14 109.4(2) . . ?
C16 C15 C3 128.6(3) . . ?
C14 C15 C3 121.9(2) . . ?
C15 C16 C17 129.1(3) . . ?
C15 C16 S1 112.1(2) . . ?
C17 C16 S1 118.4(2) . . ?
O6 C17 C16 124.3(4) . . ?
O6 C17 H17 117.9 . . ?
C16 C17 H17 117.9 . . ?
C14 C18 C19 112.7(2) . . ?
C14 C18 S1 111.0(2) . . ?
C19 C18 S1 136.28(19) . . ?
C18 C19 C20 111.4(3) . . ?
C18 C19 C24 102.47(19) . . ?
C20 C19 C24 113.5(3) . . ?
C18 C19 H19 109.7 . . ?
C20 C19 H19 109.7 . . ?
C24 C19 H19 109.7 . . ?
C19 C20 C21' 119.5(4) . . ?
C19 C20 C21 104.4(7) . . ?
C19 C20 H20A 110.9 . . ?
C21 C20 H20A 110.9 . . ?
C19 C20 H20B 110.9 . . ?
C21 C20 H20B 110.9 . . ?
H20A C20 H20B 108.9 . . ?
C22 C21 C20 105.0(7) . . ?
C22 C21 H21A 110.7 . . ?
C20 C21 H21A 110.7 . . ?
C22 C21 H21B 110.7 . . ?
C20 C21 H21B 110.7 . . ?
H21A C21 H21B 108.8 . . ?
C21 C22 C23 111.7(8) . . ?
C21 C22 H22A 109.3 . . ?
C23 C22 H22A 109.3 . . ?
C21 C22 H22B 109.3 . . ?
C23 C22 H22B 109.3 . . ?
H22A C22 H22B 107.9 . . ?
C22' C21' C20 110.2(6) . . ?
C22' C21' H21C 109.6 . . ?
C20 C21' H21C 109.6 . . ?
C22' C21' H21D 109.6 . . ?
C20 C21' H21D 109.6 . . ?
H21C C21' H21D 108.1 . . ?
C21' C22' C23 112.2(6) . . ?
C21' C22' H22C 109.2 . . ?
C23 C22' H22C 109.2 . . ?
C21' C22' H22D 109.2 . . ?
C23 C22' H22D 109.2 . . ?
H22C C22' H22D 107.9 . . ?
C27 C23 C22 122.4(5) . . ?
C27 C23 C22' 102.8(3) . . ?
C27 C23 C24 102.40(18) . . ?
C22 C23 C24 120.4(4) . . ?
C22' C23 C24 108.8(3) . . ?
C27 C23 H23 102.9 . . ?
C22 C23 H23 102.9 . . ?
C24 C23 H23 102.9 . . ?
C25 C24 C19 113.60(19) . . ?
C25 C24 C13 103.55(17) . . ?
C19 C24 C13 105.0(2) . . ?
C25 C24 C23 105.66(19) . . ?
C19 C24 C23 112.94(19) . . ?
C13 C24 C23 115.94(19) . . ?
C26 C25 C11 104.80(18) . . ?
C26 C25 C24 104.52(18) . . ?
C11 C25 C24 106.74(18) . . ?
C26 C25 H25 113.3 . . ?
C11 C25 H25 113.3 . . ?
C24 C25 H25 113.3 . . ?
C27 C26 C30 116.2(2) . . ?
C27 C26 C25 112.5(2) . . ?
C30 C26 C25 130.1(2) . . ?
C26 C27 C23 113.6(2) . . ?
C26 C27 S2 111.0(2) . . ?
C23 C27 S2 135.41(18) . . ?
O5 C28 C29 124.1(3) . . ?
O5 C28 H28 117.9 . . ?
C29 C28 H28 117.9 . . ?
C30 C29 C28 129.4(2) . . ?
C30 C29 S2 112.2(2) . . ?
C28 C29 S2 118.0(2) . . ?
C29 C30 C26 109.6(2) . . ?
C29 C30 C31 128.7(2) . . ?
C26 C30 C31 121.7(2) . . ?
C36 C31 C32 119.2(2) . . ?
