# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_1988
_database_code_depnum_ccdc_archive 'CCDC 1968680'
loop_
_audit_author_name
_audit_author_address
'P. Anbarasan'
;Indian Institute of Technology Madras
India
;
_audit_update_record             
;
2019-11-28 deposited with the CCDC.	2020-04-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C27 H30 N2 O3 S2'
_chemical_formula_weight         494.65

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'

_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                   13.5570(9)
_cell_length_b                   15.9431(9)
_cell_length_c                   12.6454(8)
_cell_angle_alpha                90
_cell_angle_beta                 101.401(2)
_cell_angle_gamma                90
_cell_volume                     2679.3(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9935
_cell_measurement_theta_min      3.1
_cell_measurement_theta_max      22.6

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.226
_exptl_crystal_F_000             1048
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.228
_shelx_estimated_absorpt_T_min   0.935
_shelx_estimated_absorpt_T_max   0.956
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.68
_exptl_absorpt_correction_T_max  0.72
_exptl_absorpt_process_details   'SADABS (Bruker, 2016/2)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Sealed Tube'
_diffrn_measurement_device_type  'Bruker axs Kappa CMOS diffractometer'
_diffrn_measurement_method       'ω and φ scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            42228
_diffrn_reflns_av_unetI/netI     0.0382
_diffrn_reflns_av_R_equivalents  0.0714
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.980
_diffrn_reflns_theta_max         25.082
_diffrn_reflns_theta_full        25.082
_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 0.996
_reflns_number_total             4735
_reflns_number_gt                2798
_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       'APEX3(Bruker, 2016)'
_computing_cell_refinement       'APEX3/SAINT (Bruker, 2016)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2016)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    
'ORTEP3 (Farrugia, 1997) and Mercury (Bruno et al., 2002)'
_computing_publication_material  'SHELXL-2017/1 (Sheldrick, 2017)'

_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)+(0.0882P)²+1.7018P] 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     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_extinction_coef       0.0077(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         4735
_refine_ls_number_parameters     500
_refine_ls_number_restraints     387
_refine_ls_R_factor_all          0.1161
_refine_ls_R_factor_gt           0.0605
_refine_ls_wR_factor_ref         0.1988
_refine_ls_wR_factor_gt          0.1537
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_restrained_S_all      1.078
_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 0.4822(5) 0.3891(3) 0.5280(5) 0.139(2) Uani 1 1 d . U . . .
H1A H 0.448993 0.418606 0.577154 0.208 Uiso 1 1 calc R U . . .
H1B H 0.436963 0.382922 0.459778 0.208 Uiso 1 1 calc R U . . .
H1C H 0.540449 0.420168 0.518259 0.208 Uiso 1 1 calc R U . . .
C2 C 0.5142(4) 0.3037(3) 0.5733(5) 0.0933(14) Uani 1 1 d . U . . .
C3 C 0.5014(4) 0.2334(3) 0.5084(4) 0.0911(14) Uani 1 1 d . U . . .
H3 H 0.473301 0.239167 0.435459 0.109 Uiso 1 1 calc R U . . .
C4 C 0.5293(3) 0.1550(2) 0.5492(3) 0.0750(11) Uani 1 1 d . U . . .
H4 H 0.519898 0.108289 0.504187 0.090 Uiso 1 1 calc R U . . .
C5 C 0.5712(3) 0.1461(2) 0.6572(3) 0.0628(9) Uani 1 1 d . U . . .
C6 C 0.5839(4) 0.2162(3) 0.7233(4) 0.0855(13) Uani 1 1 d . U . . .
H6 H 0.611605 0.210967 0.796409 0.103 Uiso 1 1 calc R U . . .
C7 C 0.5552(4) 0.2935(3) 0.6800(5) 0.1022(15) Uani 1 1 d . U . . .
H7 H 0.563939 0.340347 0.724736 0.123 Uiso 1 1 calc R U . . .
C8 C 0.7617(3) 0.0227(2) 0.6110(3) 0.0654(10) Uani 1 1 d . U . . .
H8 H 0.830512 0.030228 0.616071 0.078 Uiso 1 1 calc R U . . .
C9 C 0.7129(3) 0.0009(3) 0.5156(3) 0.0725(11) Uani 1 1 d . U . . .
