# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 2223014'
loop_
_audit_author_name
_audit_author_address
'Shiva Prasad M'
;Central University of Tamil Nadu
India
;
_audit_update_record             
;
2022-11-29 deposited with the CCDC.	2022-12-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H35 Cl N2 O7 S'
_chemical_formula_sum            'C36 H35 Cl N2 O7 S'
_chemical_formula_weight         675.17

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'
N N 0.0061 0.0033 '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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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'

_cell_length_a                   14.5446(12)
_cell_length_b                   7.9372(6)
_cell_length_c                   15.4692(13)
_cell_angle_alpha                90
_cell_angle_beta                 107.170(3)
_cell_angle_gamma                90
_cell_volume                     1706.2(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)

_cell_measurement_reflns_used    5557
_cell_measurement_theta_min      2.91
_cell_measurement_theta_max      26.96
_exptl_crystal_description       ROD
_exptl_crystal_colour            colourless

_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.314
_exptl_crystal_F_000             708
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.401
_exptl_crystal_size_mid          0.069
_exptl_crystal_size_min          0.042
_exptl_absorpt_coefficient_mu    0.224
_shelx_estimated_absorpt_T_min   0.915
_shelx_estimated_absorpt_T_max   0.991
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4388
_exptl_absorpt_correction_T_max  0.9705
_exptl_absorpt_process_details   'SADABS (Bruker, 2016)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a

_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  
'Bruker D8 VENTURE diffractometer with PHOTON II detector'
_diffrn_measurement_method       'ω and φ scan'



_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            30192
_diffrn_reflns_av_unetI/netI     0.0910
_diffrn_reflns_av_R_equivalents  0.1250
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.380
_diffrn_reflns_theta_max         25.499
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             6329
_reflns_number_gt                4385
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.855
_reflns_Friedel_fraction_max     0.997
_reflns_Friedel_fraction_full    0.997

_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       'APEX3 (Bruker, 2016)'
_computing_cell_refinement       'APEX3/SAINT (Bruker, 2016)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2016)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    
'ORTEP3 (Farrugia, 1997) and Mercury (Bruno et al., 2002)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'


_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)+(0.0432P)²+0.0508P] 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_abs_structure_details 
;
 Flack x determined using 1473 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.06(6)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         6329
_refine_ls_number_parameters     427
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0898
_refine_ls_R_factor_gt           0.0542
_refine_ls_wR_factor_ref         0.1314
_refine_ls_wR_factor_gt          0.1133
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.2411(5) 0.3986(12) 0.8999(8) 0.115(3) Uani 1 1 d . . . . .
H1A H 0.226467 0.496686 0.929671 0.173 Uiso 1 1 calc R U . . .
H1B H 0.231537 0.299379 0.931625 0.173 Uiso 1 1 calc R U . . .
H1C H 0.199457 0.394825 0.838808 0.173 Uiso 1 1 calc R U . . .
C2 C 0.3453(5) 0.4065(9) 0.8990(6) 0.077(2) Uani 1 1 d . . . . .
C3 C 0.4169(6) 0.3356(11) 0.9690(7) 0.104(3) Uani 1 1 d . . . . .
H3 H 0.401137 0.284672 1.016831 0.124 Uiso 1 1 calc R U . . .
C4 C 0.5117(5) 0.3395(11) 0.9686(6) 0.095(3) Uani 1 1 d . . . . .
H4 H 0.559079 0.289222 1.015537 0.114 Uiso 1 1 calc R U . . .
C5 C 0.5361(4) 0.4164(8) 0.9003(4) 0.0582(15) Uani 1 1 d . . . . .
C6 C 0.4659(4) 0.4905(9) 0.8308(5) 0.0723(19) Uani 1 1 d . . . . .
H6 H 0.482004 0.543977 0.783778 0.087 Uiso 1 1 calc R U . . .
C7 C 0.3716(5) 0.4844(10) 0.8318(5) 0.078(2) Uani 1 1 d . . . . .
H7 H 0.324427 0.535152 0.784895 0.094 Uiso 1 1 calc R U . . .
C8 C 0.6950(5) 0.1409(8) 0.8352(5) 0.0755(19) Uani 1 1 d . . . . .
