# Electronic Supplementary Material (ESI) for Chemical Communications.
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1891300'
loop_
_audit_author_name
_audit_author_address
'Jayachandran Karunakaran'
;University of Madras, Guindy campus,chennai-25
India
;
_audit_update_record             
;
2019-01-16 deposited with the CCDC.	2020-11-05 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         'C34 H20 S'
_chemical_formula_sum            'C34 H20 S'
_chemical_formula_weight         460.56

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                   10.7856(6)
_cell_length_b                   24.1392(14)
_cell_length_c                   9.3144(6)
_cell_angle_alpha                90
_cell_angle_beta                 94.959(2)
_cell_angle_gamma                90
_cell_volume                     2416.0(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    26342
_cell_measurement_theta_min      2.35
_cell_measurement_theta_max      22.506

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            COLORLESS
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'NOT MEASURED'
_exptl_crystal_density_diffrn    1.266
_exptl_crystal_F_000             960
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    0.155
_shelx_estimated_absorpt_T_min   0.963
_shelx_estimated_absorpt_T_max   0.977
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.8881
_exptl_absorpt_correction_T_max  0.9453
_exptl_absorpt_process_details   SADABS-2012/1
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker Kappa APEXII CCD'
_diffrn_measurement_method       'ω and φ scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            25863
_diffrn_reflns_av_unetI/netI     0.0465
_diffrn_reflns_av_R_equivalents  0.0495
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         2.075
_diffrn_reflns_theta_max         25.973
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             4727
_reflns_number_gt                2838
_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, 2012)'
_computing_cell_refinement       'APEX2/SAINT (Bruker, 2012)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2012)'
_computing_structure_solution    'SHELXS-1997 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'ORTEP3 for windows (Farrugia, 2012)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0971P)²+1.4204P] 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         4727
_refine_ls_number_parameters     316
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.1137
_refine_ls_R_factor_gt           0.0613
_refine_ls_wR_factor_ref         0.2012
_refine_ls_wR_factor_gt          0.1645
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.112
_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
C1 C 0.3494(3) 0.10726(13) 0.6901(3) 0.0453(8) Uani 1 1 d . . . . .
C2 C 0.2438(3) 0.07438(14) 0.6745(4) 0.0532(9) Uani 1 1 d . . . . .
H2 H 0.1650 0.0903 0.6634 0.064 Uiso 1 1 calc R U . . .
C3 C 0.2573(3) 0.01788(15) 0.6758(4) 0.0598(10) Uani 1 1 d . . . . .
H3 H 0.1873 -0.0047 0.6662 0.072 Uiso 1 1 calc R U . . .
C4 C 0.3749(3) -0.00566(15) 0.6912(4) 0.0624(10) Uani 1 1 d . . . . .
H4 H 0.3831 -0.0440 0.6911 0.075 Uiso 1 1 calc R U . . .
C5 C 0.4798(3) 0.02704(14) 0.7065(4) 0.0561(9) Uani 1 1 d . . . . .
H5 H 0.5581 0.0107 0.7156 0.067 Uiso 1 1 calc R U . . .
C6 C 0.4692(3) 0.08459(12) 0.7085(3) 0.0406(7) Uani 1 1 d . . . . .
C7 C 0.5648(3) 0.12767(11) 0.7282(3) 0.0381(7) Uani 1 1 d . . . . .
C8 C 0.5112(3) 0.18077(12) 0.7159(3) 0.0403(7) Uani 1 1 d . . . . .
C9 C 0.5804(3) 0.23032(12) 0.7279(3) 0.0397(7) Uani 1 1 d . . . . .
C10 C 0.7077(3) 0.22438(12) 0.7593(3) 0.0426(8) Uani 1 1 d . . . . .
C11 C 0.7635(3) 0.17137(12) 0.7802(3) 0.0416(7) Uani 1 1 d . . . . .
C12 C 0.6940(3) 0.12296(12) 0.7631(3) 0.0396(7) Uani 1 1 d . . . . .
C13 C 0.7569(3) 0.06819(12) 0.7866(3) 0.0400(7) Uani 1 1 d . . . . .
C14 C 0.8113(3) 0.04250(14) 0.6745(4) 0.0546(9) Uani 1 1 d . . . . .
H14 H 0.8041 0.0583 0.5831 0.065 Uiso 1 1 calc R U . . .
C15 C 0.8765(4) -0.00679(15) 0.6985(4) 0.0644(10) Uani 1 1 d . . . . .
H15 H 0.9129 -0.0238 0.6230 0.077 Uiso 1 1 calc R U . . .
C16 C 0.8873(3) -0.03030(14) 0.8316(5) 0.0619(10) Uani 1 1 d . . . . .
H16 H 0.9320 -0.0630 0.8472 0.074 Uiso 1 1 calc R U . . .
C17 C 0.8322(3) -0.00575(14) 0.9430(4) 0.0575(9) Uani 1 1 d . . . . .
H17 H 0.8386 -0.0221 1.0337 0.069 Uiso 1 1 calc R U . . .
C18 C 0.7673(3) 0.04321(13) 0.9201(4) 0.0495(8) Uani 1 1 d . . . . .
H18 H 0.7300 0.0596 0.9959 0.059 Uiso 1 1 calc R U . . .
C19 C 0.8964(3) 0.17952(13) 0.8286(4) 0.0480(8) Uani 1 1 d . . . . .
C20 C 0.9182(3) 0.23676(14) 0.8325(4) 0.0577(9) Uani 1 1 d D . . . .
C21 C 0.8076(3) 0.26929(13) 0.7764(4) 0.0591(10) Uani 1 1 d D . . . .
C22 C 0.7991(4) 0.32022(15) 0.8604(6) 0.0838(14) Uani 1 1 d D . . . .
H22 H 0.7294 0.3317 0.9047 0.101 Uiso 1 1 calc R U . . .
C23 C 0.9195(4) 0.35107(16) 0.8639(6) 0.1022(18) Uani 1 1 d D . . . .
H23 H 0.9222 0.3881 0.8373 0.123 Uiso 1 1 calc R U . . .
C24 C 1.0316(4) 0.32100(16) 0.9105(7) 0.110(2) Uani 1 1 d D . . . .
H24 H 1.1031 0.3390 0.9490 0.132 Uiso 1 1 calc R U . . .
C25 C 1.0271(3) 0.26017(15) 0.8939(5) 0.0663(11) Uani 1 1 d D . . . .
C26 C 1.1204(4) 0.22320(18) 0.9449(5) 0.0792(13) Uani 1 1 d . . . . .
H26 H 1.1956 0.2370 0.9866 0.095 Uiso 1 1 calc R U . . .
C27 C 1.1033(3) 0.16702(17) 0.9347(5) 0.0697(11) Uani 1 1 d . . . . .
H27 H 1.1686 0.1436 0.9660 0.084 Uiso 1 1 calc R U . . .
C28 C 0.9919(3) 0.14435(15) 0.8793(4) 0.0557(9) Uani 1 1 d . . . . .
H28 H 0.9811 0.1061 0.8760 0.067 Uiso 1 1 calc R U . . .
C29 C 0.5176(3) 0.28509(12) 0.7128(3) 0.0410(7) Uani 1 1 d . . . . .
C30 C 0.5342(3) 0.31916(13) 0.5970(4) 0.0513(9) Uani 1 1 d . . . . .
H30 H 0.5849 0.3077 0.5269 0.062 Uiso 1 1 calc R U . . .
C31 C 0.4760(4) 0.37026(14) 0.5845(4) 0.0591(10) Uani 1 1 d . . . . .
H31 H 0.4880 0.3930 0.5064 0.071 Uiso 1 1 calc R U . . .
C32 C 0.4007(3) 0.38723(14) 0.6871(4) 0.0568(9) Uani 1 1 d . . . . .
H32 H 0.3613 0.4215 0.6786 0.068 Uiso 1 1 calc R U . . .
C33 C 0.3837(4) 0.35405(15) 0.8012(5) 0.0664(11) Uani 1 1 d . . . . .
H33 H 0.3331 0.3658 0.8712 0.080 Uiso 1 1 calc R U . . .
C34 C 0.4411(3) 0.30286(14) 0.8142(4) 0.0577(10) Uani 1 1 d . . . . .
H34 H 0.4279 0.2802 0.8922 0.069 Uiso 1 1 calc R U . . .
S1 S 0.34904(8) 0.17947(3) 0.69171(10) 0.0512(3) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.386(4) . ?
C1 C6 1.400(4) . ?
C1 S1 1.743(3) . ?
C2 C3 1.372(5) . ?
C2 H2 0.9300 . ?
C3 C4 1.386(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.376(5) . ?
C4 H4 0.9300 . ?
C5 C6 1.394(4) . ?
C5 H5 0.9300 . ?
C6 C7 1.465(4) . ?
C7 C8 1.407(4) . ?
C7 C12 1.408(4) . ?
C8 C9 1.409(4) . ?
C8 S1 1.745(3) . ?
C9 C10 1.387(4) . ?
C9 C29 1.486(4) . ?
C10 C11 1.420(4) . ?
C10 C21 1.527(4) . ?
C11 C12 1.390(4) . ?
C11 C19 1.479(4) . ?
C12 C13 1.494(4) . ?
C13 C18 1.378(4) . ?
C13 C14 1.387(4) . ?
C14 C15 1.390(5) . ?
C14 H14 0.9300 . ?
C15 C16 1.359(5) . ?
C15 H15 0.9300 . ?
C16 C17 1.374(5) . ?
C16 H16 0.9300 . ?
C17 C18 1.380(5) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 C28 1.386(4) . ?
C19 C20 1.402(4) . ?
C20 C25 1.382(4) . ?
C20 C21 1.485(4) . ?
C21 C22 1.464(5) . ?
C22 C23 1.495(5) . ?
C22 H22 0.9300 . ?
C23 C24 1.444(5) . ?
C23 H23 0.9300 . ?
C24 C25 1.477(5) . ?
C24 H24 0.9300 . ?
C25 C26 1.398(5) . ?
C26 C27 1.371(5) . ?
C26 H26 0.9300 . ?
C27 C28 1.380(5) . ?
C27 H27 0.9300 . ?
C28 H28 0.9300 . ?
C29 C34 1.375(4) . ?
C29 C30 1.380(4) . ?
C30 C31 1.385(4) . ?
C30 H30 0.9300 . ?
C31 C32 1.369(5) . ?
C31 H31 0.9300 . ?
C32 C33 1.356(5) . ?
C32 H32 0.9300 . ?
C33 C34 1.383(5) . ?
C33 H33 0.9300 . ?
C34 H34 0.9300 . ?

