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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_TR_9_a
_database_code_depnum_ccdc_archive 'CCDC 2255866'
loop_
_audit_author_name
_audit_author_address
'Vishnu Mishra'
;indian institute of science education and research
India
;
_audit_update_record             
;
2023-04-12 deposited with the CCDC.	2023-09-01 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         'C32 H24 S6'
_chemical_formula_sum            'C32 H24 S6'
_chemical_formula_weight         600.87

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                   7.3422(16)
_cell_length_b                   14.469(3)
_cell_length_c                   13.051(3)
_cell_angle_alpha                90
_cell_angle_beta                 102.207(7)
_cell_angle_gamma                90
_cell_volume                     1355.1(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    273
_cell_measurement_reflns_used    2630
_cell_measurement_theta_min      2.82
_cell_measurement_theta_max      25.12

_exptl_crystal_description       crystalline
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.473
_exptl_crystal_F_000             624
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    0.528
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      273(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            19813
_diffrn_reflns_av_unetI/netI     0.0746
_diffrn_reflns_av_R_equivalents  0.0951
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.128
_diffrn_reflns_theta_max         28.404
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             3388
_reflns_number_gt                2240
_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    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²+0.1590P] 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         3388
_refine_ls_number_parameters     174
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1023
_refine_ls_R_factor_gt           0.0551
_refine_ls_wR_factor_ref         0.1724
_refine_ls_wR_factor_gt          0.1449
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.025
_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
S001 S 0.15933(11) 0.39864(5) 0.55988(6) 0.0197(2) Uani 1 1 d . . . . .
S002 S 0.65023(13) 0.32364(7) 0.44048(7) 0.0298(3) Uani 1 1 d . . . . .
S003 S 0.14271(13) 0.34312(7) 0.87801(7) 0.0290(3) Uani 1 1 d . . . . .
C004 C 0.3697(5) 0.4281(2) 0.3633(2) 0.0209(7) Uani 1 1 d . . . . .
H004 H 0.2552 0.4581 0.3521 0.025 Uiso 1 1 calc R U . . .
C005 C 0.0472(5) 0.3560(2) 0.7457(2) 0.0209(7) Uani 1 1 d . . . . .
C006 C -0.1335(5) 0.3894(2) 0.7294(3) 0.0214(7) Uani 1 1 d . . . . .
H006 H -0.2075 0.4009 0.6635 0.026 Uiso 1 1 calc R U . . .
C007 C 0.4335(4) 0.3676(2) 0.4461(2) 0.0192(7) Uani 1 1 d . . . . .
C008 C 0.1654(5) 0.3344(2) 0.6731(3) 0.0215(7) Uani 1 1 d . . . . .
C009 C 0.3506(5) 0.3417(2) 0.5329(3) 0.0218(7) Uani 1 1 d . . . . .
C00A C 0.5035(5) 0.4387(2) 0.2964(3) 0.0235(7) Uani 1 1 d . . . . .
C00B C 0.6607(5) 0.3845(2) 0.3296(2) 0.0225(7) Uani 1 1 d . . . . .
C00C C -0.1935(5) 0.4043(2) 0.8265(3) 0.0244(7) Uani 1 1 d . . . . .
C00D C -0.0569(5) 0.3798(2) 0.9132(3) 0.0267(8) Uani 1 1 d . . . . .
C00E C 0.4122(5) 0.2757(3) 0.6079(3) 0.0325(9) Uani 1 1 d . . . . .
H00E H 0.5132 0.2372 0.6068 0.039 Uiso 1 1 calc R U . . .
C00F C 0.8297(5) 0.3750(3) 0.2839(3) 0.0300(8) Uani 1 1 d . . . . .
H00A H 0.7968 0.3447 0.2172 0.045 Uiso 1 1 calc R U . . .
H00B H 0.9220 0.3391 0.3303 0.045 Uiso 1 1 calc R U . . .
H00C H 0.8791 0.4352 0.2749 0.045 Uiso 1 1 calc R U . . .
C00G C 0.4927(6) 0.4984(3) 0.2049(3) 0.0379(10) Uani 1 1 d . . . . .
H00G H 0.5919 0.4896 0.1719 0.045 Uiso 1 1 calc R U . . .
C00H C 0.3074(5) 0.2722(3) 0.6868(3) 0.0341(9) Uani 1 1 d . . . . .
H00H H 0.3330 0.2312 0.7429 0.041 Uiso 1 1 calc R U . . .
C00I C 0.3746(6) 0.5617(3) 0.1584(3) 0.0365(10) Uani 1 1 d . . . . .
H00I H 0.4148 0.5915 0.1040 0.044 Uiso 1 1 calc R U . . .
C00J C -0.0643(6) 0.3832(3) 1.0269(3) 0.0377(9) Uani 1 1 d . . . . .
H00D H -0.1283 0.4382 1.0406 0.057 Uiso 1 1 calc R U . . .
H00F H 0.0602 0.3837 1.0687 0.057 Uiso 1 1 calc R U . . .
H00J H -0.1294 0.3300 1.0444 0.057 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
S001 C009 1.728(3) . ?
S001 C008 1.738(3) . ?
S002 C00B 1.710(3) . ?
S002 C007 1.730(3) . ?
S003 C00D 1.710(4) . ?
S003 C005 1.730(3) . ?
C004 C007 1.392(4) . ?
C004 C00A 1.454(4) . ?
C004 H004 0.9300 . ?
C005 C006 1.385(5) . ?
C005 C008 1.448(5) . ?
C006 C00C 1.443(5) . ?
C006 H006 0.9300 . ?
C007 C009 1.444(5) . ?
C008 C00H 1.361(5) . ?
C009 C00E 1.373(5) . ?
C00A C00B 1.387(5) . ?
C00A C00G 1.462(5) . ?
C00B C00F 1.492(5) . ?
C00C C00D 1.390(5) . ?
C00C C00I 1.470(5) 3_566 ?
C00D C00J 1.498(5) . ?
C00E C00H 1.411(5) . ?
C00E H00E 0.9300 . ?
C00F H00A 0.9600 . ?
C00F H00B 0.9600 . ?
C00F H00C 0.9600 . ?
C00G C00I 1.318(5) . ?
C00G H00G 0.9300 . ?
C00H H00H 0.9300 . ?
C00I C00C 1.470(5) 3_566 ?
C00I H00I 0.9300 . ?
C00J H00D 0.9600 . ?
C00J H00F 0.9600 . ?
C00J H00J 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
C009 S001 C008 92.45(16) . . ?
C00B S002 C007 93.03(16) . . ?
C00D S003 C005 92.57(17) . . ?
C007 C004 C00A 111.9(3) . . ?
C007 C004 H004 124.0 . . ?
C00A C004 H004 124.0 . . ?
C006 C005 C008 131.4(3) . . ?
C006 C005 S003 111.4(2) . . ?
C008 C005 S003 117.2(2) . . ?
C005 C006 C00C 112.1(3) . . ?
C005 C006 H006 123.9 . . ?
C00C C006 H006 123.9 . . ?
C004 C007 C009 130.1(3) . . ?
C004 C007 S002 111.1(2) . . ?
C009 C007 S002 118.8(2) . . ?
C00H C008 C005 127.2(3) . . ?
C00H C008 S001 110.3(3) . . ?
C005 C008 S001 122.0(2) . . ?
C00E C009 C007 127.6(3) . . ?
C00E C009 S001 110.2(3) . . ?
C007 C009 S001 122.1(3) . . ?
C00B C00A C004 112.1(3) . . ?
C00B C00A C00G 119.1(3) . . ?
C004 C00A C00G 128.7(3) . . ?
C00A C00B C00F 129.4(3) . . ?
C00A C00B S002 111.8(3) . . ?
C00F C00B S002 118.7(3) . . ?
C00D C00C C006 112.1(3) . . ?
C00D C00C C00I 119.5(3) . 3_566 ?
C006 C00C C00I 128.4(3) . 3_566 ?
C00C C00D C00J 128.9(3) . . ?
C00C C00D S003 111.8(3) . . ?
C00J C00D S003 119.3(3) . . ?
C009 C00E C00H 113.4(3) . . ?
C009 C00E H00E 123.3 . . ?
C00H C00E H00E 123.3 . . ?
C00B C00F H00A 109.5 . . ?
C00B C00F H00B 109.5 . . ?
H00A C00F H00B 109.5 . . ?
C00B C00F H00C 109.5 . . ?
H00A C00F H00C 109.5 . . ?
H00B C00F H00C 109.5 . . ?
C00I C00G C00A 134.7(4) . . ?
C00I C00G H00G 112.6 . . ?
C00A C00G H00G 112.6 . . ?
C008 C00H C00E 113.6(3) . . ?
C008 C00H H00H 123.2 . . ?
C00E C00H H00H 123.2 . . ?
C00G C00I C00C 134.1(3) . 3_566 ?
C00G C00I H00I 113.0 . . ?
C00C C00I H00I 113.0 3_566 . ?
C00D C00J H00D 109.5 . . ?
C00D C00J H00F 109.5 . . ?
H00D C00J H00F 109.5 . . ?
C00D C00J H00J 109.5 . . ?
H00D C00J H00J 109.5 . . ?
H00F C00J H00J 109.5 . . ?