C36 C31 C30 121.1(2) . . ?
C32 C31 C30 119.7(2) . . ?
C33 C32 C31 121.7(2) . . ?
C33 C32 H32 119.2 . . ?
C31 C32 H32 119.2 . . ?
O4 C33 C32 125.2(2) . . ?
O4 C33 C34 115.4(2) . . ?
C32 C33 C34 119.3(2) . . ?
O3 C34 C35 124.9(2) . . ?
O3 C34 C33 115.7(2) . . ?
C35 C34 C33 119.3(2) . . ?
C34 C35 C36 122.2(2) . . ?
C34 C35 H35 118.9 . . ?
C36 C35 H35 118.9 . . ?
C31 C36 C35 118.3(2) . . ?
C31 C36 C10 124.5(2) . . ?
C35 C36 C10 117.1(2) . . ?
O1 C37 H37A 109.5 . . ?
O1 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
O1 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
O2 C38 H38A 109.5 . . ?
O2 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
O2 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
O3 C39 H39A 109.5 . . ?
O3 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
O3 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
O4 C40 H40A 109.5 . . ?
O4 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
O4 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C37 O1 C1 C2 19.9(5) . . . . ?
C37 O1 C1 C6 -162.4(4) . . . . ?
O1 C1 C2 C3 -179.4(3) . . . . ?
C6 C1 C2 C3 2.9(4) . . . . ?
C1 C2 C3 C4 1.8(4) . . . . ?
C1 C2 C3 C15 -178.5(3) . . . . ?
C2 C3 C4 C5 -3.6(3) . . . . ?
C15 C3 C4 C5 176.8(2) . . . . ?
C2 C3 C4 C7 -177.7(2) . . . . ?
C15 C3 C4 C7 2.7(4) . . . . ?
C3 C4 C5 C6 0.6(4) . . . . ?
C7 C4 C5 C6 175.1(2) . . . . ?
C38 O2 C6 C5 4.2(4) . . . . ?
C38 O2 C6 C1 -176.5(3) . . . . ?
C4 C5 C6 O2 -176.6(2) . . . . ?
C4 C5 C6 C1 4.1(4) . . . . ?
O1 C1 C6 O2 -3.0(4) . . . . ?
C2 C1 C6 O2 174.8(2) . . . . ?
O1 C1 C6 C5 176.3(2) . . . . ?
C2 C1 C6 C5 -5.9(4) . . . . ?
C5 C4 C7 C12 146.7(2) . . . . ?
C3 C4 C7 C12 -39.2(3) . . . . ?
C5 C4 C7 C8 -36.9(3) . . . . ?
C3 C4 C7 C8 137.2(3) . . . . ?
C12 C7 C8 C9 1.9(4) . . . . ?
C4 C7 C8 C9 -174.8(2) . . . . ?
C7 C8 C9 C10 5.6(4) . . . . ?
C8 C9 C10 C11 -3.5(3) . . . . ?
C8 C9 C10 C36 176.6(2) . . . . ?
C9 C10 C11 C12 -6.0(3) . . . . ?
C36 C10 C11 C12 173.8(2) . . . . ?
C9 C10 C11 C25 178.3(2) . . . . ?
C36 C10 C11 C25 -1.9(3) . . . . ?
C10 C11 C12 C7 14.0(3) . . . . ?
C25 C11 C12 C7 -169.71(19) . . . . ?
C10 C11 C12 C13 -172.9(2) . . . . ?
C25 C11 C12 C13 3.3(3) . . . . ?
C8 C7 C12 C11 -11.4(3) . . . . ?
C4 C7 C12 C11 165.2(2) . . . . ?
C8 C7 C12 C13 176.7(2) . . . . ?
C4 C7 C12 C13 -6.7(3) . . . . ?
C11 C12 C13 C14 -109.6(2) . . . . ?
C7 C12 C13 C14 63.1(3) . . . . ?
C11 C12 C13 C24 -0.1(2) . . . . ?
C7 C12 C13 C24 172.5(2) . . . . ?
C12 C13 C14 C18 113.5(2) . . . . ?
C24 C13 C14 C18 1.9(3) . . . . ?