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 C6 122.0(3) . . ?
C2 C1 S1 124.8(3) . . ?
C6 C1 S1 113.1(2) . . ?
C3 C2 C1 118.8(3) . . ?
C3 C2 H2 120.6 . . ?
C1 C2 H2 120.6 . . ?
C2 C3 C4 120.3(3) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 H3 119.8 . . ?
C5 C4 C3 120.8(3) . . ?
C5 C4 H4 119.6 . . ?
C3 C4 H4 119.6 . . ?
C4 C5 C6 120.4(3) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 H5 119.8 . . ?
C5 C6 C1 117.6(3) . . ?
C5 C6 C7 130.7(3) . . ?
C1 C6 C7 111.7(3) . . ?
C8 C7 C12 118.9(3) . . ?
C8 C7 C6 110.9(3) . . ?
C12 C7 C6 130.1(3) . . ?
C7 C8 C9 123.8(3) . . ?
C7 C8 S1 113.2(2) . . ?
C9 C8 S1 122.9(2) . . ?
C10 C9 C8 115.9(3) . . ?
C10 C9 C29 123.1(3) . . ?
C8 C9 C29 121.0(3) . . ?
C9 C10 C11 121.5(3) . . ?
C9 C10 C21 128.7(3) . . ?
C11 C10 C21 109.8(3) . . ?
C12 C11 C10 121.6(3) . . ?
C12 C11 C19 130.2(3) . . ?
C10 C11 C19 108.1(3) . . ?
C11 C12 C7 118.1(3) . . ?
C11 C12 C13 119.6(3) . . ?
C7 C12 C13 122.2(3) . . ?
C18 C13 C14 118.5(3) . . ?
C18 C13 C12 121.3(3) . . ?
C14 C13 C12 120.1(3) . . ?
C13 C14 C15 120.2(3) . . ?
C13 C14 H14 119.9 . . ?
C15 C14 H14 119.9 . . ?
C16 C15 C14 120.4(3) . . ?
C16 C15 H15 119.8 . . ?
C14 C15 H15 119.8 . . ?
C15 C16 C17 120.0(3) . . ?
C15 C16 H16 120.0 . . ?
C17 C16 H16 120.0 . . ?
C16 C17 C18 120.0(3) . . ?
C16 C17 H17 120.0 . . ?
C18 C17 H17 120.0 . . ?
C13 C18 C17 121.0(3) . . ?
C13 C18 H18 119.5 . . ?
C17 C18 H18 119.5 . . ?
C28 C19 C20 118.5(3) . . ?
C28 C19 C11 134.0(3) . . ?
C20 C19 C11 107.2(3) . . ?
C25 C20 C19 123.3(3) . . ?
C25 C20 C21 123.9(3) . . ?
C19 C20 C21 112.6(3) . . ?
C22 C21 C20 110.0(3) . . ?
C22 C21 C10 125.1(3) . . ?
C20 C21 C10 101.5(3) . . ?
C21 C22 C23 109.6(3) . . ?
C21 C22 H22 125.2 . . ?
C23 C22 H22 125.2 . . ?
C24 C23 C22 117.4(4) . . ?
C24 C23 H23 121.3 . . ?
C22 C23 H23 121.3 . . ?
C23 C24 C25 116.7(3) . . ?
C23 C24 H24 121.7 . . ?
C25 C24 H24 121.7 . . ?
C20 C25 C26 116.2(3) . . ?
C20 C25 C24 118.0(3) . . ?
C26 C25 C24 125.6(3) . . ?
C27 C26 C25 121.3(3) . . ?
C27 C26 H26 119.4 . . ?
C25 C26 H26 119.4 . . ?
C26 C27 C28 121.7(4) . . ?
C26 C27 H27 119.1 . . ?
C28 C27 H27 119.1 . . ?
C27 C28 C19 118.8(3) . . ?
C27 C28 H28 120.6 . . ?
C19 C28 H28 120.6 . . ?
C34 C29 C30 118.5(3) . . ?
C34 C29 C9 120.5(3) . . ?
C30 C29 C9 121.0(3) . . ?
C29 C30 C31 120.6(3) . . ?
C29 C30 H30 119.7 . . ?
C31 C30 H30 119.7 . . ?
C32 C31 C30 120.0(3) . . ?
C32 C31 H31 120.0 . . ?
C30 C31 H31 120.0 . . ?
C33 C32 C31 119.9(3) . . ?
C33 C32 H32 120.0 . . ?
C31 C32 H32 120.0 . . ?
C32 C33 C34 120.4(3) . . ?
C32 C33 H33 119.8 . . ?
C34 C33 H33 119.8 . . ?
C29 C34 C33 120.6(3) . . ?
C29 C34 H34 119.7 . . ?
C33 C34 H34 119.7 . . ?
C1 S1 C8 90.93(14) . . ?