_refine_diff_density_max         0.560
_refine_diff_density_min         -0.453
_refine_diff_density_rms         0.096

####################################################################### 
# 
# 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_TR_1_a
_database_code_depnum_ccdc_archive 'CCDC 2255867'
loop_
_audit_author_name
_audit_author_address
'Vishnu Mishra'
;indian institute of science education and research
India
;
_audit_update_record             
;
2023-04-12 deposited with the CCDC.	2023-09-01 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         'C36 H30 S6'
_chemical_formula_sum            'C36 H30 S6'
_chemical_formula_weight         654.96

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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   5.446(3)
_cell_length_b                   12.775(6)
_cell_length_c                   22.985(10)
_cell_angle_alpha                76.667(15)
_cell_angle_beta                 88.760(15)
_cell_angle_gamma                81.168(15)
_cell_volume                     1537.4(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    1596
_cell_measurement_theta_min      2.59
_cell_measurement_theta_max      18.72

_exptl_crystal_description       crystalline
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.415
_exptl_crystal_F_000             684
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    0.472
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      273(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            22827
_diffrn_reflns_av_unetI/netI     0.2748
_diffrn_reflns_av_R_equivalents  0.1790
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         0.910
_diffrn_reflns_theta_max         28.404
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             7543
_reflns_number_gt                2993
_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    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²+0.1590P] 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         7543
_refine_ls_number_parameters     385
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2341
_refine_ls_R_factor_gt           0.0800
_refine_ls_wR_factor_ref         0.2278
_refine_ls_wR_factor_gt          0.1615
_refine_ls_goodness_of_fit_ref   0.885
_refine_ls_restrained_S_all      0.885
_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
S001 S 0.0512(3) 0.57470(12) 0.73357(7) 0.0280(4) Uani 1 1 d . . . . .
S002 S 0.4890(3) 0.02051(12) 0.91507(7) 0.0293(4) Uani 1 1 d . . . . .
S003 S 0.5556(3) 0.79543(13) 0.75748(7) 0.0315(4) Uani 1 1 d . . . . .
S004 S -0.0334(3) 0.15432(12) 0.96694(7) 0.0305(4) Uani 1 1 d . . . . .
S005 S 1.2837(3) 0.34917(13) 0.60348(8) 0.0353(5) Uani 1 1 d . . . . .
S006 S 1.2395(4) 0.60185(13) 0.52118(8) 0.0384(5) Uani 1 1 d . . . . .
C007 C 0.2041(11) 0.6600(4) 0.7622(3) 0.0250(15) Uani 1 1 d . . . . .
C008 C 0.9478(12) 0.2971(5) 0.6792(3) 0.0254(15) Uani 1 1 d . . . . .
C009 C 0.1675(12) 0.2156(5) 0.9155(3) 0.0267(15) Uani 1 1 d . . . . .
C00A C 0.3628(12) 0.1543(5) 0.8856(3) 0.0273(15) Uani 1 1 d . . . . .
C00B C 0.8784(12) 0.4079(5) 0.6512(3) 0.0254(15) Uani 1 1 d . . . . .
H00B H 0.7332 0.4494 0.6603 0.031 Uiso 1 1 calc R U . . .
C00C C -0.0186(12) 0.5788(5) 0.8437(3) 0.0268(15) Uani 1 1 d . . . . .
C00D C -0.0889(11) 0.5298(4) 0.8012(3) 0.0244(15) Uani 1 1 d . . . . .
C00E C 0.7943(13) 0.2446(5) 0.7270(3) 0.0290(15) Uani 1 1 d . . . . .
H00E H 0.6312 0.2795 0.7268 0.035 Uiso 1 1 calc R U . . .
C00F C 0.1493(11) 0.6528(5) 0.8211(3) 0.0253(15) Uani 1 1 d . . . . .
H00F H 0.2159 0.6926 0.8443 0.030 Uiso 1 1 calc R U . . .
C00G C 0.6580(12) 0.8615(5) 0.6892(3) 0.0292(16) Uani 1 1 d . . . . .
C00H C -0.2761(12) 0.4546(5) 0.8050(3) 0.0309(16) Uani 1 1 d . . . . .
H00A H -0.1921 0.3818 0.8075 0.046 Uiso 1 1 calc R U . . .
H00C H -0.3816 0.4771 0.7701 0.046 Uiso 1 1 calc R U . . .
H00D H -0.3749 0.4563 0.8400 0.046 Uiso 1 1 calc R U . . .
C00I C 0.3813(12) 0.7577(5) 0.6633(3) 0.0298(16) Uani 1 1 d . . . . .
H00I H 0.2910 0.7314 0.6374 0.036 Uiso 1 1 calc R U . . .
C00J C 0.3660(11) 0.7288(4) 0.7240(3) 0.0272(15) Uani 1 1 d . . . . .
C00K C 0.4811(12) 0.1951(5) 0.8357(3) 0.0299(16) Uani 1 1 d . . . . .
H00K H 0.4348 0.2657 0.8131 0.036 Uiso 1 1 calc R U . . .
C00L C -0.1210(12) 0.5667(5) 0.9037(3) 0.0311(16) Uani 1 1 d . . . . .
H00L H -0.1691 0.6313 0.9159 0.037 Uiso 1 1 calc R U . . .
C00M C 0.8599(13) 0.6483(5) 0.5829(3) 0.0317(16) Uani 1 1 d . . . . .
H00M H 0.7330 0.6430 0.6107 0.038 Uiso 1 1 calc R U . . .
C00N C 0.1222(12) 0.3254(5) 0.9073(3) 0.0291(16) Uani 1 1 d . . . . .
H00N H 0.2128 0.3718 0.8814 0.035 Uiso 1 1 calc R U . . .
C00O C 0.5541(12) 0.8339(5) 0.6437(3) 0.0325(17) Uani 1 1 d . . . . .
C00P C 0.6819(12) 0.1229(5) 0.8198(3) 0.0266(15) Uani 1 1 d . . . . .
C00Q C -0.0782(12) 0.3632(5) 0.9424(3) 0.0283(15) Uani 1 1 d . . . . .
C00R C -0.1556(12) 0.4758(5) 0.9438(3) 0.0332(17) Uani 1 1 d . . . . .
H00R H -0.2427 0.4871 0.9776 0.040 Uiso 1 1 calc R U . . .
C00S C 0.8487(13) 0.1556(5) 0.7706(3) 0.0325(17) Uani 1 1 d . . . . .
H00S H 1.0012 0.1118 0.7697 0.039 Uiso 1 1 calc R U . . .
C00T C 1.2981(12) 0.1379(5) 0.6718(3) 0.0370(18) Uani 1 1 d . . . . .
H00G H 1.3762 0.1225 0.7105 0.056 Uiso 1 1 calc R U . . .
H00H H 1.4221 0.1288 0.6423 0.056 Uiso 1 1 calc R U . . .
H00J H 1.1810 0.0888 0.6720 0.056 Uiso 1 1 calc R U . . .
C00U C -0.1758(12) 0.2776(5) 0.9781(3) 0.0301(16) Uani 1 1 d . . . . .
C00V C 1.0435(13) 0.4494(5) 0.6093(3) 0.0310(16) Uani 1 1 d . . . . .
C00W C -0.3855(12) 0.2822(5) 1.0215(3) 0.0349(17) Uani 1 1 d . . . . .
H00O H -0.3752 0.3392 1.0418 0.052 Uiso 1 1 calc R U . . .
H00P H -0.3739 0.2138 1.0502 0.052 Uiso 1 1 calc R U . . .
H00Q H -0.5413 0.2965 1.0002 0.052 Uiso 1 1 calc R U . . .
C00X C 0.7099(12) 0.0222(5) 0.8592(3) 0.0311(16) Uani 1 1 d . . . . .
C00Y C 1.1655(12) 0.2523(5) 0.6572(3) 0.0322(16) Uani 1 1 d . . . . .
C00Z C 0.8935(12) -0.0766(5) 0.8599(3) 0.0312(16) Uani 1 1 d . . . . .
H00T H 1.0103 -0.0608 0.8284 0.047 Uiso 1 1 calc R U . . .
H00U H 0.8089 -0.1341 0.8540 0.047 Uiso 1 1 calc R U . . .
H00V H 0.9801 -0.0989 0.8977 0.047 Uiso 1 1 calc R U . . .
C010 C 0.8968(13) 0.7478(5) 0.5434(3) 0.0311(16) Uani 1 1 d . . . . .
C011 C 0.5928(14) 0.8877(5) 0.5805(3) 0.0403(19) Uani 1 1 d . . . . .
H011 H 0.4972 0.9558 0.5672 0.048 Uiso 1 1 calc R U . . .
