# Supplementary Information (SI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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 2375299'
loop_
_audit_author_name
_audit_author_address
' Kanagasabai'
;CCDC
India
;
_audit_update_record             
;
2024-08-02 deposited with the CCDC.	2024-10-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C34 H20'
_chemical_formula_sum            'C34 H20'
_chemical_formula_weight         428.50

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'

_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                   9.8987(7)
_cell_length_b                   21.3915(15)
_cell_length_c                   20.2646(15)
_cell_angle_alpha                90
_cell_angle_beta                 96.076(3)
_cell_angle_gamma                90
_cell_volume                     4266.9(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    304(2)
_cell_measurement_reflns_used    1234
_cell_measurement_theta_min      2.42
_cell_measurement_theta_max      20.02

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.334
_exptl_crystal_F_000             1792
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.225
_exptl_crystal_size_mid          0.193
_exptl_crystal_size_min          0.069
_exptl_absorpt_coefficient_mu    0.076
_shelx_estimated_absorpt_T_min   0.983
_shelx_estimated_absorpt_T_max   0.995
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.983
_exptl_absorpt_correction_T_max  0.995
_exptl_absorpt_process_details   'SADABS (Bruker, 2004)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      304(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_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            82327
_diffrn_reflns_av_unetI/netI     0.0615
_diffrn_reflns_av_R_equivalents  0.1336
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.579
_diffrn_reflns_theta_max         25.054
_diffrn_reflns_theta_full        25.054
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             7523
_reflns_number_gt                4324
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     0.996
_reflns_Friedel_fraction_full    0.998