H9 H 0.642950 0.001041 0.501830 0.087 Uiso 1 1 calc R U . A 1
C10 C 0.7661(14) -0.0245(11) 0.4272(18) 0.056(4) Uani 0.60(3) 1 d . U P B 1
C11 C 0.7119(17) -0.0214(12) 0.326(2) 0.082(5) Uani 0.60(3) 1 d . U P B 1
H11 H 0.644578 -0.005535 0.314879 0.099 Uiso 0.60(3) 1 calc R U P B 1
C12 C 0.7571(12) -0.0427(12) 0.2359(11) 0.088(4) Uani 0.60(3) 1 d . U P B 1
H12 H 0.720417 -0.039169 0.165652 0.106 Uiso 0.60(3) 1 calc R U P B 1
C13 C 0.8548(12) -0.0679(12) 0.2557(12) 0.097(4) Uani 0.60(3) 1 d . U P B 1
H13 H 0.885374 -0.082199 0.198546 0.117 Uiso 0.60(3) 1 calc R U P B 1
C14 C 0.9092(9) -0.0726(11) 0.3607(12) 0.084(4) Uani 0.60(3) 1 d . U P B 1
H14 H 0.975728 -0.090718 0.374139 0.101 Uiso 0.60(3) 1 calc R U P B 1
C15 C 0.8654(11) -0.0511(10) 0.4417(13) 0.072(3) Uani 0.60(3) 1 d . U P B 1
H15 H 0.903070 -0.053929 0.511589 0.086 Uiso 0.60(3) 1 calc R U P B 1
C10' C 0.752(3) -0.0002(16) 0.419(3) 0.066(7) Uani 0.40(3) 1 d . U P B 2
C11' C 0.696(2) 0.0028(18) 0.312(2) 0.067(6) Uani 0.40(3) 1 d . U P B 2
H11' H 0.626506 0.010676 0.301729 0.080 Uiso 0.40(3) 1 calc R U P B 2
C12' C 0.7365(19) -0.0050(15) 0.2274(18) 0.087(6) Uani 0.40(3) 1 d . U P B 2
H12' H 0.697040 0.001031 0.158782 0.104 Uiso 0.40(3) 1 calc R U P B 2
C13' C 0.8388(15) -0.0223(18) 0.2392(15) 0.087(6) Uani 0.40(3) 1 d . U P B 2
H13' H 0.866098 -0.029006 0.177836 0.104 Uiso 0.40(3) 1 calc R U P B 2
C14' C 0.8959(12) -0.0292(19) 0.3316(15) 0.083(5) Uani 0.40(3) 1 d . U P B 2
H14' H 0.964048 -0.040774 0.337581 0.099 Uiso 0.40(3) 1 calc R U P B 2
C15' C 0.853(2) -0.0187(17) 0.4288(18) 0.082(6) Uani 0.40(3) 1 d . U P B 2
H15' H 0.893536 -0.024624 0.496905 0.099 Uiso 0.40(3) 1 calc R U P B 2
C16 C 0.8022(3) 0.0577(2) 0.8056(3) 0.0666(10) Uani 1 1 d D U . . .