C012 C 1.0971(13) 0.7356(5) 0.5063(3) 0.0341(17) Uani 1 1 d . . . . .
C013 C 1.0275(13) 0.5621(5) 0.5763(3) 0.0320(16) Uani 1 1 d . . . . .
C014 C 0.8430(13) 0.9372(5) 0.6875(3) 0.0417(19) Uani 1 1 d . . . . .
H01A H 0.8771 0.9692 0.6466 0.063 Uiso 1 1 calc R U . . .
H01B H 0.9939 0.8975 0.7073 0.063 Uiso 1 1 calc R U . . .
H01C H 0.7768 0.9935 0.7074 0.063 Uiso 1 1 calc R U . . .
C015 C 0.7408(14) 0.8546(5) 0.5402(3) 0.0387(18) Uani 1 1 d . . . . .
H015 H 0.7485 0.9058 0.5044 0.046 Uiso 1 1 calc R U . . .
C016 C 1.1937(15) 0.8192(5) 0.4586(3) 0.045(2) Uani 1 1 d . . . . .
H01D H 1.1149 0.8904 0.4613 0.068 Uiso 1 1 calc R U . . .
H01E H 1.1581 0.8073 0.4201 0.068 Uiso 1 1 calc R U . . .
H01F H 1.3701 0.8136 0.4637 0.068 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
S001 C007 1.717(6) . ?
S001 C00D 1.731(6) . ?
S002 C00A 1.725(6) . ?
S002 C00X 1.739(6) . ?
S003 C00G 1.727(6) . ?
S003 C00J 1.728(7) . ?
S004 C00U 1.717(6) . ?
S004 C009 1.728(6) . ?
S005 C00V 1.711(7) . ?
S005 C00Y 1.725(6) . ?
S006 C012 1.724(7) . ?
S006 C013 1.736(6) . ?
C007 C00F 1.366(8) . ?
C007 C00J 1.472(8) . ?
C008 C00Y 1.374(8) . ?
C008 C00B 1.410(8) . ?
C008 C00E 1.464(8) . ?
C009 C00N 1.356(8) . ?
C009 C00A 1.475(8) . ?
C00A C00K 1.342(8) . ?
C00B C00V 1.375(8) . ?
C00B H00B 0.9300 . ?
C00C C00D 1.367(9) . ?
C00C C00F 1.420(8) . ?
C00C C00L 1.460(8) . ?
C00D C00H 1.493(9) . ?
C00E C00S 1.331(8) . ?
C00E H00E 0.9300 . ?
C00F H00F 0.9300 . ?
C00G C00O 1.340(9) . ?
C00G C014 1.494(9) . ?
C00H H00A 0.9600 . ?
C00H H00C 0.9600 . ?
C00H H00D 0.9600 . ?
C00I C00J 1.364(8) . ?
C00I C00O 1.448(9) . ?
C00I H00I 0.9300 . ?
C00K C00P 1.417(8) . ?
C00K H00K 0.9300 . ?
C00L C00R 1.342(8) . ?
C00L H00L 0.9300 . ?
C00M C013 1.354(9) . ?
C00M C010 1.421(8) . ?
C00M H00M 0.9300 . ?
C00N C00Q 1.433(8) . ?
C00N H00N 0.9300 . ?
C00O C011 1.482(8) . ?
C00P C00X 1.381(8) . ?
C00P C00S 1.460(8) . ?
C00Q C00U 1.377(8) . ?
C00Q C00R 1.443(8) . ?
C00R H00R 0.9300 . ?
C00S H00S 0.9300 . ?
C00T C00Y 1.494(8) . ?
C00T H00G 0.9600 . ?
C00T H00H 0.9600 . ?
C00T H00J 0.9600 . ?
C00U C00W 1.503(8) . ?
C00V C013 1.454(8) . ?
C00W H00O 0.9600 . ?
C00W H00P 0.9600 . ?
C00W H00Q 0.9600 . ?
C00X C00Z 1.483(8) . ?
C00Z H00T 0.9600 . ?
C00Z H00U 0.9600 . ?
C00Z H00V 0.9600 . ?
C010 C012 1.382(9) . ?
C010 C015 1.479(9) . ?
C011 C015 1.316(9) . ?
C011 H011 0.9300 . ?
C012 C016 1.493(8) . ?
C014 H01A 0.9600 . ?
C014 H01B 0.9600 . ?
C014 H01C 0.9600 . ?
C015 H015 0.9300 . ?
C016 H01D 0.9600 . ?
C016 H01E 0.9600 . ?
C016 H01F 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
C007 S001 C00D 92.3(3) . . ?
C00A S002 C00X 92.2(3) . . ?
C00G S003 C00J 92.1(3) . . ?
C00U S004 C009 92.0(3) . . ?
C00V S005 C00Y 93.2(3) . . ?
C012 S006 C013 92.3(3) . . ?
C00F C007 C00J 128.8(6) . . ?
C00F C007 S001 110.6(5) . . ?
C00J C007 S001 120.6(5) . . ?
C00Y C008 C00B 112.2(5) . . ?
C00Y C008 C00E 128.1(6) . . ?
C00B C008 C00E 119.7(5) . . ?
C00N C009 C00A 125.5(5) . . ?
C00N C009 S004 111.0(5) . . ?
C00A C009 S004 123.4(4) . . ?
C00K C00A C009 125.9(5) . . ?
C00K C00A S002 110.6(5) . . ?
C009 C00A S002 123.3(4) . . ?
C00V C00B C008 114.3(6) . . ?
C00V C00B H00B 122.8 . . ?
C008 C00B H00B 122.8 . . ?
C00D C00C C00F 112.1(5) . . ?
C00D C00C C00L 124.8(6) . . ?
C00F C00C C00L 122.8(6) . . ?
C00C C00D C00H 129.0(6) . . ?
C00C C00D S001 111.1(5) . . ?
C00H C00D S001 119.6(5) . . ?
C00S C00E C008 130.9(6) . . ?
C00S C00E H00E 114.5 . . ?
C008 C00E H00E 114.5 . . ?
C007 C00F C00C 113.9(6) . . ?
C007 C00F H00F 123.1 . . ?
C00C C00F H00F 123.1 . . ?
C00O C00G C014 129.0(6) . . ?
C00O C00G S003 111.7(5) . . ?
C014 C00G S003 119.3(5) . . ?
C00D C00H H00A 109.5 . . ?
C00D C00H H00C 109.5 . . ?
H00A C00H H00C 109.5 . . ?
C00D C00H H00D 109.5 . . ?
H00A C00H H00D 109.5 . . ?
H00C C00H H00D 109.5 . . ?
C00J C00I C00O 112.4(6) . . ?
C00J C00I H00I 123.8 . . ?
C00O C00I H00I 123.8 . . ?
C00I C00J C007 130.3(6) . . ?
C00I C00J S003 110.9(5) . . ?
C007 C00J S003 118.6(5) . . ?
C00A C00K C00P 115.1(5) . . ?
C00A C00K H00K 122.5 . . ?
C00P C00K H00K 122.5 . . ?
C00R C00L C00C 129.3(6) . . ?
C00R C00L H00L 115.3 . . ?
C00C C00L H00L 115.3 . . ?
C013 C00M C010 113.5(6) . . ?
C013 C00M H00M 123.3 . . ?
C010 C00M H00M 123.3 . . ?
C009 C00N C00Q 113.8(6) . . ?
C009 C00N H00N 123.1 . . ?
C00Q C00N H00N 123.1 . . ?
C00G C00O C00I 112.8(6) . . ?
C00G C00O C011 122.0(6) . . ?
C00I C00O C011 124.8(7) . . ?
C00X C00P C00K 111.6(5) . . ?
C00X C00P C00S 125.0(6) . . ?
C00K C00P C00S 123.2(5) . . ?
C00U C00Q C00N 111.3(5) . . ?
C00U C00Q C00R 124.1(6) . . ?
C00N C00Q C00R 124.5(5) . . ?
C00L C00R C00Q 129.8(6) . . ?
C00L C00R H00R 115.1 . . ?
C00Q C00R H00R 115.1 . . ?
C00E C00S C00P 123.6(6) . . ?
C00E C00S H00S 118.2 . . ?
C00P C00S H00S 118.2 . . ?
C00Y C00T H00G 109.5 . . ?
C00Y C00T H00H 109.5 . . ?
H00G C00T H00H 109.5 . . ?
C00Y C00T H00J 109.5 . . ?
H00G C00T H00J 109.5 . . ?
H00H C00T H00J 109.5 . . ?
C00Q C00U C00W 128.0(6) . . ?
C00Q C00U S004 111.9(5) . . ?
C00W C00U S004 120.1(5) . . ?
C00B C00V C013 126.3(6) . . ?
C00B C00V S005 109.7(4) . . ?
C013 C00V S005 124.0(5) . . ?
C00U C00W H00O 109.5 . . ?
C00U C00W H00P 109.5 . . ?
H00O C00W H00P 109.5 . . ?
C00U C00W H00Q 109.5 . . ?
H00O C00W H00Q 109.5 . . ?
H00P C00W H00Q 109.5 . . ?
C00P C00X C00Z 129.9(6) . . ?
C00P C00X S002 110.5(5) . . ?
C00Z C00X S002 119.6(4) . . ?
C008 C00Y C00T 130.0(5) . . ?
C008 C00Y S005 110.5(5) . . ?
C00T C00Y S005 119.5(5) . . ?
C00X C00Z H00T 109.5 . . ?
C00X C00Z H00U 109.5 . . ?
H00T C00Z H00U 109.5 . . ?
C00X C00Z H00V 109.5 . . ?
H00T C00Z H00V 109.5 . . ?
H00U C00Z H00V 109.5 . . ?
C012 C010 C00M 112.8(6) . . ?
C012 C010 C015 121.9(6) . . ?
C00M C010 C015 125.3(6) . . ?
C015 C011 C00O 130.3(6) . . ?
C015 C011 H011 114.9 . . ?
C00O C011 H011 114.9 . . ?
C010 C012 C016 129.1(6) . . ?
C010 C012 S006 110.5(4) . . ?
C016 C012 S006 120.4(5) . . ?
C00M C013 C00V 127.7(6) . . ?
C00M C013 S006 110.9(5) . . ?
C00V C013 S006 121.4(5) . . ?
C00G C014 H01A 109.5 . . ?
C00G C014 H01B 109.5 . . ?
H01A C014 H01B 109.5 . . ?
C00G C014 H01C 109.5 . . ?
H01A C014 H01C 109.5 . . ?
H01B C014 H01C 109.5 . . ?
C011 C015 C010 129.5(6) . . ?
C011 C015 H015 115.2 . . ?
C010 C015 H015 115.2 . . ?
C012 C016 H01D 109.5 . . ?
C012 C016 H01E 109.5 . . ?
H01D C016 H01E 109.5 . . ?
C012 C016 H01F 109.5 . . ?
H01D C016 H01F 109.5 . . ?
H01E C016 H01F 109.5 . . ?

