# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_210340LT_0m
_audit_block_doi                 10.5517/ccdc.csd.cc27mgjw
_database_code_depnum_ccdc_archive 'CCDC 2074288'
loop_
_audit_author_name
_audit_author_address
'Vikas Sadaphal'
;National Tsing Hua University
Taiwan
;
_audit_update_record             
;
2021-03-30 deposited with the CCDC.	2022-08-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H20 O2 S'
_chemical_formula_weight         372.46

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/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                   5.8791(3)
_cell_length_b                   14.5329(6)
_cell_length_c                   22.0105(9)
_cell_angle_alpha                90
_cell_angle_beta                 96.175(3)
_cell_angle_gamma                90
_cell_volume                     1869.67(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    4814
_cell_measurement_theta_min      2.8032
_cell_measurement_theta_max      28.2739

_exptl_crystal_description       tabular
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.323
_exptl_crystal_F_000             784
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.07
_exptl_absorpt_coefficient_mu    0.189
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6881
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   'SADABS V2014/4 (Bruker AXS Inc.)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.3333
_diffrn_reflns_number            18659
_diffrn_reflns_av_unetI/netI     0.0370
_diffrn_reflns_av_R_equivalents  0.0360
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         1.682
_diffrn_reflns_theta_max         28.290
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             4627
_reflns_number_gt                3745
_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 (Bruker AXS, 2010)'
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  SHELXTL
_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)+(0.0387P)²+0.9434P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4627
_refine_ls_number_parameters     249
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0523
_refine_ls_R_factor_gt           0.0388
_refine_ls_wR_factor_ref         0.0953
_refine_ls_wR_factor_gt          0.0876
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_restrained_S_all      1.020
_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 0.73643(6) 0.32124(2) 0.00910(2) 0.01625(10) Uani 1 1 d . . . . .
O1 O 0.32251(19) 0.12409(7) -0.21903(4) 0.0192(2) Uani 1 1 d . . . . .
O2 O 0.5135(2) 0.24509(8) 0.22513(5) 0.0254(3) Uani 1 1 d . . . . .
H7 H 0.621(4) 0.2835(14) 0.2349(9) 0.038 Uiso 1 1 d . U . . .
C1 C 0.4967(3) 0.07667(13) -0.24756(7) 0.0300(4) Uani 1 1 d . . . . .
H10 H 0.6375 0.1133 -0.2434 0.045 Uiso 1 1 calc R U . . .
H9 H 0.4455 0.0675 -0.2910 0.045 Uiso 1 1 calc R U . . .
H1 H 0.5263 0.0168 -0.2278 0.045 Uiso 1 1 calc R U . . .
C2 C 0.3596(3) 0.13754(9) -0.15643(6) 0.0139(3) Uani 1 1 d . . . . .
C3 C 0.5545(3) 0.10927(10) -0.12044(6) 0.0161(3) Uani 1 1 d . . . . .
H8 H 0.6733 0.0781 -0.1381 0.019 Uiso 1 1 calc R U . . .
C4 C 0.5737(2) 0.12723(10) -0.05768(6) 0.0153(3) Uani 1 1 d . . . . .
H13 H 0.7076 0.1081 -0.0329 0.018 Uiso 1 1 calc R U . . .
C5 C 0.4016(2) 0.17245(9) -0.03044(6) 0.0119(3) Uani 1 1 d . . . . .
C6 C 0.4296(2) 0.19236(9) 0.03658(6) 0.0122(3) Uani 1 1 d . . . . .
C7 C 0.5892(2) 0.25615(9) 0.06110(6) 0.0124(3) Uani 1 1 d . . . . .
C8 C 0.8859(2) 0.40705(9) 0.05526(6) 0.0143(3) Uani 1 1 d . . . . .
C9 C 0.7871(3) 0.49288(10) 0.06286(7) 0.0180(3) Uani 1 1 d . . . . .
H5 H 0.6341 0.5044 0.0461 0.022 Uiso 1 1 calc R U . . .
C10 C 0.9121(3) 0.56142(10) 0.09492(7) 0.0200(3) Uani 1 1 d . . . . .
H4 H 0.8422 0.6193 0.1004 0.024 Uiso 1 1 calc R U . . .
C11 C 1.1378(3) 0.54726(10) 0.11926(6) 0.0180(3) Uani 1 1 d . . . . .
C12 C 1.2759(3) 0.62341(11) 0.15186(7) 0.0268(4) Uani 1 1 d . . . . .
H2 H 1.3278 0.6661 0.1217 0.040 Uiso 1 1 calc R U . . .
H20 H 1.4089 0.5971 0.1765 0.040 Uiso 1 1 calc R U . . .
H3 H 1.1808 0.6566 0.1785 0.040 Uiso 1 1 calc R U . . .
C13 C 0.6244(2) 0.27299(9) 0.12478(6) 0.0148(3) Uani 1 1 d . . . . .
H6 H 0.7418 0.3139 0.1408 0.018 Uiso 1 1 calc R U . . .
C14 C 0.4897(3) 0.23044(10) 0.16318(6) 0.0161(3) Uani 1 1 d . . . . .
C15 C 0.3123(3) 0.16936(9) 0.14053(6) 0.0150(3) Uani 1 1 d . . . . .
C16 C 0.1582(3) 0.13105(10) 0.17891(7) 0.0195(3) Uani 1 1 d . . . . .
H17 H 0.1761 0.1449 0.2213 0.023 Uiso 1 1 calc R U . . .
C17 C -0.0155(3) 0.07448(10) 0.15585(7) 0.0194(3) Uani 1 1 d . . . . .
H16 H -0.1187 0.0500 0.1821 0.023 Uiso 1 1 calc R U . . .
C18 C -0.0415(3) 0.05252(10) 0.09315(7) 0.0160(3) Uani 1 1 d . . . . .
H15 H -0.1622 0.0130 0.0772 0.019 Uiso 1 1 calc R U . . .
C19 C 0.1066(2) 0.08790(9) 0.05498(6) 0.0139(3) Uani 1 1 d . . . . .
H14 H 0.0885 0.0712 0.0130 0.017 Uiso 1 1 calc R U . . .
C20 C 0.2860(2) 0.14880(9) 0.07671(6) 0.0121(3) Uani 1 1 d . . . . .
C21 C 0.1834(2) 0.18132(9) -0.13025(6) 0.0145(3) Uani 1 1 d . . . . .
H12 H 0.0486 0.1996 -0.1550 0.017 Uiso 1 1 calc R U . . .
C22 C 0.2052(2) 0.19818(9) -0.06790(6) 0.0134(3) Uani 1 1 d . . . . .
H11 H 0.0840 0.2278 -0.0503 0.016 Uiso 1 1 calc R U . . .
C23 C 1.1093(3) 0.39154(10) 0.08001(7) 0.0181(3) Uani 1 1 d . . . . .
H18 H 1.1781 0.3332 0.0752 0.022 Uiso 1 1 calc R U . . .
C24 C 1.2331(3) 0.46097(10) 0.11192(7) 0.0191(3) Uani 1 1 d . . . . .
H19 H 1.3857 0.4493 0.1290 0.023 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 C7 1.7796(14) . ?
S1 C8 1.7798(14) . ?
O1 C2 1.3856(16) . ?
O1 C1 1.4341(18) . ?
O2 C14 1.3723(16) . ?
O2 H7 0.85(2) . ?
C1 H10 0.9800 . ?
C1 H9 0.9800 . ?
C1 H1 0.9800 . ?
C2 C3 1.383(2) . ?
C2 C21 1.3925(19) . ?
C3 C4 1.3982(19) . ?
C3 H8 0.9500 . ?
C4 C5 1.3946(19) . ?
C4 H13 0.9500 . ?
C5 C22 1.396(2) . ?
C5 C6 1.4950(18) . ?
C6 C7 1.3863(19) . ?
C6 C20 1.4333(18) . ?
C7 C13 1.4160(18) . ?
C8 C23 1.385(2) . ?
C8 C9 1.393(2) . ?
C9 C10 1.385(2) . ?
C9 H5 0.9500 . ?
C10 C11 1.392(2) . ?
C10 H4 0.9500 . ?
C11 C24 1.390(2) . ?
C11 C12 1.508(2) . ?
C12 H2 0.9800 . ?
C12 H20 0.9800 . ?
C12 H3 0.9800 . ?
C13 C14 1.3666(19) . ?
C13 H6 0.9500 . ?
C14 C15 1.419(2) . ?
C15 C16 1.4174(19) . ?
C15 C20 1.4282(18) . ?
C16 C17 1.366(2) . ?
C16 H17 0.9500 . ?
C17 C18 1.409(2) . ?
C17 H16 0.9500 . ?
C18 C19 1.3732(19) . ?
C18 H15 0.9500 . ?
C19 C20 1.420(2) . ?
C19 H14 0.9500 . ?
C21 C22 1.3864(19) . ?
C21 H12 0.9500 . ?
C22 H11 0.9500 . ?
C23 C24 1.390(2) . ?
C23 H18 0.9500 . ?
C24 H19 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
C7 S1 C8 104.46(6) . . ?
C2 O1 C1 117.37(12) . . ?
C14 O2 H7 110.2(14) . . ?
O1 C1 H10 109.5 . . ?
O1 C1 H9 109.5 . . ?
H10 C1 H9 109.5 . . ?
O1 C1 H1 109.5 . . ?
H10 C1 H1 109.5 . . ?
H9 C1 H1 109.5 . . ?
C3 C2 O1 124.05(12) . . ?
C3 C2 C21 120.40(13) . . ?
O1 C2 C21 115.54(13) . . ?
C2 C3 C4 118.96(13) . . ?
C2 C3 H8 120.5 . . ?
C4 C3 H8 120.5 . . ?
C5 C4 C3 121.83(13) . . ?
C5 C4 H13 119.1 . . ?
C3 C4 H13 119.1 . . ?
C4 C5 C22 117.68(12) . . ?
C4 C5 C6 120.50(13) . . ?
C22 C5 C6 121.82(12) . . ?
C7 C6 C20 118.33(12) . . ?
C7 C6 C5 120.77(12) . . ?
C20 C6 C5 120.86(12) . . ?
C6 C7 C13 121.44(12) . . ?
C6 C7 S1 117.43(10) . . ?
C13 C7 S1 121.02(10) . . ?
C23 C8 C9 119.22(13) . . ?
C23 C8 S1 119.96(11) . . ?
C9 C8 S1 120.62(12) . . ?
C10 C9 C8 120.00(14) . . ?
C10 C9 H5 120.0 . . ?
C8 C9 H5 120.0 . . ?
C9 C10 C11 121.42(14) . . ?
C9 C10 H4 119.3 . . ?
C11 C10 H4 119.3 . . ?
C24 C11 C10 117.91(14) . . ?
C24 C11 C12 120.94(15) . . ?
C10 C11 C12 121.14(14) . . ?
C11 C12 H2 109.5 . . ?
C11 C12 H20 109.5 . . ?
H2 C12 H20 109.5 . . ?
C11 C12 H3 109.5 . . ?
H2 C12 H3 109.5 . . ?
H20 C12 H3 109.5 . . ?
C14 C13 C7 120.09(13) . . ?
C14 C13 H6 120.0 . . ?
C7 C13 H6 120.0 . . ?
C13 C14 O2 122.71(13) . . ?
C13 C14 C15 121.25(13) . . ?
O2 C14 C15 116.03(12) . . ?
C16 C15 C14 121.95(13) . . ?
C16 C15 C20 119.70(13) . . ?
C14 C15 C20 118.32(12) . . ?
C17 C16 C15 121.02(13) . . ?
C17 C16 H17 119.5 . . ?
C15 C16 H17 119.5 . . ?
C16 C17 C18 119.90(13) . . ?
C16 C17 H16 120.0 . . ?
C18 C17 H16 120.0 . . ?
C19 C18 C17 120.36(13) . . ?
C19 C18 H15 119.8 . . ?
C17 C18 H15 119.8 . . ?
C18 C19 C20 121.62(13) . . ?
C18 C19 H14 119.2 . . ?
C20 C19 H14 119.2 . . ?
C19 C20 C15 117.36(12) . . ?
C19 C20 C6 122.24(12) . . ?
C15 C20 C6 120.33(12) . . ?
C22 C21 C2 119.77(13) . . ?
C22 C21 H12 120.1 . . ?
C2 C21 H12 120.1 . . ?
C21 C22 C5 121.33(13) . . ?
C21 C22 H11 119.3 . . ?
C5 C22 H11 119.3 . . ?
C8 C23 C24 120.24(14) . . ?
C8 C23 H18 119.9 . . ?
C24 C23 H18 119.9 . . ?
C23 C24 C11 121.19(15) . . ?
C23 C24 H19 119.4 . . ?
C11 C24 H19 119.4 . . ?