_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 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    
'ORTEP3 (Farrugia, 1997) and Mercury (Bruno et al., 2002)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1837P)²+6.5751P] 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         7523
_refine_ls_number_parameters     613
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1180
_refine_ls_R_factor_gt           0.0593
_refine_ls_wR_factor_ref         0.2582
_refine_ls_wR_factor_gt          0.1830
_refine_ls_goodness_of_fit_ref   0.768
_refine_ls_restrained_S_all      0.768
_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
C001 C 0.9589(3) 0.18488(15) 0.02232(17) 0.0409(8) Uani 1 1 d . . . . .
C002 C 0.7266(3) 0.18841(16) -0.03852(17) 0.0406(8) Uani 1 1 d . . . . .
C003 C 1.1903(3) 0.17797(16) 0.07890(17) 0.0419(8) Uani 1 1 d . . . . .
C004 C 0.8373(3) 0.28576(15) 0.00747(17) 0.0398(8) Uani 1 1 d . . . . .
C005 C 1.0909(3) 0.27940(15) 0.04466(16) 0.0390(8) Uani 1 1 d . . . . .
C006 C 0.9644(3) 0.25111(16) 0.02361(16) 0.0406(8) Uani 1 1 d . . . . .
C007 C 1.3121(3) 0.28533(16) 0.10136(17) 0.0429(8) Uani 1 1 d . . . . .
C008 C 1.1993(3) 0.24294(16) 0.07649(16) 0.0403(8) Uani 1 1 d . . . . .
C009 C 1.3048(4) 0.13727(15) 0.10581(17) 0.0423(8) Uani 1 1 d . . . . .
C010 C 0.7230(3) 0.25574(16) -0.02522(17) 0.0417(8) Uani 1 1 d . . . . .
C011 C 1.0713(3) 0.15028(16) 0.05038(18) 0.0441(8) Uani 1 1 d . . . . .
H011 H 1.065760 0.106882 0.049818 0.053 Uiso 1 1 calc R U . . .
C012 C 0.6036(4) 0.29052(18) -0.03977(19) 0.0515(9) Uani 1 1 d . . . . .
H012 H 0.528717 0.271594 -0.063245 0.062 Uiso 1 1 calc R U . . .
C013 C 0.8345(4) 0.08818(16) -0.01979(19) 0.0488(9) Uani 1 1 d . . . . .
H013 H 0.907693 0.064164 -0.001838 0.059 Uiso 1 1 calc R U . . .
C014 C 1.2733(3) 0.34510(16) 0.07698(17) 0.0419(8) Uani 1 1 d . . . . .
C015 C 0.8391(3) 0.15302(16) -0.01099(16) 0.0404(8) Uani 1 1 d . . . . .
C016 C 1.4271(4) 0.13694(18) 0.0768(2) 0.0537(10) Uani 1 1 d . . . . .
H016 H 1.437899 0.163742 0.041598 0.064 Uiso 1 1 calc R U . . .
C017 C 1.1439(3) 0.34436(16) 0.04027(17) 0.0433(8) Uani 1 1 d . . . . .
C018 C 0.6173(4) 0.09393(19) -0.0822(2) 0.0556(10) Uani 1 1 d . . . . .
H018 H 0.543964 0.074278 -0.106105 0.067 Uiso 1 1 calc R U . . .
C019 C 1.3562(4) 0.39803(17) 0.08672(18) 0.0475(9) Uani 1 1 d . . . . .
C020 C 1.1877(4) 0.45151(18) 0.0131(2) 0.0564(10) Uani 1 1 d . . . . .
H020 H 1.159769 0.487561 -0.010112 0.068 Uiso 1 1 calc R U . . .
C021 C 1.1032(4) 0.39826(17) 0.00592(19) 0.0501(9) Uani 1 1 d . . . . .
H021 H 1.021594 0.399374 -0.021398 0.060 Uiso 1 1 calc R U . . .
C022 C 0.5939(4) 0.35143(18) -0.0205(2) 0.0545(10) Uani 1 1 d . . . . .
H022 H 0.514625 0.373957 -0.032181 0.065 Uiso 1 1 calc R U . . .
C023 C 0.8213(4) 0.34700(16) 0.03067(18) 0.0452(9) Uani 1 1 d . . . . .
H023 H 0.893309 0.366014 0.056307 0.054 Uiso 1 1 calc R U . . .
C024 C 1.2934(4) 0.09750(16) 0.15869(18) 0.0486(9) Uani 1 1 d . . . . .
H024 H 1.212980 0.096507 0.178621 0.058 Uiso 1 1 calc R U . . .
C025 C 1.5138(4) 0.3330(2) 0.1551(2) 0.0594(11) Uani 1 1 d . . . . .
H025 H 1.593657 0.329140 0.183413 0.071 Uiso 1 1 calc R U . . .
C026 C 0.6179(4) 0.15728(18) -0.07492(19) 0.0504(9) Uani 1 1 d . . . . .
H026 H 0.544831 0.180422 -0.094478 0.060 Uiso 1 1 calc R U . . .
C027 C 0.7027(4) 0.37924(18) 0.0165(2) 0.0519(10) Uani 1 1 d . . . . .
H027 H 0.695209 0.419964 0.031761 0.062 Uiso 1 1 calc R U . . .
C028 C 1.5316(4) 0.09749(19) 0.0996(2) 0.0596(11) Uani 1 1 d . . . . .
H028 H 1.611091 0.096914 0.078952 0.071 Uiso 1 1 calc R U . . .
C029 C 1.4324(4) 0.27920(19) 0.14093(19) 0.0513(9) Uani 1 1 d . . . . .
H029 H 1.460141 0.240429 0.158184 0.062 Uiso 1 1 calc R U . . .
C030 C 0.7256(4) 0.05895(18) -0.0540(2) 0.0547(10) Uani 1 1 d . . . . .
H030 H 0.724601 0.015656 -0.058289 0.066 Uiso 1 1 calc R U . . .
C031 C 1.3092(4) 0.45267(18) 0.0526(2) 0.0543(10) Uani 1 1 d . . . . .
H031 H 1.360212 0.489233 0.056874 0.065 Uiso 1 1 calc R U . . .
C032 C 1.4796(4) 0.3899(2) 0.12886(19) 0.0554(10) Uani 1 1 d . . . . .
H032 H 1.537053 0.423866 0.138453 0.066 Uiso 1 1 calc R U . . .
C033 C 1.4002(4) 0.05919(17) 0.1822(2) 0.0578(10) Uani 1 1 d . . . . .
H033 H 1.391573 0.033246 0.218397 0.069 Uiso 1 1 calc R U . . .
C034 C 1.5190(4) 0.05908(18) 0.1527(2) 0.0600(11) Uani 1 1 d . . . . .
H034 H 1.590402 0.033085 0.168670 0.072 Uiso 1 1 calc R U . . .
C036 C -0.0094(3) 0.11323(16) 0.83694(17) 0.0430(8) Uani 1 1 d . . . . .
C037 C 0.1056(4) 0.21444(17) 0.86106(18) 0.0472(9) Uani 1 1 d . . . . .
C038 C -0.1308(3) 0.21311(15) 0.80595(16) 0.0395(8) Uani 1 1 d . . . . .
C039 C -0.3658(3) 0.20838(16) 0.75289(17) 0.0416(8) Uani 1 1 d . . . . .
C040 C -0.2404(4) 0.11436(16) 0.77449(18) 0.0444(8) Uani 1 1 d . . . . .
H040 H -0.235789 0.070968 0.772944 0.053 Uiso 1 1 calc R U . . .
C041 C -0.1274(3) 0.14694(15) 0.80412(17) 0.0404(8) Uani 1 1 d . . . . .
C042 C -0.4744(4) 0.10286(16) 0.72111(17) 0.0432(8) Uani 1 1 d . . . . .
C043 C -0.2559(3) 0.24299(15) 0.78542(16) 0.0407(8) Uani 1 1 d . . . . .
C044 C -0.4563(4) 0.05768(17) 0.67360(18) 0.0489(9) Uani 1 1 d . . . . .
H044 H -0.374100 0.055408 0.655312 0.059 Uiso 1 1 calc R U . . .
C045 C -0.3583(4) 0.14308(16) 0.74740(17) 0.0422(8) Uani 1 1 d . . . . .
C046 C -0.4362(4) 0.31056(17) 0.75676(18) 0.0474(9) Uani 1 1 d . . . . .
C047 C 0.1007(4) 0.14662(18) 0.86932(18) 0.0468(9) Uani 1 1 d . . . . .
C048 C -0.0055(4) 0.04759(18) 0.8404(2) 0.0535(10) Uani 1 1 d . . . . .
H048 H -0.076512 0.024867 0.818302 0.064 Uiso 1 1 calc R U . . .
C049 C -0.4774(4) 0.25198(17) 0.73004(18) 0.0461(9) Uani 1 1 d . . . . .
C050 C -0.0038(4) 0.24619(16) 0.82607(17) 0.0432(8) Uani 1 1 d . . . . .
C051 C 0.2066(4) 0.1130(2) 0.9052(2) 0.0586(10) Uani 1 1 d . . . . .
H051 H 0.279112 0.134839 0.927239 0.070 Uiso 1 1 calc R U . . .
C052 C 0.2233(4) 0.2488(2) 0.8821(2) 0.0673(12) Uani 1 1 d . . . . .
H052 H 0.294160 0.229098 0.907919 0.081 Uiso 1 1 calc R U . . .
C053 C 0.0170(4) 0.30806(17) 0.8057(2) 0.0522(9) Uani 1 1 d . . . . .
H053 H -0.050812 0.328003 0.778177 0.063 Uiso 1 1 calc R U . . .
C054 C -0.3440(5) 0.41551(18) 0.8216(2) 0.0650(12) Uani 1 1 d . . . . .
H054 H -0.313315 0.451104 0.844906 0.078 Uiso 1 1 calc R U . . .
C055 C -0.5591(4) 0.01606(18) 0.6532(2) 0.0602(11) Uani 1 1 d . . . . .
H055 H -0.545249 -0.014344 0.621839 0.072 Uiso 1 1 calc R U . . .
C056 C 0.0989(4) 0.0160(2) 0.8752(2) 0.0605(11) Uani 1 1 d . . . . .
H056 H 0.098532 -0.027416 0.876431 0.073 Uiso 1 1 calc R U . . .
C057 C -0.6802(4) 0.3013(2) 0.6800(2) 0.0659(12) Uani 1 1 d . . . . .
H057 H -0.761589 0.298636 0.652681 0.079 Uiso 1 1 calc R U . . .
C058 C -0.5185(4) 0.36400(18) 0.7493(2) 0.0567(11) Uani 1 1 d . . . . .
C059 C -0.3061(4) 0.30818(16) 0.79244(17) 0.0442(9) Uani 1 1 d . . . . .
C060 C 0.2056(4) 0.0493(2) 0.9086(2) 0.0626(11) Uani 1 1 d . . . . .
H060 H 0.276161 0.028181 0.933160 0.075 Uiso 1 1 calc R U . . .
C061 C -0.2615(4) 0.36101(17) 0.8272(2) 0.0551(10) Uani 1 1 d . . . . .
H061 H -0.178973 0.360969 0.853824 0.066 Uiso 1 1 calc R U . . .
C062 C 0.1345(4) 0.33951(19) 0.8254(2) 0.0613(11) Uani 1 1 d . . . . .
H062 H 0.145659 0.380487 0.811663 0.074 Uiso 1 1 calc R U . . .
C063 C -0.7021(4) 0.0639(2) 0.7261(2) 0.0608(11) Uani 1 1 d . . . . .
H063 H -0.785138 0.066275 0.743541 0.073 Uiso 1 1 calc R U . . .
C064 C -0.5989(4) 0.10548(19) 0.7476(2) 0.0528(10) Uani 1 1 d . . . . .
H064 H -0.612694 0.135138 0.779769 0.063 Uiso 1 1 calc R U . . .
C065 C -0.6822(4) 0.0194(2) 0.6792(2) 0.0643(12) Uani 1 1 d . . . . .
H065 H -0.751471 -0.008445 0.664981 0.077 Uiso 1 1 calc R U . . .
C066 C -0.5991(4) 0.2474(2) 0.69067(19) 0.0551(10) Uani 1 1 d . . . . .
H066 H -0.627263 0.209474 0.671458 0.066 Uiso 1 1 calc R U . . .
C067 C -0.6431(4) 0.3574(2) 0.7086(2) 0.0674(12) Uani 1 1 d . . . . .
H067 H -0.700350 0.391751 0.701216 0.081 Uiso 1 1 calc R U . . .
C068 C 0.2368(5) 0.3104(2) 0.8658(3) 0.0753(13) Uani 1 1 d . . . . .
H068 H 0.314271 0.332507 0.881881 0.090 Uiso 1 1 calc R U . . .
C069 C -0.4660(5) 0.41802(19) 0.7836(2) 0.0661(12) Uani 1 1 d . . . . .
H069 H -0.514996 0.455193 0.780254 0.079 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
C001 C011 1.406(5) . ?
C001 C006 1.418(5) . ?
C001 C015 1.469(5) . ?
C002 C015 1.411(5) . ?
C002 C026 1.406(5) . ?
C002 C010 1.466(5) . ?
C003 C011 1.389(5) . ?
C003 C008 1.394(5) . ?
C003 C009 1.486(5) . ?
C004 C023 1.406(5) . ?
C004 C010 1.405(5) . ?