_refine_diff_density_max         0.493
_refine_diff_density_min         -0.426
_refine_diff_density_rms         0.099

####################################################################### 
# 
# 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_a1_a
_database_code_depnum_ccdc_archive 'CCDC 2256478'
loop_
_audit_author_name
_audit_author_address
'vishnu mishra'
;Indian Institute Of Science Education And Research , Pune
India
;
_audit_update_record             
;
2023-04-14 deposited with the CCDC.	2023-09-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H20 S4'
_chemical_formula_sum            'C24 H20 S4'
_chemical_formula_weight         436.64

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           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   23.035(4)
_cell_length_b                   4.0257(6)
_cell_length_c                   23.664(4)
_cell_angle_alpha                90
_cell_angle_beta                 114.896(4)
_cell_angle_gamma                90
_cell_volume                     1990.6(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    2737
_cell_measurement_theta_min      3.24
_cell_measurement_theta_max      27.51

_exptl_crystal_description       Rectangular
_exptl_crystal_colour            Yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.457
_exptl_crystal_F_000             912
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    0.486
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      273(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            18646
_diffrn_reflns_av_unetI/netI     0.0445
_diffrn_reflns_av_R_equivalents  0.0676
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         1.897
_diffrn_reflns_theta_max         28.402
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             2520
_reflns_number_gt                1836
_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    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0426P)²+2.8872P] 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         2520
_refine_ls_number_parameters     129
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0682
_refine_ls_R_factor_gt           0.0401
_refine_ls_wR_factor_ref         0.0989
_refine_ls_wR_factor_gt          0.0880
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      1.022
_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
S001 S 0.68037(2) 0.96932(14) 0.38929(2) 0.01679(14) Uani 1 1 d . . . . .
S002 S 0.67835(2) 0.48200(14) 0.25410(2) 0.01679(14) Uani 1 1 d . . . . .
C003 C 0.63469(10) 0.5016(6) 0.17454(9) 0.0163(4) Uani 1 1 d . . . . .
C004 C 0.57249(10) 0.6759(6) 0.34478(10) 0.0167(4) Uani 1 1 d . . . . .
H004 H 0.537338 0.550579 0.319147 0.020 Uiso 1 1 calc R U . . .
C005 C 0.57674(10) 0.6629(6) 0.15888(10) 0.0169(4) Uani 1 1 d . . . . .
C006 C 0.63744(10) 0.9631(5) 0.43393(9) 0.0156(4) Uani 1 1 d . . . . .
C007 C 0.57962(10) 0.8032(6) 0.40388(10) 0.0169(4) Uani 1 1 d . . . . .
C008 C 0.62133(10) 0.7535(6) 0.32930(9) 0.0162(4) Uani 1 1 d . . . . .
C009 C 0.46667(10) 0.7696(6) 0.06875(10) 0.0196(5) Uani 1 1 d . . . . .
H009 H 0.448932 0.798107 0.025766 0.024 Uiso 1 1 calc R U . . .
C00A C 0.62044(10) 0.6949(6) 0.26790(10) 0.0164(4) Uani 1 1 d . . . . .
C00B C 0.57100(10) 0.7805(6) 0.21331(10) 0.0167(4) Uani 1 1 d . . . . .
H00B H 0.536290 0.905354 0.211498 0.020 Uiso 1 1 calc R U . . .
C00C C 0.52998(11) 0.7054(6) 0.09406(10) 0.0203(5) Uani 1 1 d . . . . .
H00C H 0.547196 0.684221 0.065056 0.024 Uiso 1 1 calc R U . . .
C00D C 0.66495(11) 1.1230(6) 0.49706(10) 0.0218(5) Uani 1 1 d . . . . .
H00A H 0.687047 1.322852 0.495667 0.033 Uiso 1 1 calc R U . . .
H00D H 0.694384 0.972607 0.526896 0.033 Uiso 1 1 calc R U . . .
H00E H 0.631037 1.175804 0.509004 0.033 Uiso 1 1 calc R U . . .
C00E C 0.66089(11) 0.3523(6) 0.13232(10) 0.0230(5) Uani 1 1 d . . . . .
H00F H 0.626311 0.269972 0.095402 0.034 Uiso 1 1 calc R U . . .
H00G H 0.689155 0.172655 0.153333 0.034 Uiso 1 1 calc R U . . .
H00H H 0.684050 0.518351 0.121078 0.034 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
S001 C006 1.725(2) . ?
S001 C008 1.730(2) . ?
S002 C003 1.723(2) . ?
S002 C00A 1.728(2) . ?
C003 C005 1.387(3) . ?
C003 C00E 1.494(3) . ?
C004 C008 1.358(3) . ?
C004 C007 1.432(3) . ?
C004 H004 0.9300 . ?
C005 C00B 1.430(3) . ?
C005 C00C 1.467(3) . ?
C006 C007 1.377(3) . ?
C006 C00D 1.500(3) . ?
C007 C009 1.469(3) 2_655 ?
C008 C00A 1.464(3) . ?
C009 C00C 1.348(3) . ?
C009 H009 0.9300 . ?
C00A C00B 1.359(3) . ?
C00B H00B 0.9300 . ?
C00C H00C 0.9300 . ?
C00D H00A 0.9600 . ?
C00D H00D 0.9600 . ?
C00D H00E 0.9600 . ?
C00E H00F 0.9600 . ?
C00E H00G 0.9600 . ?
C00E H00H 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
C006 S001 C008 92.29(10) . . ?
C003 S002 C00A 92.39(10) . . ?
C005 C003 C00E 128.6(2) . . ?
C005 C003 S002 111.52(15) . . ?
C00E C003 S002 119.88(16) . . ?
C008 C004 C007 114.4(2) . . ?
C008 C004 H004 122.8 . . ?
C007 C004 H004 122.8 . . ?
C003 C005 C00B 110.97(19) . . ?
C003 C005 C00C 122.3(2) . . ?
C00B C005 C00C 126.7(2) . . ?
C007 C006 C00D 128.8(2) . . ?
C007 C006 S001 111.71(15) . . ?
C00D C006 S001 119.54(16) . . ?
C006 C007 C004 111.09(19) . . ?
C006 C007 C009 122.6(2) . 2_655 ?
C004 C007 C009 126.3(2) . 2_655 ?
C004 C008 C00A 124.31(19) . . ?
C004 C008 S001 110.38(16) . . ?
C00A C008 S001 124.97(16) . . ?
C00C C009 C007 132.3(2) . 2_655 ?
C00C C009 H009 113.9 . . ?
C007 C009 H009 113.9 2_655 . ?
C00B C00A C008 123.98(19) . . ?
C00B C00A S002 110.54(16) . . ?
C008 C00A S002 125.31(16) . . ?
C00A C00B C005 114.46(19) . . ?
C00A C00B H00B 122.8 . . ?
C005 C00B H00B 122.8 . . ?
C009 C00C C005 131.9(2) . . ?
C009 C00C H00C 114.0 . . ?
C005 C00C H00C 114.0 . . ?
C006 C00D H00A 109.5 . . ?
C006 C00D H00D 109.5 . . ?
H00A C00D H00D 109.5 . . ?
C006 C00D H00E 109.5 . . ?
H00A C00D H00E 109.5 . . ?
H00D C00D H00E 109.5 . . ?
C003 C00E H00F 109.5 . . ?
C003 C00E H00G 109.5 . . ?
H00F C00E H00G 109.5 . . ?
C003 C00E H00H 109.5 . . ?
H00F C00E H00H 109.5 . . ?
H00G C00E H00H 109.5 . . ?