_refine_diff_density_max         0.304
_refine_diff_density_min         -0.282
_refine_diff_density_rms         0.054

_shelxl_version_number           2014/6



####################################################################### 
# 
# 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_210919_0m
_database_code_depnum_ccdc_archive 'CCDC 2114898'
loop_
_audit_author_name
_audit_author_address
'Sayaji More'
;National Tsing Hua University Taiwan
Taiwan
;
_audit_update_record             
;
2021-10-11 deposited with the CCDC.	2022-08-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C18 H16 O3'
_chemical_formula_weight         280.31

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'

_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                   8.5967(8)
_cell_length_b                   8.8188(8)
_cell_length_c                   11.0107(11)
_cell_angle_alpha                82.083(5)
_cell_angle_beta                 74.736(5)
_cell_angle_gamma                63.889(4)
_cell_volume                     722.89(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    4413
_cell_measurement_theta_min      2.5729
_cell_measurement_theta_max      25.9519

_exptl_crystal_description       lump
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.288
_exptl_crystal_F_000             296
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_exptl_absorpt_coefficient_mu    0.087
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6927
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   'SADABS V2014/4 (Bruker AXS Inc.)'
_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 APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.3333
_diffrn_reflns_number            11911
_diffrn_reflns_av_unetI/netI     0.0240
_diffrn_reflns_av_R_equivalents  0.0261
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         1.918
_diffrn_reflns_theta_max         26.442
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             2949
_reflns_number_gt                2404
_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 (Bruker AXS, 2010)'
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  SHELXTL
_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)+(0.0459P)²+0.1371P] 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         2949
_refine_ls_number_parameters     192
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0510
_refine_ls_R_factor_gt           0.0401
_refine_ls_wR_factor_ref         0.1046
_refine_ls_wR_factor_gt          0.0969
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_restrained_S_all      1.060
_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 0.27264(16) 1.07015(14) 0.51672(10) 0.0616(3) Uani 1 1 d . . . . .
O2 O 0.22236(14) 0.95378(12) -0.04288(9) 0.0510(3) Uani 1 1 d . . . . .
O3 O 0.34832(14) 0.45550(12) 0.21222(11) 0.0559(3) Uani 1 1 d . . . . .
C1 C 0.2987(3) 1.2209(2) 0.50613(19) 0.0776(6) Uani 1 1 d . . . . .
H1 H 0.4101 1.2053 0.4448 0.116 Uiso 1 1 calc R U . . .
H16 H 0.3048 1.2459 0.5883 0.116 Uiso 1 1 calc R U . . .
H3 H 0.1992 1.3150 0.4780 0.116 Uiso 1 1 calc R U . . .
C2 C 0.26712(18) 1.01086(17) 0.41033(13) 0.0442(3) Uani 1 1 d . . . . .
C3 C 0.2217(2) 0.86818(18) 0.44361(14) 0.0498(4) Uani 1 1 d . . . . .
H4 H 0.1602 0.8625 0.5283 0.060 Uiso 1 1 calc R U . . .
C4 C 0.25519(18) 0.74430(18) 0.37048(14) 0.0462(4) Uani 1 1 d . . . . .
H5 H 0.2083 0.6644 0.4056 0.055 Uiso 1 1 calc R U . . .
C5 C 0.36154(16) 0.72069(15) 0.23652(12) 0.0357(3) Uani 1 1 d . . . . .
C6 C 0.56249(16) 0.64878(15) 0.22800(11) 0.0331(3) Uani 1 1 d . . . . .
C7 C 0.64309(18) 0.50993(17) 0.30203(13) 0.0435(3) Uani 1 1 d . . . . .
H12 H 0.5726 0.4632 0.3615 0.052 Uiso 1 1 calc R U . . .
C8 C 0.8254(2) 0.43867(18) 0.29019(15) 0.0493(4) Uani 1 1 d . . . . .
H13 H 0.8790 0.3429 0.3411 0.059 Uiso 1 1 calc R U . . .
C9 C 0.92953(18) 0.50506(18) 0.20556(15) 0.0485(4) Uani 1 1 d . . . . .
H2 H 1.0546 0.4559 0.1976 0.058 Uiso 1 1 calc R U . . .
C10 C 0.29260(16) 0.88068(16) 0.15836(12) 0.0353(3) Uani 1 1 d . . . . .
C11 C 0.26571(17) 0.83449(17) 0.04625(13) 0.0399(3) Uani 1 1 d . . . . .
C12 C 0.2133(2) 0.9025(2) -0.15843(15) 0.0646(5) Uani 1 1 d . . . . .
H7 H 0.3273 0.8101 -0.1940 0.097 Uiso 1 1 calc R U . . .
H8 H 0.1879 0.9984 -0.2185 0.097 Uiso 1 1 calc R U . . .
H6 H 0.1185 0.8640 -0.1415 0.097 Uiso 1 1 calc R U . . .
C13 C 0.29044(17) 0.67126(18) 0.05071(14) 0.0446(3) Uani 1 1 d . . . . .
H9 H 0.2806 0.6164 -0.0135 0.054 Uiso 1 1 calc R U . . .
C14 C 0.33400(16) 0.59456(17) 0.16818(14) 0.0414(3) Uani 1 1 d . . . . .
C15 C 0.26661(17) 1.03534(16) 0.18418(13) 0.0384(3) Uani 1 1 d . . . . .
H10 H 0.2319 1.1209 0.1214 0.046 Uiso 1 1 calc R U . . .
C16 C 0.28518(18) 1.08654(16) 0.29569(13) 0.0415(3) Uani 1 1 d . . . . .
H11 H 0.3124 1.1813 0.2882 0.050 Uiso 1 1 calc R U . . .
C17 C 0.66881(18) 0.71445(18) 0.14357(13) 0.0440(3) Uani 1 1 d . . . . .
H15 H 0.6162 0.8100 0.0922 0.053 Uiso 1 1 calc R U . . .
C18 C 0.85067(19) 0.64326(19) 0.13265(15) 0.0514(4) Uani 1 1 d . . . . .
H14 H 0.9216 0.6905 0.0742 0.062 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
O1 C2 1.3666(17) . ?
O1 C1 1.427(2) . ?
O2 C11 1.3310(16) . ?
O2 C12 1.4392(18) . ?
O3 C14 1.2202(16) . ?
C1 H1 0.9800 . ?
C1 H16 0.9800 . ?
C1 H3 0.9800 . ?
C2 C16 1.3487(19) . ?
C2 C3 1.449(2) . ?
C3 C4 1.330(2) . ?
C3 H4 0.9500 . ?
C4 C5 1.5040(19) . ?
C4 H5 0.9500 . ?
C5 C10 1.5101(17) . ?
C5 C6 1.5369(17) . ?
C5 C14 1.5542(19) . ?
C6 C17 1.3802(18) . ?
C6 C7 1.3855(18) . ?
C7 C8 1.385(2) . ?
C7 H12 0.9500 . ?
C8 C9 1.373(2) . ?
C8 H13 0.9500 . ?
C9 C18 1.371(2) . ?
C9 H2 0.9500 . ?
C10 C15 1.3402(18) . ?
C10 C11 1.4543(19) . ?
C11 C13 1.3552(19) . ?
C12 H7 0.9800 . ?
C12 H8 0.9800 . ?
C12 H6 0.9800 . ?
C13 C14 1.436(2) . ?
C13 H9 0.9500 . ?
C15 C16 1.4340(19) . ?
C15 H10 0.9500 . ?
C16 H11 0.9500 . ?
C17 C18 1.3823(19) . ?
C17 H15 0.9500 . ?
C18 H14 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
C2 O1 C1 118.22(13) . . ?
C11 O2 C12 116.73(12) . . ?
O1 C1 H1 109.5 . . ?
O1 C1 H16 109.5 . . ?
H1 C1 H16 109.5 . . ?
O1 C1 H3 109.5 . . ?
H1 C1 H3 109.5 . . ?
H16 C1 H3 109.5 . . ?
C16 C2 O1 123.74(13) . . ?
C16 C2 C3 126.64(14) . . ?
O1 C2 C3 109.34(12) . . ?
C4 C3 C2 128.14(13) . . ?
C4 C3 H4 115.9 . . ?
C2 C3 H4 115.9 . . ?
C3 C4 C5 125.18(13) . . ?
C3 C4 H5 117.4 . . ?
C5 C4 H5 117.4 . . ?
C4 C5 C10 111.08(11) . . ?
C4 C5 C6 112.23(11) . . ?
C10 C5 C6 113.34(10) . . ?
C4 C5 C14 111.52(11) . . ?
C10 C5 C14 101.85(10) . . ?
C6 C5 C14 106.26(10) . . ?
C17 C6 C7 118.12(12) . . ?
C17 C6 C5 121.63(11) . . ?
C7 C6 C5 120.19(11) . . ?
C8 C7 C6 120.62(13) . . ?
C8 C7 H12 119.7 . . ?
C6 C7 H12 119.7 . . ?
C9 C8 C7 120.61(13) . . ?
C9 C8 H13 119.7 . . ?
C7 C8 H13 119.7 . . ?
C18 C9 C8 119.14(13) . . ?
C18 C9 H2 120.4 . . ?
C8 C9 H2 120.4 . . ?
C15 C10 C11 126.02(12) . . ?
C15 C10 C5 126.99(12) . . ?
C11 C10 C5 106.96(11) . . ?
O2 C11 C13 130.24(13) . . ?
O2 C11 C10 117.24(12) . . ?
C13 C11 C10 112.52(12) . . ?
O2 C12 H7 109.5 . . ?
O2 C12 H8 109.5 . . ?
H7 C12 H8 109.5 . . ?
O2 C12 H6 109.5 . . ?
H7 C12 H6 109.5 . . ?
H8 C12 H6 109.5 . . ?
C11 C13 C14 108.97(13) . . ?
C11 C13 H9 125.5 . . ?
C14 C13 H9 125.5 . . ?
O3 C14 C13 128.47(13) . . ?
O3 C14 C5 123.11(13) . . ?
C13 C14 C5 108.42(11) . . ?
C10 C15 C16 127.45(12) . . ?
C10 C15 H10 116.3 . . ?
C16 C15 H10 116.3 . . ?
C2 C16 C15 125.19(13) . . ?
C2 C16 H11 117.4 . . ?
C15 C16 H11 117.4 . . ?
C6 C17 C18 120.99(13) . . ?
C6 C17 H15 119.5 . . ?
C18 C17 H15 119.5 . . ?
C9 C18 C17 120.52(13) . . ?
C9 C18 H14 119.7 . . ?
C17 C18 H14 119.7 . . ?