C004 C006 1.467(5) . ?
C005 C006 1.415(5) . ?
C005 C008 1.425(5) . ?
C005 C017 1.491(5) . ?
C007 C029 1.370(5) . ?
C007 C014 1.409(5) . ?
C007 C008 1.484(5) . ?
C009 C024 1.382(5) . ?
C009 C016 1.401(5) . ?
C010 C012 1.401(5) . ?
C011 H011 0.9300 . ?
C012 C022 1.367(5) . ?
C012 H012 0.9300 . ?
C013 C030 1.370(5) . ?
C013 C015 1.399(5) . ?
C013 H013 0.9300 . ?
C014 C017 1.412(5) . ?
C014 C019 1.400(5) . ?
C016 C028 1.376(5) . ?
C016 H016 0.9300 . ?
C017 C021 1.385(5) . ?
C018 C026 1.363(5) . ?
C018 C030 1.380(5) . ?
C018 H018 0.9300 . ?
C019 C031 1.412(5) . ?
C019 C032 1.425(5) . ?
C020 C031 1.372(5) . ?
C020 C021 1.412(5) . ?
C020 H020 0.9300 . ?
C021 H021 0.9300 . ?
C022 C027 1.380(5) . ?
C022 H022 0.9300 . ?
C023 C027 1.366(5) . ?
C023 H023 0.9300 . ?
C024 C033 1.382(5) . ?
C024 H024 0.9300 . ?
C025 C032 1.358(6) . ?
C025 C029 1.416(6) . ?
C025 H025 0.9300 . ?
C026 H026 0.9300 . ?
C027 H027 0.9300 . ?
C028 C034 1.369(6) . ?
C028 H028 0.9300 . ?
C029 H029 0.9300 . ?
C030 H030 0.9300 . ?
C031 H031 0.9300 . ?
C032 H032 0.9300 . ?
C033 C034 1.375(6) . ?
C033 H033 0.9300 . ?
C034 H034 0.9300 . ?
C036 C048 1.406(5) . ?
C036 C047 1.406(5) . ?
C036 C041 1.470(5) . ?
C037 C052 1.405(5) . ?
C037 C050 1.406(5) . ?
C037 C047 1.462(5) . ?
C038 C043 1.416(5) . ?
C038 C041 1.416(5) . ?
C038 C050 1.462(5) . ?
C039 C045 1.404(5) . ?
C039 C043 1.420(5) . ?
C039 C049 1.482(5) . ?
C040 C045 1.381(5) . ?
C040 C041 1.398(5) . ?
C040 H040 0.9300 . ?
C042 C044 1.389(5) . ?
C042 C064 1.397(5) . ?
C042 C045 1.488(5) . ?
C043 C059 1.492(5) . ?
C044 C055 1.383(5) . ?
C044 H044 0.9300 . ?
C046 C058 1.403(5) . ?
C046 C049 1.408(5) . ?
C046 C059 1.409(5) . ?
C047 C051 1.408(5) . ?
C048 C056 1.366(5) . ?
C048 H048 0.9300 . ?
C049 C066 1.376(5) . ?
C050 C053 1.408(5) . ?
C051 C060 1.366(6) . ?
C051 H051 0.9300 . ?
C052 C068 1.368(6) . ?
C052 H052 0.9300 . ?
C053 C062 1.366(5) . ?
C053 H053 0.9300 . ?
C054 C069 1.363(6) . ?
C054 C061 1.421(6) . ?
C054 H054 0.9300 . ?
C055 C065 1.378(6) . ?
C055 H055 0.9300 . ?
C056 C060 1.389(6) . ?
C056 H056 0.9300 . ?
C057 C067 1.366(6) . ?
C057 C066 1.409(6) . ?
C057 H057 0.9300 . ?
C058 C067 1.416(6) . ?
C058 C069 1.419(6) . ?
C059 C061 1.380(5) . ?
C060 H060 0.9300 . ?
C061 H061 0.9300 . ?
C062 C068 1.381(6) . ?
C062 H062 0.9300 . ?
C063 C065 1.376(6) . ?
C063 C064 1.389(5) . ?
C063 H063 0.9300 . ?
C064 H064 0.9300 . ?
C065 H065 0.9300 . ?
C066 H066 0.9300 . ?
C067 H067 0.9300 . ?
C068 H068 0.9300 . ?
C069 H069 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
C011 C001 C006 119.4(3) . . ?
C011 C001 C015 120.5(3) . . ?
C006 C001 C015 120.0(3) . . ?
C015 C002 C026 118.8(3) . . ?
C015 C002 C010 119.2(3) . . ?
C026 C002 C010 121.9(3) . . ?
C011 C003 C008 117.7(3) . . ?
C011 C003 C009 118.9(3) . . ?
C008 C003 C009 123.2(3) . . ?
C023 C004 C010 118.0(3) . . ?
C023 C004 C006 121.3(3) . . ?
C010 C004 C006 120.2(3) . . ?
C006 C005 C008 120.2(3) . . ?
C006 C005 C017 133.3(3) . . ?
C008 C005 C017 106.5(3) . . ?
C005 C006 C001 117.6(3) . . ?
C005 C006 C004 124.2(3) . . ?
C001 C006 C004 118.1(3) . . ?
C029 C007 C014 118.7(3) . . ?
C029 C007 C008 135.7(3) . . ?
C014 C007 C008 105.6(3) . . ?
C003 C008 C005 120.9(3) . . ?
C003 C008 C007 130.2(3) . . ?
C005 C008 C007 108.8(3) . . ?
C024 C009 C016 117.9(3) . . ?
C024 C009 C003 121.6(3) . . ?
C016 C009 C003 120.5(3) . . ?
C012 C010 C004 118.4(3) . . ?
C012 C010 C002 121.3(3) . . ?
C004 C010 C002 120.1(3) . . ?
C003 C011 C001 123.0(3) . . ?
C003 C011 H011 118.5 . . ?
C001 C011 H011 118.5 . . ?
C022 C012 C010 122.0(4) . . ?
C022 C012 H012 119.0 . . ?
C010 C012 H012 119.0 . . ?
C030 C013 C015 122.0(4) . . ?
C030 C013 H013 119.0 . . ?
C015 C013 H013 119.0 . . ?
C017 C014 C019 124.7(3) . . ?
C017 C014 C007 111.9(3) . . ?
C019 C014 C007 123.4(3) . . ?
C013 C015 C002 117.9(3) . . ?
C013 C015 C001 122.2(3) . . ?
C002 C015 C001 119.8(3) . . ?
C028 C016 C009 120.9(4) . . ?
C028 C016 H016 119.5 . . ?
C009 C016 H016 119.5 . . ?
C021 C017 C014 117.1(3) . . ?
C021 C017 C005 136.1(3) . . ?
C014 C017 C005 106.5(3) . . ?
C026 C018 C030 120.0(4) . . ?
C026 C018 H018 120.0 . . ?
C030 C018 H018 120.0 . . ?
C014 C019 C031 116.3(3) . . ?
C014 C019 C032 116.0(3) . . ?
C031 C019 C032 127.7(3) . . ?
C031 C020 C021 123.2(4) . . ?
C031 C020 H020 118.4 . . ?
C021 C020 H020 118.4 . . ?
C017 C021 C020 118.8(4) . . ?
C017 C021 H021 120.6 . . ?
C020 C021 H021 120.6 . . ?
C012 C022 C027 119.5(3) . . ?
C012 C022 H022 120.3 . . ?
C027 C022 H022 120.3 . . ?
C027 C023 C004 121.6(3) . . ?
C027 C023 H023 119.2 . . ?
C004 C023 H023 119.2 . . ?
C009 C024 C033 120.7(4) . . ?
C009 C024 H024 119.6 . . ?
C033 C024 H024 119.6 . . ?
C032 C025 C029 122.5(4) . . ?
C032 C025 H025 118.8 . . ?
C029 C025 H025 118.8 . . ?
C018 C026 C002 121.4(4) . . ?
C018 C026 H026 119.3 . . ?
C002 C026 H026 119.3 . . ?
C023 C027 C022 120.0(4) . . ?
C023 C027 H027 120.0 . . ?
C022 C027 H027 120.0 . . ?
C016 C028 C034 120.3(4) . . ?
C016 C028 H028 119.9 . . ?
C034 C028 H028 119.9 . . ?
C007 C029 C025 118.8(4) . . ?
C007 C029 H029 120.6 . . ?
C025 C029 H029 120.6 . . ?
C013 C030 C018 119.8(4) . . ?
C013 C030 H030 120.1 . . ?
C018 C030 H030 120.1 . . ?
C020 C031 C019 119.6(3) . . ?
C020 C031 H031 120.2 . . ?
C019 C031 H031 120.2 . . ?
C025 C032 C019 120.4(4) . . ?
C025 C032 H032 119.8 . . ?
C019 C032 H032 119.8 . . ?
C034 C033 C024 120.6(4) . . ?
C034 C033 H033 119.7 . . ?
C024 C033 H033 119.7 . . ?
C033 C034 C028 119.6(4) . . ?
C033 C034 H034 120.2 . . ?
C028 C034 H034 120.2 . . ?
C048 C036 C047 117.9(3) . . ?
C048 C036 C041 121.9(3) . . ?
C047 C036 C041 120.1(3) . . ?
C052 C037 C050 118.1(4) . . ?
C052 C037 C047 121.4(3) . . ?
C050 C037 C047 120.3(3) . . ?
C043 C038 C041 117.8(3) . . ?
C043 C038 C050 124.2(3) . . ?
C041 C038 C050 118.0(3) . . ?
C045 C039 C043 120.7(3) . . ?
C045 C039 C049 130.2(3) . . ?
C043 C039 C049 109.1(3) . . ?
C045 C040 C041 123.6(3) . . ?
C045 C040 H040 118.2 . . ?
C041 C040 H040 118.2 . . ?
C040 C041 C038 119.3(3) . . ?
C040 C041 C036 120.7(3) . . ?
C038 C041 C036 119.9(3) . . ?
C044 C042 C064 118.6(3) . . ?
C044 C042 C045 119.9(3) . . ?
C064 C042 C045 121.2(3) . . ?
C038 C043 C039 120.3(3) . . ?
C038 C043 C059 133.1(3) . . ?
C039 C043 C059 106.5(3) . . ?
C055 C044 C042 120.7(4) . . ?
C055 C044 H044 119.7 . . ?
C042 C044 H044 119.7 . . ?
C040 C045 C039 117.4(3) . . ?
C040 C045 C042 118.3(3) . . ?
C039 C045 C042 123.9(3) . . ?
C058 C046 C049 122.8(4) . . ?
C058 C046 C059 125.0(4) . . ?
C049 C046 C059 112.1(3) . . ?
C036 C047 C051 118.7(4) . . ?
C036 C047 C037 118.9(3) . . ?
C051 C047 C037 122.3(3) . . ?
C056 C048 C036 122.3(4) . . ?
C056 C048 H048 118.8 . . ?
C036 C048 H048 118.8 . . ?
C066 C049 C046 119.1(3) . . ?
C066 C049 C039 135.6(4) . . ?
C046 C049 C039 105.3(3) . . ?
C053 C050 C037 118.2(3) . . ?
C053 C050 C038 121.4(3) . . ?
C037 C050 C038 120.1(3) . . ?
C060 C051 C047 121.8(4) . . ?
C060 C051 H051 119.1 . . ?
C047 C051 H051 119.1 . . ?
C068 C052 C037 122.0(4) . . ?
C068 C052 H052 119.0 . . ?
C037 C052 H052 119.0 . . ?
C062 C053 C050 121.6(4) . . ?
C062 C053 H053 119.2 . . ?
C050 C053 H053 119.2 . . ?
C069 C054 C061 123.0(4) . . ?
C069 C054 H054 118.5 . . ?
C061 C054 H054 118.5 . . ?
C065 C055 C044 120.4(4) . . ?
C065 C055 H055 119.8 . . ?
C044 C055 H055 119.8 . . ?
C048 C056 C060 119.6(4) . . ?
C048 C056 H056 120.2 . . ?
C060 C056 H056 120.2 . . ?
C067 C057 C066 122.1(4) . . ?
C067 C057 H057 119.0 . . ?
C066 C057 H057 119.0 . . ?
C046 C058 C067 116.3(4) . . ?
C046 C058 C069 115.6(4) . . ?
C067 C058 C069 128.2(4) . . ?
C061 C059 C046 117.3(3) . . ?
C061 C059 C043 136.2(4) . . ?
C046 C059 C043 106.3(3) . . ?
C051 C060 C056 119.7(4) . . ?
C051 C060 H060 120.2 . . ?
C056 C060 H060 120.2 . . ?
C059 C061 C054 118.7(4) . . ?
C059 C061 H061 120.6 . . ?
C054 C061 H061 120.6 . . ?
C053 C062 C068 119.9(4) . . ?
C053 C062 H062 120.0 . . ?
C068 C062 H062 120.0 . . ?
C065 C063 C064 120.4(4) . . ?
C065 C063 H063 119.8 . . ?
C064 C063 H063 119.8 . . ?
C063 C064 C042 120.2(4) . . ?
C063 C064 H064 119.9 . . ?
C042 C064 H064 119.9 . . ?
C055 C065 C063 119.7(4) . . ?
C055 C065 H065 120.1 . . ?
C063 C065 H065 120.1 . . ?
C049 C066 C057 118.7(4) . . ?
C049 C066 H066 120.6 . . ?
C057 C066 H066 120.6 . . ?
C057 C067 C058 120.8(4) . . ?
C057 C067 H067 119.6 . . ?
C058 C067 H067 119.6 . . ?
C052 C068 C062 119.6(4) . . ?
C052 C068 H068 120.2 . . ?
C062 C068 H068 120.2 . . ?
C054 C069 C058 120.1(4) . . ?
C054 C069 H069 119.9 . . ?
C058 C069 H069 119.9 . . ?