H8A H 0.655115 0.067379 0.789170 0.091 Uiso 1 1 calc R U . . .
H8B H 0.689657 0.106946 0.893799 0.091 Uiso 1 1 calc R U . . .
C9 C 0.7992(4) 0.1348(8) 0.8343(5) 0.0642(16) Uani 1 1 d . . . . .
H9A H 0.843360 0.147723 0.894642 0.077 Uiso 1 1 calc R U . . .
H9B H 0.813336 0.030451 0.808131 0.077 Uiso 1 1 calc R U . . .
C10 C 0.8038(3) 0.2840(6) 0.7752(3) 0.0430(12) Uani 1 1 d . . . . .
C11 C 0.7300(3) 0.3861(6) 0.7670(3) 0.0419(12) Uani 1 1 d . . . . .
C12 C 0.7071(3) 0.5409(6) 0.7098(3) 0.0405(11) Uani 1 1 d . . . . .
H12 H 0.721801 0.639444 0.749718 0.049 Uiso 1 1 calc R U . . .
C13 C 0.7715(3) 0.5465(6) 0.6475(3) 0.0379(11) Uani 1 1 d . . . . .
H13 H 0.746288 0.464946 0.598648 0.045 Uiso 1 1 calc R U . . .
C15 C 0.8840(3) 0.3139(6) 0.7338(3) 0.0417(11) Uani 1 1 d . . . . .
H15 H 0.944234 0.305630 0.783125 0.050 Uiso 1 1 calc R U . . .
C16 C 0.8878(4) 0.1772(7) 0.6654(5) 0.0613(16) Uani 1 1 d . . . . .
H16A H 0.866636 0.071679 0.684810 0.074 Uiso 1 1 calc R U . . .
H16B H 0.842637 0.206200 0.607378 0.074 Uiso 1 1 calc R U . . .
C17 C 0.9852(6) 0.1511(8) 0.6527(5) 0.0726(19) Uani 1 1 d . . . . .
H17 H 0.989572 0.081546 0.605711 0.087 Uiso 1 1 calc R U . . .
C18 C 0.8783(3) 0.4985(6) 0.6970(3) 0.0397(12) Uani 1 1 d . . . . .
C19 C 0.9368(3) 0.5199(6) 0.6298(4) 0.0447(12) Uani 1 1 d . . . . .
C20 C 1.0104(3) 0.6860(6) 0.7508(3) 0.0393(11) Uani 1 1 d . . . . .
C21 C 0.9302(3) 0.6196(6) 0.7710(3) 0.0360(11) Uani 1 1 d . . . . .
C22 C 0.9121(3) 0.6592(6) 0.8515(4) 0.0412(11) Uani 1 1 d . . . . .
H22 H 0.859573 0.614527 0.866318 0.049 Uiso 1 1 calc R U . . .
C23 C 0.9757(4) 0.7685(6) 0.9088(3) 0.0453(13) Uani 1 1 d . . . . .
C24 C 1.0546(4) 0.8346(7) 0.8900(4) 0.0488(13) Uani 1 1 d . . . . .
H24 H 1.094996 0.907805 0.930966 0.059 Uiso 1 1 calc R U . . .
C25 C 1.0753(3) 0.7932(6) 0.8097(4) 0.0460(13) Uani 1 1 d . . . . .
C26 C 1.1661(4) 0.8643(8) 0.7956(4) 0.0643(17) Uani 1 1 d . . . . .
H26A H 1.207294 0.773643 0.789275 0.097 Uiso 1 1 calc R U . . .
H26B H 1.198806 0.932326 0.846776 0.097 Uiso 1 1 calc R U . . .
H26C H 1.149907 0.932243 0.741877 0.097 Uiso 1 1 calc R U . . .
C27 C 1.0796(5) 0.6602(10) 0.6147(5) 0.078(2) Uani 1 1 d . . . . .
H27A H 1.069466 0.583113 0.564968 0.117 Uiso 1 1 calc R U . . .
H27B H 1.144299 0.649115 0.653593 0.117 Uiso 1 1 calc R U . . .
H27C H 1.069252 0.773410 0.592045 0.117 Uiso 1 1 calc R U . . .