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
C6 C1 C2 C3 -0.6(5) . . . . ?
S1 C1 C2 C3 -179.7(3) . . . . ?
C1 C2 C3 C4 -0.5(5) . . . . ?
C2 C3 C4 C5 0.5(6) . . . . ?
C3 C4 C5 C6 0.8(6) . . . . ?
C4 C5 C6 C1 -1.9(5) . . . . ?
C4 C5 C6 C7 177.6(3) . . . . ?
C2 C1 C6 C5 1.8(5) . . . . ?
S1 C1 C6 C5 -179.0(2) . . . . ?
C2 C1 C6 C7 -177.8(3) . . . . ?
S1 C1 C6 C7 1.4(3) . . . . ?
C5 C6 C7 C8 177.4(3) . . . . ?
C1 C6 C7 C8 -3.1(4) . . . . ?
C5 C6 C7 C12 -6.2(6) . . . . ?
C1 C6 C7 C12 173.4(3) . . . . ?
C12 C7 C8 C9 4.0(5) . . . . ?
C6 C7 C8 C9 -179.1(3) . . . . ?
C12 C7 C8 S1 -173.5(2) . . . . ?
C6 C7 C8 S1 3.4(3) . . . . ?
C7 C8 C9 C10 -2.6(4) . . . . ?
S1 C8 C9 C10 174.6(2) . . . . ?
C7 C8 C9 C29 179.6(3) . . . . ?
S1 C8 C9 C29 -3.2(4) . . . . ?
C8 C9 C10 C11 -1.0(4) . . . . ?
C29 C9 C10 C11 176.8(3) . . . . ?
C8 C9 C10 C21 178.7(3) . . . . ?
C29 C9 C10 C21 -3.5(5) . . . . ?
C9 C10 C11 C12 3.2(5) . . . . ?
C21 C10 C11 C12 -176.5(3) . . . . ?
C9 C10 C11 C19 -173.3(3) . . . . ?
C21 C10 C11 C19 6.9(4) . . . . ?
C10 C11 C12 C7 -1.8(5) . . . . ?
C19 C11 C12 C7 173.9(3) . . . . ?
C10 C11 C12 C13 -179.8(3) . . . . ?
C19 C11 C12 C13 -4.1(5) . . . . ?
C8 C7 C12 C11 -1.6(4) . . . . ?
C6 C7 C12 C11 -177.8(3) . . . . ?
C8 C7 C12 C13 176.3(3) . . . . ?
C6 C7 C12 C13 0.1(5) . . . . ?
C11 C12 C13 C18 90.5(4) . . . . ?
C7 C12 C13 C18 -87.4(4) . . . . ?
C11 C12 C13 C14 -86.6(4) . . . . ?
C7 C12 C13 C14 95.4(4) . . . . ?
C18 C13 C14 C15 -1.2(5) . . . . ?
C12 C13 C14 C15 176.0(3) . . . . ?
C13 C14 C15 C16 0.2(6) . . . . ?
C14 C15 C16 C17 0.9(6) . . . . ?
C15 C16 C17 C18 -0.9(6) . . . . ?
C14 C13 C18 C17 1.2(5) . . . . ?
C12 C13 C18 C17 -176.0(3) . . . . ?
C16 C17 C18 C13 -0.2(5) . . . . ?
C12 C11 C19 C28 -4.3(6) . . . . ?
C10 C11 C19 C28 171.9(4) . . . . ?
C12 C11 C19 C20 -177.6(3) . . . . ?
C10 C11 C19 C20 -1.4(4) . . . . ?
C28 C19 C20 C25 -4.8(6) . . . . ?
C11 C19 C20 C25 169.7(3) . . . . ?
C28 C19 C20 C21 -179.4(3) . . . . ?
C11 C19 C20 C21 -4.9(4) . . . . ?
C25 C20 C21 C22 -31.6(5) . . . . ?
C19 C20 C21 C22 142.9(3) . . . . ?
C25 C20 C21 C10 -165.9(4) . . . . ?
C19 C20 C21 C10 8.6(4) . . . . ?
C9 C10 C21 C22 46.3(6) . . . . ?
C11 C10 C21 C22 -134.0(4) . . . . ?
C9 C10 C21 C20 171.0(3) . . . . ?
C11 C10 C21 C20 -9.2(4) . . . . ?
C20 C21 C22 C23 53.3(5) . . . . ?
C10 C21 C22 C23 174.3(4) . . . . ?
C21 C22 C23 C24 -52.8(7) . . . . ?
C22 C23 C24 C25 24.1(8) . . . . ?
C19 C20 C25 C26 4.2(6) . . . . ?
C21 C20 C25 C26 178.1(4) . . . . ?
C19 C20 C25 C24 -171.1(4) . . . . ?
C21 C20 C25 C24 2.8(6) . . . . ?
C23 C24 C25 C20 1.5(7) . . . . ?
C23 C24 C25 C26 -173.2(5) . . . . ?
C20 C25 C26 C27 -0.4(6) . . . . ?
C24 C25 C26 C27 174.5(5) . . . . ?
C25 C26 C27 C28 -2.7(7) . . . . ?
C26 C27 C28 C19 2.1(6) . . . . ?
C20 C19 C28 C27 1.6(5) . . . . ?
C11 C19 C28 C27 -171.1(4) . . . . ?
C10 C9 C29 C34 -110.5(4) . . . . ?
C8 C9 C29 C34 67.2(4) . . . . ?
C10 C9 C29 C30 69.8(4) . . . . ?
C8 C9 C29 C30 -112.6(4) . . . . ?
C34 C29 C30 C31 0.7(5) . . . . ?
C9 C29 C30 C31 -179.6(3) . . . . ?
C29 C30 C31 C32 -0.3(5) . . . . ?
C30 C31 C32 C33 0.3(6) . . . . ?
C31 C32 C33 C34 -0.5(6) . . . . ?
C30 C29 C34 C33 -0.9(5) . . . . ?
C9 C29 C34 C33 179.3(3) . . . . ?
C32 C33 C34 C29 0.9(6) . . . . ?
C2 C1 S1 C8 179.6(3) . . . . ?
C6 C1 S1 C8 0.4(3) . . . . ?
C7 C8 S1 C1 -2.3(2) . . . . ?
C9 C8 S1 C1 -179.7(3) . . . . ?

_refine_diff_density_max         0.785
_refine_diff_density_min         -0.273
_refine_diff_density_rms         0.054

####################################################################### 
# 
# 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_Final
_database_code_depnum_ccdc_archive 'CCDC 1960428'
loop_
_audit_author_name
_audit_author_address
'S. GOPINATH'
;Assistant Professor, Department of Physics, RKM Vivekananda College (Autonomous), Mylapore, Chennai 
India
;
_audit_update_record             
;
2019-10-21 deposited with the CCDC.	2020-11-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
7,10-bis(4-methoxyphenyl)-8-phenylfluoranthene
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H26 O2'
_chemical_formula_sum            'C36 H26 O2'
_chemical_formula_weight         490.57

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'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.4170(3)
_cell_length_b                   11.3442(4)
_cell_length_c                   12.5770(4)
_cell_angle_alpha                108.867(2)
_cell_angle_beta                 105.293(3)
_cell_angle_gamma                99.814(4)
_cell_volume                     1302.26(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    5383
_cell_measurement_theta_min      1.98
_cell_measurement_theta_max      26.52

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.251
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             516
_exptl_absorpt_coefficient_mu    0.076
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.974
_exptl_absorpt_correction_T_max  0.981
_exptl_absorpt_process_details   'SADABS (Bruker, 2008)'