_refine_diff_density_max         0.179
_refine_diff_density_min         -0.169
_refine_diff_density_rms         0.032

_shelxl_version_number           2014/6



####################################################################### 
# 
# 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_211216lt_auto
_database_code_depnum_ccdc_archive 'CCDC 2127169'
loop_
_audit_author_name
_audit_author_address
'Sayaji More'
;National Tsing Hua University Taiwan
Taiwan
;
_audit_update_record             
;
2021-12-08 deposited with the CCDC.	2022-08-16 downloaded from the CCDC.
;
_audit_creation_date             2021-12-08
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.11.18 svn.ra9532c28 for OlexSys, GUI svn.r6429)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H20 O2 S'
_chemical_formula_sum            'C24 H20 O2 S'
_chemical_formula_weight         372.46
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C96  H80  O8  S4  '
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   13.9643(3)
_cell_length_b                   10.0272(2)
_cell_length_c                   13.3690(3)
_cell_angle_alpha                90
_cell_angle_beta                 96.154(2)
_cell_angle_gamma                90
_cell_volume                     1861.18(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7764
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      72.3350
_cell_measurement_theta_min      5.4050
_shelx_estimated_absorpt_T_max   0.923
_shelx_estimated_absorpt_T_min   0.814
_exptl_absorpt_coefficient_mu    1.665
_exptl_absorpt_correction_T_max  0.993
_exptl_absorpt_correction_T_min  0.910
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.33a (Rigaku Oxford Diffraction, 2021)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.329
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             784
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -1 0 0.0296
0 1 0 0.0454
1 0 0 0.0241
-1 0 0 0.0250
1 0 -2 0.0582
1 -1 -2 0.0516
1 1 -2 0.0576
-1 -1 2 0.0405
-1 1 2 0.0537
-1 2 1 0.0434
2 -1 -1 0.0359
2 -1 0 0.0315
2 2 1 0.0414
-2 -2 -1 0.0407
1 0 1 0.0461
0 -1 2 0.0377

_exptl_crystal_size_max          0.129
_exptl_crystal_size_mid          0.075
_exptl_crystal_size_min          0.049
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.0097 -0.9989 -0.0009 -0.0079 -0.0064 0.1531
-0.0097 0.9989 0.0009 0.0079 0.0064 -0.1531
0.9994 0.0048 0.0004 -0.0289 -0.1069 -0.0059
-0.9994 -0.0048 -0.0004 0.0289 0.1069 0.0059
1.0027 0.0053 -1.9996 -0.2446 -0.0227 -0.0135
1.0123 -0.9936 -2.0005 -0.2525 -0.0291 0.1396
0.9930 1.0042 -1.9986 -0.2367 -0.0163 -0.1667
-0.9930 -1.0042 1.9986 0.2367 0.0163 0.1667
-1.0123 0.9936 2.0005 0.2525 0.0291 -0.1396
-1.0204 1.9927 1.0014 0.1525 0.0776 -0.2965
2.0101 -0.9890 -1.0001 -0.1735 -0.1781 0.1375
2.0085 -0.9893 -0.0001 -0.0656 -0.2203 0.1413
1.9778 2.0072 1.0027 0.0659 -0.2431 -0.3143
-1.9778 -2.0072 -1.0027 -0.0659 0.2431 0.3143
0.9978 0.0046 1.0004 0.0790 -0.1490 -0.0021
0.0064 -0.9993 1.9990 0.2079 -0.0907 0.1607

