# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2019

####################################################################### 
# 
# 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 1917697'
loop_
_audit_author_name
_audit_author_address
'Prof. Sangit Kumar'
;IIndian Institute of Science Education and Research  Bhopal
India
;
_audit_update_record             
;
2019-08-27 deposited with the CCDC.	2019-09-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C41 H33 N S'
_chemical_formula_weight         571.74

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'
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                   19.1422(13)
_cell_length_b                   8.1961(5)
_cell_length_c                   19.5225(14)
_cell_angle_alpha                90
_cell_angle_beta                 95.423(2)
_cell_angle_gamma                90
_cell_volume                     3049.2(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    140(2)
_cell_measurement_reflns_used    9919
_cell_measurement_theta_min      8.22
_cell_measurement_theta_max      61.08

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.245
_exptl_crystal_F_000             1208
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.330
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_min          0.210
_exptl_absorpt_coefficient_mu    0.137
_shelx_estimated_absorpt_T_min   0.956
_shelx_estimated_absorpt_T_max   0.972
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?

_diffrn_ambient_temperature      140(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            51404
_diffrn_reflns_av_unetI/netI     0.0824
_diffrn_reflns_av_R_equivalents  0.0800
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.261
_diffrn_reflns_theta_max         30.587
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             9320
_reflns_number_gt                5961
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'


_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)+(0.0323P)²+2.2859P] 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         9320
_refine_ls_number_parameters     388
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1224
_refine_ls_R_factor_gt           0.0651
_refine_ls_wR_factor_ref         0.1220
_refine_ls_wR_factor_gt          0.1057
_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
S1 S 0.59188(2) 0.86364(6) 0.43072(2) 0.02293(11) Uani 1 1 d . . . . .
N1 N 0.55063(7) 1.10363(17) 0.32167(8) 0.0194(3) Uani 1 1 d . . . . .
C1 C 0.62918(9) 0.8773(2) 0.35144(9) 0.0193(4) Uani 1 1 d . . . . .
C2 C 0.68230(9) 0.7707(2) 0.33666(10) 0.0249(4) Uani 1 1 d . . . . .
H2 H 0.6957 0.6836 0.3673 0.030 Uiso 1 1 calc R U . . .
C3 C 0.71576(9) 0.7916(3) 0.27723(10) 0.0277(4) Uani 1 1 d . . . . .
H3 H 0.7531 0.7212 0.2678 0.033 Uiso 1 1 calc R U . . .
C4 C 0.69447(9) 0.9150(2) 0.23186(10) 0.0257(4) Uani 1 1 d . . . . .
H4 H 0.7177 0.9301 0.1915 0.031 Uiso 1 1 calc R U . . .
C5 C 0.63912(9) 1.0176(2) 0.24478(10) 0.0226(4) Uani 1 1 d . . . . .
H5 H 0.6237 1.0991 0.2122 0.027 Uiso 1 1 calc R U . . .
C6 C 0.60626(9) 1.0012(2) 0.30540(9) 0.0185(4) Uani 1 1 d . . . . .
C7 C 0.49252(9) 1.0308(2) 0.34950(9) 0.0176(4) Uani 1 1 d . . . . .
C8 C 0.50455(9) 0.9070(2) 0.39858(9) 0.0175(4) Uani 1 1 d . . . . .
C9 C 0.44913(9) 0.8249(2) 0.42389(9) 0.0194(4) Uani 1 1 d . . . . .
H9 H 0.4584 0.7365 0.4549 0.023 Uiso 1 1 calc R U . . .
C10 C 0.37983(9) 0.8703(2) 0.40447(9) 0.0191(4) Uani 1 1 d . . . . .
C11 C 0.36821(9) 0.9981(2) 0.35767(9) 0.0204(4) Uani 1 1 d . . . . .
H11 H 0.3215 1.0335 0.3449 0.024 Uiso 1 1 calc R U . . .
C12 C 0.42341(9) 1.0749(2) 0.32927(9) 0.0198(4) Uani 1 1 d . . . . .
H12 H 0.4139 1.1581 0.2958 0.024 Uiso 1 1 calc R U . . .