C28 C 0.7667(3) 0.7184(7) 0.6057(4) 0.0481(13) Uani 1 1 d . . . . .
C29 C 0.7812(4) 0.7421(8) 0.5120(5) 0.0594(16) Uani 1 1 d . . . . .
C30 C 0.7287(7) 0.6728(14) 0.3582(5) 0.112(3) Uani 1 1 d . . . . .
H30A H 0.720158 0.791839 0.343869 0.135 Uiso 1 1 calc R U . . .
H30B H 0.790121 0.637412 0.351751 0.135 Uiso 1 1 calc R U . . .
C31 C 0.6503(8) 0.5751(14) 0.2974(6) 0.133(4) Uani 1 1 d . . . . .
H31A H 0.650203 0.592371 0.235971 0.200 Uiso 1 1 calc R U . . .
H31B H 0.659573 0.457625 0.312188 0.200 Uiso 1 1 calc R U . . .
H31C H 0.589920 0.611369 0.304341 0.200 Uiso 1 1 calc R U . . .
C32 C 0.6009(3) 0.5486(7) 0.6550(4) 0.0450(12) Uani 1 1 d . . . . .
C33 C 0.5555(4) 0.4095(8) 0.6061(4) 0.0649(17) Uani 1 1 d . . . . .
H33 H 0.590170 0.310794 0.606764 0.078 Uiso 1 1 calc R U . . .
C34 C 0.4598(5) 0.4164(12) 0.5567(5) 0.087(2) Uani 1 1 d . . . . .
H34 H 0.430550 0.321017 0.525528 0.104 Uiso 1 1 calc R U . . .
C35 C 0.4083(5) 0.5561(12) 0.5524(5) 0.087(2) Uani 1 1 d . . . . .
H35 H 0.343954 0.558711 0.518091 0.104 Uiso 1 1 calc R U . . .
C36 C 0.4506(5) 0.6955(10) 0.5988(5) 0.081(2) Uani 1 1 d . . . . .
H36 H 0.415007 0.793828 0.595816 0.098 Uiso 1 1 calc R U . . .
C37 C 0.5472(4) 0.6918(8) 0.6507(4) 0.0639(16) Uani 1 1 d . . . . .
H37 H 0.575191 0.787230 0.682622 0.077 Uiso 1 1 calc R U . . .
N1 N 0.6657(3) 0.3218(6) 0.8159(3) 0.0550(11) Uani 1 1 d . . . . .
N2 N 1.0127(3) 0.6225(5) 0.6653(3) 0.0453(10) Uani 1 1 d . . . . .
O1 O 0.6737(3) 0.6070(7) 0.8825(3) 0.0844(15) Uani 1 1 d . . . . .
O2 O 0.7142(3) 0.3633(9) 0.9868(3) 0.112(2) Uani 1 1 d . . . . .
O3 O 0.7530(3) 0.8455(5) 0.6433(3) 0.0634(11) Uani 1 1 d . . . . .
O4 O 0.8346(4) 0.8485(7) 0.4994(4) 0.1001(17) Uani 1 1 d . . . . .
O5 O 0.7257(3) 0.6419(6) 0.4518(3) 0.0705(12) Uani 1 1 d . . . . .
O6 O 1.0575(3) 0.2143(7) 0.6993(4) 0.0835(14) Uani 1 1 d . . . . .
O7 O 0.9164(3) 0.4550(5) 0.5539(3) 0.0573(10) Uani 1 1 d . . . . .
S1 S 0.65709(10) 0.4366(2) 0.90299(11) 0.0677(5) Uani 1 1 d . . . . .
Cl1 Cl 0.95459(11) 0.8225(2) 1.01146(10) 0.0677(5) 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 1.521(9) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 C7 1.358(10) . ?
C2 C3 1.382(11) . ?
C3 C4 1.381(10) . ?
C3 H3 0.9300 . ?
C4 C5 1.355(9) . ?
C4 H4 0.9300 . ?
C5 C6 1.377(8) . ?
C5 S1 1.755(5) . ?
C6 C7 1.377(8) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 N1 1.503(8) . ?
C8 C9 1.521(8) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.508(8) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.321(7) . ?
C10 C15 1.506(7) . ?
C11 N1 1.458(6) . ?