_exptl_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 Kappa ApexII CCD diffractometer'
_diffrn_measurement_method       'ω & φ scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            26328
_diffrn_reflns_av_R_equivalents  0.0406
_diffrn_reflns_av_sigmaI/netI    0.0418
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.98
_diffrn_reflns_theta_max         26.52
_reflns_number_total             5383
_reflns_number_gt                3166
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0697P)²+0.1956P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5383
_refine_ls_number_parameters     345
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0950
_refine_ls_R_factor_gt           0.0466
_refine_ls_wR_factor_ref         0.1427
_refine_ls_wR_factor_gt          0.1124
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_restrained_S_all      1.006
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 1.4461(2) 0.7002(2) 0.25072(18) 0.0534(6) Uani 1 1 d . . .
H1 H 1.5334 0.6987 0.2929 0.064 Uiso 1 1 calc R . .
C2 C 1.3335(2) 0.6543(2) 0.27683(19) 0.0589(6) Uani 1 1 d . . .
H2 H 1.3457 0.6203 0.3357 0.071 Uiso 1 1 calc R . .
C3 C 1.1985(2) 0.6567(2) 0.21757(17) 0.0506(5) Uani 1 1 d . . .
H3 H 1.1235 0.6243 0.2370 0.061 Uiso 1 1 calc R . .
C4 C 1.18000(18) 0.70704(19) 0.13163(16) 0.0393(5) Uani 1 1 d . . .
C5 C 1.29691(18) 0.75009(18) 0.10188(16) 0.0384(4) Uani 1 1 d . . .
C6 C 1.43130(19) 0.74998(19) 0.16033(17) 0.0431(5) Uani 1 1 d . . .
C7 C 1.5359(2) 0.7976(2) 0.12047(19) 0.0502(5) Uani 1 1 d . . .
H7 H 1.6272 0.8000 0.1562 0.060 Uiso 1 1 calc R . .
C8 C 1.5029(2) 0.8399(2) 0.0295(2) 0.0517(6) Uani 1 1 d . . .
H8 H 1.5739 0.8733 0.0063 0.062 Uiso 1 1 calc R . .
C9 C 1.36615(19) 0.83552(19) -0.03097(19) 0.0451(5) Uani 1 1 d . . .
H9 H 1.3471 0.8637 -0.0936 0.054 Uiso 1 1 calc R . .
C10 C 1.26155(18) 0.78851(18) 0.00491(16) 0.0378(4) Uani 1 1 d . . .
C11 C 1.10954(17) 0.76956(18) -0.03101(16) 0.0368(4) Uani 1 1 d . . .
C12 C 1.02049(18) 0.78706(18) -0.12539(16) 0.0383(4) Uani 1 1 d . . .
C13 C 0.88095(18) 0.77218(19) -0.13211(16) 0.0388(5) Uani 1 1 d . . .
C14 C 0.83705(18) 0.73616(19) -0.04918(16) 0.0402(5) Uani 1 1 d . . .
H14 H 0.7451 0.7287 -0.0543 0.048 Uiso 1 1 calc R . .
C15 C 0.92282(18) 0.71047(18) 0.04150(16) 0.0365(4) Uani 1 1 d . . .
C16 C 1.06148(18) 0.72698(18) 0.05015(16) 0.0374(4) Uani 1 1 d . . .
C17 C 0.86222(18) 0.66454(18) 0.12012(16) 0.0362(4) Uani 1 1 d . . .
C18 C 0.74347(19) 0.56124(19) 0.07059(17) 0.0425(5) Uani 1 1 d . . .
H18 H 0.7026 0.5222 -0.0122 0.051 Uiso 1 1 calc R . .
C19 C 0.6836(2) 0.5141(2) 0.13986(18) 0.0467(5) Uani 1 1 d . . .
H19 H 0.6040 0.4444 0.1040 0.056 Uiso 1 1 calc R . .
C20 C 0.7430(2) 0.5714(2) 0.26241(18) 0.0426(5) Uani 1 1 d . . .
C21 C 0.8596(2) 0.6771(2) 0.31471(17) 0.0483(5) Uani 1 1 d . . .
H21 H 0.8984 0.7175 0.3976 0.058 Uiso 1 1 calc R . .
C22 C 0.91797(19) 0.7224(2) 0.24423(16) 0.0443(5) Uani 1 1 d . . .
H22 H 0.9964 0.7933 0.2804 0.053 Uiso 1 1 calc R . .
C23 C 1.07057(18) 0.81235(19) -0.21857(16) 0.0397(5) Uani 1 1 d . . .
C24 C 1.0857(2) 0.9287(2) -0.23236(18) 0.0488(5) Uani 1 1 d . . .
H24 H 1.0636 0.9960 -0.1817 0.059 Uiso 1 1 calc R . .
C25 C 1.1334(2) 0.9477(2) -0.32053(19) 0.0547(6) Uani 1 1 d . . .
H25 H 1.1437 1.0275 -0.3279 0.066 Uiso 1 1 calc R . .
C26 C 1.1654(2) 0.8488(2) -0.39702(18) 0.0526(6) Uani 1 1 d . . .
C27 C 1.1501(2) 0.7319(2) -0.38482(19) 0.0583(6) Uani 1 1 d . . .
H27 H 1.1712 0.6645 -0.4363 0.070 Uiso 1 1 calc R . .
C28 C 1.1037(2) 0.7137(2) -0.29722(19) 0.0531(6) Uani 1 1 d . . .
H28 H 1.0942 0.6339 -0.2901 0.064 Uiso 1 1 calc R . .
C29 C 0.77667(18) 0.79408(19) -0.22549(16) 0.0399(5) Uani 1 1 d . . .
C30 C 0.7043(2) 0.8829(2) -0.19101(18) 0.0483(5) Uani 1 1 d . . .
H30 H 0.7262 0.9323 -0.1102 0.058 Uiso 1 1 calc R . .
C31 C 0.6002(2) 0.8994(2) -0.2745(2) 0.0559(6) Uani 1 1 d . . .
H31 H 0.5527 0.9593 -0.2496 0.067 Uiso 1 1 calc R . .
C32 C 0.5671(2) 0.8276(2) -0.3939(2) 0.0567(6) Uani 1 1 d . . .
H32 H 0.4964 0.8378 -0.4502 0.068 Uiso 1 1 calc R . .
C33 C 0.6386(2) 0.7407(2) -0.42952(19) 0.0571(6) Uani 1 1 d . . .
H33 H 0.6171 0.6927 -0.5106 0.068 Uiso 1 1 calc R . .
C34 C 0.7425(2) 0.7233(2) -0.34676(18) 0.0503(5) Uani 1 1 d . . .
H34 H 0.7900 0.6636 -0.3726 0.060 Uiso 1 1 calc R . .
C35 C 1.2401(3) 0.9765(3) -0.4996(3) 0.1006(11) Uani 1 1 d . . .
H35A H 1.1587 1.0067 -0.5086 0.151 Uiso 1 1 calc R . .
H35B H 1.2670 0.9662 -0.5687 0.151 Uiso 1 1 calc R . .
H35C H 1.3141 1.0386 -0.4296 0.151 Uiso 1 1 calc R . .
C36 C 0.5753(3) 0.4220(3) 0.2905(2) 0.0748(7) Uani 1 1 d . . .
H36A H 0.4987 0.4401 0.2429 0.112 Uiso 1 1 calc R . .
H36B H 0.5523 0.4046 0.3540 0.112 Uiso 1 1 calc R . .
H36C H 0.5948 0.3477 0.2413 0.112 Uiso 1 1 calc R . .
O1 O 0.69467(16) 0.53167(15) 0.34002(13) 0.0610(4) Uani 1 1 d . . .
O2 O 1.21128(17) 0.85606(19) -0.48772(14) 0.0761(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 1.365(3) . ?
C1 C6 1.410(3) . ?
C1 H1 0.9300 . ?
C2 C3 1.416(3) . ?
C2 H2 0.9300 . ?
C3 C4 1.363(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.420(2) . ?
C4 C16 1.484(2) . ?
C5 C6 1.399(2) . ?
C5 C10 1.405(3) . ?
C6 C7 1.411(3) . ?
C7 C8 1.365(3) . ?
C7 H7 0.9300 . ?
C8 C9 1.411(3) . ?
C8 H8 0.9300 . ?
C9 C10 1.376(2) . ?
C9 H9 0.9300 . ?
C10 C11 1.484(2) . ?
C11 C12 1.394(2) . ?
C11 C16 1.425(2) . ?
C12 C13 1.411(2) . ?
C12 C23 1.489(2) . ?
C13 C14 1.388(3) . ?
C13 C29 1.493(2) . ?
C14 C15 1.396(2) . ?
C14 H14 0.9300 . ?
C15 C16 1.395(2) . ?
C15 C17 1.483(2) . ?
C17 C18 1.385(3) . ?
C17 C22 1.391(2) . ?
C18 C19 1.381(3) . ?
C18 H18 0.9300 . ?
C19 C20 1.376(3) . ?
C19 H19 0.9300 . ?
C20 O1 1.369(2) . ?
C20 C21 1.385(3) . ?
C21 C22 1.376(3) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C23 C24 1.374(3) . ?
C23 C28 1.395(3) . ?
C24 C25 1.390(3) . ?
C24 H24 0.9300 . ?
C25 C26 1.377(3) . ?
C25 H25 0.9300 . ?
C26 O2 1.368(2) . ?
C26 C27 1.370(3) . ?
C27 C28 1.372(3) . ?
C27 H27 0.9300 . ?
C28 H28 0.9300 . ?
C29 C30 1.386(3) . ?
C29 C34 1.386(3) . ?
C30 C31 1.381(3) . ?
C30 H30 0.9300 . ?
C31 C32 1.370(3) . ?
C31 H31 0.9300 . ?
C32 C33 1.367(3) . ?
C32 H32 0.9300 . ?
C33 C34 1.380(3) . ?
C33 H33 0.9300 . ?
C34 H34 0.9300 . ?
C35 O2 1.413(3) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 O1 1.430(3) . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C6 120.52(18) . . ?
C2 C1 H1 119.7 . . ?
C6 C1 H1 119.7 . . ?
C1 C2 C3 122.4(2) . . ?
C1 C2 H2 118.8 . . ?
C3 C2 H2 118.8 . . ?
C4 C3 C2 119.06(19) . . ?
C4 C3 H3 120.5 . . ?
C2 C3 H3 120.5 . . ?
C3 C4 C5 118.17(17) . . ?
C3 C4 C16 136.45(17) . . ?
C5 C4 C16 105.33(15) . . ?
C6 C5 C10 123.98(17) . . ?
C6 C5 C4 123.56(18) . . ?
C10 C5 C4 112.43(16) . . ?
C5 C6 C1 116.24(18) . . ?
C5 C6 C7 116.22(18) . . ?
C1 C6 C7 127.53(18) . . ?
C8 C7 C6 119.97(18) . . ?
C8 C7 H7 120.0 . . ?
C6 C7 H7 120.0 . . ?
C7 C8 C9 123.04(19) . . ?
C7 C8 H8 118.5 . . ?
C9 C8 H8 118.5 . . ?
C10 C9 C8 118.44(19) . . ?
C10 C9 H9 120.8 . . ?
C8 C9 H9 120.8 . . ?
C9 C10 C5 118.24(16) . . ?
C9 C10 C11 135.85(17) . . ?
C5 C10 C11 105.88(15) . . ?
C12 C11 C16 122.26(15) . . ?
C12 C11 C10 129.74(16) . . ?
C16 C11 C10 108.00(15) . . ?
C11 C12 C13 117.31(16) . . ?
C11 C12 C23 120.51(15) . . ?
C13 C12 C23 122.08(16) . . ?
C14 C13 C12 119.57(16) . . ?
C14 C13 C29 117.84(15) . . ?
C12 C13 C29 122.59(16) . . ?
C13 C14 C15 123.86(16) . . ?
C13 C14 H14 118.1 . . ?
C15 C14 H14 118.1 . . ?
C16 C15 C14 117.01(16) . . ?
C16 C15 C17 123.91(16) . . ?
C14 C15 C17 119.06(15) . . ?
C15 C16 C11 119.76(16) . . ?
C15 C16 C4 132.14(17) . . ?
C11 C16 C4 108.10(15) . . ?
C18 C17 C22 117.09(17) . . ?
C18 C17 C15 120.04(16) . . ?
C22 C17 C15 122.85(17) . . ?
C19 C18 C17 122.29(18) . . ?
C19 C18 H18 118.9 . . ?
C17 C18 H18 118.9 . . ?
C20 C19 C18 119.30(19) . . ?
C20 C19 H19 120.4 . . ?
C18 C19 H19 120.4 . . ?
O1 C20 C19 124.56(18) . . ?
O1 C20 C21 115.66(17) . . ?
C19 C20 C21 119.78(18) . . ?
C22 C21 C20 120.06(18) . . ?
C22 C21 H21 120.0 . . ?
C20 C21 H21 120.0 . . ?
C21 C22 C17 121.43(18) . . ?
C21 C22 H22 119.3 . . ?
C17 C22 H22 119.3 . . ?
C24 C23 C28 117.40(18) . . ?
C24 C23 C12 123.45(17) . . ?
C28 C23 C12 119.15(17) . . ?
C23 C24 C25 121.3(2) . . ?
C23 C24 H24 119.4 . . ?
C25 C24 H24 119.4 . . ?
C26 C25 C24 120.1(2) . . ?
C26 C25 H25 119.9 . . ?
C24 C25 H25 119.9 . . ?
O2 C26 C27 115.7(2) . . ?
O2 C26 C25 125.1(2) . . ?
C27 C26 C25 119.22(19) . . ?
C26 C27 C28 120.5(2) . . ?
C26 C27 H27 119.8 . . ?
C28 C27 H27 119.8 . . ?
C27 C28 C23 121.5(2) . . ?
C27 C28 H28 119.3 . . ?
C23 C28 H28 119.3 . . ?
C30 C29 C34 117.85(17) . . ?
C30 C29 C13 119.45(17) . . ?
C34 C29 C13 122.59(17) . . ?
C31 C30 C29 121.21(19) . . ?
C31 C30 H30 119.4 . . ?
C29 C30 H30 119.4 . . ?
C32 C31 C30 120.1(2) . . ?
C32 C31 H31 120.0 . . ?
C30 C31 H31 120.0 . . ?
C33 C32 C31 119.48(19) . . ?
C33 C32 H32 120.3 . . ?
C31 C32 H32 120.3 . . ?
C32 C33 C34 120.9(2) . . ?
C32 C33 H33 119.6 . . ?
C34 C33 H33 119.6 . . ?
C33 C34 C29 120.53(19) . . ?
C33 C34 H34 119.7 . . ?
C29 C34 H34 119.7 . . ?
O2 C35 H35A 109.5 . . ?
O2 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
O2 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
O1 C36 H36A 109.5 . . ?
O1 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
O1 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C20 O1 C36 117.86(17) . . ?
C26 O2 C35 118.7(2) . . ?