C13 C 0.32163(9) 0.7845(2) 0.43506(9) 0.0192(4) Uani 1 1 d . . . . .
C14 C 0.32151(9) 0.6146(2) 0.44040(9) 0.0206(4) Uani 1 1 d . . . . .
H14 H 0.3575 0.5531 0.4222 0.025 Uiso 1 1 calc R U . . .
C15 C 0.26941(9) 0.5345(2) 0.47203(9) 0.0201(4) Uani 1 1 d . . . . .
H15 H 0.2701 0.4187 0.4748 0.024 Uiso 1 1 calc R U . . .
C16 C 0.21607(9) 0.6204(2) 0.49985(9) 0.0180(4) Uani 1 1 d . . . . .
C17 C 0.21654(9) 0.7902(2) 0.49486(10) 0.0218(4) Uani 1 1 d . . . . .
H17 H 0.1812 0.8518 0.5141 0.026 Uiso 1 1 calc R U . . .
C18 C 0.26788(9) 0.8704(2) 0.46216(10) 0.0226(4) Uani 1 1 d . . . . .
H18 H 0.2663 0.9859 0.4582 0.027 Uiso 1 1 calc R U . . .
C19 C 0.16436(8) 0.5309(2) 0.53911(9) 0.0177(4) Uani 1 1 d . . . . .
C20 C 0.12772(9) 0.4029(2) 0.51047(9) 0.0165(4) Uani 1 1 d . . . . .
C21 C 0.16106(9) 0.5838(2) 0.61184(9) 0.0176(4) Uani 1 1 d . . . . .
C22 C 0.09805(9) 0.5873(2) 0.64285(9) 0.0206(4) Uani 1 1 d . . . . .
H22 H 0.0559 0.5531 0.6173 0.025 Uiso 1 1 calc R U . . .
C23 C 0.09617(10) 0.6398(2) 0.71017(10) 0.0256(4) Uani 1 1 d . . . . .
H23 H 0.0529 0.6417 0.7303 0.031 Uiso 1 1 calc R U . . .
C24 C 0.15723(11) 0.6895(2) 0.74826(10) 0.0276(4) Uani 1 1 d . . . . .
H24 H 0.1560 0.7248 0.7945 0.033 Uiso 1 1 calc R U . . .
C25 C 0.21997(11) 0.6872(2) 0.71840(10) 0.0283(4) Uani 1 1 d . . . . .
H25 H 0.2620 0.7202 0.7444 0.034 Uiso 1 1 calc R U . . .
C26 C 0.22181(10) 0.6369(2) 0.65081(10) 0.0244(4) Uani 1 1 d . . . . .
H26 H 0.2651 0.6387 0.6306 0.029 Uiso 1 1 calc R U . . .
C27 C 0.09118(9) 0.2788(2) 0.55069(9) 0.0162(3) Uani 1 1 d . . . . .
C28 C 0.01963(9) 0.2491(2) 0.53782(10) 0.0221(4) Uani 1 1 d . . . . .
H28 H -0.0081 0.3151 0.5057 0.026 Uiso 1 1 calc R U . . .
C29 C -0.01150(10) 0.1235(2) 0.57165(11) 0.0273(4) Uani 1 1 d . . . . .
H29 H -0.0607 0.1066 0.5637 0.033 Uiso 1 1 calc R U . . .
C30 C 0.02837(10) 0.0226(2) 0.61682(10) 0.0264(4) Uani 1 1 d . . . . .
H30 H 0.0068 -0.0639 0.6395 0.032 Uiso 1 1 calc R U . . .
C31 C 0.09971(10) 0.0488(2) 0.62860(10) 0.0254(4) Uani 1 1 d . . . . .
H31 H 0.1276 -0.0212 0.6588 0.030 Uiso 1 1 calc R U . . .
C32 C 0.13067(9) 0.1772(2) 0.59644(9) 0.0219(4) Uani 1 1 d . . . . .
H32 H 0.1796 0.1960 0.6058 0.026 Uiso 1 1 calc R U . . .
C33 C 0.12523(8) 0.3634(2) 0.43564(9) 0.0172(3) Uani 1 1 d . . . . .
C34 C 0.14250(9) 0.2064(2) 0.41576(10) 0.0236(4) Uani 1 1 d . . . . .