C11 C12 1.493(7) . ?
C12 C32 1.528(7) . ?
C12 C13 1.529(7) . ?
C12 H12 0.9800 . ?
C13 C28 1.504(7) . ?
C13 C18 1.564(6) . ?
C13 H13 0.9800 . ?
C15 C16 1.528(7) . ?
C15 C18 1.565(7) . ?
C15 H15 0.9800 . ?
C16 C17 1.501(9) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 O6 1.196(8) . ?
C17 H17 0.9300 . ?
C18 C21 1.514(6) . ?
C18 C19 1.535(7) . ?
C19 O7 1.235(6) . ?
C19 N2 1.351(6) . ?
C20 C25 1.392(7) . ?
C20 C21 1.397(7) . ?
C20 N2 1.424(7) . ?
C21 C22 1.382(7) . ?
C22 C23 1.383(7) . ?
C22 H22 0.9300 . ?
C23 C24 1.369(7) . ?
C23 Cl1 1.757(5) . ?
C24 C25 1.400(7) . ?
C24 H24 0.9300 . ?
C25 C26 1.510(7) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 N2 1.448(7) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 O3 1.210(6) . ?
C28 C29 1.536(9) . ?
C29 O4 1.201(7) . ?
C29 O5 1.306(8) . ?
C30 C31 1.467(12) . ?
C30 O5 1.481(8) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 C37 1.369(8) . ?
C32 C33 1.390(8) . ?
C33 C34 1.377(9) . ?
C33 H33 0.9300 . ?
C34 C35 1.329(10) . ?
C34 H34 0.9300 . ?
C35 C36 1.363(10) . ?
C35 H35 0.9300 . ?
C36 C37 1.397(8) . ?
C36 H36 0.9300 . ?
C37 H37 0.9300 . ?
N1 S1 1.662(5) . ?
O1 S1 1.426(6) . ?
O2 S1 1.440(5) . ?

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 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C7 C2 C3 117.9(6) . . ?
C7 C2 C1 122.2(8) . . ?
C3 C2 C1 120.0(7) . . ?
C4 C3 C2 120.7(7) . . ?
C4 C3 H3 119.6 . . ?
C2 C3 H3 119.6 . . ?
C5 C4 C3 120.3(7) . . ?
C5 C4 H4 119.9 . . ?
C3 C4 H4 119.9 . . ?
C4 C5 C6 119.8(6) . . ?
C4 C5 S1 120.9(5) . . ?
C6 C5 S1 119.1(5) . . ?
C5 C6 C7 119.2(6) . . ?
C5 C6 H6 120.4 . . ?
C7 C6 H6 120.4 . . ?
C2 C7 C6 122.1(7) . . ?
C2 C7 H7 119.0 . . ?
C6 C7 H7 119.0 . . ?
N1 C8 C9 104.7(5) . . ?
N1 C8 H8A 110.8 . . ?
C9 C8 H8A 110.8 . . ?
N1 C8 H8B 110.8 . . ?
C9 C8 H8B 110.8 . . ?
H8A C8 H8B 108.9 . . ?
C10 C9 C8 101.7(5) . . ?
C10 C9 H9A 111.4 . . ?
C8 C9 H9A 111.4 . . ?
C10 C9 H9B 111.4 . . ?
C8 C9 H9B 111.4 . . ?
H9A C9 H9B 109.3 . . ?
C11 C10 C15 124.8(5) . . ?
C11 C10 C9 111.1(5) . . ?
C15 C10 C9 124.0(4) . . ?
C10 C11 N1 111.2(5) . . ?
C10 C11 C12 126.5(5) . . ?
N1 C11 C12 122.0(4) . . ?
C11 C12 C32 111.9(4) . . ?
C11 C12 C13 109.0(4) . . ?
C32 C12 C13 110.9(4) . . ?
C11 C12 H12 108.3 . . ?
C32 C12 H12 108.3 . . ?
C13 C12 H12 108.3 . . ?
C28 C13 C12 109.8(4) . . ?
C28 C13 C18 110.2(4) . . ?
C12 C13 C18 112.9(4) . . ?
C28 C13 H13 107.9 . . ?
C12 C13 H13 107.9 . . ?