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0214
_diffrn_reflns_av_unetI/netI     0.0207
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            14032
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.064
_diffrn_reflns_theta_max         67.064
_diffrn_reflns_theta_min         3.183
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 150'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     73.00  98.00   0.50    1.56    --   78.57-119.00 -35.50   50
  2  ω     27.00  52.00   0.50    1.56    --   57.89-128.00-142.00   50
  3  ω     44.00  94.00   0.50    1.56    --   71.10-128.00-142.00  100
  4  ω     37.00  97.00   0.50    1.56    --   78.57-118.00-114.46  120
  5  ω     41.00  66.00   0.50    1.56    --   74.39-128.00-142.00   50
  6  ω     61.00  98.00   0.50    1.56    --   78.57-121.00-144.14   74
  7  ω     37.00  77.00   0.50    1.56    --   57.89  15.00-180.00   80
  8  ω     53.00 119.00   0.50    1.56    --   74.39  15.00  90.00  132
  9  ω   -100.00 -45.00   0.50    1.56    --  -60.74 -15.00   0.00  110
 10  ω   -108.00 -61.00   0.50    1.56    --  -73.75 -15.00  30.00   94
 11  ω   -105.00 -62.00   0.50    1.56    --  -60.74 -15.00  90.00   86
 12  ω   -117.00 -58.00   0.50    1.56    --  -73.75 -15.00 150.00  118
 13  ω    -91.00 -44.00   0.50    1.56    --  -60.74 -15.00 -60.00   94
 14  ω   -118.00 -57.00   0.50    1.56    --  -73.68 -15.00 -90.00  122
 15  ω    -94.00 -57.00   0.50    1.56    --  -73.75 -15.00-150.00   74
 16  ω    -83.00 -57.00   0.50    1.56    --  -60.74 -15.00-180.00   52
 17  ω    -69.00 -39.00   0.50    1.56    --  -78.57 116.00 -87.59   60
 18  ω    -73.00 -26.00   0.50    1.56    --  -60.74 125.00   0.00   94
 19  ω    -70.00 -45.00   0.50    1.56    --  -60.74 128.00 -67.00   50
 20  ω    -74.00 -48.00   0.50    1.56    --  -73.68 128.00 -67.00   52
 21  ω    -96.00 -45.00   0.50    1.56    --  -73.75 125.00-120.00  102
 22  ω    -98.00 -38.00   0.50    1.56    --  -78.57 120.00-150.48  120
 23  ω    -96.00 -54.00   0.50    1.56    --  -73.75 125.00-180.00   84
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix-Arc 150'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0289699000
_diffrn_orient_matrix_UB_12      0.0075265000
_diffrn_orient_matrix_UB_13      0.1078318000
_diffrn_orient_matrix_UB_21      -0.1069974000
_diffrn_orient_matrix_UB_22      0.0054269000
_diffrn_orient_matrix_UB_23      -0.0422920000
_diffrn_orient_matrix_UB_31      -0.0052045000
_diffrn_orient_matrix_UB_32      -0.1533619000
_diffrn_orient_matrix_UB_33      0.0037613000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2940
_reflns_number_total             3307
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.33a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.42.33a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.42.33a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.220
_refine_diff_density_min         -0.281
_refine_diff_density_rms         0.040
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     246
_refine_ls_number_reflns         3307
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0366
_refine_ls_R_factor_gt           0.0320
_refine_ls_restrained_S_all      1.072
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0426P)²+0.6441P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0821
_refine_ls_wR_factor_ref         0.0844
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C9(H9), C12(H12), C13(H13), C14(H14),
 C15(H15), C16(H16), C19(H19), C20(H20), C22(H22), C23(H23)
2.b Idealised Me refined as rotating group:
 C24(H24A,H24B,H24C), C26(H26A,H26B,H26C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.27421(10) 0.09586(13) 0.74215(10) 0.0200(3) Uani 1 1 d . . . . .
C2 C 0.23853(10) -0.03109(13) 0.69140(10) 0.0209(3) Uani 1 1 d . . . . .
H2 H 0.195422 -0.084595 0.724447 0.025 Uiso 1 1 calc R U . . .
C3 C 0.26322(10) -0.07424(14) 0.60275(10) 0.0219(3) Uani 1 1 d . . . . .
H3 H 0.240274 -0.159935 0.581471 0.026 Uiso 1 1 calc R U . . .
C4 C 0.32146(10) -0.00380(15) 0.53553(10) 0.0219(3) Uani 1 1 d . . . . .
C5 C 0.32742(10) 0.13007(14) 0.52424(10) 0.0230(3) Uani 1 1 d . . . . .
H5 H 0.366819 0.162125 0.475755 0.028 Uiso 1 1 calc R U . . .
C6 C 0.27899(10) 0.22790(14) 0.57963(10) 0.0224(3) Uani 1 1 d . . . . .
H6 H 0.264756 0.310936 0.547171 0.027 Uiso 1 1 calc R U . . .
C7 C 0.25181(10) 0.21370(14) 0.67274(10) 0.0206(3) Uani 1 1 d . . . . .
C8 C 0.19777(10) 0.31109(14) 0.72599(11) 0.0218(3) Uani 1 1 d . . . . .
C9 C 0.18048(10) 0.26534(14) 0.81789(11) 0.0234(3) Uani 1 1 d . . . . .
H9 H 0.149488 0.314503 0.865937 0.028 Uiso 1 1 calc R U . . .
C10 C 0.21629(10) 0.13051(14) 0.83171(10) 0.0216(3) Uani 1 1 d . . . . .
C11 C 0.38010(10) 0.08733(14) 0.78695(10) 0.0214(3) Uani 1 1 d . . . . .
C12 C 0.41591(11) -0.03134(15) 0.83022(11) 0.0272(3) Uani 1 1 d . . . . .
H12 H 0.376268 -0.108545 0.827289 0.033 Uiso 1 1 calc R U . . .
C13 C 0.50955(12) -0.03742(17) 0.87778(12) 0.0322(4) Uani 1 1 d . . . . .
H13 H 0.533591 -0.118945 0.906689 0.039 Uiso 1 1 calc R U . . .
C14 C 0.56763(11) 0.07429(18) 0.88316(11) 0.0326(4) Uani 1 1 d . . . . .
H14 H 0.631485 0.069876 0.915619 0.039 Uiso 1 1 calc R U . . .
C15 C 0.53224(11) 0.19254(17) 0.84101(11) 0.0305(4) Uani 1 1 d . . . . .
H15 H 0.571832 0.269807 0.844908 0.037 Uiso 1 1 calc R U . . .
C16 C 0.43880(10) 0.19915(15) 0.79281(10) 0.0247(3) Uani 1 1 d . . . . .
H16 H 0.415186 0.280815 0.763771 0.030 Uiso 1 1 calc R U . . .
C18 C 0.11911(10) 0.55265(14) 0.76681(11) 0.0236(3) Uani 1 1 d . . . . .
C19 C 0.17310(11) 0.65848(14) 0.80871(11) 0.0262(3) Uani 1 1 d . . . . .
H19 H 0.233133 0.679542 0.785225 0.031 Uiso 1 1 calc R U . . .
C20 C 0.13978(11) 0.73401(15) 0.88501(11) 0.0267(3) Uani 1 1 d . . . . .
H20 H 0.176671 0.807621 0.912238 0.032 Uiso 1 1 calc R U . . .
C21 C 0.05305(11) 0.70310(15) 0.92196(11) 0.0254(3) Uani 1 1 d . . . . .
C22 C -0.00072(11) 0.59689(16) 0.87860(12) 0.0294(3) Uani 1 1 d . . . . .
H22 H -0.060134 0.574532 0.902957 0.035 Uiso 1 1 calc R U . . .
C23 C 0.03066(11) 0.52306(16) 0.80058(12) 0.0288(3) Uani 1 1 d . . . . .
H23 H -0.007958 0.452833 0.770433 0.035 Uiso 1 1 calc R U . . .
C24 C 0.01980(12) 0.78108(16) 1.00809(12) 0.0332(4) Uani 1 1 d . . . . .
H24A H -0.050641 0.787383 0.999636 0.050 Uiso 1 1 calc R U . . .
H24B H 0.047580 0.870883 1.009075 0.050 Uiso 1 1 calc R U . . .
H24C H 0.040805 0.735736 1.071600 0.050 Uiso 1 1 calc R U . . .
C26 C 0.40934(12) -0.04265(16) 0.39354(11) 0.0308(4) Uani 1 1 d . . . . .
H26A H 0.361610 0.003922 0.347008 0.046 Uiso 1 1 calc R U . . .
H26B H 0.437069 -0.116660 0.358402 0.046 Uiso 1 1 calc R U . . .
H26C H 0.460541 0.019611 0.418378 0.046 Uiso 1 1 calc R U . . .
O25 O 0.36363(7) -0.09365(10) 0.47677(7) 0.0263(2) Uani 1 1 d . . . . .
O27 O 0.20477(8) 0.05317(10) 0.89996(7) 0.0269(2) Uani 1 1 d . . . . .
S17 S 0.16374(3) 0.46150(3) 0.66756(3) 0.02673(12) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.5022(19) . ?
C1 C7 1.5142(18) . ?
C1 C10 1.5544(18) . ?
C1 C11 1.5370(19) . ?
C2 H2 0.9500 . ?
C2 C3 1.341(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.458(2) . ?
C4 C5 1.354(2) . ?
C4 O25 1.3692(16) . ?
C5 H5 0.9500 . ?
C5 C6 1.4407(19) . ?
C6 H6 0.9500 . ?
C6 C7 1.3473(19) . ?
C7 C8 1.4646(19) . ?
C8 C9 1.357(2) . ?
C8 S17 1.7409(14) . ?
C9 H9 0.9500 . ?
C9 C10 1.446(2) . ?
C10 O27 1.2212(17) . ?
C11 C12 1.392(2) . ?
C11 C16 1.386(2) . ?
C12 H12 0.9500 . ?
C12 C13 1.393(2) . ?
C13 H13 0.9500 . ?
C13 C14 1.380(2) . ?
C14 H14 0.9500 . ?
C14 C15 1.381(2) . ?
C15 H15 0.9500 . ?
C15 C16 1.394(2) . ?
C16 H16 0.9500 . ?
C18 C19 1.385(2) . ?
C18 C23 1.392(2) . ?
C18 S17 1.7781(15) . ?
C19 H19 0.9500 . ?
C19 C20 1.390(2) . ?
C20 H20 0.9500 . ?
C20 C21 1.391(2) . ?
C21 C22 1.393(2) . ?
C21 C24 1.506(2) . ?
C22 H22 0.9500 . ?
C22 C23 1.388(2) . ?
C23 H23 0.9500 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C26 O25 1.4349(17) . ?