_refine_diff_density_max         0.383
_refine_diff_density_min         -0.315
_refine_diff_density_rms         0.075

####################################################################### 
# 
# 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_b2_a
_database_code_depnum_ccdc_archive 'CCDC 2279167'
loop_
_audit_author_name
_audit_author_address
'vishnu mishra'
;Indian Institute Of Science Education And Research , Pune
India
;
_audit_update_record             
;
2023-07-04 deposited with the CCDC.	2023-09-01 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_RINTA01_b2_a                
;
PROBLEM: The value of Rint is greater than 0.25
 Rint given 0.278
RESPONSE: The Crystal quality was not good. After several attempt of data collection, the
reported one is found to be the best one.
;
_vrf_SHFSU01_b2_a                
;
PROBLEM: The absolute value of parameter shift to su ratio > 0.20
Absolute value of the parameter shift to su ratio given 0.448
Additional refinement cycles may be required.
RESPONSE: All measured crystals were of low quality. Therefore,
not better data could be obtained. Additional refinement cycles do not
improve the results.
;
_vrf_PLAT020_b2_a                
;
PROBLEM: The Value of Rint is Greater Than 0.12 ......... 0.278 Report
RESPONSE: The Crystal quality was not good. After several attempt of data collection, the
reported one is found to be the best one.
;
_vrf_PLAT080_b2_a                
;
PROBLEM: Maximum Shift/Error ............................ 0.45 Why ?
RESPONSE: See above
;
_vrf_PLAT213_b2_a                
;
PROBLEM: Atom C26 has ADP max/min Ratio ..... 7.5 oblate
RESPONSE: These alerts are generated because there is a large amount of disorder in the structure due to the dispersed electron density of Fullerene and solvent. Short
contacts between disordered fragments are to be expected.
;
_vrf_PLAT026_b2_a                
;
PROBLEM: Ratio Observed / Unique Reflections (too) Low .. 33% Check
RESPONSE: The crystal was low diffracting.
;
_vrf_PLAT340_b2_a                
;
PROBLEM: Low Bond Precision on C-C Bonds ............... 0.01425 Ang.
RESPONSE: These alerts are generated because there is a large amount of disorder in the structure.
;
# end Validation Reply Form
_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C84 H20 S4'
_chemical_formula_sum            'C84 H20 S4'
_chemical_formula_weight         1157.24

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/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   15.595(6)
_cell_length_b                   17.734(7)
_cell_length_c                   17.811(7)
_cell_angle_alpha                90
_cell_angle_beta                 108.212(9)
_cell_angle_gamma                90
_cell_volume                     4679(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    1652
_cell_measurement_theta_min      2.39
_cell_measurement_theta_max      18.38

_exptl_crystal_description       Rectangular
_exptl_crystal_colour            Brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.643
_exptl_crystal_F_000             2352.0
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    0.266
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      273(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            42299
_diffrn_reflns_av_unetI/netI     0.3487
_diffrn_reflns_av_R_equivalents  0.2778
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.663
_diffrn_reflns_theta_max         27.483
_diffrn_reflns_theta_full        25.242
_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             10721
_reflns_number_gt                3542
_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    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0887P)²] 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-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.0036(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         10721
_refine_ls_number_parameters     798
_refine_ls_number_restraints     350
_refine_ls_R_factor_all          0.2907
_refine_ls_R_factor_gt           0.0938
_refine_ls_wR_factor_ref         0.2646
_refine_ls_wR_factor_gt          0.1820
_refine_ls_goodness_of_fit_ref   0.971
_refine_ls_restrained_S_all      0.970
_refine_ls_shift/su_max          0.448
_refine_ls_shift/su_mean         0.003