C18 C13 H13 107.9 . . ?
C10 C15 C16 111.9(4) . . ?
C10 C15 C18 109.8(4) . . ?
C16 C15 C18 115.0(4) . . ?
C10 C15 H15 106.5 . . ?
C16 C15 H15 106.5 . . ?
C18 C15 H15 106.5 . . ?
C17 C16 C15 114.6(5) . . ?
C17 C16 H16A 108.6 . . ?
C15 C16 H16A 108.6 . . ?
C17 C16 H16B 108.6 . . ?
C15 C16 H16B 108.6 . . ?
H16A C16 H16B 107.6 . . ?
O6 C17 C16 124.0(6) . . ?
O6 C17 H17 118.0 . . ?
C16 C17 H17 118.0 . . ?
C21 C18 C19 101.0(4) . . ?
C21 C18 C13 114.7(4) . . ?
C19 C18 C13 108.1(4) . . ?
C21 C18 C15 111.0(4) . . ?
C19 C18 C15 111.7(4) . . ?
C13 C18 C15 110.1(4) . . ?
O7 C19 N2 125.2(5) . . ?
O7 C19 C18 124.9(5) . . ?
N2 C19 C18 109.9(4) . . ?
C25 C20 C21 122.2(5) . . ?
C25 C20 N2 128.8(5) . . ?
C21 C20 N2 108.9(4) . . ?
C22 C21 C20 120.6(4) . . ?
C22 C21 C18 129.8(4) . . ?
C20 C21 C18 109.4(4) . . ?
C21 C22 C23 116.8(5) . . ?
C21 C22 H22 121.6 . . ?
C23 C22 H22 121.6 . . ?
C24 C23 C22 123.3(5) . . ?
C24 C23 Cl1 118.7(4) . . ?
C22 C23 Cl1 118.0(4) . . ?
C23 C24 C25 120.8(5) . . ?
C23 C24 H24 119.6 . . ?
C25 C24 H24 119.6 . . ?
C20 C25 C24 116.3(5) . . ?
C20 C25 C26 126.0(5) . . ?
C24 C25 C26 117.7(5) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N2 C27 H27A 109.5 . . ?
N2 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
N2 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
O3 C28 C13 122.9(5) . . ?
O3 C28 C29 116.1(5) . . ?
C13 C28 C29 121.0(5) . . ?
O4 C29 O5 127.3(7) . . ?
O4 C29 C28 120.9(6) . . ?
O5 C29 C28 111.8(5) . . ?
C31 C30 O5 107.3(7) . . ?
C31 C30 H30A 110.2 . . ?
O5 C30 H30A 110.2 . . ?
C31 C30 H30B 110.2 . . ?
O5 C30 H30B 110.2 . . ?
H30A C30 H30B 108.5 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C37 C32 C33 117.4(5) . . ?
C37 C32 C12 121.9(5) . . ?
C33 C32 C12 120.6(5) . . ?
C34 C33 C32 120.7(6) . . ?
C34 C33 H33 119.7 . . ?
C32 C33 H33 119.7 . . ?
C35 C34 C33 121.5(7) . . ?
C35 C34 H34 119.2 . . ?
C33 C34 H34 119.2 . . ?
C34 C35 C36 119.4(6) . . ?
C34 C35 H35 120.3 . . ?
C36 C35 H35 120.3 . . ?
C35 C36 C37 120.4(7) . . ?
C35 C36 H36 119.8 . . ?
C37 C36 H36 119.8 . . ?
C32 C37 C36 120.5(6) . . ?
C32 C37 H37 119.7 . . ?
C36 C37 H37 119.7 . . ?
C11 N1 C8 104.5(4) . . ?
C11 N1 S1 116.2(4) . . ?
C8 N1 S1 116.6(4) . . ?
C19 N2 C20 110.5(4) . . ?
C19 N2 C27 120.2(5) . . ?
C20 N2 C27 129.2(5) . . ?
C29 O5 C30 114.0(6) . . ?
O1 S1 O2 119.5(4) . . ?
O1 S1 N1 106.3(3) . . ?
O2 S1 N1 110.3(3) . . ?
O1 S1 C5 108.4(3) . . ?
O2 S1 C5 107.0(3) . . ?