C17 C 0.8389(6) -0.1088(4) 0.8575(6) 0.080(3) Uani 0.827(9) 1 d D U P C 5
C18 C 0.7898(5) -0.1592(4) 0.7786(6) 0.115(2) Uani 0.827(9) 1 d D U P C 5
H18 H 0.789981 -0.146073 0.707004 0.138 Uiso 0.827(9) 1 calc R U P C 5
C19 C 0.7394(6) -0.2296(4) 0.8019(8) 0.152(4) Uani 0.827(9) 1 d D U P C 5
H19 H 0.705835 -0.264035 0.747103 0.182 Uiso 0.827(9) 1 calc R U P C 5
C20 C 0.7399(6) -0.2475(5) 0.9070(9) 0.144(3) Uani 0.827(9) 1 d D U P C 5
H20 H 0.705941 -0.294572 0.924592 0.173 Uiso 0.827(9) 1 calc R U P C 5
C21 C 0.7889(7) -0.1979(6) 0.9854(8) 0.153(4) Uani 0.827(9) 1 d D U P C 5
H21 H 0.788879 -0.211341 1.056955 0.184 Uiso 0.827(9) 1 calc R U P C 5
C22 C 0.8396(6) -0.1269(4) 0.9622(5) 0.121(3) Uani 0.827(9) 1 d D U P C 5
H22 H 0.873176 -0.092523 1.017158 0.145 Uiso 0.827(9) 1 calc R U P C 5
S2 S 0.90526(19) -0.0180(2) 0.8284(3) 0.0769(7) Uani 0.827(9) 1 d D U P C 5
C17' C 0.857(2) -0.0996(15) 0.858(3) 0.074(16) Uani 0.173(9) 1 d D U P C 6
C18' C 0.889(2) -0.1642(19) 0.797(2) 0.132(13) Uani 0.173(9) 1 d D U P C 6
H18' H 0.936428 -0.154210 0.754914 0.158 Uiso 0.173(9) 1 calc R U P C 6
C19' C 0.847(3) -0.2438(17) 0.801(2) 0.153(16) Uani 0.173(9) 1 d D U P C 6
H19' H 0.867098 -0.287224 0.760523 0.184 Uiso 0.173(9) 1 calc R U P C 6
C20' C 0.776(3) -0.2589(17) 0.863(3) 0.128(15) Uani 0.173(9) 1 d D U P C 6
H20' H 0.748716 -0.312304 0.863898 0.154 Uiso 0.173(9) 1 calc R U P C 6
C21' C 0.745(2) -0.195(2) 0.923(3) 0.19(3) Uani 0.173(9) 1 d D U P C 6
H21' H 0.696923 -0.204841 0.965524 0.229 Uiso 0.173(9) 1 calc R U P C 6
C22' C 0.787(2) -0.1150(19) 0.920(3) 0.133(16) Uani 0.173(9) 1 d D U P C 6
H22' H 0.766308 -0.071645 0.960084 0.159 Uiso 0.173(9) 1 calc R U P C 6
S2' S 0.9133(15) -0.0016(14) 0.838(2) 0.156(11) Uani 0.173(9) 1 d D U P C 6
N1 N 0.7274(2) 0.03700(18) 0.7087(2) 0.0602(8) Uani 1 1 d . U . . .
N2 N 0.8480(13) 0.2027(8) 0.8769(12) 0.092(4) Uani 0.544(18) 1 d D U P C 3
O3 O 0.8491(14) 0.1737(12) 0.7052(15) 0.096(5) Uani 0.544(18) 1 d . U P C 3
C23 C 0.838(2) 0.1503(19) 0.790(2) 0.075(6) Uani 0.544(18) 1 d . U P C 3
C24 C 0.8585(15) 0.1686(13) 0.9903(12) 0.117(5) Uani 0.544(18) 1 d D U P C 3
H24A H 0.883461 0.111530 0.991375 0.140 Uiso 0.544(18) 1 calc R U P C 3
H24B H 0.908722 0.201624 1.037982 0.140 Uiso 0.544(18) 1 calc R U P C 3
C25 C 0.7669(16) 0.1687(12) 1.0327(16) 0.139(7) Uani 0.544(18) 1 d D U P C 3
H25A H 0.742689 0.225091 1.034702 0.209 Uiso 0.544(18) 1 calc R U P C 3
H25B H 0.780358 0.145796 1.104387 0.209 Uiso 0.544(18) 1 calc R U P C 3
H25C H 0.716982 0.135087 0.987271 0.209 Uiso 0.544(18) 1 calc R U P C 3
C26 C 0.8809(12) 0.2895(9) 0.8620(11) 0.112(5) Uani 0.544(18) 1 d D U P C 3
H26A H 0.846419 0.309403 0.791888 0.135 Uiso 0.544(18) 1 calc R U P C 3