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
C6 C1 C2 C3 -1.4(3) . . . . ?
C1 C2 C3 C4 -0.3(3) . . . . ?
C2 C3 C4 C5 2.6(3) . . . . ?
C2 C3 C4 C16 179.5(2) . . . . ?
C3 C4 C5 C6 -3.5(3) . . . . ?
C16 C4 C5 C6 178.70(17) . . . . ?
C3 C4 C5 C10 174.50(17) . . . . ?
C16 C4 C5 C10 -3.3(2) . . . . ?
C10 C5 C6 C1 -175.94(18) . . . . ?
C4 C5 C6 C1 1.9(3) . . . . ?
C10 C5 C6 C7 3.0(3) . . . . ?
C4 C5 C6 C7 -179.23(18) . . . . ?
C2 C1 C6 C5 0.6(3) . . . . ?
C2 C1 C6 C7 -178.2(2) . . . . ?
C5 C6 C7 C8 -0.2(3) . . . . ?
C1 C6 C7 C8 178.6(2) . . . . ?
C6 C7 C8 C9 -1.9(3) . . . . ?
C7 C8 C9 C10 1.2(3) . . . . ?
C8 C9 C10 C5 1.4(3) . . . . ?
C8 C9 C10 C11 178.8(2) . . . . ?
C6 C5 C10 C9 -3.6(3) . . . . ?
C4 C5 C10 C9 178.34(17) . . . . ?
C6 C5 C10 C11 178.29(17) . . . . ?
C4 C5 C10 C11 0.3(2) . . . . ?
C9 C10 C11 C12 5.7(4) . . . . ?
C5 C10 C11 C12 -176.80(18) . . . . ?
C9 C10 C11 C16 -174.5(2) . . . . ?
C5 C10 C11 C16 3.0(2) . . . . ?
C16 C11 C12 C13 5.5(3) . . . . ?
C10 C11 C12 C13 -174.67(18) . . . . ?
C16 C11 C12 C23 -170.81(17) . . . . ?
C10 C11 C12 C23 9.0(3) . . . . ?
C11 C12 C13 C14 -2.6(3) . . . . ?
C23 C12 C13 C14 173.70(17) . . . . ?
C11 C12 C13 C29 177.21(17) . . . . ?
C23 C12 C13 C29 -6.5(3) . . . . ?
C12 C13 C14 C15 -1.3(3) . . . . ?
C29 C13 C14 C15 178.86(18) . . . . ?
C13 C14 C15 C16 2.3(3) . . . . ?
C13 C14 C15 C17 -176.09(17) . . . . ?
C14 C15 C16 C11 0.6(3) . . . . ?
C17 C15 C16 C11 178.92(16) . . . . ?
C14 C15 C16 C4 -178.67(19) . . . . ?
C17 C15 C16 C4 -0.3(3) . . . . ?
C12 C11 C16 C15 -4.6(3) . . . . ?
C10 C11 C16 C15 175.55(17) . . . . ?
C12 C11 C16 C4 174.80(17) . . . . ?
C10 C11 C16 C4 -5.0(2) . . . . ?
C3 C4 C16 C15 7.2(4) . . . . ?
C5 C4 C16 C15 -175.6(2) . . . . ?
C3 C4 C16 C11 -172.1(2) . . . . ?
C5 C4 C16 C11 5.1(2) . . . . ?
C16 C15 C17 C18 -128.0(2) . . . . ?
C14 C15 C17 C18 50.3(2) . . . . ?
C16 C15 C17 C22 53.2(3) . . . . ?
C14 C15 C17 C22 -128.5(2) . . . . ?
C22 C17 C18 C19 -1.7(3) . . . . ?
C15 C17 C18 C19 179.48(17) . . . . ?
C17 C18 C19 C20 0.2(3) . . . . ?
C18 C19 C20 O1 -178.67(17) . . . . ?
C18 C19 C20 C21 1.6(3) . . . . ?
O1 C20 C21 C22 178.46(17) . . . . ?
C19 C20 C21 C22 -1.8(3) . . . . ?
C20 C21 C22 C17 0.2(3) . . . . ?
C18 C17 C22 C21 1.5(3) . . . . ?
C15 C17 C22 C21 -179.72(17) . . . . ?
C11 C12 C23 C24 -111.9(2) . . . . ?
C13 C12 C23 C24 71.9(3) . . . . ?
C11 C12 C23 C28 68.4(2) . . . . ?
C13 C12 C23 C28 -107.7(2) . . . . ?
C28 C23 C24 C25 -0.6(3) . . . . ?
C12 C23 C24 C25 179.75(17) . . . . ?
C23 C24 C25 C26 0.6(3) . . . . ?
C24 C25 C26 O2 179.09(18) . . . . ?
C24 C25 C26 C27 -0.2(3) . . . . ?
O2 C26 C27 C28 -179.54(18) . . . . ?
C25 C26 C27 C28 -0.2(3) . . . . ?
C26 C27 C28 C23 0.2(3) . . . . ?
C24 C23 C28 C27 0.2(3) . . . . ?
C12 C23 C28 C27 179.87(18) . . . . ?
C14 C13 C29 C30 55.9(3) . . . . ?
C12 C13 C29 C30 -123.9(2) . . . . ?
C14 C13 C29 C34 -120.1(2) . . . . ?
C12 C13 C29 C34 60.0(3) . . . . ?
C34 C29 C30 C31 0.8(3) . . . . ?
C13 C29 C30 C31 -175.44(19) . . . . ?
C29 C30 C31 C32 -0.2(3) . . . . ?
C30 C31 C32 C33 -0.7(3) . . . . ?
C31 C32 C33 C34 0.9(3) . . . . ?
C32 C33 C34 C29 -0.2(3) . . . . ?
C30 C29 C34 C33 -0.6(3) . . . . ?
C13 C29 C34 C33 175.49(19) . . . . ?
C19 C20 O1 C36 0.9(3) . . . . ?
C21 C20 O1 C36 -179.37(19) . . . . ?
C27 C26 O2 C35 -175.0(2) . . . . ?
C25 C26 O2 C35 5.7(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        26.52
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         0.168
_refine_diff_density_min         -0.227
_refine_diff_density_rms         0.040
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: ethyl acetate'
####################################################################### 
# 
# 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_17295
_database_code_depnum_ccdc_archive 'CCDC 1891974'
loop_
_audit_author_name
_audit_author_address
'G Dhanalakshmi and S Aravindhan'
;Department of Physics, Presidency college,Chennai.
India
;
_audit_update_record             
;
2019-01-19 deposited with the CCDC.	2020-11-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        dithiophene
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H18 S2'
_chemical_formula_sum            'C30 H18 S2'
_chemical_formula_weight         442.56