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 0.14720(12) 0.31422(10) 0.54315(11) 0.0269(5) Uani 1 1 d . U . . .
C1 C 0.2860(4) 0.3928(4) 0.6126(4) 0.0254(17) Uani 1 1 d . U . . .
H1 H 0.325110 0.433251 0.630023 0.030 Uiso 1 1 calc R U . . .
S2 S 0.17460(11) 0.55556(10) 0.53570(11) 0.0263(5) Uani 1 1 d . U . . .
C2 C 0.1959(4) 0.4013(4) 0.5703(4) 0.0238(17) Uani 1 1 d . U . . .
S3 S 0.41317(12) 0.44229(10) 0.92570(11) 0.0278(5) Uani 1 1 d . U . . .
C3 C 0.2462(4) 0.2672(4) 0.5924(4) 0.0242(17) Uani 1 1 d . U . . .
S4 S 0.19172(12) 0.48528(10) 0.92669(12) 0.0270(5) Uani 1 1 d . U . . .
C4 C 0.3133(4) 0.3162(4) 0.6271(4) 0.0221(16) Uani 1 1 d . U . . .
C5 C 0.1425(4) 0.4698(4) 0.5653(4) 0.0213(16) Uani 1 1 d . U . . .
C6 C 0.1050(4) 0.6058(4) 0.5763(4) 0.0230(16) Uani 1 1 d . U . . .
C7 C 0.0580(4) 0.5579(4) 0.6082(4) 0.0225(15) Uani 1 1 d . U . . .
C8 C 0.0777(4) 0.4806(4) 0.6009(4) 0.0234(16) Uani 1 1 d . U . . .
H8 H 0.049371 0.441387 0.618600 0.028 Uiso 1 1 calc R U . . .
C9 C 0.2497(5) 0.1824(4) 0.5932(5) 0.038(2) Uani 1 1 d . U . . .
H9A H 0.257457 0.164688 0.544817 0.057 Uiso 1 1 calc R U . . .
H9B H 0.194458 0.162738 0.598271 0.057 Uiso 1 1 calc R U . . .
H9C H 0.299524 0.165803 0.637083 0.057 Uiso 1 1 calc R U . . .
C10 C 0.4037(4) 0.2928(4) 0.6785(5) 0.0286(18) Uani 1 1 d . U . . .
H10 H 0.435451 0.260230 0.655972 0.034 Uiso 1 1 calc R U . . .
C11 C 0.4449(4) 0.3126(4) 0.7532(5) 0.0272(17) Uani 1 1 d . U . . .
H11 H 0.502246 0.292468 0.775653 0.033 Uiso 1 1 calc R U . . .
C12 C 0.4128(4) 0.3617(3) 0.8050(4) 0.0228(16) Uani 1 1 d . U . . .
C13 C 0.3225(4) 0.3894(4) 0.7915(4) 0.0250(17) Uani 1 1 d . U . . .
H13 H 0.274837 0.376989 0.746832 0.030 Uiso 1 1 calc R U . . .
C14 C 0.3126(4) 0.4349(4) 0.8491(4) 0.0216(15) Uani 1 1 d . U . . .
C15 C 0.4685(4) 0.3853(3) 0.8777(4) 0.0259(17) Uani 1 1 d . U . . .
C16 C 0.1040(4) 0.6898(3) 0.5782(4) 0.0288(18) Uani 1 1 d . U . . .
H16A H 0.056298 0.708297 0.533587 0.043 Uiso 1 1 calc R U . . .
H16B H 0.160808 0.708836 0.576001 0.043 Uiso 1 1 calc R U . . .
H16C H 0.094188 0.706485 0.626116 0.043 Uiso 1 1 calc R U . . .
C17 C 0.0010(5) 0.5840(4) 0.6562(5) 0.0291(17) Uani 1 1 d . U . . .
H17 H -0.051884 0.609218 0.628980 0.035 Uiso 1 1 calc R U . . .
C18 C 0.0169(4) 0.5753(4) 0.7339(4) 0.0266(17) Uani 1 1 d . U . . .
H18 H -0.027166 0.594889 0.753527 0.032 Uiso 1 1 calc R U . . .
C19 C 0.0938(4) 0.5395(3) 0.7929(4) 0.0215(15) Uani 1 1 d . U . . .
C20 C 0.1730(4) 0.5081(3) 0.7805(4) 0.0235(16) Uani 1 1 d . U . . .
H20 H 0.183410 0.509289 0.731862 0.028 Uiso 1 1 calc R U . . .
C21 C 0.2314(4) 0.4764(3) 0.8461(4) 0.0233(16) Uani 1 1 d . U . . .
C22 C 0.0951(4) 0.5319(4) 0.8702(5) 0.0256(16) Uani 1 1 d . U . . .
C23 C 0.5672(4) 0.3666(4) 0.9176(5) 0.039(2) Uani 1 1 d . U . . .
H23A H 0.573158 0.313953 0.930736 0.059 Uiso 1 1 calc R U . . .
H23B H 0.589814 0.395988 0.965015 0.059 Uiso 1 1 calc R U . . .
H23C H 0.601156 0.378062 0.882450 0.059 Uiso 1 1 calc R U . . .
C24 C 0.0282(4) 0.5568(4) 0.9085(4) 0.0263(17) Uani 1 1 d . U . . .
H24A H 0.020456 0.610404 0.903069 0.039 Uiso 1 1 calc R U . . .
H24B H 0.049228 0.543715 0.963527 0.039 Uiso 1 1 calc R U . . .
H24C H -0.028527 0.532279 0.883641 0.039 Uiso 1 1 calc R U . . .
C25 C 0.2732(6) 0.1708(5) 0.1591(6) 0.053(2) Uani 1 1 d . U . . .
C26 C 0.3362(6) 0.1252(4) 0.2167(6) 0.052(2) Uani 1 1 d . U . . .
C27 C 0.4223(6) 0.1298(4) 0.2045(7) 0.058(2) Uani 1 1 d . U . . .
C28 C 0.4201(7) 0.1774(5) 0.1407(6) 0.060(2) Uani 1 1 d . U . . .
C29 C 0.3227(7) 0.2062(5) 0.1075(6) 0.060(2) Uani 1 1 d . U . . .
C30 C 0.2082(6) 0.2149(6) 0.1749(7) 0.066(2) Uani 1 1 d . U . . .
C31 C 0.2006(6) 0.2130(6) 0.2511(8) 0.070(3) Uani 1 1 d . U . . .
C32 C 0.2526(7) 0.1718(5) 0.3068(7) 0.062(2) Uani 1 1 d . U . . .
C33 C 0.3270(7) 0.1249(4) 0.2958(7) 0.065(2) Uani 1 1 d . U . . .
C34 C 0.4031(9) 0.1260(6) 0.3600(8) 0.084(3) Uani 1 1 d . U . . .
C35 C 0.4842(7) 0.1273(5) 0.3495(7) 0.065(2) Uani 1 1 d . U . . .
C36 C 0.4982(6) 0.1311(4) 0.2731(7) 0.057(2) Uani 1 1 d . U . . .
C37 C 0.5732(5) 0.1774(5) 0.2770(7) 0.053(2) Uani 1 1 d . U . . .
C38 C 0.5702(6) 0.2228(5) 0.2134(7) 0.057(2) Uani 1 1 d . U . . .
C39 C 0.4909(7) 0.2253(5) 0.1428(6) 0.058(2) Uani 1 1 d . U . . .
C40 C 0.4732(7) 0.2998(5) 0.1129(5) 0.051(2) Uani 1 1 d . U . . .
C41 C 0.3836(7) 0.3239(6) 0.0826(5) 0.062(2) Uani 1 1 d . U . . .
C42 C 0.3093(7) 0.2762(7) 0.0812(6) 0.071(3) Uani 1 1 d . U . . .
C43 C 0.2415(6) 0.3226(6) 0.0983(5) 0.061(2) Uani 1 1 d . U . . .
C44 C 0.1914(5) 0.2889(6) 0.1450(6) 0.058(2) Uani 1 1 d . U . . .
C45 C 0.1714(5) 0.3372(6) 0.2055(6) 0.054(2) Uani 1 1 d . U . . .
C46 C 0.1769(5) 0.2937(6) 0.2721(7) 0.060(2) Uani 1 1 d . U . . .
C47 C 0.2098(6) 0.3193(6) 0.3421(7) 0.061(2) Uani 1 1 d . U . . .
C48 C 0.2732(7) 0.2701(6) 0.4071(6) 0.064(2) Uani 1 1 d . U . . .
C49 C 0.2925(8) 0.2020(6) 0.3895(7) 0.074(3) Uani 1 1 d . U . . .
C50 C 0.3806(9) 0.1739(5) 0.4212(7) 0.072(3) Uani 1 1 d . U . . .
C51 C 0.4514(8) 0.2179(7) 0.4670(6) 0.079(3) Uani 1 1 d . U . . .
C52 C 0.5429(9) 0.2205(7) 0.4580(7) 0.086(3) Uani 1 1 d . U . . .