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
C008 C005 C006 C001 -13.1(5) . . . . ?
C017 C005 C006 C001 165.8(4) . . . . ?
C008 C005 C006 C004 162.6(3) . . . . ?
C017 C005 C006 C004 -18.5(6) . . . . ?
C011 C001 C006 C005 9.0(5) . . . . ?
C015 C001 C006 C005 -168.0(3) . . . . ?
C011 C001 C006 C004 -166.9(3) . . . . ?
C015 C001 C006 C004 16.0(5) . . . . ?
C023 C004 C006 C005 -20.0(5) . . . . ?
C010 C004 C006 C005 167.4(3) . . . . ?
C023 C004 C006 C001 155.7(3) . . . . ?
C010 C004 C006 C001 -16.9(5) . . . . ?
C011 C003 C008 C005 -1.2(5) . . . . ?
C009 C003 C008 C005 174.2(3) . . . . ?
C011 C003 C008 C007 -179.1(3) . . . . ?
C009 C003 C008 C007 -3.7(6) . . . . ?
C006 C005 C008 C003 9.4(5) . . . . ?
C017 C005 C008 C003 -169.7(3) . . . . ?
C006 C005 C008 C007 -172.3(3) . . . . ?
C017 C005 C008 C007 8.6(4) . . . . ?
C029 C007 C008 C003 -10.6(7) . . . . ?
C014 C007 C008 C003 171.6(4) . . . . ?
C029 C007 C008 C005 171.3(4) . . . . ?
C014 C007 C008 C005 -6.4(4) . . . . ?
C011 C003 C009 C024 -63.9(5) . . . . ?
C008 C003 C009 C024 120.8(4) . . . . ?
C011 C003 C009 C016 114.3(4) . . . . ?
C008 C003 C009 C016 -61.0(5) . . . . ?
C023 C004 C010 C012 7.2(5) . . . . ?
C006 C004 C010 C012 -180.0(3) . . . . ?
C023 C004 C010 C002 -167.8(3) . . . . ?
C006 C004 C010 C002 5.0(5) . . . . ?
C015 C002 C010 C012 -167.0(3) . . . . ?
C026 C002 C010 C012 9.4(5) . . . . ?
C015 C002 C010 C004 7.8(5) . . . . ?
C026 C002 C010 C004 -175.7(3) . . . . ?
C008 C003 C011 C001 -3.0(5) . . . . ?
C009 C003 C011 C001 -178.5(3) . . . . ?
C006 C001 C011 C003 -1.0(5) . . . . ?
C015 C001 C011 C003 176.0(3) . . . . ?
C004 C010 C012 C022 -3.0(5) . . . . ?
C002 C010 C012 C022 172.0(4) . . . . ?
C029 C007 C014 C017 -176.6(3) . . . . ?
C008 C007 C014 C017 1.6(4) . . . . ?
C029 C007 C014 C019 5.2(5) . . . . ?
C008 C007 C014 C019 -176.6(3) . . . . ?
C030 C013 C015 C002 0.2(5) . . . . ?
C030 C013 C015 C001 -176.4(3) . . . . ?
C026 C002 C015 C013 -1.9(5) . . . . ?
C010 C002 C015 C013 174.7(3) . . . . ?
C026 C002 C015 C001 174.8(3) . . . . ?
C010 C002 C015 C001 -8.7(5) . . . . ?
C011 C001 C015 C013 -3.9(5) . . . . ?
C006 C001 C015 C013 173.1(3) . . . . ?
C011 C001 C015 C002 179.6(3) . . . . ?
C006 C001 C015 C002 -3.4(5) . . . . ?
C024 C009 C016 C028 1.0(6) . . . . ?
C003 C009 C016 C028 -177.3(3) . . . . ?
C019 C014 C017 C021 7.1(5) . . . . ?
C007 C014 C017 C021 -171.0(3) . . . . ?
C019 C014 C017 C005 -178.3(3) . . . . ?
C007 C014 C017 C005 3.6(4) . . . . ?
C006 C005 C017 C021 -13.4(7) . . . . ?
C008 C005 C017 C021 165.6(4) . . . . ?
C006 C005 C017 C014 173.5(4) . . . . ?
C008 C005 C017 C014 -7.5(4) . . . . ?
C017 C014 C019 C031 -5.1(5) . . . . ?
C007 C014 C019 C031 172.8(3) . . . . ?
C017 C014 C019 C032 176.1(3) . . . . ?
C007 C014 C019 C032 -5.9(5) . . . . ?
C014 C017 C021 C020 -4.3(5) . . . . ?
C005 C017 C021 C020 -176.8(4) . . . . ?
C031 C020 C021 C017 0.0(6) . . . . ?
C010 C012 C022 C027 -2.4(6) . . . . ?
C010 C004 C023 C027 -6.5(5) . . . . ?
C006 C004 C023 C027 -179.2(3) . . . . ?
C016 C009 C024 C033 0.6(5) . . . . ?
C003 C009 C024 C033 178.8(3) . . . . ?
C030 C018 C026 C002 -0.6(6) . . . . ?
C015 C002 C026 C018 2.1(5) . . . . ?
C010 C002 C026 C018 -174.3(3) . . . . ?
C004 C023 C027 C022 1.1(6) . . . . ?
C012 C022 C027 C023 3.3(6) . . . . ?
C009 C016 C028 C034 -2.0(6) . . . . ?
C014 C007 C029 C025 -0.8(5) . . . . ?
C008 C007 C029 C025 -178.3(4) . . . . ?
C032 C025 C029 C007 -2.6(6) . . . . ?
C015 C013 C030 C018 1.3(6) . . . . ?
C026 C018 C030 C013 -1.1(6) . . . . ?
C021 C020 C031 C019 2.0(6) . . . . ?
C014 C019 C031 C020 0.4(5) . . . . ?
C032 C019 C031 C020 179.0(4) . . . . ?
C029 C025 C032 C019 1.7(6) . . . . ?
C014 C019 C032 C025 2.4(5) . . . . ?
C031 C019 C032 C025 -176.1(4) . . . . ?
C009 C024 C033 C034 -1.2(6) . . . . ?
C024 C033 C034 C028 0.2(6) . . . . ?
C016 C028 C034 C033 1.3(6) . . . . ?
C045 C040 C041 C038 -1.2(5) . . . . ?
C045 C040 C041 C036 174.9(3) . . . . ?
C043 C038 C041 C040 8.3(5) . . . . ?
C050 C038 C041 C040 -169.1(3) . . . . ?
C043 C038 C041 C036 -167.9(3) . . . . ?
C050 C038 C041 C036 14.8(5) . . . . ?
C048 C036 C041 C040 -0.6(5) . . . . ?
C047 C036 C041 C040 -176.9(3) . . . . ?
C048 C036 C041 C038 175.5(3) . . . . ?
C047 C036 C041 C038 -0.9(5) . . . . ?
C041 C038 C043 C039 -11.3(5) . . . . ?
C050 C038 C043 C039 165.8(3) . . . . ?
C041 C038 C043 C059 166.1(3) . . . . ?
C050 C038 C043 C059 -16.8(6) . . . . ?
C045 C039 C043 C038 7.5(5) . . . . ?
C049 C039 C043 C038 -173.4(3) . . . . ?
C045 C039 C043 C059 -170.6(3) . . . . ?
C049 C039 C043 C059 8.5(4) . . . . ?
C064 C042 C044 C055 -0.3(5) . . . . ?
C045 C042 C044 C055 173.9(3) . . . . ?
C041 C040 C045 C039 -2.9(5) . . . . ?
C041 C040 C045 C042 -176.2(3) . . . . ?
C043 C039 C045 C040 -0.3(5) . . . . ?
C049 C039 C045 C040 -179.1(3) . . . . ?
C043 C039 C045 C042 172.7(3) . . . . ?
C049 C039 C045 C042 -6.2(6) . . . . ?
C044 C042 C045 C040 -55.2(5) . . . . ?
C064 C042 C045 C040 118.8(4) . . . . ?
C044 C042 C045 C039 131.9(4) . . . . ?
C064 C042 C045 C039 -54.1(5) . . . . ?
C048 C036 C047 C051 -2.1(5) . . . . ?
C041 C036 C047 C051 174.4(3) . . . . ?
C048 C036 C047 C037 174.1(3) . . . . ?
C041 C036 C047 C037 -9.4(5) . . . . ?
C052 C037 C047 C036 -168.6(4) . . . . ?
C050 C037 C047 C036 5.5(5) . . . . ?
C052 C037 C047 C051 7.4(6) . . . . ?
C050 C037 C047 C051 -178.5(3) . . . . ?
C047 C036 C048 C056 1.6(6) . . . . ?
C041 C036 C048 C056 -174.8(4) . . . . ?
C058 C046 C049 C066 5.0(5) . . . . ?
C059 C046 C049 C066 -176.4(3) . . . . ?
C058 C046 C049 C039 -176.4(3) . . . . ?
C059 C046 C049 C039 2.2(4) . . . . ?
C045 C039 C049 C066 -9.6(7) . . . . ?
C043 C039 C049 C066 171.4(4) . . . . ?
C045 C039 C049 C046 172.2(4) . . . . ?
C043 C039 C049 C046 -6.8(4) . . . . ?
C052 C037 C050 C053 9.1(5) . . . . ?
C047 C037 C050 C053 -165.2(3) . . . . ?
C052 C037 C050 C038 -177.0(3) . . . . ?
C047 C037 C050 C038 8.7(5) . . . . ?
C043 C038 C050 C053 -22.3(5) . . . . ?
C041 C038 C050 C053 154.9(3) . . . . ?
C043 C038 C050 C037 164.0(3) . . . . ?
C041 C038 C050 C037 -18.8(5) . . . . ?
C036 C047 C051 C060 0.9(6) . . . . ?
C037 C047 C051 C060 -175.1(4) . . . . ?
C050 C037 C052 C068 -4.3(6) . . . . ?
C047 C037 C052 C068 169.8(4) . . . . ?
C037 C050 C053 C062 -7.4(5) . . . . ?
C038 C050 C053 C062 178.8(4) . . . . ?
C042 C044 C055 C065 0.9(6) . . . . ?
C036 C048 C056 C060 0.1(6) . . . . ?
C049 C046 C058 C067 -4.8(5) . . . . ?
C059 C046 C058 C067 176.8(4) . . . . ?
C049 C046 C058 C069 175.2(4) . . . . ?
C059 C046 C058 C069 -3.2(6) . . . . ?
C058 C046 C059 C061 5.8(5) . . . . ?
C049 C046 C059 C061 -172.8(3) . . . . ?
C058 C046 C059 C043 -178.5(3) . . . . ?
C049 C046 C059 C043 3.0(4) . . . . ?
C038 C043 C059 C061 -10.2(7) . . . . ?
C039 C043 C059 C061 167.4(4) . . . . ?
C038 C043 C059 C046 175.3(4) . . . . ?
C039 C043 C059 C046 -7.1(4) . . . . ?
C047 C051 C060 C056 0.9(6) . . . . ?
C048 C056 C060 C051 -1.4(6) . . . . ?
C046 C059 C061 C054 -4.1(5) . . . . ?
C043 C059 C061 C054 -178.2(4) . . . . ?
C069 C054 C061 C059 0.4(6) . . . . ?
C050 C053 C062 C068 0.6(6) . . . . ?
C065 C063 C064 C042 0.8(6) . . . . ?
C044 C042 C064 C063 -0.6(5) . . . . ?
C045 C042 C064 C063 -174.6(3) . . . . ?
C044 C055 C065 C063 -0.7(6) . . . . ?
C064 C063 C065 C055 -0.2(6) . . . . ?
C046 C049 C066 C057 -1.8(5) . . . . ?
C039 C049 C066 C057 -179.8(4) . . . . ?
C067 C057 C066 C049 -1.4(6) . . . . ?
C066 C057 C067 C058 1.5(7) . . . . ?
C046 C058 C067 C057 1.5(6) . . . . ?
C069 C058 C067 C057 -178.5(4) . . . . ?
C037 C052 C068 C062 -2.5(7) . . . . ?
C053 C062 C068 C052 4.4(7) . . . . ?
C061 C054 C069 C058 2.3(7) . . . . ?
C046 C058 C069 C054 -0.9(6) . . . . ?
C067 C058 C069 C054 179.1(4) . . . . ?