H34 H 0.1570 0.1278 0.4499 0.028 Uiso 1 1 calc R U . . .
C35 C 0.13895(10) 0.1631(2) 0.34705(10) 0.0291(5) Uani 1 1 d . . . . .
H35 H 0.1526 0.0566 0.3344 0.035 Uiso 1 1 calc R U . . .
C36 C 0.11569(10) 0.2741(3) 0.29666(10) 0.0280(4) Uani 1 1 d . . . . .
H36 H 0.1122 0.2437 0.2495 0.034 Uiso 1 1 calc R U . . .
C37 C 0.09759(10) 0.4298(3) 0.31562(10) 0.0274(4) Uani 1 1 d . . . . .
H37 H 0.0813 0.5065 0.2813 0.033 Uiso 1 1 calc R U . . .
C38 C 0.10308(9) 0.4750(2) 0.38449(9) 0.0228(4) Uani 1 1 d . . . . .
H38 H 0.0916 0.5832 0.3968 0.027 Uiso 1 1 calc R U . . .
C39 C 0.54252(10) 1.2662(2) 0.29032(10) 0.0236(4) Uani 1 1 d . . . . .
H39A H 0.5058 1.2620 0.2511 0.028 Uiso 1 1 calc R U . . .
H39B H 0.5871 1.2985 0.2723 0.028 Uiso 1 1 calc R U . . .
C40 C 0.52256(10) 1.3935(2) 0.34183(10) 0.0251(4) Uani 1 1 d . . . . .
H40A H 0.5200 1.5018 0.3192 0.030 Uiso 1 1 calc R U . . .
H40B H 0.4754 1.3676 0.3557 0.030 Uiso 1 1 calc R U . . .
C41 C 0.57382(11) 1.4023(3) 0.40534(11) 0.0357(5) Uani 1 1 d . . . . .
H41A H 0.5584 1.4859 0.4365 0.054 Uiso 1 1 calc R U . . .
H41B H 0.5759 1.2962 0.4286 0.054 Uiso 1 1 calc R U . . .
H41C H 0.6205 1.4305 0.3921 0.054 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 C8 1.7652(17) . ?
S1 C1 1.7684(18) . ?
N1 C6 1.415(2) . ?
N1 C7 1.416(2) . ?
N1 C39 1.468(2) . ?
C1 C2 1.391(3) . ?
C1 C6 1.399(2) . ?
C2 C3 1.388(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.380(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.394(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.398(2) . ?
C5 H5 0.9500 . ?
C7 C12 1.392(2) . ?
C7 C8 1.400(2) . ?
C8 C9 1.386(2) . ?
C9 C10 1.395(2) . ?
C9 H9 0.9500 . ?
C10 C11 1.394(3) . ?
C10 C13 1.490(2) . ?
C11 C12 1.389(2) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C18 1.392(2) . ?
C13 C14 1.396(3) . ?
C14 C15 1.387(2) . ?
C14 H14 0.9500 . ?
C15 C16 1.392(2) . ?
C15 H15 0.9500 . ?
C16 C17 1.395(3) . ?
C16 C19 1.500(2) . ?
C17 C18 1.387(2) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C20 1.353(2) . ?
C19 C21 1.492(2) . ?
C20 C33 1.493(2) . ?
C20 C27 1.498(2) . ?
C21 C26 1.398(2) . ?
C21 C22 1.400(2) . ?
C22 C23 1.387(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.386(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.384(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.386(3) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C28 1.391(2) . ?
C27 C32 1.391(2) . ?
C28 C29 1.388(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.385(3) . ?
C29 H29 0.9500 . ?
C30 C31 1.380(3) . ?
C30 H30 0.9500 . ?
C31 C32 1.387(3) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 C38 1.390(2) . ?
C33 C34 1.393(3) . ?
C34 C35 1.383(3) . ?
C34 H34 0.9500 . ?
C35 C36 1.382(3) . ?
C35 H35 0.9500 . ?
C36 C37 1.382(3) . ?
C36 H36 0.9500 . ?
C37 C38 1.389(3) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
C39 C40 1.523(3) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 C41 1.508(3) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 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
C8 S1 C1 97.09(8) . . ?