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
C2 C1 C7 110.35(11) . . ?
C2 C1 C10 111.26(11) . . ?
C2 C1 C11 112.80(11) . . ?
C7 C1 C10 101.96(11) . . ?
C7 C1 C11 114.15(11) . . ?
C11 C1 C10 105.69(10) . . ?
C1 C2 H2 117.7 . . ?
C3 C2 C1 124.64(13) . . ?
C3 C2 H2 117.7 . . ?
C2 C3 H3 116.5 . . ?
C2 C3 C4 127.00(13) . . ?
C4 C3 H3 116.5 . . ?
C5 C4 C3 126.44(13) . . ?
C5 C4 O25 123.56(13) . . ?
O25 C4 C3 109.74(12) . . ?
C4 C5 H5 117.3 . . ?
C4 C5 C6 125.43(13) . . ?
C6 C5 H5 117.3 . . ?
C5 C6 H6 116.7 . . ?
C7 C6 C5 126.67(13) . . ?
C7 C6 H6 116.7 . . ?
C6 C7 C1 126.06(13) . . ?
C6 C7 C8 126.12(13) . . ?
C8 C7 C1 107.80(11) . . ?
C7 C8 S17 119.32(10) . . ?
C9 C8 C7 111.45(12) . . ?
C9 C8 S17 129.23(11) . . ?
C8 C9 H9 125.1 . . ?
C8 C9 C10 109.81(12) . . ?
C10 C9 H9 125.1 . . ?
C9 C10 C1 108.17(11) . . ?
O27 C10 C1 123.69(12) . . ?
O27 C10 C9 128.14(13) . . ?
C12 C11 C1 119.81(13) . . ?
C16 C11 C1 121.02(13) . . ?
C16 C11 C12 118.94(13) . . ?
C11 C12 H12 119.8 . . ?
C11 C12 C13 120.32(14) . . ?
C13 C12 H12 119.8 . . ?
C12 C13 H13 119.8 . . ?
C14 C13 C12 120.40(15) . . ?
C14 C13 H13 119.8 . . ?
C13 C14 H14 120.2 . . ?
C13 C14 C15 119.53(14) . . ?
C15 C14 H14 120.2 . . ?
C14 C15 H15 119.8 . . ?
C14 C15 C16 120.38(15) . . ?
C16 C15 H15 119.8 . . ?
C11 C16 C15 120.42(14) . . ?
C11 C16 H16 119.8 . . ?
C15 C16 H16 119.8 . . ?
C19 C18 C23 119.72(14) . . ?
C19 C18 S17 118.47(11) . . ?
C23 C18 S17 121.78(12) . . ?
C18 C19 H19 119.9 . . ?
C18 C19 C20 120.25(14) . . ?
C20 C19 H19 119.9 . . ?
C19 C20 H20 119.6 . . ?
C19 C20 C21 120.79(14) . . ?
C21 C20 H20 119.6 . . ?
C20 C21 C22 118.26(14) . . ?
C20 C21 C24 120.49(14) . . ?
C22 C21 C24 121.23(14) . . ?
C21 C22 H22 119.3 . . ?
C23 C22 C21 121.40(14) . . ?
C23 C22 H22 119.3 . . ?
C18 C23 H23 120.2 . . ?
C22 C23 C18 119.52(14) . . ?
C22 C23 H23 120.2 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
O25 C26 H26A 109.5 . . ?
O25 C26 H26B 109.5 . . ?
O25 C26 H26C 109.5 . . ?
C4 O25 C26 117.70(11) . . ?
C8 S17 C18 102.19(7) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 C2 C3 C4 -5.4(2) . . . . ?
C1 C7 C8 C9 -2.68(16) . . . . ?
C1 C7 C8 S17 178.16(10) . . . . ?
C1 C11 C12 C13 -175.14(13) . . . . ?
C1 C11 C16 C15 174.70(12) . . . . ?
C2 C1 C7 C6 -56.38(18) . . . . ?
C2 C1 C7 C8 125.24(12) . . . . ?
C2 C1 C10 C9 -126.59(12) . . . . ?
C2 C1 C10 O27 53.09(18) . . . . ?
C2 C1 C11 C12 -36.59(17) . . . . ?
C2 C1 C11 C16 148.94(12) . . . . ?
C2 C3 C4 C5 -30.4(2) . . . . ?
C2 C3 C4 O25 155.36(14) . . . . ?
C3 C4 C5 C6 2.1(2) . . . . ?
C3 C4 O25 C26 168.87(12) . . . . ?
C4 C5 C6 C7 27.3(2) . . . . ?
C5 C4 O25 C26 -5.6(2) . . . . ?
C5 C6 C7 C1 5.6(2) . . . . ?
C5 C6 C7 C8 -176.30(14) . . . . ?
C6 C7 C8 C9 178.94(14) . . . . ?
C6 C7 C8 S17 -0.2(2) . . . . ?
C7 C1 C2 C3 55.97(18) . . . . ?
C7 C1 C10 C9 -8.96(14) . . . . ?
C7 C1 C10 O27 170.72(13) . . . . ?
C7 C1 C11 C12 -163.59(12) . . . . ?
C7 C1 C11 C16 21.94(17) . . . . ?
C7 C8 C9 C10 -3.39(17) . . . . ?
C7 C8 S17 C18 -171.16(11) . . . . ?
C8 C9 C10 C1 7.96(16) . . . . ?
C8 C9 C10 O27 -171.70(14) . . . . ?
C9 C8 S17 C18 9.85(15) . . . . ?
C10 C1 C2 C3 168.40(13) . . . . ?
C10 C1 C7 C6 -174.66(13) . . . . ?
C10 C1 C7 C8 6.95(14) . . . . ?
C10 C1 C11 C12 85.19(15) . . . . ?
C10 C1 C11 C16 -89.28(14) . . . . ?
C11 C1 C2 C3 -73.02(17) . . . . ?
C11 C1 C7 C6 71.88(18) . . . . ?
C11 C1 C7 C8 -106.50(13) . . . . ?
C11 C1 C10 C9 110.64(12) . . . . ?
C11 C1 C10 O27 -69.67(16) . . . . ?
C11 C12 C13 C14 0.5(2) . . . . ?
C12 C11 C16 C15 0.2(2) . . . . ?
C12 C13 C14 C15 0.0(2) . . . . ?
C13 C14 C15 C16 -0.4(2) . . . . ?
C14 C15 C16 C11 0.3(2) . . . . ?
C16 C11 C12 C13 -0.6(2) . . . . ?
C18 C19 C20 C21 1.4(2) . . . . ?
C19 C18 C23 C22 -2.5(2) . . . . ?
C19 C18 S17 C8 108.39(12) . . . . ?
C19 C20 C21 C22 -1.8(2) . . . . ?
C19 C20 C21 C24 176.95(13) . . . . ?
C20 C21 C22 C23 0.0(2) . . . . ?
C21 C22 C23 C18 2.1(2) . . . . ?
C23 C18 C19 C20 0.8(2) . . . . ?
C23 C18 S17 C8 -73.76(14) . . . . ?
C24 C21 C22 C23 -178.67(14) . . . . ?
O25 C4 C5 C6 175.56(13) . . . . ?
S17 C8 C9 C10 175.66(11) . . . . ?
S17 C18 C19 C20 178.65(11) . . . . ?
S17 C18 C23 C22 179.73(12) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.443
_oxdiff_exptl_absorpt_empirical_full_min 0.618
####################################################################### 
# 
# 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_210903LT_0m_a
_audit_block_doi                 10.5517/ccdc.csd.cc28rpj8
_database_code_depnum_ccdc_archive 'CCDC 2108140'
loop_
_audit_author_name
_audit_author_address
'Vikas Sadaphal'
;National Tsing Hua University
Taiwan
;
_audit_update_record             
;
2021-09-07 deposited with the CCDC.	2022-08-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C25 H22 O3 S'
_chemical_formula_weight         402.48

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                   18.1663(11)
_cell_length_b                   15.0546(9)
_cell_length_c                   22.1448(14)
_cell_angle_alpha                90
_cell_angle_beta                 98.161(2)
_cell_angle_gamma                90
_cell_volume                     5995.0(6)
_cell_formula_units_Z            12
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9861
_cell_measurement_theta_min      2.7059
_cell_measurement_theta_max      26.3843