N1 S1 C5 104.2(3) . . ?

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
C7 C2 C3 C4 -2.0(13) . . . . ?
C1 C2 C3 C4 179.1(8) . . . . ?
C2 C3 C4 C5 1.4(14) . . . . ?
C3 C4 C5 C6 -0.2(13) . . . . ?
C3 C4 C5 S1 175.2(7) . . . . ?
C4 C5 C6 C7 -0.3(11) . . . . ?
S1 C5 C6 C7 -175.7(6) . . . . ?
C3 C2 C7 C6 1.6(12) . . . . ?
C1 C2 C7 C6 -179.6(8) . . . . ?
C5 C6 C7 C2 -0.4(11) . . . . ?
N1 C8 C9 C10 -24.6(6) . . . . ?
C8 C9 C10 C11 16.6(6) . . . . ?
C8 C9 C10 C15 -165.2(5) . . . . ?
C15 C10 C11 N1 -179.4(4) . . . . ?
C9 C10 C11 N1 -1.2(6) . . . . ?
C15 C10 C11 C12 5.5(8) . . . . ?
C9 C10 C11 C12 -176.2(5) . . . . ?
C10 C11 C12 C32 133.7(5) . . . . ?
N1 C11 C12 C32 -40.8(6) . . . . ?
C10 C11 C12 C13 10.7(6) . . . . ?
N1 C11 C12 C13 -163.8(4) . . . . ?
C11 C12 C13 C28 -166.7(4) . . . . ?
C32 C12 C13 C28 69.6(5) . . . . ?
C11 C12 C13 C18 -43.4(5) . . . . ?
C32 C12 C13 C18 -167.0(4) . . . . ?
C11 C10 C15 C16 -117.4(5) . . . . ?
C9 C10 C15 C16 64.6(7) . . . . ?
C11 C10 C15 C18 11.5(7) . . . . ?
C9 C10 C15 C18 -166.5(5) . . . . ?
C10 C15 C16 C17 -153.9(5) . . . . ?
C18 C15 C16 C17 79.9(6) . . . . ?
C15 C16 C17 O6 9.2(10) . . . . ?
C28 C13 C18 C21 58.5(6) . . . . ?
C12 C13 C18 C21 -64.6(5) . . . . ?
C28 C13 C18 C19 -53.2(5) . . . . ?
C12 C13 C18 C19 -176.3(4) . . . . ?
C28 C13 C18 C15 -175.4(4) . . . . ?
C12 C13 C18 C15 61.5(5) . . . . ?
C10 C15 C18 C21 85.6(5) . . . . ?
C16 C15 C18 C21 -147.2(4) . . . . ?
C10 C15 C18 C19 -162.6(4) . . . . ?
C16 C15 C18 C19 -35.3(6) . . . . ?
C10 C15 C18 C13 -42.5(5) . . . . ?
C16 C15 C18 C13 84.8(5) . . . . ?
C21 C18 C19 O7 -173.9(5) . . . . ?
C13 C18 C19 O7 -53.2(6) . . . . ?
C15 C18 C19 O7 68.1(6) . . . . ?
C21 C18 C19 N2 5.0(5) . . . . ?
C13 C18 C19 N2 125.7(4) . . . . ?
C15 C18 C19 N2 -113.0(4) . . . . ?
C25 C20 C21 C22 0.3(7) . . . . ?
N2 C20 C21 C22 178.9(4) . . . . ?
C25 C20 C21 C18 -175.9(4) . . . . ?
N2 C20 C21 C18 2.7(5) . . . . ?
C19 C18 C21 C22 179.7(5) . . . . ?
C13 C18 C21 C22 63.8(7) . . . . ?
C15 C18 C21 C22 -61.7(6) . . . . ?
C19 C18 C21 C20 -4.5(5) . . . . ?
C13 C18 C21 C20 -120.5(4) . . . . ?
C15 C18 C21 C20 114.0(4) . . . . ?
C20 C21 C22 C23 1.1(7) . . . . ?
C18 C21 C22 C23 176.3(5) . . . . ?
C21 C22 C23 C24 -1.1(7) . . . . ?
C21 C22 C23 Cl1 179.7(4) . . . . ?
C22 C23 C24 C25 -0.1(8) . . . . ?