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   11.7855(11)
_cell_length_b                   9.5702(7)
_cell_length_c                   19.7443(17)
_cell_angle_alpha                90
_cell_angle_beta                 96.996(4)
_cell_angle_gamma                90
_cell_volume                     2210.4(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    4488
_cell_measurement_theta_min      2.54
_cell_measurement_theta_max      21.79

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.330
_exptl_crystal_F_000             920
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.257
_shelx_estimated_absorpt_T_min   0.962
_shelx_estimated_absorpt_T_max   0.975
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6959
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   'SADABS (Bruker, 2004)'
_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 axs kappa apex2 CCD Diffractometer'
_diffrn_measurement_method       'ω and φ scan'


_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            28725
_diffrn_reflns_av_unetI/netI     0.0555
_diffrn_reflns_av_R_equivalents  0.0759
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.078
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             3883
_reflns_number_gt                2074
_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, 2004)'
_computing_cell_refinement       'APEX2/SAINT (Bruker, 2004)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2004)'
_computing_structure_solution    'SHELXT-2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    
'ORTEP3 (Farrugia, 1997) and Mercury (Bruno et al., 2002)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'


_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)+(0.1020P)²+0.2976P] 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     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.0031(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         3883
_refine_ls_number_parameters     327
_refine_ls_number_restraints     131
_refine_ls_R_factor_all          0.1220
_refine_ls_R_factor_gt           0.0546
_refine_ls_wR_factor_ref         0.1941
_refine_ls_wR_factor_gt          0.1384
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.018
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.5765(3) 0.6479(3) 0.42417(17) 0.0512(9) Uani 1 1 d . . . . .
H1 H 0.4978 0.6453 0.4118 0.061 Uiso 1 1 calc R U . . .
C2 C 0.6219(4) 0.6446(4) 0.49333(18) 0.0610(11) Uani 1 1 d . . . . .
H2 H 0.5720 0.6394 0.5263 0.073 Uiso 1 1 calc R U . . .
C3 C 0.7373(4) 0.6489(4) 0.51398(19) 0.0629(11) Uani 1 1 d . . . . .
H3 H 0.7640 0.6468 0.5603 0.075 Uiso 1 1 calc R U . . .
C4 C 0.8153(3) 0.6565(3) 0.46566(18) 0.0507(9) Uani 1 1 d . . . . .
C5 C 0.7680(3) 0.6583(3) 0.39687(17) 0.0429(8) Uani 1 1 d . . . . .
C6 C 0.6493(3) 0.6551(3) 0.37513(16) 0.0416(8) Uani 1 1 d . . . . .
C7 C 0.8343(3) 0.6594(3) 0.34206(17) 0.0437(9) Uani 1 1 d . . . . .
C8 C 0.9513(3) 0.6575(4) 0.35645(19) 0.0562(10) Uani 1 1 d . . . . .
H8 H 0.9974 0.6562 0.3214 0.067 Uiso 1 1 calc R U . . .
C9 C 1.0000(3) 0.6576(4) 0.4251(2) 0.0647(11) Uani 1 1 d . . . . .
H9 H 1.0792 0.6574 0.4347 0.078 Uiso 1 1 calc R U . . .
C10 C 0.9357(4) 0.6580(4) 0.4783(2) 0.0634(11) Uani 1 1 d . . . . .
H10 H 0.9715 0.6592 0.5230 0.076 Uiso 1 1 calc R U . . .
C11 C 0.6389(3) 0.6561(3) 0.29972(15) 0.0368(8) Uani 1 1 d . . . . .
C12 C 0.5421(3) 0.6540(3) 0.25168(16) 0.0364(8) Uani 1 1 d . . . . .
C13 C 0.5570(3) 0.6504(3) 0.18196(15) 0.0361(8) Uani 1 1 d . . . . .
C14 C 0.6669(3) 0.6489(3) 0.16337(16) 0.0405(8) Uani 1 1 d . . . . .
H14 H 0.6755 0.6426 0.1173 0.049 Uiso 1 1 calc R U . . .
C15 C 0.7659(3) 0.6566(3) 0.21090(16) 0.0403(8) Uani 1 1 d . . . . .
C16 C 0.7505(3) 0.6588(3) 0.28006(15) 0.0373(8) Uani 1 1 d . . . . .
C17 C 0.4579(3) 0.6508(3) 0.12734(16) 0.0397(8) Uani 1 1 d . . . . .
C18 C 0.3900(3) 0.7681(4) 0.11438(19) 0.0540(10) Uani 1 1 d . . . . .
H18 H 0.4036 0.8465 0.1420 0.065 Uiso 1 1 calc R U . . .
C19 C 0.3028(3) 0.7707(4) 0.0614(2) 0.0641(11) Uani 1 1 d . . . . .
H19 H 0.2592 0.8512 0.0528 0.077 Uiso 1 1 calc R U . . .
C20 C 0.2801(3) 0.6565(5) 0.0217(2) 0.0695(12) Uani 1 1 d . . . . .
H20 H 0.2207 0.6582 -0.0139 0.083 Uiso 1 1 calc R U . . .
C21 C 0.3446(4) 0.5386(5) 0.0339(2) 0.0877(15) Uani 1 1 d . . . . .
H21 H 0.3275 0.4592 0.0075 0.105 Uiso 1 1 calc R U . . .
C22 C 0.4349(4) 0.5369(4) 0.0853(2) 0.0733(13) Uani 1 1 d . . . . .
H22 H 0.4808 0.4578 0.0917 0.088 Uiso 1 1 calc R U . . .
C23 C 0.8798(3) 0.6613(4) 0.18650(16) 0.0473(9) Uani 1 1 d . . . . .
C24 C 0.9638(3) 0.7668(4) 0.19753(17) 0.0525(10) Uani 1 1 d . . . . .
H24 H 0.9562 0.8482 0.2223 0.063 Uiso 1 1 calc R U . . .
C25 C 1.0611(4) 0.7314(6) 0.1655(2) 0.0808(14) Uani 1 1 d . . . . .
H25 H 1.1262 0.7870 0.1680 0.097 Uiso 1 1 calc R U . . .
C26 C 1.0506(4) 0.6095(6) 0.1312(3) 0.0920(16) Uani 1 1 d . . . . .
H26 H 1.1071 0.5719 0.1076 0.110 Uiso 1 1 calc R U . . .
S2 S 0.92204(11) 0.53270(14) 0.13594(7) 0.0918(5) Uani 1 1 d . . . . .
C27 C 0.4274(3) 0.6518(3) 0.27401(16) 0.0390(8) Uani 1 1 d D U . . .
C28 C 0.3707(17) 0.7660(18) 0.2960(14) 0.066(6) Uani 0.637(6) 1 d D U P A 1
H28 H 0.3973 0.8576 0.2971 0.079 Uiso 0.637(6) 1 calc R U P A 1
C29 C 0.2638(18) 0.7210(19) 0.3168(15) 0.067(4) Uani 0.637(6) 1 d D U P A 1
H29 H 0.2109 0.7847 0.3298 0.080 Uiso 0.637(6) 1 calc R U P A 1
C30 C 0.2433(17) 0.580(2) 0.3165(15) 0.057(3) Uani 0.637(6) 1 d D U P A 1
H30 H 0.1805 0.5347 0.3309 0.069 Uiso 0.637(6) 1 calc R U P A 1
S1 S 0.3575(4) 0.5029(5) 0.2843(3) 0.0652(11) Uani 0.637(6) 1 d D U P A 1
C28' C 0.360(2) 0.534(2) 0.276(2) 0.074(9) Uani 0.363(6) 1 d D U P A 2
H28' H 0.3741 0.4455 0.2587 0.089 Uiso 0.363(6) 1 calc R U P A 2
C29' C 0.268(3) 0.574(4) 0.309(3) 0.063(6) Uani 0.363(6) 1 d D U P A 2
H29' H 0.2178 0.5051 0.3204 0.075 Uiso 0.363(6) 1 calc R U P A 2
C30' C 0.247(3) 0.709(3) 0.324(2) 0.056(6) Uani 0.363(6) 1 d D U P A 2
H30' H 0.1867 0.7462 0.3447 0.067 Uiso 0.363(6) 1 calc R U P A 2
S1' S 0.3606(9) 0.7958(11) 0.2958(7) 0.0582(18) Uani 0.363(6) 1 d D U P A 2