H26B H 0.860488 0.324964 0.916222 0.135 Uiso 0.544(18) 1 calc R U P C 3
C27 C 0.9893(12) 0.2987(11) 0.8692(16) 0.204(8) Uani 0.544(18) 1 d D U P C 3
H27A H 1.024090 0.282386 0.939884 0.306 Uiso 0.544(18) 1 calc R U P C 3
H27B H 1.004645 0.356144 0.856367 0.306 Uiso 0.544(18) 1 calc R U P C 3
H27C H 1.010482 0.263601 0.816154 0.306 Uiso 0.544(18) 1 calc R U P C 3
N2' N 0.8839(13) 0.1798(11) 0.8946(16) 0.092(5) Uani 0.456(18) 1 d D U P C 4
O3' O 0.8883(17) 0.1619(16) 0.726(2) 0.115(7) Uani 0.456(18) 1 d . U P C 4
C23' C 0.861(2) 0.139(2) 0.811(3) 0.076(7) Uani 0.456(18) 1 d . U P C 4
C24' C 0.874(2) 0.149(2) 1.009(2) 0.192(15) Uani 0.456(18) 1 d D U P C 4
H24C H 0.865920 0.088255 1.012867 0.231 Uiso 0.456(18) 1 calc R U P C 4
H24D H 0.927181 0.168315 1.065916 0.231 Uiso 0.456(18) 1 calc R U P C 4
C25' C 0.7780(16) 0.1954(17) 1.001(2) 0.149(9) Uani 0.456(18) 1 d D U P C 4
H25D H 0.788910 0.253575 0.987902 0.224 Uiso 0.456(18) 1 calc R U P C 4
H25E H 0.754796 0.189841 1.068004 0.224 Uiso 0.456(18) 1 calc R U P C 4
H25F H 0.728334 0.173010 0.943461 0.224 Uiso 0.456(18) 1 calc R U P C 4
C26' C 0.9323(15) 0.2613(8) 0.8991(16) 0.130(7) Uani 0.456(18) 1 d D U P C 4
H26C H 0.973815 0.263997 0.844889 0.156 Uiso 0.456(18) 1 calc R U P C 4
H26D H 0.975622 0.268807 0.969267 0.156 Uiso 0.456(18) 1 calc R U P C 4
C27' C 0.8575(18) 0.3285(15) 0.880(2) 0.193(10) Uani 0.456(18) 1 d D U P C 4
H27D H 0.803045 0.312593 0.823042 0.290 Uiso 0.456(18) 1 calc R U P C 4
H27E H 0.888131 0.378925 0.860544 0.290 Uiso 0.456(18) 1 calc R U P C 4
H27F H 0.832077 0.338229 0.944925 0.290 Uiso 0.456(18) 1 calc R U P C 4
O1 O 0.6021(2) 0.04936(17) 0.8242(2) 0.0785(8) Uani 1 1 d . U . . .
O2 O 0.5534(2) -0.01453(15) 0.6442(2) 0.0744(8) Uani 1 1 d . U . . .
S1 S 0.60740(7) 0.04772(6) 0.71269(8) 0.0624(4) Uani 1 1 d . U . . .
H16 H 0.766(2) 0.0549(19) 0.863(2) 0.055(9) Uiso 1 1 d 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 1.506(6) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 C7 1.364(7) . ?
C2 C3 1.379(6) . ?
C3 C4 1.377(6) . ?
C3 H3 0.9300 . ?
C4 C5 1.379(5) . ?
C4 H4 0.9300 . ?
C5 C6 1.386(5) . ?
C5 S1 1.749(4) . ?
C6 C7 1.374(6) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 C9 1.304(5) . ?
C8 N1 1.422(4) . ?
C8 H8 0.9300 . ?
C9 C10' 1.43(4) . ?
C9 C10 1.50(2) . ?
C9 H9 0.9300 . ?
C10 C11 1.34(3) . ?
C10 C15 1.39(2) . ?
C11 C12 1.44(3) . ?
C11 H11 0.9300 . ?
C12 C13 1.36(2) . ?
C12 H12 0.9300 . ?
C13 C14 1.387(18) . ?
C13 H13 0.9300 . ?
C14 C15 1.327(17) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C10' C15' 1.38(4) . ?
C10' C11' 1.42(5) . ?
C11' C12' 1.30(4) . ?
C11' H11' 0.9300 . ?
C12' C13' 1.39(3) . ?
C12' H12' 0.9300 . ?
C13' C14' 1.27(2) . ?
C13' H13' 0.9300 . ?
C14' C15' 1.47(3) . ?
C14' H14' 0.9300 . ?
C15' H15' 0.9300 . ?