C53 C 0.5550(8) 0.1765(7) 0.4049(7) 0.081(3) Uani 1 1 d . U . . .
C54 C 0.6098(5) 0.2066(5) 0.3568(7) 0.058(2) Uani 1 1 d . U . . .
C55 C 0.6409(5) 0.2807(6) 0.3654(7) 0.070(3) Uani 1 1 d . U . . .
C56 C 0.6367(6) 0.3245(6) 0.2992(9) 0.071(2) Uani 1 1 d . U . . .
C57 C 0.6050(6) 0.2989(6) 0.2287(8) 0.069(3) Uani 1 1 d . U . . .
C58 C 0.5409(7) 0.3489(6) 0.1625(7) 0.064(2) Uani 1 1 d . U . . .
C59 C 0.5204(7) 0.4167(6) 0.1796(7) 0.069(3) Uani 1 1 d . U . . .
C60 C 0.4342(8) 0.4443(5) 0.1499(6) 0.062(2) Uani 1 1 d . U . . .
C61 C 0.3618(7) 0.4033(6) 0.1015(6) 0.067(2) Uani 1 1 d . U . . .
C62 C 0.2706(7) 0.3979(7) 0.1113(6) 0.072(2) Uani 1 1 d . U . . .
C63 C 0.2568(7) 0.4427(6) 0.1659(6) 0.065(2) Uani 1 1 d . U . . .
C64 C 0.2028(5) 0.4103(5) 0.2128(6) 0.050(2) Uani 1 1 d . U . . .
C65 C 0.2411(5) 0.4406(4) 0.2920(6) 0.0436(19) Uani 1 1 d . U . . .
C66 C 0.2431(6) 0.3939(5) 0.3573(6) 0.048(2) Uani 1 1 d . U . . .
C67 C 0.3228(7) 0.3952(5) 0.4257(6) 0.058(2) Uani 1 1 d . U . . .
C68 C 0.3404(7) 0.3195(5) 0.4565(5) 0.056(2) Uani 1 1 d . U . . .
C69 C 0.4309(8) 0.2952(6) 0.4874(5) 0.068(2) Uani 1 1 d . U . . .
C70 C 0.5043(8) 0.3432(7) 0.4878(6) 0.084(3) Uani 1 1 d . U . . .
C71 C 0.5728(7) 0.2944(7) 0.4705(7) 0.082(3) Uani 1 1 d . U . . .
C72 C 0.6206(6) 0.3294(6) 0.4252(7) 0.073(3) Uani 1 1 d . U . . .
C73 C 0.6039(7) 0.4032(7) 0.3960(8) 0.077(3) Uani 1 1 d . U . . .
C74 C 0.6134(6) 0.4054(6) 0.3193(8) 0.073(3) Uani 1 1 d . U . . .
C75 C 0.5613(6) 0.4465(5) 0.2612(7) 0.059(2) Uani 1 1 d . U . . .
C76 C 0.4878(7) 0.4935(5) 0.2737(7) 0.062(2) Uani 1 1 d . U . . .
C77 C 0.4113(7) 0.4929(5) 0.2114(7) 0.066(2) Uani 1 1 d . U . . .
C78 C 0.3289(6) 0.4928(4) 0.2192(6) 0.051(2) Uani 1 1 d . U . . .
C79 C 0.3151(6) 0.4888(4) 0.2960(6) 0.046(2) Uani 1 1 d . U . . .
C80 C 0.3911(6) 0.4896(4) 0.3628(6) 0.048(2) Uani 1 1 d . U . . .
C81 C 0.3951(7) 0.4413(5) 0.4287(6) 0.061(2) Uani 1 1 d . U . . .
C82 C 0.4892(7) 0.4115(6) 0.4612(5) 0.065(2) Uani 1 1 d . U . . .
C83 C 0.5409(6) 0.4465(5) 0.4099(6) 0.062(2) Uani 1 1 d . U . . .
C84 C 0.4775(6) 0.4936(4) 0.3524(6) 0.051(2) Uani 1 1 d . 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 C2 1.723(7) . ?
S1 C3 1.732(6) . ?
C1 C2 1.379(8) . ?
C1 C4 1.422(9) . ?
C1 H1 0.9300 . ?
S2 C6 1.727(7) . ?
S2 C5 1.734(7) . ?
C2 C5 1.460(9) . ?
S3 C15 1.720(8) . ?
S3 C14 1.733(6) . ?
C3 C4 1.353(9) . ?
C3 C9 1.504(9) . ?
S4 C22 1.737(7) . ?
S4 C21 1.739(8) . ?
C4 C10 1.481(9) . ?
C5 C8 1.364(10) . ?
C6 C7 1.358(9) . ?
C6 C16 1.492(8) . ?
C7 C8 1.419(9) . ?
C7 C17 1.486(10) . ?
C8 H8 0.9300 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 C11 1.330(9) . ?
C10 H10 0.9300 . ?
C11 C12 1.466(10) . ?
C11 H11 0.9300 . ?
C12 C15 1.380(9) . ?
C12 C13 1.439(9) . ?
C13 C14 1.351(9) . ?
C13 H13 0.9300 . ?
C14 C21 1.450(9) . ?
C15 C23 1.517(8) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 C18 1.337(10) . ?
C17 H17 0.9300 . ?
C18 C19 1.469(9) . ?
C18 H18 0.9300 . ?
C19 C22 1.377(10) . ?
C19 C20 1.433(9) . ?
C20 C21 1.359(9) . ?
C20 H20 0.9300 . ?
C22 C24 1.482(10) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 C30 1.376(13) . ?
C25 C26 1.430(12) . ?
C25 C29 1.509(14) . ?
C26 C27 1.428(13) . ?
C26 C33 1.460(14) . ?
C27 C28 1.407(14) . ?
C27 C36 1.410(12) . ?
C28 C39 1.384(13) . ?
C28 C29 1.536(13) . ?
C29 C42 1.320(12) . ?
C30 C31 1.400(15) . ?
C30 C44 1.411(13) . ?
C31 C32 1.293(13) . ?
C31 C46 1.553(13) . ?
C32 C33 1.489(14) . ?
C32 C49 1.508(14) . ?
C33 C34 1.367(14) . ?
C34 C35 1.336(15) . ?
C34 C50 1.507(16) . ?
C35 C36 1.447(15) . ?
C35 C53 1.507(14) . ?
C36 C37 1.413(12) . ?
C37 C38 1.379(13) . ?
C37 C54 1.451(13) . ?
C38 C57 1.448(13) . ?
C38 C39 1.463(13) . ?
C39 C40 1.419(12) . ?
C40 C41 1.398(12) . ?
C40 C58 1.440(12) . ?
C41 C42 1.429(13) . ?
C41 C61 1.510(13) . ?
C42 C43 1.445(14) . ?
C43 C62 1.406(13) . ?
C43 C44 1.437(14) . ?
C44 C45 1.484(13) . ?
C45 C64 1.376(12) . ?
C45 C46 1.395(14) . ?
C46 C47 1.273(13) . ?
C47 C66 1.416(12) . ?
C47 C48 1.538(14) . ?
C48 C49 1.307(13) . ?
C48 C68 1.436(13) . ?
C49 C50 1.403(14) . ?
C50 C51 1.389(14) . ?
C51 C69 1.480(14) . ?
C51 C52 1.486(16) . ?
C52 C53 1.285(16) . ?
C52 C71 1.386(15) . ?
C53 C54 1.486(15) . ?
C54 C55 1.391(12) . ?
C55 C56 1.396(15) . ?
C55 C72 1.481(15) . ?
C56 C57 1.281(14) . ?
C56 C74 1.548(14) . ?
C57 C58 1.562(14) . ?
C58 C59 1.304(12) . ?
C59 C60 1.372(13) . ?
C59 C75 1.489(14) . ?
C60 C61 1.393(13) . ?
C60 C77 1.522(14) . ?
C61 C62 1.488(14) . ?
C62 C63 1.325(14) . ?
C63 C64 1.476(14) . ?
C63 C78 1.512(13) . ?
C64 C65 1.451(12) . ?
C65 C79 1.419(11) . ?
C65 C66 1.421(12) . ?
C66 C67 1.444(12) . ?
C67 C81 1.381(13) . ?
C67 C68 1.443(12) . ?
C68 C69 1.413(13) . ?
C69 C70 1.425(15) . ?
C70 C82 1.296(13) . ?
C70 C71 1.481(16) . ?
C71 C72 1.401(16) . ?
C72 C73 1.403(14) . ?
C73 C83 1.329(14) . ?
C73 C74 1.420(16) . ?
C74 C75 1.319(13) . ?
C75 C76 1.490(13) . ?
C76 C77 1.353(13) . ?
C76 C84 1.458(14) . ?
C77 C78 1.334(13) . ?
C78 C79 1.453(13) . ?
C79 C80 1.393(12) . ?
C80 C84 1.419(12) . ?
C80 C81 1.438(13) . ?
C81 C82 1.495(13) . ?
C82 C83 1.527(15) . ?
C83 C84 1.447(12) . ?