_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 C6 1.372(5) . ?
C1 C2 1.405(5) . ?
C1 H1 0.9300 . ?
C2 C3 1.371(5) . ?
C2 H2 0.9300 . ?
C3 C4 1.405(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.404(5) . ?
C4 C10 1.410(5) . ?
C5 C7 1.409(5) . ?
C5 C6 1.413(4) . ?
C6 C11 1.479(4) . ?
C7 C8 1.374(5) . ?
C7 C16 1.476(4) . ?
C8 C9 1.405(5) . ?
C8 H8 0.9300 . ?
C9 C10 1.369(5) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C11 C12 1.391(4) . ?
C11 C16 1.417(4) . ?
C12 C13 1.409(4) . ?
C12 C27 1.473(4) . ?
C13 C14 1.389(4) . ?
C13 C17 1.490(4) . ?
C14 C15 1.407(4) . ?
C14 H14 0.9300 . ?
C15 C16 1.399(4) . ?
C15 C23 1.481(5) . ?
C17 C22 1.377(5) . ?
C17 C18 1.385(4) . ?
C18 C19 1.375(5) . ?
C18 H18 0.9300 . ?
C19 C20 1.352(5) . ?
C19 H19 0.9300 . ?
C20 C21 1.365(5) . ?
C20 H20 0.9300 . ?
C21 C22 1.378(5) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C23 C24 1.412(5) . ?
C23 S2 1.697(4) . ?
C24 C25 1.417(6) . ?
C24 H24 0.9300 . ?
C25 C26 1.347(7) . ?
C25 H25 0.9300 . ?
C26 S2 1.696(5) . ?
C26 H26 0.9300 . ?
C27 C28 1.378(14) . ?
C27 C28' 1.384(17) . ?
C27 S1' 1.669(9) . ?
C27 S1 1.670(5) . ?
C28 C29 1.438(15) . ?
C28 H28 0.9300 . ?
C29 C30 1.373(13) . ?
C29 H29 0.9300 . ?
C30 S1 1.723(12) . ?
C30 H30 0.9300 . ?
C28' C29' 1.387(17) . ?
C28' H28' 0.9300 . ?
C29' C30' 1.364(17) . ?
C29' H29' 0.9300 . ?
C30' S1' 1.723(18) . ?
C30' H30' 0.9300 . ?

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
C6 C1 C2 119.3(4) . . ?
C6 C1 H1 120.4 . . ?
C2 C1 H1 120.4 . . ?
C3 C2 C1 122.4(4) . . ?
C3 C2 H2 118.8 . . ?
C1 C2 H2 118.8 . . ?
C2 C3 C4 120.4(4) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 H3 119.8 . . ?
C5 C4 C3 116.2(3) . . ?
C5 C4 C10 116.3(4) . . ?
C3 C4 C10 127.4(4) . . ?
C4 C5 C7 123.5(3) . . ?
C4 C5 C6 123.7(3) . . ?
C7 C5 C6 112.8(3) . . ?
C1 C6 C5 117.9(3) . . ?
C1 C6 C11 136.7(3) . . ?
C5 C6 C11 105.3(3) . . ?
C8 C7 C5 118.5(3) . . ?
C8 C7 C16 136.4(3) . . ?
C5 C7 C16 105.1(3) . . ?
C7 C8 C9 118.7(4) . . ?
C7 C8 H8 120.6 . . ?
C9 C8 H8 120.6 . . ?
C10 C9 C8 122.8(4) . . ?
C10 C9 H9 118.6 . . ?
C8 C9 H9 118.6 . . ?
C9 C10 C4 120.2(4) . . ?
C9 C10 H10 119.9 . . ?
C4 C10 H10 119.9 . . ?
C12 C11 C16 121.6(3) . . ?
C12 C11 C6 130.3(3) . . ?
C16 C11 C6 108.0(3) . . ?
C11 C12 C13 118.5(3) . . ?
C11 C12 C27 120.1(3) . . ?
C13 C12 C27 121.3(3) . . ?
C14 C13 C12 119.3(3) . . ?
C14 C13 C17 118.9(3) . . ?
C12 C13 C17 121.8(3) . . ?
C13 C14 C15 123.2(3) . . ?
C13 C14 H14 118.4 . . ?
C15 C14 H14 118.4 . . ?
C16 C15 C14 117.1(3) . . ?
C16 C15 C23 123.2(3) . . ?
C14 C15 C23 119.7(3) . . ?
C15 C16 C11 120.1(3) . . ?
C15 C16 C7 131.0(3) . . ?
C11 C16 C7 108.8(3) . . ?
C22 C17 C18 117.6(3) . . ?
C22 C17 C13 120.9(3) . . ?
C18 C17 C13 121.4(3) . . ?
C19 C18 C17 121.1(3) . . ?
C19 C18 H18 119.4 . . ?
C17 C18 H18 119.4 . . ?
C20 C19 C18 120.2(4) . . ?
C20 C19 H19 119.9 . . ?
C18 C19 H19 119.9 . . ?
C19 C20 C21 120.0(4) . . ?
C19 C20 H20 120.0 . . ?
C21 C20 H20 120.0 . . ?
C20 C21 C22 120.2(4) . . ?
C20 C21 H21 119.9 . . ?
C22 C21 H21 119.9 . . ?
C17 C22 C21 120.8(4) . . ?
C17 C22 H22 119.6 . . ?
C21 C22 H22 119.6 . . ?
C24 C23 C15 128.2(3) . . ?
C24 C23 S2 111.0(3) . . ?
C15 C23 S2 120.8(3) . . ?
C23 C24 C25 110.5(4) . . ?
C23 C24 H24 124.7 . . ?
C25 C24 H24 124.7 . . ?
C26 C25 C24 113.7(4) . . ?
C26 C25 H25 123.2 . . ?
C24 C25 H25 123.2 . . ?
C25 C26 S2 112.1(4) . . ?
C25 C26 H26 124.0 . . ?
S2 C26 H26 124.0 . . ?
C26 S2 C23 92.7(2) . . ?
C28 C27 C12 125.5(9) . . ?
C28' C27 C12 124.6(12) . . ?
C28' C27 S1' 112.3(12) . . ?
C12 C27 S1' 123.0(5) . . ?
C28 C27 S1 111.9(9) . . ?
C12 C27 S1 122.2(3) . . ?
C27 C28 C29 109.1(16) . . ?
C27 C28 H28 125.4 . . ?
C29 C28 H28 125.4 . . ?
C30 C29 C28 117.0(17) . . ?
C30 C29 H29 121.5 . . ?
C28 C29 H29 121.5 . . ?
C29 C30 S1 106.1(14) . . ?
C29 C30 H30 127.0 . . ?
S1 C30 H30 127.0 . . ?
C27 S1 C30 95.7(7) . . ?
C27 C28' C29' 106(2) . . ?
C27 C28' H28' 127.2 . . ?
C29' C28' H28' 127.2 . . ?
C30' C29' C28' 123(3) . . ?
C30' C29' H29' 118.6 . . ?
C28' C29' H29' 118.6 . . ?
C29' C30' S1' 102(3) . . ?
C29' C30' H30' 128.8 . . ?
S1' C30' H30' 128.8 . . ?
C27 S1' C30' 95.6(15) . . ?