_refine_diff_density_max         0.180
_refine_diff_density_min         -0.216
_refine_diff_density_rms         0.049



####################################################################### 
# 
# 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_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2376199'
loop_
_audit_author_name
_audit_author_address
Kanagasabai
;CCDC
India
;
_audit_update_record             
;
2024-08-07 deposited with the CCDC.	2024-10-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H14 O2 S'
_chemical_formula_sum            'C24 H14 O2 S'
_chemical_formula_weight         352.30

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'
O O 0.0106 0.0060 '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                   10.7358(17)
_cell_length_b                   7.2630(11)
_cell_length_c                   22.198(4)
_cell_angle_alpha                90
_cell_angle_beta                 95.021(5)
_cell_angle_gamma                90
_cell_volume                     1724.3(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1234
_cell_measurement_theta_min      2.42
_cell_measurement_theta_max      20.02

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.357
_exptl_crystal_F_000             704
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.465
_exptl_crystal_size_mid          0.125
_exptl_crystal_size_min          0.085
_exptl_absorpt_coefficient_mu    0.203
_shelx_estimated_absorpt_T_min   0.912
_shelx_estimated_absorpt_T_max   0.983
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.912
_exptl_absorpt_correction_T_max  0.983
_exptl_absorpt_process_details   'SADABS (Bruker, 2004)'
_exptl_absorpt_special_details   ?
_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 axs kappa apex2 CCD Diffractometer'
_diffrn_measurement_method       'ω and φ scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            31698
_diffrn_reflns_av_unetI/netI     0.0493
_diffrn_reflns_av_R_equivalents  0.0862
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.952
_diffrn_reflns_theta_max         25.403
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             3169
_reflns_number_gt                2537
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     0.996
_reflns_Friedel_fraction_full    0.998

_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 2018/2 (Sheldrick, 2018)'
_computing_molecular_graphics    
'ORTEP3 (Farrugia, 1997) and Mercury (Bruno et al., 2002)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1899P)²+8.7873P] 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         3169
_refine_ls_number_parameters     244
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1570
_refine_ls_R_factor_gt           0.1406
_refine_ls_wR_factor_ref         0.3769
_refine_ls_wR_factor_gt          0.3620
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_restrained_S_all      1.106
_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
S1 S 0.89787(15) 0.6652(3) 0.34470(8) 0.0497(6) Uani 1 1 d . . . . .
O1 O 0.9021(5) 0.7780(8) 0.2922(2) 0.0646(16) Uani 1 1 d . . . . .
O2 O 1.0161(5) 0.6241(9) 0.3772(3) 0.0751(18) Uani 1 1 d . . . . .
C12 C 0.6153(6) 0.3147(10) 0.3390(3) 0.0408(15) Uani 1 1 d . . . . .
C1 C 0.7926(5) 0.7467(10) 0.3955(3) 0.0383(14) Uani 1 1 d . . . . .
C4 C 0.6319(6) 0.7901(11) 0.4835(3) 0.0475(17) Uani 1 1 d . . . . .
H4 H 0.581103 0.801670 0.515111 0.057 Uiso 1 1 calc R U . . .
C7 C 0.7007(6) 0.4603(9) 0.3550(3) 0.0394(14) Uani 1 1 d . . . . .
C17 C 0.4154(6) 0.4729(10) 0.3610(3) 0.0423(15) Uani 1 1 d . . . . .
H17 H 0.457717 0.584730 0.363918 0.051 Uiso 1 1 calc R U . . .
C3 C 0.7196(6) 0.9333(10) 0.4741(3) 0.0463(16) Uani 1 1 d . . . . .
C6 C 0.6982(5) 0.6150(9) 0.3990(3) 0.0367(14) Uani 1 1 d . . . . .
C13 C 0.4824(6) 0.3115(10) 0.3500(3) 0.0438(15) Uani 1 1 d . . . . .
C5 C 0.6199(6) 0.6364(10) 0.4475(3) 0.0453(16) Uani 1 1 d . . . . .
H5 H 0.561319 0.546548 0.454692 0.054 Uiso 1 1 calc R U . . .
C14 C 0.4125(7) 0.1489(10) 0.3398(3) 0.0498(17) Uani 1 1 d . . . . .
C2 C 0.8068(6) 0.9022(10) 0.4303(3) 0.0454(16) Uani 1 1 d . . . . .
C11 C 0.6613(7) 0.1633(10) 0.3067(3) 0.0494(17) Uani 1 1 d . . . . .
C9 C 0.8501(7) 0.3276(12) 0.2893(3) 0.0548(19) Uani 1 1 d . . . . .
H9 H 0.923906 0.338434 0.270558 0.066 Uiso 1 1 calc R U . . .
C22 C 0.8175(9) 1.2289(13) 0.4998(3) 0.065(2) Uani 1 1 d . . . . .
H22 H 0.820784 1.336836 0.522467 0.077 Uiso 1 1 calc R U . . .
C10 C 0.7780(8) 0.1759(11) 0.2814(3) 0.059(2) Uani 1 1 d . . . . .
H10 H 0.805118 0.077947 0.258982 0.070 Uiso 1 1 calc R U . . .
C8 C 0.8115(6) 0.4665(10) 0.3260(3) 0.0467(16) Uani 1 1 d . . . . .
C15 C 0.4712(8) -0.0094(11) 0.3153(3) 0.061(2) Uani 1 1 d . . . . .
H15 H 0.427474 -0.119974 0.311412 0.074 Uiso 1 1 calc R U . . .
C18 C 0.2890(7) 0.4700(12) 0.3674(3) 0.0555(19) Uani 1 1 d . . . . .
H18 H 0.246901 0.578329 0.375004 0.067 Uiso 1 1 calc R U . . .
C21 C 0.7267(7) 1.0971(12) 0.5078(3) 0.0567(19) Uani 1 1 d . . . . .
H21 H 0.669289 1.117804 0.536070 0.068 Uiso 1 1 calc R U . . .
C16 C 0.5865(9) -0.0006(11) 0.2980(3) 0.064(2) Uani 1 1 d . . . . .
H16 H 0.619741 -0.102853 0.279942 0.076 Uiso 1 1 calc R U . . .
C19 C 0.2250(7) 0.3044(12) 0.3623(4) 0.061(2) Uani 1 1 d . . . . .
H19 H 0.140355 0.301995 0.368249 0.073 Uiso 1 1 calc R U . . .
C20 C 0.2835(8) 0.1450(13) 0.3489(4) 0.065(2) Uani 1 1 d . . . . .
H20 H 0.239259 0.034788 0.345815 0.078 Uiso 1 1 calc R U . . .
C24 C 0.9014(7) 1.0404(11) 0.4239(3) 0.0542(18) Uani 1 1 d . . . . .
H24 H 0.961118 1.021911 0.396597 0.065 Uiso 1 1 calc R U . . .
C23 C 0.9039(8) 1.1972(12) 0.4573(4) 0.064(2) Uani 1 1 d . . . . .
H23 H 0.964587 1.285572 0.451824 0.076 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 O1 1.428(6) . ?
S1 O2 1.436(6) . ?
S1 C8 1.746(8) . ?
S1 C1 1.768(6) . ?
C12 C7 1.424(10) . ?
C12 C11 1.425(9) . ?
C12 C13 1.468(9) . ?
C1 C2 1.369(10) . ?
C1 C6 1.401(9) . ?
C4 C5 1.371(10) . ?
C4 C3 1.431(10) . ?
C4 H4 0.9300 . ?
C7 C8 1.402(9) . ?
C7 C6 1.490(9) . ?
C17 C18 1.378(9) . ?
C17 C13 1.407(10) . ?
C17 H17 0.9300 . ?
C3 C21 1.404(10) . ?
C3 C2 1.424(9) . ?
C6 C5 1.432(8) . ?
C13 C14 1.407(10) . ?
C5 H5 0.9300 . ?
C14 C20 1.418(11) . ?
C14 C15 1.440(11) . ?
C2 C24 1.444(10) . ?
C11 C10 1.420(11) . ?
C11 C16 1.439(12) . ?
C9 C10 1.349(12) . ?
C9 C8 1.383(10) . ?
C9 H9 0.9300 . ?
C22 C21 1.388(12) . ?
C22 C23 1.400(13) . ?
C22 H22 0.9300 . ?
C10 H10 0.9300 . ?
C15 C16 1.329(13) . ?
C15 H15 0.9300 . ?
C18 C19 1.384(12) . ?
C18 H18 0.9300 . ?
C21 H21 0.9300 . ?
C16 H16 0.9300 . ?
C19 C20 1.363(12) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C24 C23 1.358(12) . ?
C24 H24 0.9300 . ?
C23 H23 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
O1 S1 O2 116.1(4) . . ?
O1 S1 C8 109.6(3) . . ?
O2 S1 C8 112.0(4) . . ?
O1 S1 C1 113.4(3) . . ?
O2 S1 C1 109.6(3) . . ?
C8 S1 C1 94.2(3) . . ?
C7 C12 C11 117.0(6) . . ?
C7 C12 C13 125.7(6) . . ?
C11 C12 C13 117.1(6) . . ?
C2 C1 C6 125.3(6) . . ?
C2 C1 S1 126.2(5) . . ?
C6 C1 S1 108.2(5) . . ?
C5 C4 C3 122.4(6) . . ?
C5 C4 H4 118.8 . . ?
C3 C4 H4 118.8 . . ?
C8 C7 C12 117.6(6) . . ?
C8 C7 C6 109.9(6) . . ?
C12 C7 C6 132.5(5) . . ?
C18 C17 C13 121.9(7) . . ?
C18 C17 H17 119.1 . . ?
C13 C17 H17 119.1 . . ?
C21 C3 C2 119.3(7) . . ?
C21 C3 C4 123.0(6) . . ?
C2 C3 C4 117.7(6) . . ?
C1 C6 C5 116.2(6) . . ?
C1 C6 C7 115.2(5) . . ?
C5 C6 C7 128.3(6) . . ?
C14 C13 C17 117.0(6) . . ?
C14 C13 C12 119.9(6) . . ?
C17 C13 C12 122.3(6) . . ?
C4 C5 C6 119.7(6) . . ?
C4 C5 H5 120.2 . . ?
C6 C5 H5 120.2 . . ?
C13 C14 C20 120.5(7) . . ?
C13 C14 C15 119.1(7) . . ?
C20 C14 C15 120.2(7) . . ?
C1 C2 C3 117.9(6) . . ?
C1 C2 C24 124.2(6) . . ?
C3 C2 C24 117.8(7) . . ?
C10 C11 C12 120.4(7) . . ?
C10 C11 C16 120.1(7) . . ?
C12 C11 C16 119.5(7) . . ?
C10 C9 C8 118.3(7) . . ?
C10 C9 H9 120.9 . . ?
C8 C9 H9 120.9 . . ?
C21 C22 C23 119.1(8) . . ?
C21 C22 H22 120.4 . . ?
C23 C22 H22 120.4 . . ?
C9 C10 C11 121.2(6) . . ?
C9 C10 H10 119.4 . . ?
C11 C10 H10 119.4 . . ?
C9 C8 C7 123.8(7) . . ?
C9 C8 S1 124.2(6) . . ?
C7 C8 S1 111.8(5) . . ?
C16 C15 C14 121.3(8) . . ?
C16 C15 H15 119.4 . . ?
C14 C15 H15 119.4 . . ?
C17 C18 C19 119.4(8) . . ?
C17 C18 H18 120.3 . . ?
C19 C18 H18 120.3 . . ?
C22 C21 C3 121.5(7) . . ?
C22 C21 H21 119.2 . . ?
C3 C21 H21 119.2 . . ?
C15 C16 C11 121.6(7) . . ?
C15 C16 H16 119.2 . . ?
C11 C16 H16 119.2 . . ?
C20 C19 C18 121.4(7) . . ?
C20 C19 H19 119.3 . . ?
C18 C19 H19 119.3 . . ?
C19 C20 C14 119.3(8) . . ?
C19 C20 H20 120.4 . . ?
C14 C20 H20 120.4 . . ?
C23 C24 C2 120.7(7) . . ?
C23 C24 H24 119.7 . . ?
C2 C24 H24 119.7 . . ?
C24 C23 C22 121.6(8) . . ?
C24 C23 H23 119.2 . . ?
C22 C23 H23 119.2 . . ?