C6 N1 C7 118.12(14) . . ?
C6 N1 C39 119.77(14) . . ?
C7 N1 C39 119.14(14) . . ?
C2 C1 C6 120.91(17) . . ?
C2 C1 S1 120.35(14) . . ?
C6 C1 S1 118.69(13) . . ?
C3 C2 C1 120.00(18) . . ?
C3 C2 H2 120.0 . . ?
C1 C2 H2 120.0 . . ?
C4 C3 C2 119.67(18) . . ?
C4 C3 H3 120.2 . . ?
C2 C3 H3 120.2 . . ?
C3 C4 C5 120.63(18) . . ?
C3 C4 H4 119.7 . . ?
C5 C4 H4 119.7 . . ?
C4 C5 C6 120.36(18) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 H5 119.8 . . ?
C5 C6 C1 118.33(16) . . ?
C5 C6 N1 122.77(16) . . ?
C1 C6 N1 118.90(15) . . ?
C12 C7 C8 118.24(15) . . ?
C12 C7 N1 122.79(16) . . ?
C8 C7 N1 118.96(15) . . ?
C9 C8 C7 120.92(16) . . ?
C9 C8 S1 120.44(13) . . ?
C7 C8 S1 118.57(13) . . ?
C8 C9 C10 120.91(16) . . ?
C8 C9 H9 119.5 . . ?
C10 C9 H9 119.5 . . ?
C11 C10 C9 117.86(16) . . ?
C11 C10 C13 122.60(15) . . ?
C9 C10 C13 119.52(16) . . ?
C12 C11 C10 121.45(16) . . ?
C12 C11 H11 119.3 . . ?
C10 C11 H11 119.3 . . ?
C11 C12 C7 120.47(16) . . ?
C11 C12 H12 119.8 . . ?
C7 C12 H12 119.8 . . ?
C18 C13 C14 118.01(16) . . ?
C18 C13 C10 121.39(16) . . ?
C14 C13 C10 120.52(16) . . ?
C15 C14 C13 120.78(17) . . ?
C15 C14 H14 119.6 . . ?
C13 C14 H14 119.6 . . ?
C14 C15 C16 121.26(17) . . ?
C14 C15 H15 119.4 . . ?
C16 C15 H15 119.4 . . ?
C15 C16 C17 117.88(16) . . ?
C15 C16 C19 119.71(16) . . ?
C17 C16 C19 122.19(16) . . ?
C18 C17 C16 120.96(17) . . ?
C18 C17 H17 119.5 . . ?
C16 C17 H17 119.5 . . ?
C17 C18 C13 121.09(17) . . ?
C17 C18 H18 119.5 . . ?
C13 C18 H18 119.5 . . ?
C20 C19 C21 123.49(16) . . ?
C20 C19 C16 120.63(16) . . ?
C21 C19 C16 115.70(15) . . ?
C19 C20 C33 122.68(15) . . ?
C19 C20 C27 124.01(16) . . ?
C33 C20 C27 113.10(14) . . ?
C26 C21 C22 117.69(17) . . ?
C26 C21 C19 120.05(16) . . ?
C22 C21 C19 122.22(15) . . ?
C23 C22 C21 121.11(17) . . ?
C23 C22 H22 119.4 . . ?
C21 C22 H22 119.4 . . ?
C24 C23 C22 120.24(18) . . ?
C24 C23 H23 119.9 . . ?
C22 C23 H23 119.9 . . ?
C25 C24 C23 119.45(18) . . ?
C25 C24 H24 120.3 . . ?
C23 C24 H24 120.3 . . ?
C24 C25 C26 120.41(18) . . ?
C24 C25 H25 119.8 . . ?
C26 C25 H25 119.8 . . ?
C25 C26 C21 121.08(18) . . ?
C25 C26 H26 119.5 . . ?
C21 C26 H26 119.5 . . ?
C28 C27 C32 118.51(16) . . ?
C28 C27 C20 121.67(16) . . ?
C32 C27 C20 119.39(15) . . ?
C29 C28 C27 120.26(17) . . ?
C29 C28 H28 119.9 . . ?
C27 C28 H28 119.9 . . ?