C16 N1 1.465(5) . ?
C16 C23' 1.51(4) . ?
C16 C23 1.58(3) . ?
C16 S2' 1.757(17) . ?
C16 S2 1.827(4) . ?
C16 H16 0.947(18) . ?
C17 C18 1.350(9) . ?
C17 C22 1.353(9) . ?
C17 S2 1.780(8) . ?
C18 C19 1.376(9) . ?
C18 H18 0.9300 . ?
C19 C20 1.358(11) . ?
C19 H19 0.9300 . ?
C20 C21 1.337(11) . ?
C20 H20 0.9300 . ?
C21 C22 1.386(9) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C17' C22' 1.378(18) . ?
C17' C18' 1.401(18) . ?
C17' S2' 1.777(18) . ?
C18' C19' 1.394(17) . ?
C18' H18' 0.9300 . ?
C19' C20' 1.376(18) . ?
C19' H19' 0.9300 . ?
C20' C21' 1.397(18) . ?
C20' H20' 0.9300 . ?
C21' C22' 1.396(18) . ?
C21' H21' 0.9300 . ?
C22' H22' 0.9300 . ?
N1 S1 1.647(3) . ?
N2 C23 1.37(3) . ?
N2 C26 1.477(14) . ?
N2 C24 1.513(15) . ?
O3 C23 1.17(4) . ?
C24 C25 1.447(14) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 C27 1.463(14) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
N2' C23' 1.23(4) . ?
N2' C26' 1.452(15) . ?
N2' C24' 1.557(18) . ?
O3' C23' 1.26(5) . ?
C24' C25' 1.484(13) . ?
C24' H24C 0.9700 . ?
C24' H24D 0.9700 . ?
C25' H25D 0.9600 . ?
C25' H25E 0.9600 . ?
C25' H25F 0.9600 . ?
C26' C27' 1.463(13) . ?
C26' H26C 0.9700 . ?
C26' H26D 0.9700 . ?
C27' H27D 0.9600 . ?
C27' H27E 0.9600 . ?
C27' H27F 0.9600 . ?
O1 S1 1.426(3) . ?
O2 S1 1.421(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
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 118.1(4) . . ?
C7 C2 C1 120.9(5) . . ?
C3 C2 C1 121.0(5) . . ?
C4 C3 C2 121.5(4) . . ?
C4 C3 H3 119.3 . . ?
C2 C3 H3 119.3 . . ?
C3 C4 C5 119.5(4) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 H4 120.2 . . ?
C4 C5 C6 119.5(4) . . ?
C4 C5 S1 121.1(3) . . ?
C6 C5 S1 119.3(3) . . ?
C7 C6 C5 119.4(4) . . ?
C7 C6 H6 120.3 . . ?
C5 C6 H6 120.3 . . ?
C2 C7 C6 122.0(4) . . ?
C2 C7 H7 119.0 . . ?
C6 C7 H7 119.0 . . ?
C9 C8 N1 130.8(4) . . ?
C9 C8 H8 114.6 . . ?
N1 C8 H8 114.6 . . ?
C8 C9 C10' 126.1(15) . . ?
C8 C9 C10 122.1(8) . . ?
C8 C9 H9 119.0 . . ?
C10 C9 H9 119.0 . . ?
C11 C10 C15 118(2) . . ?
C11 C10 C9 116.4(16) . . ?
C15 C10 C9 125.5(16) . . ?
C10 C11 C12 120.5(18) . . ?
C10 C11 H11 119.8 . . ?
C12 C11 H11 119.8 . . ?
C13 C12 C11 118.3(14) . . ?
C13 C12 H12 120.8 . . ?
C11 C12 H12 120.8 . . ?
C12 C13 C14 120.5(12) . . ?
C12 C13 H13 119.8 . . ?
C14 C13 H13 119.8 . . ?
C15 C14 C13 119.4(12) . . ?
C15 C14 H14 120.3 . . ?
C13 C14 H14 120.3 . . ?
C14 C15 C10 123.2(16) . . ?
C14 C15 H15 118.4 . . ?
C10 C15 H15 118.4 . . ?
C15' C10' C11' 116(3) . . ?
C15' C10' C9 117(3) . . ?