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
O1 S1 C1 C2 -69.7(7) . . . . ?
O2 S1 C1 C2 61.8(7) . . . . ?
C8 S1 C1 C2 176.9(6) . . . . ?
O1 S1 C1 C6 116.4(5) . . . . ?
O2 S1 C1 C6 -112.2(5) . . . . ?
C8 S1 C1 C6 3.0(5) . . . . ?
C11 C12 C7 C8 15.0(9) . . . . ?
C13 C12 C7 C8 -161.5(6) . . . . ?
C11 C12 C7 C6 -164.1(6) . . . . ?
C13 C12 C7 C6 19.4(11) . . . . ?
C5 C4 C3 C21 175.4(7) . . . . ?
C5 C4 C3 C2 -7.6(10) . . . . ?
C2 C1 C6 C5 -7.4(9) . . . . ?
S1 C1 C6 C5 166.6(5) . . . . ?
C2 C1 C6 C7 178.4(6) . . . . ?
S1 C1 C6 C7 -7.6(6) . . . . ?
C8 C7 C6 C1 9.6(8) . . . . ?
C12 C7 C6 C1 -171.2(6) . . . . ?
C8 C7 C6 C5 -163.7(6) . . . . ?
C12 C7 C6 C5 15.5(11) . . . . ?
C18 C17 C13 C14 6.3(9) . . . . ?
C18 C17 C13 C12 175.7(6) . . . . ?
C7 C12 C13 C14 -171.0(6) . . . . ?
C11 C12 C13 C14 12.5(9) . . . . ?
C7 C12 C13 C17 19.8(10) . . . . ?
C11 C12 C13 C17 -156.7(6) . . . . ?
C3 C4 C5 C6 0.7(11) . . . . ?
C1 C6 C5 C4 6.6(9) . . . . ?
C7 C6 C5 C4 179.9(6) . . . . ?
C17 C13 C14 C20 -8.9(10) . . . . ?
C12 C13 C14 C20 -178.6(6) . . . . ?
C17 C13 C14 C15 166.2(6) . . . . ?
C12 C13 C14 C15 -3.5(10) . . . . ?
C6 C1 C2 C3 0.5(10) . . . . ?
S1 C1 C2 C3 -172.4(5) . . . . ?
C6 C1 C2 C24 -176.9(6) . . . . ?
S1 C1 C2 C24 10.2(10) . . . . ?
C21 C3 C2 C1 -176.0(6) . . . . ?
C4 C3 C2 C1 6.9(9) . . . . ?
C21 C3 C2 C24 1.6(9) . . . . ?
C4 C3 C2 C24 -175.5(6) . . . . ?
C7 C12 C11 C10 -12.4(9) . . . . ?
C13 C12 C11 C10 164.5(6) . . . . ?
C7 C12 C11 C16 169.8(6) . . . . ?
C13 C12 C11 C16 -13.4(9) . . . . ?
C8 C9 C10 C11 4.1(11) . . . . ?
C12 C11 C10 C9 2.7(11) . . . . ?
C16 C11 C10 C9 -179.5(7) . . . . ?
C10 C9 C8 C7 -0.9(11) . . . . ?
C10 C9 C8 S1 176.0(6) . . . . ?
C12 C7 C8 C9 -9.0(10) . . . . ?
C6 C7 C8 C9 170.3(6) . . . . ?
C12 C7 C8 S1 173.8(5) . . . . ?
C6 C7 C8 S1 -6.9(7) . . . . ?
O1 S1 C8 C9 68.7(7) . . . . ?
O2 S1 C8 C9 -61.6(7) . . . . ?
C1 S1 C8 C9 -174.7(6) . . . . ?
O1 S1 C8 C7 -114.1(5) . . . . ?
O2 S1 C8 C7 115.6(5) . . . . ?
C1 S1 C8 C7 2.5(5) . . . . ?
C13 C14 C15 C16 -5.1(11) . . . . ?
C20 C14 C15 C16 170.1(7) . . . . ?
C13 C17 C18 C19 -0.7(10) . . . . ?
C23 C22 C21 C3 -0.1(12) . . . . ?
C2 C3 C21 C22 -0.6(11) . . . . ?
C4 C3 C21 C22 176.4(7) . . . . ?
C14 C15 C16 C11 4.2(12) . . . . ?
C10 C11 C16 C15 -172.5(7) . . . . ?
C12 C11 C16 C15 5.4(11) . . . . ?
C17 C18 C19 C20 -2.5(12) . . . . ?
C18 C19 C20 C14 -0.2(12) . . . . ?
C13 C14 C20 C19 6.0(11) . . . . ?
C15 C14 C20 C19 -169.0(7) . . . . ?
C1 C2 C24 C23 175.4(7) . . . . ?
C3 C2 C24 C23 -2.0(10) . . . . ?
C2 C24 C23 C22 1.4(12) . . . . ?
C21 C22 C23 C24 -0.3(13) . . . . ?

_refine_diff_density_max         2.865
_refine_diff_density_min         -0.827
_refine_diff_density_rms         0.168



####################################################################### 
# 
# 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_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2375302'
loop_
_audit_author_name
_audit_author_address
Kanagasabai
;CCDC
India
;
_audit_update_record             
;
2024-08-02 deposited with the CCDC.	2024-10-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C76 H56 O4'
_chemical_formula_sum            'C76 H56 O4'
_chemical_formula_weight         1033.20

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'

_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                   12.1839(9)
_cell_length_b                   13.8850(10)
_cell_length_c                   16.4844(12)
_cell_angle_alpha                91.638(2)
_cell_angle_beta                 102.362(2)
_cell_angle_gamma                91.987(2)
_cell_volume                     2720.6(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    304(2)
_cell_measurement_reflns_used    1234
_cell_measurement_theta_min      2.42
_cell_measurement_theta_max      20.02

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.261
_exptl_crystal_F_000             1088
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.284
_exptl_crystal_size_mid          0.221
_exptl_crystal_size_min          0.058
_exptl_absorpt_coefficient_mu    0.076
_shelx_estimated_absorpt_T_min   0.979
_shelx_estimated_absorpt_T_max   0.996
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.979
_exptl_absorpt_correction_T_max  0.996
_exptl_absorpt_process_details   'SADABS (Bruker, 2004)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      304(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_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            106815
_diffrn_reflns_av_unetI/netI     0.0709
_diffrn_reflns_av_R_equivalents  0.1510
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.532
_diffrn_reflns_theta_max         25.248
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.990
_reflns_number_total             9759
_reflns_number_gt                5581
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     0.996
_reflns_Friedel_fraction_full    0.998