_exptl_crystal_description       tabular
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.338
_exptl_crystal_F_000             2544
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.06
_exptl_absorpt_coefficient_mu    0.186
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6982
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   'SADABS V2014/4 (Bruker AXS Inc.)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.3333
_diffrn_reflns_number            53102
_diffrn_reflns_av_unetI/netI     0.0359
_diffrn_reflns_av_R_equivalents  0.0378
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.132
_diffrn_reflns_theta_max         26.673
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             12370
_reflns_number_gt                9753
_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 (Bruker AXS, 2010)'
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  SHELXTL
_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)+(0.0467P)²+2.1794P] 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         12370
_refine_ls_number_parameters     796
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0560
_refine_ls_R_factor_gt           0.0388
_refine_ls_wR_factor_ref         0.1022
_refine_ls_wR_factor_gt          0.0930
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.030
_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 0.25250(2) 0.17195(3) 0.49299(2) 0.01947(10) Uani 1 1 d . . . . .
S2 S 0.92161(2) 0.17738(3) 0.49603(2) 0.01828(10) Uani 1 1 d . . . . .
S3 S 0.40272(2) 0.78748(3) 0.51343(2) 0.01925(10) Uani 1 1 d . . . . .
O1 O 0.09671(6) 0.22968(8) 0.28179(5) 0.0208(3) Uani 1 1 d . . . . .
H1 H 0.1316 0.2001 0.2707 0.031 Uiso 1 1 calc R U . . .
O2 O 0.38875(6) -0.08898(7) 0.34240(5) 0.0215(3) Uani 1 1 d . . . . .
O3 O 0.19802(6) 0.35981(7) 0.72169(5) 0.0168(2) Uani 1 1 d . . . . .
O4 O 0.77811(6) 0.24201(8) 0.28171(5) 0.0222(3) Uani 1 1 d . . . . .
H4 H 0.8100 0.2058 0.2727 0.033 Uiso 1 1 calc R U . . .
O5 O 1.01368(7) -0.12293(8) 0.35114(6) 0.0294(3) Uani 1 1 d . . . . .
O6 O 0.86975(6) 0.37091(7) 0.72291(5) 0.0151(2) Uani 1 1 d . . . . .
O7 O 0.56339(6) 0.74882(8) 0.72370(5) 0.0231(3) Uani 1 1 d . . . . .
H7 H 0.5294 0.7814 0.7334 0.035 Uiso 1 1 calc R U . . .
O8 O 0.46773(6) 0.64025(7) 0.28152(5) 0.0162(2) Uani 1 1 d . . . . .
O9 O 0.34928(6) 1.12596(7) 0.63547(6) 0.0254(3) Uani 1 1 d . . . . .
C1 C 0.11237(9) 0.24745(10) 0.34273(7) 0.0147(3) Uani 1 1 d . . . . .
C2 C 0.06444(9) 0.30947(10) 0.36649(7) 0.0144(3) Uani 1 1 d . . . . .
C3 C 0.00307(9) 0.34812(10) 0.32914(7) 0.0163(3) Uani 1 1 d . . . . .
H3 H -0.0064 0.3327 0.2871 0.020 Uiso 1 1 calc R U . . .
C4 C -0.04300(9) 0.40735(10) 0.35236(7) 0.0166(3) Uani 1 1 d . . . . .
C5 C -0.02665(9) 0.43116(10) 0.41439(7) 0.0175(3) Uani 1 1 d . . . . .
H5 H -0.0577 0.4727 0.4309 0.021 Uiso 1 1 calc R U . . .
C6 C 0.03293(9) 0.39582(10) 0.45145(7) 0.0158(3) Uani 1 1 d . . . . .
H6 H 0.0430 0.4144 0.4928 0.019 Uiso 1 1 calc R U . . .
C7 C 0.07995(9) 0.33192(10) 0.42926(7) 0.0139(3) Uani 1 1 d . . . . .
C8 C 0.13991(8) 0.29049(10) 0.46779(7) 0.0134(3) Uani 1 1 d . . . . .
C9 C 0.18288(8) 0.22872(10) 0.44263(7) 0.0138(3) Uani 1 1 d . . . . .
C10 C 0.16993(9) 0.20860(10) 0.37972(7) 0.0149(3) Uani 1 1 d . . . . .
H10 H 0.2015 0.1678 0.3630 0.018 Uiso 1 1 calc R U . . .
C11 C -0.10975(9) 0.44757(11) 0.31366(8) 0.0232(4) Uani 1 1 d . . . . .
H11A H -0.0943 0.5003 0.2927 0.035 Uiso 1 1 calc R U . . .
H11B H -0.1468 0.4645 0.3397 0.035 Uiso 1 1 calc R U . . .
H11C H -0.1315 0.4040 0.2834 0.035 Uiso 1 1 calc R U . . .
C12 C 0.28890(8) 0.09286(10) 0.44554(7) 0.0147(3) Uani 1 1 d . . . . .
C13 C 0.26057(9) 0.00723(10) 0.43941(7) 0.0176(3) Uani 1 1 d . . . . .
H13 H 0.2189 -0.0083 0.4587 0.021 Uiso 1 1 calc R U . . .
C14 C 0.29234(9) -0.05613(10) 0.40538(7) 0.0174(3) Uani 1 1 d . . . . .
H14 H 0.2728 -0.1147 0.4017 0.021 Uiso 1 1 calc R U . . .
C15 C 0.35278(9) -0.03298(10) 0.37693(7) 0.0166(3) Uani 1 1 d . . . . .
C16 C 0.38106(9) 0.05315(10) 0.38234(7) 0.0172(3) Uani 1 1 d . . . . .
H16 H 0.4219 0.0692 0.3622 0.021 Uiso 1 1 calc R U . . .
C17 C 0.34985(9) 0.11506(10) 0.41690(7) 0.0172(3) Uani 1 1 d . . . . .
H17 H 0.3701 0.1733 0.4212 0.021 Uiso 1 1 calc R U . . .
C18 C 0.15471(8) 0.31182(10) 0.53437(7) 0.0134(3) Uani 1 1 d . . . . .
C19 C 0.21849(9) 0.35754(10) 0.55863(7) 0.0181(3) Uani 1 1 d . . . . .
H19 H 0.2520 0.3769 0.5321 0.022 Uiso 1 1 calc R U . . .
C20 C 0.23472(9) 0.37579(10) 0.62049(7) 0.0167(3) Uani 1 1 d . . . . .
H20 H 0.2785 0.4076 0.6360 0.020 Uiso 1 1 calc R U . . .
C21 C 0.18627(8) 0.34710(9) 0.65941(7) 0.0130(3) Uani 1 1 d . . . . .
C22 C 0.12132(8) 0.30202(10) 0.63618(7) 0.0144(3) Uani 1 1 d . . . . .
H22 H 0.0878 0.2830 0.6628 0.017 Uiso 1 1 calc R U . . .
C23 C 0.10590(8) 0.28505(10) 0.57441(7) 0.0143(3) Uani 1 1 d . . . . .
H23 H 0.0614 0.2547 0.5588 0.017 Uiso 1 1 calc R U . . .
C24 C 0.36494(11) -0.17944(10) 0.33876(8) 0.0255(4) Uani 1 1 d . . . . .
H24A H 0.3720 -0.2057 0.3797 0.038 Uiso 1 1 calc R U . . .
H24B H 0.3943 -0.2126 0.3125 0.038 Uiso 1 1 calc R U . . .
H24C H 0.3122 -0.1821 0.3216 0.038 Uiso 1 1 calc R U . . .
C25 C 0.26407(9) 0.40634(12) 0.74703(8) 0.0241(4) Uani 1 1 d . . . . .
H25A H 0.3079 0.3720 0.7399 0.036 Uiso 1 1 calc R U . . .
H25B H 0.2643 0.4142 0.7910 0.036 Uiso 1 1 calc R U . . .
H25C H 0.2652 0.4646 0.7275 0.036 Uiso 1 1 calc R U . . .
C26 C 0.79042(9) 0.25845(10) 0.34314(7) 0.0155(3) Uani 1 1 d . . . . .
C27 C 0.74150(9) 0.32034(10) 0.36549(7) 0.0148(3) Uani 1 1 d . . . . .
C28 C 0.68144(9) 0.35814(10) 0.32630(7) 0.0163(3) Uani 1 1 d . . . . .
H28 H 0.6742 0.3423 0.2844 0.020 Uiso 1 1 calc R U . . .
C29 C 0.63349(9) 0.41706(10) 0.34725(7) 0.0171(3) Uani 1 1 d . . . . .
C30 C 0.64716(9) 0.44215(10) 0.40926(7) 0.0158(3) Uani 1 1 d . . . . .
H30 H 0.6152 0.4842 0.4243 0.019 Uiso 1 1 calc R U . . .
C31 C 0.70523(9) 0.40751(10) 0.44830(7) 0.0149(3) Uani 1 1 d . . . . .
H31 H 0.7131 0.4266 0.4896 0.018 Uiso 1 1 calc R U . . .
C32 C 0.75410(8) 0.34341(9) 0.42833(7) 0.0134(3) Uani 1 1 d . . . . .
C33 C 0.81214(8) 0.30118(10) 0.46867(7) 0.0134(3) Uani 1 1 d . . . . .
C34 C 0.85536(8) 0.23772(10) 0.44478(7) 0.0136(3) Uani 1 1 d . . . . .
C35 C 0.84576(9) 0.21856(10) 0.38169(7) 0.0150(3) Uani 1 1 d . . . . .
H35 H 0.8781 0.1776 0.3660 0.018 Uiso 1 1 calc R U . . .
C36 C 0.56826(10) 0.45519(11) 0.30589(8) 0.0237(4) Uani 1 1 d . . . . .
H36A H 0.5767 0.5186 0.2996 0.036 Uiso 1 1 calc R U . . .
H36B H 0.5229 0.4474 0.3246 0.036 Uiso 1 1 calc R U . . .
H36C H 0.5627 0.4244 0.2665 0.036 Uiso 1 1 calc R U . . .
C37 C 0.94869(9) 0.08985(10) 0.45030(7) 0.0150(3) Uani 1 1 d . . . . .
C38 C 0.90212(9) 0.01732(11) 0.43414(8) 0.0197(4) Uani 1 1 d . . . . .
H38 H 0.8542 0.0155 0.4465 0.024 Uiso 1 1 calc R U . . .
C39 C 0.92504(9) -0.05148(11) 0.40054(8) 0.0224(4) Uani 1 1 d . . . . .
H39 H 0.8924 -0.0997 0.3888 0.027 Uiso 1 1 calc R U . . .
C40 C 0.99590(9) -0.05082(10) 0.38361(7) 0.0196(4) Uani 1 1 d . . . . .
C41 C 1.04320(9) 0.02030(10) 0.39996(7) 0.0184(3) Uani 1 1 d . . . . .
H41 H 1.0918 0.0210 0.3888 0.022 Uiso 1 1 calc R U . . .
C42 C 1.01881(9) 0.09055(10) 0.43280(7) 0.0166(3) Uani 1 1 d . . . . .