C11' C10' C9 126(3) . . ?
C12' C11' C10' 123(3) . . ?
C12' C11' H11' 118.7 . . ?
C10' C11' H11' 118.7 . . ?
C11' C12' C13' 120(2) . . ?
C11' C12' H12' 119.8 . . ?
C13' C12' H12' 119.8 . . ?
C14' C13' C12' 121.9(17) . . ?
C14' C13' H13' 119.1 . . ?
C12' C13' H13' 119.1 . . ?
C13' C14' C15' 119.2(16) . . ?
C13' C14' H14' 120.4 . . ?
C15' C14' H14' 120.4 . . ?
C10' C15' C14' 120(2) . . ?
C10' C15' H15' 120.2 . . ?
C14' C15' H15' 120.2 . . ?
N1 C16 C23' 120.0(12) . . ?
N1 C16 C23 106.6(10) . . ?
N1 C16 S2' 119.4(10) . . ?
N1 C16 S2 111.3(3) . . ?
N1 C16 H16 104.6(19) . . ?
C23' C16 H16 111(2) . . ?
C23 C16 H16 111(2) . . ?
S2' C16 H16 110(2) . . ?
S2 C16 H16 109.9(19) . . ?
C18 C17 C22 120.2(7) . . ?
C18 C17 S2 121.8(6) . . ?
C22 C17 S2 118.0(6) . . ?
C17 C18 C19 121.4(7) . . ?
C17 C18 H18 119.3 . . ?
C19 C18 H18 119.3 . . ?
C20 C19 C18 118.3(7) . . ?
C20 C19 H19 120.8 . . ?
C18 C19 H19 120.8 . . ?
C21 C20 C19 120.4(7) . . ?
C21 C20 H20 119.8 . . ?
C19 C20 H20 119.8 . . ?
C20 C21 C22 121.4(7) . . ?
C20 C21 H21 119.3 . . ?
C22 C21 H21 119.3 . . ?
C17 C22 C21 118.2(7) . . ?
C17 C22 H22 120.9 . . ?
C21 C22 H22 120.9 . . ?
C17 S2 C16 99.7(3) . . ?
C22' C17' C18' 120.2(12) . . ?
C22' C17' S2' 127(2) . . ?
C18' C17' S2' 113(2) . . ?
C19' C18' C17' 118.9(12) . . ?
C19' C18' H18' 120.5 . . ?
C17' C18' H18' 120.5 . . ?
C20' C19' C18' 120.7(12) . . ?
C20' C19' H19' 119.6 . . ?
C18' C19' H19' 119.6 . . ?
C19' C20' C21' 120.6(12) . . ?
C19' C20' H20' 119.7 . . ?
C21' C20' H20' 119.7 . . ?
C22' C21' C20' 118.7(12) . . ?
C22' C21' H21' 120.7 . . ?
C20' C21' H21' 120.7 . . ?
C17' C22' C21' 120.9(12) . . ?
C17' C22' H22' 119.5 . . ?
C21' C22' H22' 119.5 . . ?
C16 S2' C17' 97.8(14) . . ?
C8 N1 C16 118.1(3) . . ?
C8 N1 S1 122.5(2) . . ?
C16 N1 S1 118.4(2) . . ?
C23 N2 C26 116.9(17) . . ?
C23 N2 C24 121.3(16) . . ?
C26 N2 C24 118.9(13) . . ?
O3 C23 N2 122(3) . . ?
O3 C23 C16 121(2) . . ?
N2 C23 C16 117(2) . . ?
C25 C24 N2 115.1(16) . . ?
C25 C24 H24A 108.5 . . ?
N2 C24 H24A 108.5 . . ?
C25 C24 H24B 108.5 . . ?
N2 C24 H24B 108.5 . . ?
H24A C24 H24B 107.5 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C27 C26 N2 114.2(18) . . ?
C27 C26 H26A 108.7 . . ?
N2 C26 H26A 108.7 . . ?
C27 C26 H26B 108.7 . . ?
N2 C26 H26B 108.7 . . ?
H26A C26 H26B 107.6 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C23' N2' C26' 123(2) . . ?
C23' N2' C24' 125(2) . . ?
C26' N2' C24' 112(2) . . ?
N2' C23' O3' 121(3) . . ?