_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 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    
'ORTEP3 (Farrugia, 1997) and Mercury (Bruno et al., 2002)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0959P)²+0.1102P] 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         9759
_refine_ls_number_parameters     721
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1243
_refine_ls_R_factor_gt           0.0581
_refine_ls_wR_factor_ref         0.1905
_refine_ls_wR_factor_gt          0.1444
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_restrained_S_all      1.072
_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
C001 C 0.1656(2) 0.89812(18) 0.01361(17) 0.0370(7) Uani 1 1 d . . . . .
O2 O -0.12118(18) 0.61248(15) 0.02194(14) 0.0594(6) Uani 1 1 d . . . . .
C002 C 0.3253(2) 0.44074(19) -0.40530(17) 0.0406(7) Uani 1 1 d . . . . .
O3 O 0.09044(19) 0.52893(15) -0.57972(15) 0.0648(6) Uani 1 1 d . . . . .
C003 C 0.3139(2) 0.63670(19) -0.36363(17) 0.0392(7) Uani 1 1 d . . . . .
O1 O 0.1347(2) 0.92277(15) -0.51575(15) 0.0727(7) Uani 1 1 d . . . . .
C004 C 0.1319(2) 0.96192(19) -0.13037(17) 0.0395(7) Uani 1 1 d . . . . .
C005 C 0.3730(2) 0.39784(19) -0.25428(17) 0.0398(7) Uani 1 1 d . . . . .
C006 C 0.2560(2) 0.97551(19) 0.03604(17) 0.0399(7) Uani 1 1 d . . . . .
O4 O 0.2623(2) 0.56248(17) 0.26300(16) 0.0768(7) Uani 1 1 d . . . . .
C007 C 0.1990(2) 0.8372(2) 0.16075(18) 0.0410(7) Uani 1 1 d . . . . .
C008 C 0.2786(2) 0.50419(19) -0.46382(18) 0.0428(7) Uani 1 1 d . . . . .
H008 H 0.256938 0.482152 -0.518947 0.051 Uiso 1 1 calc R U . . .
C009 C 0.2622(2) 0.60064(19) -0.44437(17) 0.0399(7) Uani 1 1 d . . . . .
C010 C 0.4590(3) 0.5822(2) -0.15010(19) 0.0491(8) Uani 1 1 d . . . . .
H010 H 0.516874 0.549678 -0.166091 0.059 Uiso 1 1 calc R U . . .
C011 C 0.3453(2) 0.56985(19) -0.29952(17) 0.0396(7) Uani 1 1 d . . . . .
C012 C 0.0581(2) 0.6712(2) 0.09992(19) 0.0445(7) Uani 1 1 d . . . . .
C013 C 0.1909(2) 0.6644(2) -0.50152(17) 0.0412(7) Uani 1 1 d . . . . .
C014 C 0.1436(2) 0.83054(19) 0.07213(17) 0.0372(7) Uani 1 1 d . . . . .
C015 C -0.0338(2) 0.7998(2) -0.18512(18) 0.0438(7) Uani 1 1 d . . . . .
C016 C 0.3442(2) 0.3405(2) -0.43260(17) 0.0419(7) Uani 1 1 d . . . . .
C017 C 0.0653(2) 0.75256(19) 0.04455(18) 0.0391(7) Uani 1 1 d . . . . .
C018 C 0.2939(2) 0.80362(19) -0.41672(18) 0.0420(7) Uani 1 1 d . . . . .
C019 C 0.2091(2) 0.7522(2) 0.20702(19) 0.0448(7) Uani 1 1 d . . . . .
C020 C 0.2020(2) 0.7658(2) -0.48455(18) 0.0428(7) Uani 1 1 d . . . . .
C021 C 0.2970(3) 0.3791(2) -0.20478(19) 0.0477(8) Uani 1 1 d . . . . .
H021 H 0.233329 0.415419 -0.209875 0.057 Uiso 1 1 calc R U . . .
C022 C 0.1077(2) 0.88962(19) -0.06990(17) 0.0371(7) Uani 1 1 d . . . . .
C023 C 0.0271(2) 0.81400(19) -0.09632(18) 0.0403(7) Uani 1 1 d . . . . .
C024 C 0.0567(3) 1.0333(2) -0.15444(19) 0.0514(8) Uani 1 1 d . . . . .
H024 H -0.009209 1.034222 -0.134647 0.062 Uiso 1 1 calc R U . . .
C025 C 0.3633(2) 0.60192(19) -0.20983(17) 0.0396(7) Uani 1 1 d . . . . .
C026 C 0.1460(3) 0.6637(2) 0.17015(19) 0.0474(8) Uani 1 1 d . . . . .
C027 C 0.1247(3) 0.8255(2) -0.5342(2) 0.0533(8) Uani 1 1 d . . . . .
C028 C -0.0263(3) 0.5957(2) 0.0816(2) 0.0487(8) Uani 1 1 d . . . . .
C029 C 0.3677(3) 0.9508(2) 0.06144(19) 0.0512(8) Uani 1 1 d . . . . .
H029 H 0.384730 0.886025 0.065065 0.061 Uiso 1 1 calc R U . . .
C030 C 0.0082(2) 0.7480(2) -0.03940(18) 0.0429(7) Uani 1 1 d . . . . .
H030 H -0.044907 0.697888 -0.057355 0.051 Uiso 1 1 calc R U . . .
C031 C 0.4680(3) 0.3429(2) -0.24437(19) 0.0492(8) Uani 1 1 d . . . . .
H031 H 0.520680 0.354708 -0.276643 0.059 Uiso 1 1 calc R U . . .
C032 C 0.4200(3) 0.3266(2) -0.4839(2) 0.0539(8) Uani 1 1 d . . . . .
H032 H 0.457807 0.379429 -0.500449 0.065 Uiso 1 1 calc R U . . .
C033 C 0.2369(2) 0.9258(2) 0.20303(18) 0.0467(7) Uani 1 1 d . . . . .
H033 H 0.225676 0.982512 0.174186 0.056 Uiso 1 1 calc R U . . .
C034 C 0.3427(2) 0.74094(19) -0.35430(17) 0.0407(7) Uani 1 1 d . . . . .
C035 C 0.4287(3) 0.9309(2) -0.3530(2) 0.0549(8) Uani 1 1 d . . . . .
H035 H 0.457130 0.993985 -0.353046 0.066 Uiso 1 1 calc R U . . .
C036 C 0.3492(2) 0.47140(19) -0.31982(17) 0.0398(7) Uani 1 1 d . . . . .
C037 C 0.2478(3) 1.0292(3) -0.2168(2) 0.0607(9) Uani 1 1 d . . . . .
H037 H 0.312003 1.027239 -0.238720 0.073 Uiso 1 1 calc R U . . .
C038 C 0.4764(3) 0.8706(2) -0.2916(2) 0.0539(8) Uani 1 1 d . . . . .
H038 H 0.537012 0.892442 -0.249889 0.065 Uiso 1 1 calc R U . . .
C039 C 0.3846(3) 0.6581(2) -0.0431(2) 0.0590(9) Uani 1 1 d . . . . .
H039 H 0.391750 0.677054 0.012386 0.071 Uiso 1 1 calc R U . . .
C040 C 0.0238(3) 0.7945(2) -0.24959(19) 0.0524(8) Uani 1 1 d . . . . .
H040 H 0.101804 0.802393 -0.237616 0.063 Uiso 1 1 calc R U . . .
C041 C 0.0782(3) 1.1028(2) -0.2072(2) 0.0641(10) Uani 1 1 d . . . . .
H041 H 0.027760 1.151363 -0.221920 0.077 Uiso 1 1 calc R U . . .
C042 C -0.0330(4) 0.7778(2) -0.3307(2) 0.0648(10) Uani 1 1 d . . . . .
H042 H 0.006682 0.773637 -0.372834 0.078 Uiso 1 1 calc R U . . .
C043 C 0.3065(3) 0.8470(3) 0.3286(2) 0.0633(9) Uani 1 1 d . . . . .
H043 H 0.346214 0.849440 0.383541 0.076 Uiso 1 1 calc R U . . .
C044 C 0.3143(3) 0.3067(2) -0.14760(19) 0.0552(8) Uani 1 1 d . . . . .
H044 H 0.262290 0.294544 -0.114935 0.066 Uiso 1 1 calc R U . . .
C045 C 0.4392(3) 0.2340(3) -0.5105(2) 0.0634(10) Uani 1 1 d . . . . .
H045 H 0.490247 0.225233 -0.544461 0.076 Uiso 1 1 calc R U . . .
C046 C 0.2785(3) 0.6496(2) -0.18325(19) 0.0471(8) Uani 1 1 d . . . . .
H046 H 0.213305 0.662814 -0.221515 0.057 Uiso 1 1 calc R U . . .
C047 C 0.2273(3) 0.9602(2) -0.1628(2) 0.0502(8) Uani 1 1 d . . . . .
H047 H 0.278232 0.911992 -0.148119 0.060 Uiso 1 1 calc R U . . .
C048 C 0.2895(3) 0.6780(2) -0.1006(2) 0.0547(8) Uani 1 1 d . . . . .
H048 H 0.232240 0.710630 -0.083972 0.066 Uiso 1 1 calc R U . . .
C049 C 0.2647(3) 0.7597(3) 0.2905(2) 0.0569(9) Uani 1 1 d . . . . .
H049 H 0.273749 0.704244 0.321146 0.068 Uiso 1 1 calc R U . . .
C050 C 0.4334(3) 0.7778(2) -0.29288(19) 0.0491(8) Uani 1 1 d . . . . .
H050 H 0.465839 0.737632 -0.251010 0.059 Uiso 1 1 calc R U . . .
C051 C 0.2331(3) 1.0725(2) 0.03061(19) 0.0539(8) Uani 1 1 d . . . . .
H051 H 0.159151 1.090831 0.014263 0.065 Uiso 1 1 calc R U . . .
C052 C 0.1636(3) 0.5720(2) 0.2065(2) 0.0562(9) Uani 1 1 d . . . . .
C053 C 0.0301(3) 0.6872(3) -0.6133(2) 0.0638(9) Uani 1 1 d . . . . .
H053 H -0.026509 0.661780 -0.656481 0.077 Uiso 1 1 calc R U . . .
C054 C 0.3396(3) 0.8981(2) -0.4139(2) 0.0504(8) Uani 1 1 d . . . . .
H054 H 0.308250 0.939837 -0.454848 0.060 Uiso 1 1 calc R U . . .
C055 C 0.2887(3) 0.2602(2) -0.41071(19) 0.0525(8) Uani 1 1 d . . . . .
H055 H 0.236753 0.268198 -0.377375 0.063 Uiso 1 1 calc R U . . .
C056 C 0.2894(3) 0.9310(2) 0.2851(2) 0.0555(8) Uani 1 1 d . . . . .
H056 H 0.313601 0.990420 0.311517 0.067 Uiso 1 1 calc R U . . .
C057 C 0.4086(3) 0.2532(2) -0.1393(2) 0.0578(9) Uani 1 1 d . . . . .
H057 H 0.420358 0.204572 -0.101125 0.069 Uiso 1 1 calc R U . . .
C058 C 0.0404(3) 0.7861(3) -0.5967(2) 0.0654(10) Uani 1 1 d . . . . .
H058 H -0.010261 0.826197 -0.628330 0.079 Uiso 1 1 calc R U . . .
C059 C 0.3205(4) 1.1428(2) 0.0496(2) 0.0706(11) Uani 1 1 d . . . . .
H059 H 0.304963 1.207819 0.045120 0.085 Uiso 1 1 calc R U . . .
C060 C 0.1024(3) 0.6267(2) -0.56668(19) 0.0489(8) Uani 1 1 d . . . . .
C061 C 0.1736(3) 1.1007(3) -0.2383(2) 0.0645(10) Uani 1 1 d . . . . .
H061 H 0.188061 1.147943 -0.273934 0.077 Uiso 1 1 calc R U . . .
C062 C 0.3084(3) 0.1684(2) -0.4371(2) 0.0624(10) Uani 1 1 d . . . . .
H062 H 0.270792 0.115257 -0.421022 0.075 Uiso 1 1 calc R U . . .
C063 C -0.0152(3) 0.4887(3) -0.6224(2) 0.0707(10) Uani 1 1 d . . . . .
H06A H -0.011482 0.419900 -0.627058 0.106 Uiso 1 1 calc R U . . .
H06B H -0.071608 0.504736 -0.592122 0.106 Uiso 1 1 calc R U . . .
H06C H -0.034156 0.514273 -0.676887 0.106 Uiso 1 1 calc R U . . .
C064 C 0.4691(3) 0.6101(2) -0.0679(2) 0.0574(9) Uani 1 1 d . . . . .
H064 H 0.533444 0.596272 -0.029000 0.069 Uiso 1 1 calc R U . . .
C065 C -0.2069(3) 0.7741(3) -0.2877(3) 0.0691(10) Uani 1 1 d . . . . .
H065 H -0.285077 0.768527 -0.300452 0.083 Uiso 1 1 calc R U . . .
C066 C -0.1502(3) 0.7892(2) -0.2062(2) 0.0593(9) Uani 1 1 d . . . . .
H066 H -0.190851 0.792263 -0.164530 0.071 Uiso 1 1 calc R U . . .
C067 C 0.4852(3) 0.2713(2) -0.1873(2) 0.0589(9) Uani 1 1 d . . . . .
H067 H 0.549075 0.235217 -0.181427 0.071 Uiso 1 1 calc R U . . .
C068 C 0.3839(3) 0.1557(2) -0.4873(2) 0.0653(10) Uani 1 1 d . . . . .
H068 H 0.397227 0.094055 -0.505447 0.078 Uiso 1 1 calc R U . . .
C069 C -0.0121(3) 0.5116(2) 0.1233(2) 0.0609(9) Uani 1 1 d . . . . .
H069 H -0.068170 0.462858 0.111668 0.073 Uiso 1 1 calc R U . . .
C070 C 0.0768(4) 0.9860(3) -0.5777(3) 0.0878(13) Uani 1 1 d . . . . .
H07A H 0.090499 1.051771 -0.557308 0.132 Uiso 1 1 calc R U . . .
H07B H 0.103992 0.977899 -0.627874 0.132 Uiso 1 1 calc R U . . .
H07C H -0.002519 0.970394 -0.588950 0.132 Uiso 1 1 calc R U . . .
C071 C 0.0856(3) 0.4982(2) 0.1831(2) 0.0631(10) Uani 1 1 d . . . . .
H071 H 0.097574 0.438576 0.207080 0.076 Uiso 1 1 calc R U . . .
C072 C 0.4531(3) 1.0200(3) 0.0812(2) 0.0682(10) Uani 1 1 d . . . . .
H072 H 0.526953 1.002078 0.098931 0.082 Uiso 1 1 calc R U . . .
C073 C 0.4298(4) 1.1154(3) 0.0749(2) 0.0764(12) Uani 1 1 d . . . . .
H073 H 0.488044 1.162065 0.087744 0.092 Uiso 1 1 calc R U . . .
C074 C -0.2050(3) 0.5363(3) -0.0012(2) 0.0700(10) Uani 1 1 d . . . . .
H07D H -0.265871 0.557840 -0.042974 0.105 Uiso 1 1 calc R U . . .
H07E H -0.172688 0.481730 -0.022895 0.105 Uiso 1 1 calc R U . . .
H07F H -0.232859 0.518012 0.046642 0.105 Uiso 1 1 calc R U . . .
C075 C -0.1488(4) 0.7673(3) -0.3495(2) 0.0740(11) Uani 1 1 d . . . . .
H075 H -0.187110 0.755668 -0.404249 0.089 Uiso 1 1 calc R U . . .
C076 C 0.2904(4) 0.4701(3) 0.2929(3) 0.0905(13) Uani 1 1 d . . . . .
H07G H 0.361506 0.474794 0.331869 0.136 Uiso 1 1 calc R U . . .
H07H H 0.233436 0.445679 0.320008 0.136 Uiso 1 1 calc R U . . .
H07I H 0.295465 0.427245 0.247285 0.136 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
C001 C022 1.406(4) . ?
C001 C014 1.424(4) . ?
C001 C006 1.492(4) . ?
O2 C028 1.379(4) . ?
O2 C074 1.430(4) . ?
C002 C008 1.371(4) . ?
C002 C036 1.426(4) . ?
C002 C016 1.492(4) . ?
O3 C060 1.367(4) . ?
O3 C063 1.415(4) . ?
C003 C009 1.414(4) . ?
C003 C011 1.426(4) . ?
C003 C034 1.473(4) . ?
O1 C027 1.372(4) . ?
O1 C070 1.449(4) . ?
C004 C047 1.381(4) . ?
C004 C024 1.381(4) . ?
C004 C022 1.500(4) . ?
C005 C021 1.382(4) . ?
C005 C031 1.391(4) . ?
C005 C036 1.498(4) . ?
C006 C051 1.386(4) . ?
C006 C029 1.394(4) . ?
O4 C052 1.367(4) . ?
O4 C076 1.414(4) . ?
C007 C033 1.410(4) . ?
C007 C019 1.417(4) . ?
C007 C014 1.471(4) . ?
C008 C009 1.399(4) . ?
C008 H008 0.9300 . ?
C009 C013 1.475(4) . ?
C010 C064 1.377(4) . ?
C010 C025 1.397(4) . ?
C010 H010 0.9300 . ?
C011 C036 1.403(4) . ?
C011 C025 1.500(4) . ?
C012 C026 1.408(4) . ?
C012 C028 1.422(4) . ?
C012 C017 1.485(4) . ?
C013 C060 1.422(4) . ?
C013 C020 1.424(4) . ?
C014 C017 1.416(4) . ?
C015 C066 1.388(4) . ?
C015 C040 1.395(4) . ?
C015 C023 1.497(4) . ?
C016 C055 1.380(4) . ?
C016 C032 1.394(4) . ?
C017 C030 1.408(4) . ?
C018 C054 1.404(4) . ?
C018 C034 1.413(4) . ?
C018 C020 1.472(4) . ?
C019 C049 1.396(4) . ?
C019 C026 1.471(4) . ?
C020 C027 1.416(4) . ?
C021 C044 1.387(4) . ?
C021 H021 0.9300 . ?
C022 C023 1.405(4) . ?
C023 C030 1.379(4) . ?
C024 C041 1.374(4) . ?
C024 H024 0.9300 . ?
C025 C046 1.387(4) . ?
C026 C052 1.425(4) . ?
C027 C058 1.376(5) . ?
C028 C069 1.370(4) . ?
C029 C072 1.371(5) . ?
C029 H029 0.9300 . ?
C030 H030 0.9300 . ?
C031 C067 1.379(4) . ?
C031 H031 0.9300 . ?
C032 C045 1.391(4) . ?
C032 H032 0.9300 . ?
C033 C056 1.366(4) . ?
C033 H033 0.9300 . ?
C034 C050 1.400(4) . ?
C035 C054 1.366(4) . ?
C035 C038 1.376(4) . ?
C035 H035 0.9300 . ?
C037 C061 1.368(5) . ?
C037 C047 1.379(4) . ?
C037 H037 0.9300 . ?
C038 C050 1.372(4) . ?
C038 H038 0.9300 . ?
C039 C048 1.372(5) . ?
C039 C064 1.372(5) . ?
C039 H039 0.9300 . ?
C040 C042 1.376(4) . ?
C040 H040 0.9300 . ?
C041 C061 1.367(5) . ?
C041 H041 0.9300 . ?
C042 C075 1.380(5) . ?
C042 H042 0.9300 . ?
C043 C049 1.378(5) . ?
C043 C056 1.386(5) . ?