C12 C13 C14 C15 -51.7(3) . . . . ?
C24 C13 C14 C15 -163.2(2) . . . . ?
C18 C14 C15 C16 1.6(3) . . . . ?
C13 C14 C15 C16 166.3(2) . . . . ?
C18 C14 C15 C3 -177.3(2) . . . . ?
C13 C14 C15 C3 -12.7(4) . . . . ?
C2 C3 C15 C16 45.7(4) . . . . ?
C4 C3 C15 C16 -134.6(3) . . . . ?
C2 C3 C15 C14 -135.6(3) . . . . ?
C4 C3 C15 C14 44.0(4) . . . . ?
C14 C15 C16 C17 -171.2(3) . . . . ?
C3 C15 C16 C17 7.7(5) . . . . ?
C14 C15 C16 S1 0.2(3) . . . . ?
C3 C15 C16 S1 179.1(2) . . . . ?
C18 S1 C16 C15 -1.4(2) . . . . ?
C18 S1 C16 C17 171.0(3) . . . . ?
C15 C16 C17 O6 174.9(3) . . . . ?
S1 C16 C17 O6 4.0(5) . . . . ?
C15 C14 C18 C19 178.0(2) . . . . ?
C13 C14 C18 C19 10.7(3) . . . . ?
C15 C14 C18 S1 -2.7(3) . . . . ?
C13 C14 C18 S1 -169.99(17) . . . . ?
C16 S1 C18 C14 2.3(2) . . . . ?
C16 S1 C18 C19 -178.6(3) . . . . ?
C14 C18 C19 C20 103.6(3) . . . . ?
S1 C18 C19 C20 -75.5(4) . . . . ?
C14 C18 C19 C24 -18.1(3) . . . . ?
S1 C18 C19 C24 162.8(2) . . . . ?
C18 C19 C20 C21' -162.7(6) . . . . ?
C24 C19 C20 C21' -47.6(7) . . . . ?
C18 C19 C20 C21 -177.2(5) . . . . ?
C24 C19 C20 C21 -62.1(6) . . . . ?
C19 C20 C21 C22 80.7(11) . . . . ?
C20 C21 C22 C23 -59.6(15) . . . . ?
C19 C20 C21' C22' 10.3(12) . . . . ?
C20 C21' C22' C23 47.0(12) . . . . ?
C21 C22 C23 C27 -108.8(9) . . . . ?
C21 C22 C23 C24 23.1(13) . . . . ?
C21' C22' C23 C27 -174.9(7) . . . . ?
C21' C22' C23 C24 -66.9(8) . . . . ?
C18 C19 C24 C25 -94.5(2) . . . . ?
C20 C19 C24 C25 145.3(3) . . . . ?
C18 C19 C24 C13 17.9(2) . . . . ?
C20 C19 C24 C13 -102.3(3) . . . . ?
C18 C19 C24 C23 145.2(2) . . . . ?
C20 C19 C24 C23 24.9(3) . . . . ?
C14 C13 C24 C25 106.8(2) . . . . ?
C12 C13 C24 C25 -2.9(2) . . . . ?
C14 C13 C24 C19 -12.6(2) . . . . ?
C12 C13 C24 C19 -122.3(2) . . . . ?
C14 C13 C24 C23 -138.0(2) . . . . ?
C12 C13 C24 C23 112.3(2) . . . . ?
C27 C23 C24 C25 10.6(2) . . . . ?
C22 C23 C24 C25 -129.4(7) . . . . ?
C22' C23 C24 C25 -97.7(3) . . . . ?
C27 C23 C24 C19 135.4(2) . . . . ?
C22 C23 C24 C19 -4.6(7) . . . . ?
C22' C23 C24 C19 27.1(4) . . . . ?
C27 C23 C24 C13 -103.4(2) . . . . ?
C22 C23 C24 C13 116.6(7) . . . . ?
C22' C23 C24 C13 148.3(3) . . . . ?
C12 C11 C25 C26 -115.7(2) . . . . ?
C10 C11 C25 C26 60.4(3) . . . . ?
C12 C11 C25 C24 -5.2(2) . . . . ?