Cl1 C23 C24 C25 179.0(4) . . . . ?
C21 C20 C25 C24 -1.5(7) . . . . ?
N2 C20 C25 C24 -179.8(4) . . . . ?
C21 C20 C25 C26 176.9(5) . . . . ?
N2 C20 C25 C26 -1.4(8) . . . . ?
C23 C24 C25 C20 1.4(7) . . . . ?
C23 C24 C25 C26 -177.1(5) . . . . ?
C12 C13 C28 O3 30.5(6) . . . . ?
C18 C13 C28 O3 -94.4(6) . . . . ?
C12 C13 C28 C29 -150.7(5) . . . . ?
C18 C13 C28 C29 84.4(6) . . . . ?
O3 C28 C29 O4 46.7(8) . . . . ?
C13 C28 C29 O4 -132.1(6) . . . . ?
O3 C28 C29 O5 -129.7(5) . . . . ?
C13 C28 C29 O5 51.4(7) . . . . ?
C11 C12 C32 C37 133.1(5) . . . . ?
C13 C12 C32 C37 -104.9(6) . . . . ?
C11 C12 C32 C33 -47.9(7) . . . . ?
C13 C12 C32 C33 74.0(6) . . . . ?
C37 C32 C33 C34 -1.0(9) . . . . ?
C12 C32 C33 C34 -180.0(6) . . . . ?
C32 C33 C34 C35 1.4(12) . . . . ?
C33 C34 C35 C36 -0.8(12) . . . . ?
C34 C35 C36 C37 -0.3(12) . . . . ?
C33 C32 C37 C36 0.0(9) . . . . ?
C12 C32 C37 C36 178.9(6) . . . . ?
C35 C36 C37 C32 0.7(11) . . . . ?
C10 C11 N1 C8 -15.1(6) . . . . ?
C12 C11 N1 C8 160.2(5) . . . . ?
C10 C11 N1 S1 114.9(4) . . . . ?
C12 C11 N1 S1 -69.8(5) . . . . ?
C9 C8 N1 C11 24.6(6) . . . . ?
C9 C8 N1 S1 -105.1(5) . . . . ?
O7 C19 N2 C20 175.2(5) . . . . ?
C18 C19 N2 C20 -3.7(5) . . . . ?
O7 C19 N2 C27 -1.9(8) . . . . ?
C18 C19 N2 C27 179.2(5) . . . . ?
C25 C20 N2 C19 179.2(5) . . . . ?
C21 C20 N2 C19 0.7(5) . . . . ?
C25 C20 N2 C27 -4.1(9) . . . . ?
C21 C20 N2 C27 177.4(6) . . . . ?
O4 C29 O5 C30 -2.7(9) . . . . ?
C28 C29 O5 C30 173.5(5) . . . . ?
C31 C30 O5 C29 -169.3(7) . . . . ?
C11 N1 S1 O1 29.6(5) . . . . ?
C8 N1 S1 O1 153.5(4) . . . . ?
C11 N1 S1 O2 -101.4(5) . . . . ?
C8 N1 S1 O2 22.5(5) . . . . ?
C11 N1 S1 C5 144.0(4) . . . . ?
C8 N1 S1 C5 -92.1(4) . . . . ?
C4 C5 S1 O1 -131.4(7) . . . . ?
C6 C5 S1 O1 43.9(6) . . . . ?
C4 C5 S1 O2 -1.3(8) . . . . ?
C6 C5 S1 O2 174.1(6) . . . . ?
C4 C5 S1 N1 115.6(7) . . . . ?
C6 C5 S1 N1 -69.0(6) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C12 H12 O1 0.98 2.37 2.901(7) 113.2 . yes
C16 H16A O3 0.97 2.40 3.239(7) 145.1 1_545 yes
C30 H30B O6 0.97 2.64 3.495(10) 147.8 2_756 yes

_refine_diff_density_max         0.162
_refine_diff_density_min         -0.257
_refine_diff_density_rms         0.041

# start Validation Reply Form
_vrf_PLAT910_shelx               
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         11 Note  
RESPONSE: The intensities of these reflections are affected by the 
beamstop. Hence omitted from refinement.
;
# end Validation Reply Form