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
C6 C1 C2 C3 0.3(5) . . . . ?
C1 C2 C3 C4 -0.2(5) . . . . ?
C2 C3 C4 C5 -0.4(5) . . . . ?
C2 C3 C4 C10 -178.2(3) . . . . ?
C3 C4 C5 C7 -177.1(3) . . . . ?
C10 C4 C5 C7 0.9(5) . . . . ?
C3 C4 C5 C6 1.0(5) . . . . ?
C10 C4 C5 C6 179.0(3) . . . . ?
C2 C1 C6 C5 0.3(5) . . . . ?
C2 C1 C6 C11 177.6(3) . . . . ?
C4 C5 C6 C1 -0.9(5) . . . . ?
C7 C5 C6 C1 177.4(3) . . . . ?
C4 C5 C6 C11 -179.0(3) . . . . ?
C7 C5 C6 C11 -0.8(3) . . . . ?
C4 C5 C7 C8 0.5(5) . . . . ?
C6 C5 C7 C8 -177.7(3) . . . . ?
C4 C5 C7 C16 179.1(3) . . . . ?
C6 C5 C7 C16 0.8(3) . . . . ?
C5 C7 C8 C9 -1.4(5) . . . . ?
C16 C7 C8 C9 -179.3(4) . . . . ?
C7 C8 C9 C10 0.7(6) . . . . ?
C8 C9 C10 C4 0.8(6) . . . . ?
C5 C4 C10 C9 -1.6(5) . . . . ?
C3 C4 C10 C9 176.2(4) . . . . ?
C1 C6 C11 C12 2.4(6) . . . . ?
C5 C6 C11 C12 -180.0(3) . . . . ?
C1 C6 C11 C16 -177.2(3) . . . . ?
C5 C6 C11 C16 0.4(3) . . . . ?
C16 C11 C12 C13 2.0(4) . . . . ?
C6 C11 C12 C13 -177.7(3) . . . . ?
C16 C11 C12 C27 -179.7(3) . . . . ?
C6 C11 C12 C27 0.7(5) . . . . ?
C11 C12 C13 C14 0.0(4) . . . . ?
C27 C12 C13 C14 -178.3(3) . . . . ?
C11 C12 C13 C17 -178.8(3) . . . . ?
C27 C12 C13 C17 2.9(4) . . . . ?
C12 C13 C14 C15 -2.6(4) . . . . ?
C17 C13 C14 C15 176.2(3) . . . . ?
C13 C14 C15 C16 3.1(4) . . . . ?
C13 C14 C15 C23 -177.1(3) . . . . ?
C14 C15 C16 C11 -1.1(4) . . . . ?
C23 C15 C16 C11 179.1(3) . . . . ?
C14 C15 C16 C7 176.6(3) . . . . ?
C23 C15 C16 C7 -3.2(5) . . . . ?
C12 C11 C16 C15 -1.4(4) . . . . ?
C6 C11 C16 C15 178.3(3) . . . . ?
C12 C11 C16 C7 -179.6(3) . . . . ?
C6 C11 C16 C7 0.1(3) . . . . ?
C8 C7 C16 C15 -0.3(6) . . . . ?
C5 C7 C16 C15 -178.5(3) . . . . ?
C8 C7 C16 C11 177.6(4) . . . . ?
C5 C7 C16 C11 -0.6(3) . . . . ?
C14 C13 C17 C22 67.0(4) . . . . ?
C12 C13 C17 C22 -114.2(4) . . . . ?
C14 C13 C17 C18 -109.1(4) . . . . ?
C12 C13 C17 C18 69.7(4) . . . . ?
C22 C17 C18 C19 -0.1(6) . . . . ?
C13 C17 C18 C19 176.2(3) . . . . ?
C17 C18 C19 C20 1.5(6) . . . . ?
C18 C19 C20 C21 -0.5(7) . . . . ?
C19 C20 C21 C22 -2.0(8) . . . . ?
C18 C17 C22 C21 -2.4(6) . . . . ?
C13 C17 C22 C21 -178.6(4) . . . . ?
C20 C21 C22 C17 3.4(8) . . . . ?
C16 C15 C23 C24 -60.1(5) . . . . ?
C14 C15 C23 C24 120.1(4) . . . . ?
C16 C15 C23 S2 122.6(3) . . . . ?
C14 C15 C23 S2 -57.2(4) . . . . ?
C15 C23 C24 C25 179.9(3) . . . . ?
S2 C23 C24 C25 -2.5(4) . . . . ?
C23 C24 C25 C26 1.5(5) . . . . ?
C24 C25 C26 S2 0.2(5) . . . . ?
C25 C26 S2 C23 -1.4(4) . . . . ?
C24 C23 S2 C26 2.3(3) . . . . ?
C15 C23 S2 C26 -180.0(3) . . . . ?
C11 C12 C27 C28 79.5(15) . . . . ?
C13 C12 C27 C28 -102.3(15) . . . . ?
C11 C12 C27 C28' -101(2) . . . . ?
C13 C12 C27 C28' 78(2) . . . . ?
C11 C12 C27 S1' 83.1(7) . . . . ?
C13 C12 C27 S1' -98.7(6) . . . . ?
C11 C12 C27 S1 -92.9(4) . . . . ?
C13 C12 C27 S1 85.4(4) . . . . ?
C12 C27 C28 C29 -176.9(15) . . . . ?
S1 C27 C28 C29 -4(2) . . . . ?
C27 C28 C29 C30 5(4) . . . . ?
C28 C29 C30 S1 -4(4) . . . . ?
C28 C27 S1 C30 1.7(17) . . . . ?
C12 C27 S1 C30 175.0(11) . . . . ?
C29 C30 S1 C27 1(2) . . . . ?
C12 C27 C28' C29' 172(3) . . . . ?
S1' C27 C28' C29' -12(4) . . . . ?
C27 C28' C29' C30' 9(7) . . . . ?
C28' C29' C30' S1' -2(7) . . . . ?
C28' C27 S1' C30' 10(3) . . . . ?
C12 C27 S1' C30' -173.3(18) . . . . ?
C29' C30' S1' C27 -5(4) . . . . ?

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
C29 H29 S2 0.93 2.97 3.88(2) 167.8 2_655

_refine_diff_density_max         0.222
_refine_diff_density_min         -0.370
_refine_diff_density_rms         0.066