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 S1 C3 92.5(3) . . ?
C2 C1 C4 113.6(6) . . ?
C2 C1 H1 123.2 . . ?
C4 C1 H1 123.2 . . ?
C6 S2 C5 92.6(3) . . ?
C1 C2 C5 126.1(6) . . ?
C1 C2 S1 109.9(5) . . ?
C5 C2 S1 122.4(5) . . ?
C15 S3 C14 92.0(3) . . ?
C4 C3 C9 128.1(6) . . ?
C4 C3 S1 111.2(5) . . ?
C9 C3 S1 120.7(5) . . ?
C22 S4 C21 91.9(4) . . ?
C3 C4 C1 112.7(6) . . ?
C3 C4 C10 123.6(6) . . ?
C1 C4 C10 123.6(6) . . ?
C8 C5 C2 125.4(6) . . ?
C8 C5 S2 110.2(5) . . ?
C2 C5 S2 122.3(5) . . ?
C7 C6 C16 127.2(7) . . ?
C7 C6 S2 110.2(5) . . ?
C16 C6 S2 122.5(6) . . ?
C6 C7 C8 113.9(7) . . ?
C6 C7 C17 123.0(6) . . ?
C8 C7 C17 122.6(6) . . ?
C5 C8 C7 113.0(6) . . ?
C5 C8 H8 123.5 . . ?
C7 C8 H8 123.5 . . ?
C3 C9 H9A 109.5 . . ?
C3 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C3 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 C4 127.8(7) . . ?
C11 C10 H10 116.1 . . ?
C4 C10 H10 116.1 . . ?
C10 C11 C12 129.3(6) . . ?
C10 C11 H11 115.4 . . ?
C12 C11 H11 115.4 . . ?
C15 C12 C13 110.4(7) . . ?
C15 C12 C11 122.2(6) . . ?
C13 C12 C11 127.3(6) . . ?
C14 C13 C12 114.6(6) . . ?
C14 C13 H13 122.7 . . ?
C12 C13 H13 122.7 . . ?
C13 C14 C21 125.5(6) . . ?
C13 C14 S3 110.6(5) . . ?
C21 C14 S3 123.7(5) . . ?
C12 C15 C23 128.5(7) . . ?
C12 C15 S3 112.2(5) . . ?
C23 C15 S3 119.3(5) . . ?
C6 C16 H16A 109.5 . . ?
C6 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C6 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 C7 127.5(6) . . ?
C18 C17 H17 116.3 . . ?
C7 C17 H17 116.3 . . ?
C17 C18 C19 129.5(7) . . ?
C17 C18 H18 115.2 . . ?
C19 C18 H18 115.2 . . ?
C22 C19 C20 111.8(6) . . ?
C22 C19 C18 120.7(7) . . ?
C20 C19 C18 127.4(7) . . ?
C21 C20 C19 114.0(7) . . ?
C21 C20 H20 123.0 . . ?
C19 C20 H20 123.0 . . ?
C20 C21 C14 125.7(7) . . ?
C20 C21 S4 110.9(5) . . ?
C14 C21 S4 123.2(5) . . ?
C19 C22 C24 129.7(6) . . ?
C19 C22 S4 111.4(6) . . ?
C24 C22 S4 118.9(6) . . ?
C15 C23 H23A 109.5 . . ?
C15 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C15 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C30 C25 C26 124.0(11) . . ?
C30 C25 C29 115.9(9) . . ?
C26 C25 C29 107.7(8) . . ?
C27 C26 C25 109.1(9) . . ?
C27 C26 C33 121.9(9) . . ?
C25 C26 C33 116.1(9) . . ?
C28 C27 C36 119.5(9) . . ?
C28 C27 C26 111.7(9) . . ?
C36 C27 C26 116.3(11) . . ?
C39 C28 C27 121.9(10) . . ?
C39 C28 C29 119.5(9) . . ?
C27 C28 C29 106.4(9) . . ?
C42 C29 C25 123.6(10) . . ?
C42 C29 C28 118.5(10) . . ?
C25 C29 C28 105.1(8) . . ?
C25 C30 C31 118.4(11) . . ?
C25 C30 C44 120.9(11) . . ?
C31 C30 C44 109.0(10) . . ?
C32 C31 C30 122.2(12) . . ?
C32 C31 C46 118.4(11) . . ?
C30 C31 C46 108.1(10) . . ?
C31 C32 C33 122.9(11) . . ?
C31 C32 C49 121.2(11) . . ?
C33 C32 C49 103.1(10) . . ?
C34 C33 C26 119.0(12) . . ?
C34 C33 C32 112.9(12) . . ?
C26 C33 C32 116.2(9) . . ?
C35 C34 C33 119.7(14) . . ?
C35 C34 C50 122.4(12) . . ?
C33 C34 C50 106.0(12) . . ?
C34 C35 C36 124.1(11) . . ?
C34 C35 C53 116.8(13) . . ?
C36 C35 C53 107.1(9) . . ?
C27 C36 C37 120.6(10) . . ?
C27 C36 C35 118.9(10) . . ?
C37 C36 C35 110.2(9) . . ?
C38 C37 C36 118.9(9) . . ?
C38 C37 C54 119.9(8) . . ?
C36 C37 C54 108.8(10) . . ?
C37 C38 C57 118.4(10) . . ?
C37 C38 C39 121.8(9) . . ?
C57 C38 C39 107.4(9) . . ?
C28 C39 C40 120.0(10) . . ?
C28 C39 C38 117.2(10) . . ?
C40 C39 C38 111.4(9) . . ?
C41 C40 C39 119.0(9) . . ?
C41 C40 C58 120.2(9) . . ?
C39 C40 C58 108.3(9) . . ?
C40 C41 C42 122.2(10) . . ?
C40 C41 C61 117.9(9) . . ?
C42 C41 C61 108.5(10) . . ?
C29 C42 C41 120.9(11) . . ?
C29 C42 C43 120.3(12) . . ?
C41 C42 C43 107.6(10) . . ?
C62 C43 C44 120.3(10) . . ?
C62 C43 C42 110.8(10) . . ?
C44 C43 C42 116.9(10) . . ?
C30 C44 C43 122.3(10) . . ?
C30 C44 C45 108.6(11) . . ?
C43 C44 C45 117.1(9) . . ?
C64 C45 C46 121.0(9) . . ?
C64 C45 C44 117.6(10) . . ?
C46 C45 C44 109.1(9) . . ?
C47 C46 C45 122.3(10) . . ?
C47 C46 C31 120.7(10) . . ?
C45 C46 C31 105.1(10) . . ?
C46 C47 C66 122.1(11) . . ?
C46 C47 C48 120.2(10) . . ?
C66 C47 C48 105.9(9) . . ?
C49 C48 C68 122.2(11) . . ?
C49 C48 C47 119.0(10) . . ?
C68 C48 C47 106.9(9) . . ?
C48 C49 C50 120.1(11) . . ?
C48 C49 C32 120.4(11) . . ?
C50 C49 C32 108.7(11) . . ?
C51 C50 C49 122.4(11) . . ?
C51 C50 C34 114.8(12) . . ?
C49 C50 C34 109.2(11) . . ?
C50 C51 C69 118.1(10) . . ?
C50 C51 C52 124.6(13) . . ?
C69 C51 C52 106.6(11) . . ?
C53 C52 C71 125.0(15) . . ?
C53 C52 C51 115.3(13) . . ?
C71 C52 C51 107.4(13) . . ?
C52 C53 C54 116.7(13) . . ?
C52 C53 C35 125.9(14) . . ?
C54 C53 C35 105.5(10) . . ?
C55 C54 C37 117.5(10) . . ?
C55 C54 C53 121.3(11) . . ?
C37 C54 C53 108.3(9) . . ?
C54 C55 C56 120.7(11) . . ?
C54 C55 C72 118.9(12) . . ?
C56 C55 C72 108.6(10) . . ?
C57 C56 C55 122.1(11) . . ?
C57 C56 C74 120.6(12) . . ?
C55 C56 C74 105.9(12) . . ?
C56 C57 C38 121.5(12) . . ?
C56 C57 C58 119.9(10) . . ?
C38 C57 C58 105.9(9) . . ?
C59 C58 C40 121.0(10) . . ?
C59 C58 C57 119.6(11) . . ?
C40 C58 C57 107.0(9) . . ?
C58 C59 C60 121.4(10) . . ?
C58 C59 C75 119.5(11) . . ?
C60 C59 C75 108.6(10) . . ?
C59 C60 C61 124.0(10) . . ?
C59 C60 C77 110.3(10) . . ?
C61 C60 C77 114.5(10) . . ?
C60 C61 C62 125.5(11) . . ?
C60 C61 C41 115.4(9) . . ?
C62 C61 C41 104.9(10) . . ?
C63 C62 C43 124.9(12) . . ?
C63 C62 C61 115.3(11) . . ?
C43 C62 C61 108.2(10) . . ?
C62 C63 C64 115.7(11) . . ?
C62 C63 C78 123.6(11) . . ?
C64 C63 C78 108.5(9) . . ?
C45 C64 C65 117.8(9) . . ?
C45 C64 C63 124.2(10) . . ?
C65 C64 C63 105.7(8) . . ?
C79 C65 C66 120.0(8) . . ?
C79 C65 C64 110.7(9) . . ?
C66 C65 C64 118.4(8) . . ?
C47 C66 C65 118.4(9) . . ?
C47 C66 C67 110.1(9) . . ?
C65 C66 C67 118.4(8) . . ?
C81 C67 C68 118.7(9) . . ?
C81 C67 C66 121.3(10) . . ?
C68 C67 C66 108.5(8) . . ?
C69 C68 C48 120.1(10) . . ?
C69 C68 C67 118.7(9) . . ?
C48 C68 C67 108.6(9) . . ?
C68 C69 C70 121.5(10) . . ?
C68 C69 C51 117.0(9) . . ?
C70 C69 C51 108.7(11) . . ?
C82 C70 C69 120.2(12) . . ?
C82 C70 C71 122.1(13) . . ?
C69 C70 C71 106.3(11) . . ?
C52 C71 C72 122.7(14) . . ?
C52 C71 C70 111.0(13) . . ?
C72 C71 C70 114.1(11) . . ?
C71 C72 C73 123.8(12) . . ?
C71 C72 C55 115.3(10) . . ?
C73 C72 C55 109.5(12) . . ?
C83 C73 C72 122.2(13) . . ?
C83 C73 C74 118.0(12) . . ?
C72 C73 C74 108.6(12) . . ?
C75 C74 C73 123.1(11) . . ?
C75 C74 C56 117.5(12) . . ?
C73 C74 C56 107.4(11) . . ?
C74 C75 C59 122.8(10) . . ?
C74 C75 C76 120.4(11) . . ?
C59 C75 C76 103.3(9) . . ?
C77 C76 C84 117.0(10) . . ?
C77 C76 C75 113.3(11) . . ?
C84 C76 C75 117.8(9) . . ?
C78 C77 C76 123.1(12) . . ?
C78 C77 C60 121.6(10) . . ?
C76 C77 C60 104.4(10) . . ?
C77 C78 C79 122.0(10) . . ?
C77 C78 C63 119.2(10) . . ?
C79 C78 C63 105.2(8) . . ?
C80 C79 C65 120.8(9) . . ?
C80 C79 C78 117.8(9) . . ?
C65 C79 C78 109.8(8) . . ?
C79 C80 C84 118.6(10) . . ?
C79 C80 C81 119.9(9) . . ?
C84 C80 C81 109.7(9) . . ?
C67 C81 C80 119.6(10) . . ?
C67 C81 C82 119.8(10) . . ?
C80 C81 C82 108.3(10) . . ?
C70 C82 C81 121.0(11) . . ?
C70 C82 C83 121.9(12) . . ?
C81 C82 C83 105.3(9) . . ?
C73 C83 C84 125.7(12) . . ?
C73 C83 C82 115.8(11) . . ?
C84 C83 C82 106.6(9) . . ?
C80 C84 C83 110.2(9) . . ?
C80 C84 C76 121.4(9) . . ?
C83 C84 C76 115.0(9) . . ?

_refine_diff_density_max         0.853
_refine_diff_density_min         -0.433
_refine_diff_density_rms         0.104