C10 C11 C25 C24 170.9(2) . . . . ?
C19 C24 C25 C26 -131.3(2) . . . . ?
C13 C24 C25 C26 115.41(19) . . . . ?
C23 C24 C25 C26 -6.9(2) . . . . ?
C19 C24 C25 C11 118.0(2) . . . . ?
C13 C24 C25 C11 4.7(2) . . . . ?
C23 C24 C25 C11 -117.62(19) . . . . ?
C11 C25 C26 C27 112.2(2) . . . . ?
C24 C25 C26 C27 0.1(2) . . . . ?
C11 C25 C26 C30 -54.3(3) . . . . ?
C24 C25 C26 C30 -166.4(2) . . . . ?
C30 C26 C27 C23 176.1(2) . . . . ?
C25 C26 C27 C23 7.6(3) . . . . ?
C30 C26 C27 S2 -2.2(3) . . . . ?
C25 C26 C27 S2 -170.76(15) . . . . ?
C22 C23 C27 C26 127.5(6) . . . . ?
C22' C23 C27 C26 101.4(4) . . . . ?
C24 C23 C27 C26 -11.4(3) . . . . ?
C22 C23 C27 S2 -54.7(6) . . . . ?
C22' C23 C27 S2 -80.8(4) . . . . ?
C24 C23 C27 S2 166.4(2) . . . . ?
C29 S2 C27 C26 1.55(19) . . . . ?
C29 S2 C27 C23 -176.3(3) . . . . ?
O5 C28 C29 C30 177.9(3) . . . . ?
O5 C28 C29 S2 5.6(4) . . . . ?
C27 S2 C29 C30 -0.6(2) . . . . ?
C27 S2 C29 C28 172.9(2) . . . . ?
C28 C29 C30 C26 -173.1(3) . . . . ?
S2 C29 C30 C26 -0.5(3) . . . . ?
C28 C29 C30 C31 4.1(4) . . . . ?
S2 C29 C30 C31 176.74(19) . . . . ?
C27 C26 C30 C29 1.8(3) . . . . ?
C25 C26 C30 C29 167.9(2) . . . . ?
C27 C26 C30 C31 -175.7(2) . . . . ?
C25 C26 C30 C31 -9.6(4) . . . . ?
C29 C30 C31 C36 -134.6(3) . . . . ?
C26 C30 C31 C36 42.3(3) . . . . ?
C29 C30 C31 C32 46.0(4) . . . . ?
C26 C30 C31 C32 -137.1(2) . . . . ?
C36 C31 C32 C33 0.4(4) . . . . ?
C30 C31 C32 C33 179.8(2) . . . . ?
C40 O4 C33 C32 10.3(4) . . . . ?
C40 O4 C33 C34 -169.6(3) . . . . ?
C31 C32 C33 O4 -179.3(2) . . . . ?
C31 C32 C33 C34 0.6(4) . . . . ?
C39 O3 C34 C35 -0.9(4) . . . . ?
C39 O3 C34 C33 178.9(3) . . . . ?
O4 C33 C34 O3 -0.6(3) . . . . ?
C32 C33 C34 O3 179.6(2) . . . . ?
O4 C33 C34 C35 179.2(2) . . . . ?
C32 C33 C34 C35 -0.7(4) . . . . ?
O3 C34 C35 C36 179.6(2) . . . . ?
C33 C34 C35 C36 -0.1(4) . . . . ?
C32 C31 C36 C35 -1.1(3) . . . . ?
C30 C31 C36 C35 179.4(2) . . . . ?
C32 C31 C36 C10 -177.0(2) . . . . ?
C30 C31 C36 C10 3.6(3) . . . . ?
C34 C35 C36 C31 1.0(4) . . . . ?
C34 C35 C36 C10 177.2(2) . . . . ?
C11 C10 C36 C31 -42.6(3) . . . . ?
C9 C10 C36 C31 137.2(2) . . . . ?
C11 C10 C36 C35 141.5(2) . . . . ?
C9 C10 C36 C35 -38.7(3) . . . . ?

_refine_diff_density_max         0.282
_refine_diff_density_min         -0.273
_refine_diff_density_rms         0.054