C30 C29 C28 120.71(17) . . ?
C30 C29 H29 119.6 . . ?
C28 C29 H29 119.6 . . ?
C31 C30 C29 119.36(17) . . ?
C31 C30 H30 120.3 . . ?
C29 C30 H30 120.3 . . ?
C30 C31 C32 120.07(17) . . ?
C30 C31 H31 120.0 . . ?
C32 C31 H31 120.0 . . ?
C31 C32 C27 121.04(17) . . ?
C31 C32 H32 119.5 . . ?
C27 C32 H32 119.5 . . ?
C38 C33 C34 118.14(17) . . ?
C38 C33 C20 122.66(16) . . ?
C34 C33 C20 119.13(16) . . ?
C35 C34 C33 121.07(18) . . ?
C35 C34 H34 119.5 . . ?
C33 C34 H34 119.5 . . ?
C36 C35 C34 120.30(18) . . ?
C36 C35 H35 119.8 . . ?
C34 C35 H35 119.8 . . ?
C37 C36 C35 119.28(18) . . ?
C37 C36 H36 120.4 . . ?
C35 C36 H36 120.4 . . ?
C36 C37 C38 120.49(19) . . ?
C36 C37 H37 119.8 . . ?
C38 C37 H37 119.8 . . ?
C37 C38 C33 120.67(18) . . ?
C37 C38 H38 119.7 . . ?
C33 C38 H38 119.7 . . ?
N1 C39 C40 111.71(15) . . ?
N1 C39 H39A 109.3 . . ?
C40 C39 H39A 109.3 . . ?
N1 C39 H39B 109.3 . . ?
C40 C39 H39B 109.3 . . ?
H39A C39 H39B 107.9 . . ?
C41 C40 C39 113.02(16) . . ?
C41 C40 H40A 109.0 . . ?
C39 C40 H40A 109.0 . . ?
C41 C40 H40B 109.0 . . ?
C39 C40 H40B 109.0 . . ?
H40A C40 H40B 107.8 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C8 S1 C1 C2 -142.18(15) . . . . ?
C8 S1 C1 C6 40.45(15) . . . . ?
C6 C1 C2 C3 3.2(3) . . . . ?
S1 C1 C2 C3 -174.07(14) . . . . ?
C1 C2 C3 C4 -2.2(3) . . . . ?
C2 C3 C4 C5 -0.8(3) . . . . ?
C3 C4 C5 C6 2.7(3) . . . . ?
C4 C5 C6 C1 -1.6(3) . . . . ?
C4 C5 C6 N1 178.97(16) . . . . ?
C2 C1 C6 C5 -1.3(3) . . . . ?
S1 C1 C6 C5 176.01(13) . . . . ?
C2 C1 C6 N1 178.12(16) . . . . ?
S1 C1 C6 N1 -4.5(2) . . . . ?
C7 N1 C6 C5 137.07(17) . . . . ?
C39 N1 C6 C5 -23.3(2) . . . . ?
C7 N1 C6 C1 -42.4(2) . . . . ?
C39 N1 C6 C1 157.30(16) . . . . ?
C6 N1 C7 C12 -137.90(18) . . . . ?
C39 N1 C7 C12 22.6(2) . . . . ?
C6 N1 C7 C8 40.9(2) . . . . ?
C39 N1 C7 C8 -158.60(16) . . . . ?
C12 C7 C8 C9 3.1(3) . . . . ?
N1 C7 C8 C9 -175.76(16) . . . . ?
C12 C7 C8 S1 -173.95(13) . . . . ?
N1 C7 C8 S1 7.2(2) . . . . ?
C1 S1 C8 C9 141.14(15) . . . . ?
C1 S1 C8 C7 -41.76(16) . . . . ?
C7 C8 C9 C10 -4.1(3) . . . . ?
S1 C8 C9 C10 172.91(14) . . . . ?
C8 C9 C10 C11 1.5(3) . . . . ?
C8 C9 C10 C13 -177.26(16) . . . . ?
C9 C10 C11 C12 2.1(3) . . . . ?
C13 C10 C11 C12 -179.23(17) . . . . ?
C10 C11 C12 C7 -3.0(3) . . . . ?