H42 H 1.0508 0.1398 0.4434 0.020 Uiso 1 1 calc R U . . .
C43 C 0.82626(8) 0.32365(10) 0.53502(7) 0.0136(3) Uani 1 1 d . . . . .
C44 C 0.89455(9) 0.35838(10) 0.56070(7) 0.0176(3) Uani 1 1 d . . . . .
H44 H 0.9309 0.3703 0.5349 0.021 Uiso 1 1 calc R U . . .
C45 C 0.91144(9) 0.37619(10) 0.62258(7) 0.0165(3) Uani 1 1 d . . . . .
H45 H 0.9587 0.3995 0.6388 0.020 Uiso 1 1 calc R U . . .
C46 C 0.85840(9) 0.35947(9) 0.66044(7) 0.0127(3) Uani 1 1 d . . . . .
C47 C 0.78850(8) 0.32778(10) 0.63571(7) 0.0142(3) Uani 1 1 d . . . . .
H47 H 0.7514 0.3185 0.6613 0.017 Uiso 1 1 calc R U . . .
C48 C 0.77302(9) 0.30982(10) 0.57402(7) 0.0144(3) Uani 1 1 d . . . . .
H48 H 0.7253 0.2877 0.5578 0.017 Uiso 1 1 calc R U . . .
C49 C 1.08930(11) -0.13183(12) 0.34206(9) 0.0320(5) Uani 1 1 d . . . . .
H49A H 1.1042 -0.0796 0.3203 0.048 Uiso 1 1 calc R U . . .
H49B H 1.0950 -0.1853 0.3179 0.048 Uiso 1 1 calc R U . . .
H49C H 1.1208 -0.1367 0.3817 0.048 Uiso 1 1 calc R U . . .
C50 C 0.93861(9) 0.41059(11) 0.74949(8) 0.0213(4) Uani 1 1 d . . . . .
H50A H 0.9799 0.3709 0.7439 0.032 Uiso 1 1 calc R U . . .
H50B H 0.9378 0.4203 0.7932 0.032 Uiso 1 1 calc R U . . .
H50C H 0.9451 0.4676 0.7295 0.032 Uiso 1 1 calc R U . . .
C51 C 0.54913(9) 0.72939(10) 0.66291(7) 0.0151(3) Uani 1 1 d . . . . .
C52 C 0.48862(9) 0.76035(10) 0.62553(7) 0.0144(3) Uani 1 1 d . . . . .
H52 H 0.4529 0.7957 0.6419 0.017 Uiso 1 1 calc R U . . .
C53 C 0.47854(8) 0.74034(10) 0.56256(7) 0.0140(3) Uani 1 1 d . . . . .
C54 C 0.52688(8) 0.68493(9) 0.53764(7) 0.0134(3) Uani 1 1 d . . . . .
C55 C 0.59001(8) 0.65093(9) 0.57672(7) 0.0131(3) Uani 1 1 d . . . . .
C56 C 0.64454(8) 0.59679(9) 0.55476(7) 0.0142(3) Uani 1 1 d . . . . .
H56 H 0.6373 0.5786 0.5133 0.017 Uiso 1 1 calc R U . . .
C57 C 0.70740(9) 0.57028(10) 0.59209(7) 0.0154(3) Uani 1 1 d . . . . .
H57 H 0.7429 0.5343 0.5759 0.018 Uiso 1 1 calc R U . . .
C58 C 0.72055(9) 0.59525(10) 0.65409(7) 0.0167(3) Uani 1 1 d . . . . .
C59 C 0.66776(9) 0.64587(10) 0.67680(7) 0.0170(3) Uani 1 1 d . . . . .
H59 H 0.6754 0.6621 0.7187 0.020 Uiso 1 1 calc R U . . .
C60 C 0.60257(9) 0.67427(10) 0.63948(7) 0.0141(3) Uani 1 1 d . . . . .
C61 C 0.51443(8) 0.66564(9) 0.47089(7) 0.0129(3) Uani 1 1 d . . . . .
C62 C 0.45617(9) 0.61166(10) 0.44536(7) 0.0160(3) Uani 1 1 d . . . . .
H62 H 0.4271 0.5819 0.4715 0.019 Uiso 1 1 calc R U . . .
C63 C 0.43919(9) 0.59989(10) 0.38271(7) 0.0152(3) Uani 1 1 d . . . . .
H63 H 0.3992 0.5625 0.3663 0.018 Uiso 1 1 calc R U . . .
C64 C 0.48149(8) 0.64359(10) 0.34449(7) 0.0130(3) Uani 1 1 d . . . . .
C65 C 0.54143(9) 0.69603(10) 0.36890(7) 0.0163(3) Uani 1 1 d . . . . .
H65 H 0.5711 0.7247 0.3427 0.020 Uiso 1 1 calc R U . . .
C66 C 0.55783(9) 0.70640(10) 0.43130(7) 0.0155(3) Uani 1 1 d . . . . .
H66 H 0.5992 0.7418 0.4477 0.019 Uiso 1 1 calc R U . . .
C67 C 0.38582(8) 0.88702(10) 0.55204(7) 0.0146(3) Uani 1 1 d . . . . .
C68 C 0.43637(9) 0.95689(10) 0.55464(8) 0.0191(4) Uani 1 1 d . . . . .
H68 H 0.4805 0.9504 0.5366 0.023 Uiso 1 1 calc R U . . .
C69 C 0.42304(9) 1.03535(11) 0.58313(8) 0.0212(4) Uani 1 1 d . . . . .
H69 H 0.4583 1.0822 0.5855 0.025 Uiso 1 1 calc R U . . .
C70 C 0.35767(9) 1.04572(10) 0.60843(7) 0.0176(3) Uani 1 1 d . . . . .
C71 C 0.30642(9) 0.97680(10) 0.60558(7) 0.0172(3) Uani 1 1 d . . . . .
H71 H 0.2617 0.9840 0.6226 0.021 Uiso 1 1 calc R U . . .
C72 C 0.32099(9) 0.89723(10) 0.57769(7) 0.0160(3) Uani 1 1 d . . . . .
H72 H 0.2864 0.8497 0.5762 0.019 Uiso 1 1 calc R U . . .
C73 C 0.79074(9) 0.56638(11) 0.69402(8) 0.0213(4) Uani 1 1 d . . . . .
H73A H 0.8061 0.6125 0.7244 0.032 Uiso 1 1 calc R U . . .
H73B H 0.8302 0.5570 0.6688 0.032 Uiso 1 1 calc R U . . .
H73C H 0.7815 0.5108 0.7148 0.032 Uiso 1 1 calc R U . . .
C74 C 0.40533(9) 0.58908(11) 0.25418(8) 0.0218(4) Uani 1 1 d . . . . .
H74A H 0.4109 0.5275 0.2685 0.033 Uiso 1 1 calc R U . . .
H74B H 0.4029 0.5905 0.2097 0.033 Uiso 1 1 calc R U . . .
H74C H 0.3595 0.6142 0.2657 0.033 Uiso 1 1 calc R U . . .
C75 C 0.27990(10) 1.14288(12) 0.65602(8) 0.0263(4) Uani 1 1 d . . . . .
H75A H 0.2401 1.1414 0.6212 0.039 Uiso 1 1 calc R U . . .
H75B H 0.2812 1.2015 0.6753 0.039 Uiso 1 1 calc R U . . .
H75C H 0.2706 1.0974 0.6857 0.039 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 C12 1.7767(16) . ?
S1 C9 1.7813(16) . ?
S2 C37 1.7735(16) . ?
S2 C34 1.7815(15) . ?
S3 C67 1.7736(16) . ?
S3 C53 1.7773(16) . ?
O1 C1 1.3654(18) . ?
O1 H1 0.8400 . ?
O2 C15 1.3654(19) . ?
O2 C24 1.4276(19) . ?
O3 C21 1.3787(18) . ?
O3 C25 1.4332(18) . ?
O4 C26 1.3695(18) . ?
O4 H4 0.8400 . ?
O5 C40 1.3660(19) . ?
O5 C49 1.423(2) . ?
O6 C46 1.3801(18) . ?
O6 C50 1.4350(18) . ?
O7 C51 1.3660(18) . ?
O7 H7 0.8400 . ?
O8 C64 1.3824(18) . ?
O8 C74 1.4317(18) . ?
O9 C70 1.3663(19) . ?
O9 C75 1.423(2) . ?
C1 C10 1.365(2) . ?
C1 C2 1.427(2) . ?
C2 C3 1.416(2) . ?
C2 C7 1.419(2) . ?
C3 C4 1.372(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.410(2) . ?
C4 C11 1.509(2) . ?
C5 C6 1.370(2) . ?
C5 H5 0.9500 . ?
C6 C7 1.420(2) . ?
C6 H6 0.9500 . ?
C7 C8 1.428(2) . ?
C8 C9 1.381(2) . ?
C8 C18 1.496(2) . ?
C9 C10 1.412(2) . ?
C10 H10 0.9500 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.388(2) . ?
C12 C17 1.393(2) . ?
C13 C14 1.391(2) . ?
C13 H13 0.9500 . ?
C14 C15 1.386(2) . ?
C14 H14 0.9500 . ?
C15 C16 1.394(2) . ?
C16 C17 1.378(2) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 C19 1.389(2) . ?
C18 C23 1.399(2) . ?
C19 C20 1.387(2) . ?
C19 H19 0.9500 . ?
C20 C21 1.385(2) . ?
C20 H20 0.9500 . ?
C21 C22 1.395(2) . ?
C22 C23 1.381(2) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C35 1.362(2) . ?
C26 C27 1.424(2) . ?
C27 C28 1.414(2) . ?
C27 C32 1.421(2) . ?
C28 C29 1.370(2) . ?
C28 H28 0.9500 . ?
C29 C30 1.412(2) . ?
C29 C36 1.505(2) . ?
C30 C31 1.369(2) . ?
C30 H30 0.9500 . ?
C31 C32 1.424(2) . ?
C31 H31 0.9500 . ?
C32 C33 1.431(2) . ?
C33 C34 1.388(2) . ?
C33 C43 1.494(2) . ?
C34 C35 1.413(2) . ?
C35 H35 0.9500 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C42 1.383(2) . ?
C37 C38 1.396(2) . ?
C38 C39 1.374(2) . ?
C38 H38 0.9500 . ?
C39 C40 1.391(2) . ?
C39 H39 0.9500 . ?
C40 C41 1.388(2) . ?
C41 C42 1.391(2) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C43 C44 1.391(2) . ?
C43 C48 1.401(2) . ?
C44 C45 1.387(2) . ?
C44 H44 0.9500 . ?
C45 C46 1.387(2) . ?
C45 H45 0.9500 . ?
C46 C47 1.394(2) . ?
C47 C48 1.382(2) . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 C52 1.361(2) . ?
C51 C60 1.429(2) . ?
C52 C53 1.413(2) . ?
C52 H52 0.9500 . ?
C53 C54 1.382(2) . ?
C54 C55 1.430(2) . ?
C54 C61 1.492(2) . ?
C55 C60 1.420(2) . ?
C55 C56 1.421(2) . ?
C56 C57 1.371(2) . ?
C56 H56 0.9500 . ?
C57 C58 1.411(2) . ?
C57 H57 0.9500 . ?
C58 C59 1.375(2) . ?
C58 C73 1.509(2) . ?
C59 C60 1.411(2) . ?
C59 H59 0.9500 . ?
C61 C62 1.389(2) . ?
C61 C66 1.401(2) . ?
C62 C63 1.389(2) . ?
C62 H62 0.9500 . ?
C63 C64 1.387(2) . ?
C63 H63 0.9500 . ?
C64 C65 1.391(2) . ?
C65 C66 1.381(2) . ?
C65 H65 0.9500 . ?
C66 H66 0.9500 . ?
C67 C72 1.387(2) . ?
C67 C68 1.392(2) . ?
C68 C69 1.377(2) . ?
C68 H68 0.9500 . ?
C69 C70 1.392(2) . ?
C69 H69 0.9500 . ?
C70 C71 1.389(2) . ?
C71 C72 1.390(2) . ?
C71 H71 0.9500 . ?