N2' C23' C16 122(3) . . ?
O3' C23' C16 117(3) . . ?
C25' C24' N2' 91.0(19) . . ?
C25' C24' H24C 113.5 . . ?
N2' C24' H24C 113.5 . . ?
C25' C24' H24D 113.5 . . ?
N2' C24' H24D 113.5 . . ?
H24C C24' H24D 110.8 . . ?
C24' C25' H25D 109.5 . . ?
C24' C25' H25E 109.5 . . ?
H25D C25' H25E 109.5 . . ?
C24' C25' H25F 109.5 . . ?
H25D C25' H25F 109.5 . . ?
H25E C25' H25F 109.5 . . ?
N2' C26' C27' 111(2) . . ?
N2' C26' H26C 109.5 . . ?
C27' C26' H26C 109.5 . . ?
N2' C26' H26D 109.5 . . ?
C27' C26' H26D 109.5 . . ?
H26C C26' H26D 108.1 . . ?
C26' C27' H27D 109.5 . . ?
C26' C27' H27E 109.5 . . ?
H27D C27' H27E 109.5 . . ?
C26' C27' H27F 109.5 . . ?
H27D C27' H27F 109.5 . . ?
H27E C27' H27F 109.5 . . ?
O2 S1 O1 119.61(16) . . ?
O2 S1 N1 107.61(15) . . ?
O1 S1 N1 105.99(16) . . ?
O2 S1 C5 108.18(17) . . ?
O1 S1 C5 108.36(16) . . ?
N1 S1 C5 106.36(16) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C7 C2 C3 C4 -0.2(7) . . . . ?
C1 C2 C3 C4 -179.3(5) . . . . ?
C2 C3 C4 C5 -0.2(7) . . . . ?
C3 C4 C5 C6 0.5(6) . . . . ?
C3 C4 C5 S1 179.8(3) . . . . ?
C4 C5 C6 C7 -0.5(6) . . . . ?
S1 C5 C6 C7 -179.8(4) . . . . ?
C3 C2 C7 C6 0.3(8) . . . . ?
C1 C2 C7 C6 179.3(5) . . . . ?
C5 C6 C7 C2 0.1(7) . . . . ?
N1 C8 C9 C10' 170.4(13) . . . . ?
N1 C8 C9 C10 -169.9(9) . . . . ?
C8 C9 C10 C11 -160.9(12) . . . . ?
C8 C9 C10 C15 19.7(17) . . . . ?
C15 C10 C11 C12 -2(2) . . . . ?
C9 C10 C11 C12 178.5(13) . . . . ?
C10 C11 C12 C13 2(2) . . . . ?
C11 C12 C13 C14 0(2) . . . . ?
C12 C13 C14 C15 -0.9(18) . . . . ?
C13 C14 C15 C10 0.7(18) . . . . ?
C11 C10 C15 C14 1(2) . . . . ?
C9 C10 C15 C14 -179.8(11) . . . . ?
C8 C9 C10' C15' 32(2) . . . . ?
C8 C9 C10' C11' -158.3(19) . . . . ?
C15' C10' C11' C12' -5(4) . . . . ?
C9 C10' C11' C12' -175(2) . . . . ?
C10' C11' C12' C13' 4(4) . . . . ?
C11' C12' C13' C14' -2(3) . . . . ?
C12' C13' C14' C15' 0(3) . . . . ?
C11' C10' C15' C14' 3(3) . . . . ?
C9 C10' C15' C14' 173.9(17) . . . . ?
C13' C14' C15' C10' -1(3) . . . . ?
C22 C17 C18 C19 0.0(3) . . . . ?
S2 C17 C18 C19 179.5(5) . . . . ?
C17 C18 C19 C20 0.1(3) . . . . ?
C18 C19 C20 C21 -0.4(6) . . . . ?
C19 C20 C21 C22 0.5(8) . . . . ?
C18 C17 C22 C21 0.1(6) . . . . ?
S2 C17 C22 C21 -179.4(5) . . . . ?
C20 C21 C22 C17 -0.3(8) . . . . ?
C18 C17 S2 C16 85.7(4) . . . . ?
C22 C17 S2 C16 -94.8(5) . . . . ?