C8 C7 C12 C11 0.4(3) . . . . ?
N1 C7 C12 C11 179.24(16) . . . . ?
C11 C10 C13 C18 -47.1(3) . . . . ?
C9 C10 C13 C18 131.57(19) . . . . ?
C11 C10 C13 C14 136.14(19) . . . . ?
C9 C10 C13 C14 -45.2(3) . . . . ?
C18 C13 C14 C15 -0.2(3) . . . . ?
C10 C13 C14 C15 176.65(16) . . . . ?
C13 C14 C15 C16 -0.5(3) . . . . ?
C14 C15 C16 C17 0.1(3) . . . . ?
C14 C15 C16 C19 -174.59(16) . . . . ?
C15 C16 C17 C18 1.1(3) . . . . ?
C19 C16 C17 C18 175.62(17) . . . . ?
C16 C17 C18 C13 -1.9(3) . . . . ?
C14 C13 C18 C17 1.4(3) . . . . ?
C10 C13 C18 C17 -175.45(17) . . . . ?
C15 C16 C19 C20 -54.4(2) . . . . ?
C17 C16 C19 C20 131.19(19) . . . . ?
C15 C16 C19 C21 120.92(18) . . . . ?
C17 C16 C19 C21 -53.5(2) . . . . ?
C21 C19 C20 C33 172.79(15) . . . . ?
C16 C19 C20 C33 -12.3(2) . . . . ?
C21 C19 C20 C27 -12.9(3) . . . . ?
C16 C19 C20 C27 162.04(16) . . . . ?
C20 C19 C21 C26 141.18(18) . . . . ?
C16 C19 C21 C26 -34.0(2) . . . . ?
C20 C19 C21 C22 -40.8(3) . . . . ?
C16 C19 C21 C22 144.04(17) . . . . ?
C26 C21 C22 C23 -0.8(3) . . . . ?
C19 C21 C22 C23 -178.81(16) . . . . ?
C21 C22 C23 C24 -0.3(3) . . . . ?
C22 C23 C24 C25 0.4(3) . . . . ?
C23 C24 C25 C26 0.5(3) . . . . ?
C24 C25 C26 C21 -1.6(3) . . . . ?
C22 C21 C26 C25 1.7(3) . . . . ?
C19 C21 C26 C25 179.79(17) . . . . ?
C19 C20 C27 C28 122.61(19) . . . . ?
C33 C20 C27 C28 -62.6(2) . . . . ?
C19 C20 C27 C32 -65.1(2) . . . . ?
C33 C20 C27 C32 109.77(18) . . . . ?
C32 C27 C28 C29 1.8(3) . . . . ?
C20 C27 C28 C29 174.24(17) . . . . ?
C27 C28 C29 C30 -2.2(3) . . . . ?
C28 C29 C30 C31 0.6(3) . . . . ?
C29 C30 C31 C32 1.3(3) . . . . ?
C30 C31 C32 C27 -1.7(3) . . . . ?
C28 C27 C32 C31 0.1(3) . . . . ?
C20 C27 C32 C31 -172.50(17) . . . . ?
C19 C20 C33 C38 -56.3(2) . . . . ?
C27 C20 C33 C38 128.82(17) . . . . ?
C19 C20 C33 C34 126.86(18) . . . . ?
C27 C20 C33 C34 -48.0(2) . . . . ?
C38 C33 C34 C35 1.1(3) . . . . ?
C20 C33 C34 C35 178.12(16) . . . . ?
C33 C34 C35 C36 -2.3(3) . . . . ?
C34 C35 C36 C37 1.5(3) . . . . ?
C35 C36 C37 C38 0.4(3) . . . . ?
C36 C37 C38 C33 -1.5(3) . . . . ?
C34 C33 C38 C37 0.8(3) . . . . ?
C20 C33 C38 C37 -176.10(16) . . . . ?
C6 N1 C39 C40 -139.37(16) . . . . ?
C7 N1 C39 C40 60.5(2) . . . . ?
N1 C39 C40 C41 55.9(2) . . . . ?

_refine_diff_density_max         0.351
_refine_diff_density_min         -0.356
_refine_diff_density_rms         0.063