C72 H72 0.9500 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 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
C12 S1 C9 104.01(7) . . ?
C37 S2 C34 103.42(7) . . ?
C67 S3 C53 102.38(7) . . ?
C1 O1 H1 109.5 . . ?
C15 O2 C24 117.09(13) . . ?
C21 O3 C25 117.49(12) . . ?
C26 O4 H4 109.5 . . ?
C40 O5 C49 117.03(14) . . ?
C46 O6 C50 117.43(12) . . ?
C51 O7 H7 109.5 . . ?
C64 O8 C74 117.72(12) . . ?
C70 O9 C75 117.23(13) . . ?
C10 C1 O1 122.92(14) . . ?
C10 C1 C2 120.97(14) . . ?
O1 C1 C2 116.11(13) . . ?
C3 C2 C7 120.32(14) . . ?
C3 C2 C1 121.64(14) . . ?
C7 C2 C1 118.04(14) . . ?
C4 C3 C2 121.33(15) . . ?
C4 C3 H3 119.3 . . ?
C2 C3 H3 119.3 . . ?
C3 C4 C5 118.37(15) . . ?
C3 C4 C11 122.13(15) . . ?
C5 C4 C11 119.50(14) . . ?
C6 C5 C4 121.63(14) . . ?
C6 C5 H5 119.2 . . ?
C4 C5 H5 119.2 . . ?
C5 C6 C7 121.25(15) . . ?
C5 C6 H6 119.4 . . ?
C7 C6 H6 119.4 . . ?
C2 C7 C6 117.05(14) . . ?
C2 C7 C8 120.64(14) . . ?
C6 C7 C8 122.31(14) . . ?
C9 C8 C7 118.68(14) . . ?
C9 C8 C18 120.62(14) . . ?
C7 C8 C18 120.68(13) . . ?
C8 C9 C10 121.17(14) . . ?
C8 C9 S1 117.53(12) . . ?
C10 C9 S1 121.24(12) . . ?
C1 C10 C9 120.41(14) . . ?
C1 C10 H10 119.8 . . ?
C9 C10 H10 119.8 . . ?
C4 C11 H11A 109.5 . . ?
C4 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C4 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C12 C17 119.09(14) . . ?
C13 C12 S1 121.10(12) . . ?
C17 C12 S1 119.69(12) . . ?
C12 C13 C14 120.91(15) . . ?
C12 C13 H13 119.5 . . ?
C14 C13 H13 119.5 . . ?
C15 C14 C13 119.36(14) . . ?
C15 C14 H14 120.3 . . ?
C13 C14 H14 120.3 . . ?
O2 C15 C14 124.92(14) . . ?
O2 C15 C16 115.01(14) . . ?
C14 C15 C16 120.07(15) . . ?
C17 C16 C15 120.09(15) . . ?
C17 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
C16 C17 C12 120.47(15) . . ?
C16 C17 H17 119.8 . . ?
C12 C17 H17 119.8 . . ?
C19 C18 C23 117.81(14) . . ?
C19 C18 C8 120.74(14) . . ?
C23 C18 C8 121.43(14) . . ?
C20 C19 C18 121.93(15) . . ?
C20 C19 H19 119.0 . . ?
C18 C19 H19 119.0 . . ?
C21 C20 C19 119.21(14) . . ?
C21 C20 H20 120.4 . . ?
C19 C20 H20 120.4 . . ?
O3 C21 C20 123.87(14) . . ?
O3 C21 C22 116.06(13) . . ?
C20 C21 C22 120.07(14) . . ?
C23 C22 C21 119.85(14) . . ?
C23 C22 H22 120.1 . . ?
C21 C22 H22 120.1 . . ?
C22 C23 C18 121.12(14) . . ?
C22 C23 H23 119.4 . . ?
C18 C23 H23 119.4 . . ?
O2 C24 H24A 109.5 . . ?
O2 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
O2 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O3 C25 H25A 109.5 . . ?
O3 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
O3 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C35 C26 O4 123.00(14) . . ?
C35 C26 C27 120.80(14) . . ?
O4 C26 C27 116.19(13) . . ?
C28 C27 C32 120.39(14) . . ?
C28 C27 C26 121.02(14) . . ?
C32 C27 C26 118.59(14) . . ?
C29 C28 C27 121.69(15) . . ?
C29 C28 H28 119.2 . . ?
C27 C28 H28 119.2 . . ?
C28 C29 C30 118.05(15) . . ?
C28 C29 C36 121.65(15) . . ?
C30 C29 C36 120.30(14) . . ?
C31 C30 C29 121.72(14) . . ?
C31 C30 H30 119.1 . . ?
C29 C30 H30 119.1 . . ?
C30 C31 C32 121.38(14) . . ?
C30 C31 H31 119.3 . . ?
C32 C31 H31 119.3 . . ?
C27 C32 C31 116.68(14) . . ?
C27 C32 C33 120.34(14) . . ?
C31 C32 C33 122.96(14) . . ?
C34 C33 C32 118.32(14) . . ?
C34 C33 C43 120.20(14) . . ?
C32 C33 C43 121.47(13) . . ?
C33 C34 C35 121.34(14) . . ?
C33 C34 S2 118.40(12) . . ?
C35 C34 S2 120.22(11) . . ?
C26 C35 C34 120.41(14) . . ?
C26 C35 H35 119.8 . . ?
C34 C35 H35 119.8 . . ?
C29 C36 H36A 109.5 . . ?
C29 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C29 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C42 C37 C38 118.85(14) . . ?
C42 C37 S2 119.70(12) . . ?
C38 C37 S2 121.35(12) . . ?
C39 C38 C37 120.61(15) . . ?
C39 C38 H38 119.7 . . ?
C37 C38 H38 119.7 . . ?
C38 C39 C40 120.25(15) . . ?
C38 C39 H39 119.9 . . ?
C40 C39 H39 119.9 . . ?
O5 C40 C41 124.49(16) . . ?
O5 C40 C39 115.67(15) . . ?
C41 C40 C39 119.84(15) . . ?
C40 C41 C42 119.43(15) . . ?
C40 C41 H41 120.3 . . ?
C42 C41 H41 120.3 . . ?
C37 C42 C41 121.00(15) . . ?
C37 C42 H42 119.5 . . ?
C41 C42 H42 119.5 . . ?
C44 C43 C48 117.22(14) . . ?
C44 C43 C33 120.39(14) . . ?
C48 C43 C33 122.39(14) . . ?
C45 C44 C43 122.41(15) . . ?
C45 C44 H44 118.8 . . ?
C43 C44 H44 118.8 . . ?
C46 C45 C44 119.13(14) . . ?
C46 C45 H45 120.4 . . ?
C44 C45 H45 120.4 . . ?
O6 C46 C45 124.43(14) . . ?
O6 C46 C47 115.76(13) . . ?
C45 C46 C47 119.80(14) . . ?
C48 C47 C46 120.11(14) . . ?
C48 C47 H47 119.9 . . ?
C46 C47 H47 119.9 . . ?
C47 C48 C43 121.28(14) . . ?
C47 C48 H48 119.4 . . ?
C43 C48 H48 119.4 . . ?
O5 C49 H49A 109.5 . . ?
O5 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
O5 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
O6 C50 H50A 109.5 . . ?
O6 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
O6 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C52 C51 O7 123.35(14) . . ?
C52 C51 C60 120.63(14) . . ?
O7 C51 C60 116.01(14) . . ?
C51 C52 C53 120.50(14) . . ?
C51 C52 H52 119.8 . . ?
C53 C52 H52 119.8 . . ?
C54 C53 C52 121.48(14) . . ?
C54 C53 S3 118.54(12) . . ?
C52 C53 S3 119.97(12) . . ?
C53 C54 C55 118.36(14) . . ?
C53 C54 C61 119.85(14) . . ?
C55 C54 C61 121.72(13) . . ?
C60 C55 C56 117.00(14) . . ?
C60 C55 C54 120.49(14) . . ?
C56 C55 C54 122.44(14) . . ?
C57 C56 C55 121.48(14) . . ?
C57 C56 H56 119.3 . . ?
C55 C56 H56 119.3 . . ?
C56 C57 C58 121.39(14) . . ?
C56 C57 H57 119.3 . . ?
C58 C57 H57 119.3 . . ?
C59 C58 C57 118.23(15) . . ?
C59 C58 C73 121.38(15) . . ?
C57 C58 C73 120.39(14) . . ?
C58 C59 C60 121.66(15) . . ?
C58 C59 H59 119.2 . . ?
C60 C59 H59 119.2 . . ?
C59 C60 C55 120.20(14) . . ?
C59 C60 C51 121.35(14) . . ?
C55 C60 C51 118.41(14) . . ?
C62 C61 C66 117.75(14) . . ?
C62 C61 C54 121.10(14) . . ?
C66 C61 C54 121.00(13) . . ?
C63 C62 C61 121.95(14) . . ?
C63 C62 H62 119.0 . . ?
C61 C62 H62 119.0 . . ?
C64 C63 C62 119.03(14) . . ?
C64 C63 H63 120.5 . . ?
C62 C63 H63 120.5 . . ?
O8 C64 C63 124.17(14) . . ?
O8 C64 C65 115.61(13) . . ?
C63 C64 C65 120.21(14) . . ?
C66 C65 C64 119.94(14) . . ?
C66 C65 H65 120.0 . . ?
C64 C65 H65 120.0 . . ?
C65 C66 C61 121.07(14) . . ?
C65 C66 H66 119.5 . . ?
C61 C66 H66 119.5 . . ?
C72 C67 C68 119.54(14) . . ?
C72 C67 S3 120.42(12) . . ?
C68 C67 S3 120.00(12) . . ?
C69 C68 C67 120.61(15) . . ?
C69 C68 H68 119.7 . . ?
C67 C68 H68 119.7 . . ?
C68 C69 C70 119.76(15) . . ?
C68 C69 H69 120.1 . . ?
C70 C69 H69 120.1 . . ?
O9 C70 C71 124.37(15) . . ?
O9 C70 C69 115.47(14) . . ?
C71 C70 C69 120.16(15) . . ?
C70 C71 C72 119.68(15) . . ?
C70 C71 H71 120.2 . . ?
C72 C71 H71 120.2 . . ?
C67 C72 C71 120.24(14) . . ?
C67 C72 H72 119.9 . . ?
C71 C72 H72 119.9 . . ?
C58 C73 H73A 109.5 . . ?
C58 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
C58 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
O8 C74 H74A 109.5 . . ?
O8 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
O8 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
O9 C75 H75A 109.5 . . ?
O9 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
O9 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?

_refine_diff_density_max         0.336
_refine_diff_density_min         -0.236
_refine_diff_density_rms         0.051

_shelxl_version_number           2014/6