N1 C16 S2 C17 -66.5(4) . . . . ?
C22' C17' C18' C19' 0.0(3) . . . . ?
S2' C17' C18' C19' -177(2) . . . . ?
C17' C18' C19' C20' 0.1(3) . . . . ?
C18' C19' C20' C21' -0.2(7) . . . . ?
C19' C20' C21' C22' 0.1(9) . . . . ?
C18' C17' C22' C21' 0.0(7) . . . . ?
S2' C17' C22' C21' 176(3) . . . . ?
C20' C21' C22' C17' 0.0(9) . . . . ?
N1 C16 S2' C17' -63.2(18) . . . . ?
C22' C17' S2' C16 -49(2) . . . . ?
C18' C17' S2' C16 127.4(16) . . . . ?
C9 C8 N1 C16 177.4(4) . . . . ?
C9 C8 N1 S1 -13.8(6) . . . . ?
C23' C16 N1 C8 65.1(15) . . . . ?
C23 C16 N1 C8 72.3(13) . . . . ?
S2' C16 N1 C8 -46.3(10) . . . . ?
S2 C16 N1 C8 -51.5(4) . . . . ?
C23' C16 N1 S1 -104.2(15) . . . . ?
C23 C16 N1 S1 -97.0(12) . . . . ?
S2' C16 N1 S1 144.4(10) . . . . ?
S2 C16 N1 S1 139.2(2) . . . . ?
C26 N2 C23 O3 -4(3) . . . . ?
C24 N2 C23 O3 -165(2) . . . . ?
C26 N2 C23 C16 -179.5(17) . . . . ?
C24 N2 C23 C16 20(3) . . . . ?
N1 C16 C23 O3 -38(3) . . . . ?
N1 C16 C23 N2 136.8(16) . . . . ?
C23 N2 C24 C25 -99(2) . . . . ?
C26 N2 C24 C25 101(2) . . . . ?
C23 N2 C26 C27 -80(2) . . . . ?
C24 N2 C26 C27 80.8(19) . . . . ?
C26' N2' C23' O3' 8(4) . . . . ?
C24' N2' C23' O3' -167(2) . . . . ?
C26' N2' C23' C16 -174(2) . . . . ?
C24' N2' C23' C16 11(4) . . . . ?
N1 C16 C23' N2' 143(2) . . . . ?
N1 C16 C23' O3' -39(3) . . . . ?
C23' N2' C24' C25' -99(3) . . . . ?
C26' N2' C24' C25' 86(3) . . . . ?
C23' N2' C26' C27' 90(3) . . . . ?
C24' N2' C26' C27' -94(2) . . . . ?
C8 N1 S1 O2 43.2(3) . . . . ?
C16 N1 S1 O2 -148.0(3) . . . . ?
C8 N1 S1 O1 172.2(3) . . . . ?
C16 N1 S1 O1 -18.9(3) . . . . ?
C8 N1 S1 C5 -72.6(3) . . . . ?
C16 N1 S1 C5 96.3(3) . . . . ?
C4 C5 S1 O2 -21.8(4) . . . . ?
C6 C5 S1 O2 157.5(3) . . . . ?
C4 C5 S1 O1 -152.9(3) . . . . ?
C6 C5 S1 O1 26.4(4) . . . . ?
C4 C5 S1 N1 93.5(3) . . . . ?
C6 C5 S1 N1 -87.1(3) . . . . ?

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
C4 H4 O2 0.93 2.45 3.342(5) 160.4 3_656 yes
C9 H9^a O2 0.93 2.38 2.963(5) 120.9 . yes
C25^c H25C^c O1 0.96 2.70 3.64(2) 166.6 . yes
C16 H16 O1 0.947(18) 2.19(3) 2.772(5) 119(2) . yes
C4 H4 O2 0.93 2.45 3.342(5) 160.4 3_656 yes
C9 H9^a O2 0.93 2.38 2.963(5) 120.9 . yes
C25^c H25C^c O1 0.96 2.70 3.64(2) 166.6 . yes
C16 H16 O1 0.947(18) 2.19(3) 2.772(5) 119(2) . yes

_refine_diff_density_max         0.403
_refine_diff_density_min         -0.220
_refine_diff_density_rms         0.048