C043 H043 0.9300 . ?
C044 C057 1.375(4) . ?
C044 H044 0.9300 . ?
C045 C068 1.365(5) . ?
C045 H045 0.9300 . ?
C046 C048 1.384(4) . ?
C046 H046 0.9300 . ?
C047 H047 0.9300 . ?
C048 H048 0.9300 . ?
C049 H049 0.9300 . ?
C050 H050 0.9300 . ?
C051 C059 1.398(5) . ?
C051 H051 0.9300 . ?
C052 C071 1.362(5) . ?
C053 C060 1.367(4) . ?
C053 C058 1.389(5) . ?
C053 H053 0.9300 . ?
C054 H054 0.9300 . ?
C055 C062 1.382(4) . ?
C055 H055 0.9300 . ?
C056 H056 0.9300 . ?
C057 C067 1.367(5) . ?
C057 H057 0.9300 . ?
C058 H058 0.9300 . ?
C059 C073 1.378(5) . ?
C059 H059 0.9300 . ?
C061 H061 0.9300 . ?
C062 C068 1.374(5) . ?
C062 H062 0.9300 . ?
C063 H06A 0.9600 . ?
C063 H06B 0.9600 . ?
C063 H06C 0.9600 . ?
C064 H064 0.9300 . ?
C065 C075 1.363(5) . ?
C065 C066 1.378(5) . ?
C065 H065 0.9300 . ?
C066 H066 0.9300 . ?
C067 H067 0.9300 . ?
C068 H068 0.9300 . ?
C069 C071 1.395(5) . ?
C069 H069 0.9300 . ?
C070 H07A 0.9600 . ?
C070 H07B 0.9600 . ?
C070 H07C 0.9600 . ?
C071 H071 0.9300 . ?
C072 C073 1.366(5) . ?
C072 H072 0.9300 . ?
C073 H073 0.9300 . ?
C074 H07D 0.9600 . ?
C074 H07E 0.9600 . ?
C074 H07F 0.9600 . ?
C075 H075 0.9300 . ?
C076 H07G 0.9600 . ?
C076 H07H 0.9600 . ?
C076 H07I 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
C022 C001 C014 120.6(3) . . ?
C022 C001 C006 117.2(2) . . ?
C014 C001 C006 122.1(2) . . ?
C028 O2 C074 118.4(3) . . ?
C008 C002 C036 118.8(2) . . ?
C008 C002 C016 119.0(3) . . ?
C036 C002 C016 122.1(2) . . ?
C060 O3 C063 118.5(2) . . ?
C009 C003 C011 118.6(2) . . ?
C009 C003 C034 116.7(2) . . ?
C011 C003 C034 124.4(3) . . ?
C027 O1 C070 117.7(3) . . ?
C047 C004 C024 118.5(3) . . ?
C047 C004 C022 122.3(2) . . ?
C024 C004 C022 119.2(2) . . ?
C021 C005 C031 118.1(3) . . ?
C021 C005 C036 120.3(2) . . ?
C031 C005 C036 121.5(3) . . ?
C051 C006 C029 118.2(3) . . ?
C051 C006 C001 122.0(3) . . ?
C029 C006 C001 119.7(2) . . ?
C052 O4 C076 119.0(3) . . ?
C033 C007 C019 118.3(3) . . ?
C033 C007 C014 122.5(2) . . ?
C019 C007 C014 119.1(3) . . ?
C002 C008 C009 123.0(3) . . ?
C002 C008 H008 118.5 . . ?
C009 C008 H008 118.5 . . ?
C008 C009 C003 117.2(2) . . ?
C008 C009 C013 123.9(3) . . ?
C003 C009 C013 118.9(2) . . ?
C064 C010 C025 121.1(3) . . ?
C064 C010 H010 119.5 . . ?
C025 C010 H010 119.5 . . ?
C036 C011 C003 120.1(3) . . ?
C036 C011 C025 119.0(2) . . ?
C003 C011 C025 120.6(2) . . ?
C026 C012 C028 118.3(3) . . ?
C026 C012 C017 117.8(3) . . ?
C028 C012 C017 123.6(3) . . ?
C060 C013 C020 119.1(2) . . ?
C060 C013 C009 121.6(3) . . ?
C020 C013 C009 118.8(3) . . ?
C017 C014 C001 119.1(3) . . ?
C017 C014 C007 117.7(2) . . ?
C001 C014 C007 123.1(3) . . ?
C066 C015 C040 117.4(3) . . ?
C066 C015 C023 121.0(3) . . ?
C040 C015 C023 121.6(3) . . ?
C055 C016 C032 118.0(3) . . ?
C055 C016 C002 123.1(3) . . ?
C032 C016 C002 118.8(3) . . ?
C030 C017 C014 118.1(3) . . ?
C030 C017 C012 121.4(3) . . ?
C014 C017 C012 119.7(3) . . ?
C054 C018 C034 118.2(3) . . ?
C054 C018 C020 122.7(3) . . ?
C034 C018 C020 118.9(3) . . ?
C049 C019 C007 118.2(3) . . ?
C049 C019 C026 122.0(3) . . ?
C007 C019 C026 119.1(3) . . ?
C027 C020 C013 118.4(3) . . ?
C027 C020 C018 123.2(3) . . ?
C013 C020 C018 118.4(2) . . ?
C005 C021 C044 120.9(3) . . ?
C005 C021 H021 119.5 . . ?
C044 C021 H021 119.5 . . ?
C001 C022 C023 120.0(3) . . ?
C001 C022 C004 119.7(2) . . ?
C023 C022 C004 120.3(2) . . ?
C030 C023 C022 118.8(3) . . ?
C030 C023 C015 119.1(3) . . ?
C022 C023 C015 122.1(3) . . ?
C041 C024 C004 120.8(3) . . ?
C041 C024 H024 119.6 . . ?
C004 C024 H024 119.6 . . ?
C046 C025 C010 117.6(3) . . ?
C046 C025 C011 118.8(3) . . ?
C010 C025 C011 123.5(2) . . ?
C012 C026 C052 118.5(3) . . ?
C012 C026 C019 118.4(3) . . ?
C052 C026 C019 122.8(3) . . ?
C058 C027 O1 121.6(3) . . ?
C058 C027 C020 120.7(3) . . ?
O1 C027 C020 117.7(3) . . ?
C069 C028 O2 122.9(3) . . ?
C069 C028 C012 120.1(3) . . ?
O2 C028 C012 116.9(3) . . ?
C072 C029 C006 121.2(3) . . ?
C072 C029 H029 119.4 . . ?
C006 C029 H029 119.4 . . ?
C023 C030 C017 123.3(3) . . ?
C023 C030 H030 118.4 . . ?
C017 C030 H030 118.4 . . ?
C067 C031 C005 120.8(3) . . ?
C067 C031 H031 119.6 . . ?
C005 C031 H031 119.6 . . ?
C016 C032 C045 120.1(3) . . ?
C016 C032 H032 120.0 . . ?
C045 C032 H032 120.0 . . ?
C056 C033 C007 122.0(3) . . ?
C056 C033 H033 119.0 . . ?
C007 C033 H033 119.0 . . ?
C050 C034 C018 117.5(3) . . ?
C050 C034 C003 121.1(2) . . ?
C018 C034 C003 120.2(3) . . ?
C054 C035 C038 119.9(3) . . ?
C054 C035 H035 120.0 . . ?
C038 C035 H035 120.0 . . ?
C011 C036 C002 118.7(2) . . ?
C011 C036 C005 121.8(2) . . ?
C002 C036 C005 119.5(2) . . ?
C061 C037 C047 120.0(3) . . ?
C061 C037 H037 120.0 . . ?
C047 C037 H037 120.0 . . ?
C050 C038 C035 119.1(3) . . ?
C050 C038 H038 120.5 . . ?
C035 C038 H038 120.5 . . ?
C048 C039 C064 119.7(3) . . ?
C048 C039 H039 120.1 . . ?
C064 C039 H039 120.1 . . ?
C042 C040 C015 121.0(3) . . ?
C042 C040 H040 119.5 . . ?
C015 C040 H040 119.5 . . ?
C061 C041 C024 120.1(3) . . ?
C061 C041 H041 120.0 . . ?
C024 C041 H041 120.0 . . ?
C075 C042 C040 120.2(4) . . ?
C075 C042 H042 119.9 . . ?
C040 C042 H042 119.9 . . ?
C049 C043 C056 120.0(3) . . ?
C049 C043 H043 120.0 . . ?
C056 C043 H043 120.0 . . ?
C057 C044 C021 119.9(3) . . ?
C057 C044 H044 120.1 . . ?
C021 C044 H044 120.1 . . ?
C068 C045 C032 120.7(3) . . ?
C068 C045 H045 119.6 . . ?
C032 C045 H045 119.6 . . ?
C048 C046 C025 121.0(3) . . ?
C048 C046 H046 119.5 . . ?
C025 C046 H046 119.5 . . ?
C004 C047 C037 120.6(3) . . ?
C004 C047 H047 119.7 . . ?
C037 C047 H047 119.7 . . ?
C039 C048 C046 120.3(3) . . ?
C039 C048 H048 119.9 . . ?
C046 C048 H048 119.9 . . ?
C043 C049 C019 121.8(3) . . ?
C043 C049 H049 119.1 . . ?
C019 C049 H049 119.1 . . ?
C038 C050 C034 123.0(3) . . ?
C038 C050 H050 118.5 . . ?
C034 C050 H050 118.5 . . ?
C006 C051 C059 120.4(3) . . ?
C006 C051 H051 119.8 . . ?
C059 C051 H051 119.8 . . ?
C071 C052 O4 123.0(3) . . ?
C071 C052 C026 120.2(3) . . ?
O4 C052 C026 116.8(3) . . ?
C060 C053 C058 120.6(3) . . ?
C060 C053 H053 119.7 . . ?
C058 C053 H053 119.7 . . ?
C035 C054 C018 122.3(3) . . ?
C035 C054 H054 118.9 . . ?
C018 C054 H054 118.9 . . ?
C016 C055 C062 121.5(3) . . ?
C016 C055 H055 119.2 . . ?
C062 C055 H055 119.2 . . ?
C033 C056 C043 119.4(3) . . ?
C033 C056 H056 120.3 . . ?
C043 C056 H056 120.3 . . ?
C067 C057 C044 120.0(3) . . ?
C067 C057 H057 120.0 . . ?
C044 C057 H057 120.0 . . ?
C027 C058 C053 120.8(3) . . ?
C027 C058 H058 119.6 . . ?
C053 C058 H058 119.6 . . ?
C073 C059 C051 119.6(3) . . ?
C073 C059 H059 120.2 . . ?
C051 C059 H059 120.2 . . ?
C053 C060 O3 121.3(3) . . ?
C053 C060 C013 120.5(3) . . ?
O3 C060 C013 118.2(2) . . ?
C041 C061 C037 120.0(3) . . ?
C041 C061 H061 120.0 . . ?
C037 C061 H061 120.0 . . ?
C068 C062 C055 119.8(3) . . ?
C068 C062 H062 120.1 . . ?
C055 C062 H062 120.1 . . ?
O3 C063 H06A 109.5 . . ?
O3 C063 H06B 109.5 . . ?
H06A C063 H06B 109.5 . . ?
O3 C063 H06C 109.5 . . ?
H06A C063 H06C 109.5 . . ?
H06B C063 H06C 109.5 . . ?
C039 C064 C010 120.3(3) . . ?
C039 C064 H064 119.8 . . ?
C010 C064 H064 119.8 . . ?
C075 C065 C066 120.2(4) . . ?
C075 C065 H065 119.9 . . ?
C066 C065 H065 119.9 . . ?
C065 C066 C015 121.4(3) . . ?
C065 C066 H066 119.3 . . ?
C015 C066 H066 119.3 . . ?
C057 C067 C031 120.3(3) . . ?
C057 C067 H067 119.8 . . ?
C031 C067 H067 119.8 . . ?
C045 C068 C062 119.8(3) . . ?
C045 C068 H068 120.1 . . ?
C062 C068 H068 120.1 . . ?
C028 C069 C071 120.7(3) . . ?
C028 C069 H069 119.7 . . ?
C071 C069 H069 119.7 . . ?
O1 C070 H07A 109.5 . . ?
O1 C070 H07B 109.5 . . ?
H07A C070 H07B 109.5 . . ?
O1 C070 H07C 109.5 . . ?
H07A C070 H07C 109.5 . . ?
H07B C070 H07C 109.5 . . ?
C052 C071 C069 120.3(3) . . ?
C052 C071 H071 119.8 . . ?
C069 C071 H071 119.8 . . ?
C029 C072 C073 120.1(4) . . ?
C029 C072 H072 119.9 . . ?
C073 C072 H072 119.9 . . ?
C072 C073 C059 120.4(4) . . ?
C072 C073 H073 119.8 . . ?
C059 C073 H073 119.8 . . ?
O2 C074 H07D 109.5 . . ?
O2 C074 H07E 109.5 . . ?
H07D C074 H07E 109.5 . . ?
O2 C074 H07F 109.5 . . ?
H07D C074 H07F 109.5 . . ?
H07E C074 H07F 109.5 . . ?
C065 C075 C042 119.8(4) . . ?
C065 C075 H075 120.1 . . ?
C042 C075 H075 120.1 . . ?
O4 C076 H07G 109.5 . . ?
O4 C076 H07H 109.5 . . ?
H07G C076 H07H 109.5 . . ?
O4 C076 H07I 109.5 . . ?
H07G C076 H07I 109.5 . . ?
H07H C076 H07I 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C022 C001 C006 C051 64.9(3) . . . . ?
C014 C001 C006 C051 -119.7(3) . . . . ?
C022 C001 C006 C029 -113.5(3) . . . . ?
C014 C001 C006 C029 61.9(4) . . . . ?
C036 C002 C008 C009 5.7(4) . . . . ?
C016 C002 C008 C009 -177.2(3) . . . . ?
C002 C008 C009 C003 11.2(4) . . . . ?
C002 C008 C009 C013 -166.1(3) . . . . ?
C011 C003 C009 C008 -21.0(4) . . . . ?
C034 C003 C009 C008 152.4(3) . . . . ?
C011 C003 C009 C013 156.4(3) . . . . ?
C034 C003 C009 C013 -30.2(4) . . . . ?
C009 C003 C011 C036 14.6(4) . . . . ?
C034 C003 C011 C036 -158.3(3) . . . . ?
C009 C003 C011 C025 -159.2(3) . . . . ?
C034 C003 C011 C025 27.9(4) . . . . ?
C008 C009 C013 C060 23.6(4) . . . . ?
C003 C009 C013 C060 -153.7(3) . . . . ?
C008 C009 C013 C020 -164.3(3) . . . . ?
C003 C009 C013 C020 18.4(4) . . . . ?
C022 C001 C014 C017 2.2(4) . . . . ?
C006 C001 C014 C017 -173.0(2) . . . . ?
C022 C001 C014 C007 -178.2(2) . . . . ?
C006 C001 C014 C007 6.6(4) . . . . ?
C033 C007 C014 C017 -151.4(3) . . . . ?
C019 C007 C014 C017 24.8(4) . . . . ?
C033 C007 C014 C001 29.0(4) . . . . ?
C019 C007 C014 C001 -154.9(3) . . . . ?
C008 C002 C016 C055 -114.8(3) . . . . ?
C036 C002 C016 C055 62.2(4) . . . . ?
C008 C002 C016 C032 64.0(4) . . . . ?
C036 C002 C016 C032 -119.0(3) . . . . ?
C001 C014 C017 C030 -3.1(4) . . . . ?
C007 C014 C017 C030 177.3(2) . . . . ?
C001 C014 C017 C012 167.7(2) . . . . ?
C007 C014 C017 C012 -12.0(3) . . . . ?
C026 C012 C017 C030 156.3(3) . . . . ?
C028 C012 C017 C030 -17.2(4) . . . . ?
C026 C012 C017 C014 -14.1(4) . . . . ?
C028 C012 C017 C014 172.4(3) . . . . ?
C033 C007 C019 C049 -5.4(4) . . . . ?
C014 C007 C019 C049 178.3(3) . . . . ?
C033 C007 C019 C026 164.9(3) . . . . ?
C014 C007 C019 C026 -11.4(4) . . . . ?
C060 C013 C020 C027 -0.6(4) . . . . ?
C009 C013 C020 C027 -172.9(3) . . . . ?
C060 C013 C020 C018 179.8(3) . . . . ?
C009 C013 C020 C018 7.5(4) . . . . ?
C054 C018 C020 C027 -24.4(4) . . . . ?
C034 C018 C020 C027 159.4(3) . . . . ?
C054 C018 C020 C013 155.2(3) . . . . ?
C034 C018 C020 C013 -21.0(4) . . . . ?
C031 C005 C021 C044 -0.8(4) . . . . ?
C036 C005 C021 C044 175.7(3) . . . . ?
C014 C001 C022 C023 0.1(4) . . . . ?
C006 C001 C022 C023 175.5(2) . . . . ?
C014 C001 C022 C004 179.7(2) . . . . ?
C006 C001 C022 C004 -4.9(3) . . . . ?
C047 C004 C022 C001 76.5(3) . . . . ?
C024 C004 C022 C001 -103.1(3) . . . . ?
C047 C004 C022 C023 -103.9(3) . . . . ?
C024 C004 C022 C023 76.5(3) . . . . ?
C001 C022 C023 C030 -1.4(4) . . . . ?
C004 C022 C023 C030 179.1(2) . . . . ?
C001 C022 C023 C015 -177.8(2) . . . . ?
C004 C022 C023 C015 2.6(4) . . . . ?
C066 C015 C023 C030 54.6(4) . . . . ?
C040 C015 C023 C030 -124.0(3) . . . . ?
C066 C015 C023 C022 -129.0(3) . . . . ?
C040 C015 C023 C022 52.4(4) . . . . ?
C047 C004 C024 C041 -2.1(5) . . . . ?
C022 C004 C024 C041 177.5(3) . . . . ?
C064 C010 C025 C046 -0.6(4) . . . . ?
C064 C010 C025 C011 -177.4(3) . . . . ?
C036 C011 C025 C046 -120.3(3) . . . . ?
C003 C011 C025 C046 53.6(4) . . . . ?
C036 C011 C025 C010 56.4(4) . . . . ?
C003 C011 C025 C010 -129.7(3) . . . . ?
C028 C012 C026 C052 16.2(4) . . . . ?
C017 C012 C026 C052 -157.6(3) . . . . ?
C028 C012 C026 C019 -158.5(3) . . . . ?
C017 C012 C026 C019 27.6(4) . . . . ?
C049 C019 C026 C012 154.9(3) . . . . ?
C007 C019 C026 C012 -15.1(4) . . . . ?
C049 C019 C026 C052 -19.6(4) . . . . ?
C007 C019 C026 C052 170.4(3) . . . . ?
C070 O1 C027 C058 -17.8(5) . . . . ?
C070 O1 C027 C020 164.3(3) . . . . ?
C013 C020 C027 C058 0.5(5) . . . . ?
C018 C020 C027 C058 -180.0(3) . . . . ?
C013 C020 C027 O1 178.4(3) . . . . ?
C018 C020 C027 O1 -2.0(4) . . . . ?
C074 O2 C028 C069 -4.3(4) . . . . ?
C074 O2 C028 C012 176.7(3) . . . . ?
C026 C012 C028 C069 -10.3(4) . . . . ?
C017 C012 C028 C069 163.2(3) . . . . ?
C026 C012 C028 O2 168.8(3) . . . . ?
C017 C012 C028 O2 -17.7(4) . . . . ?
C051 C006 C029 C072 0.4(4) . . . . ?
C001 C006 C029 C072 178.9(3) . . . . ?
C022 C023 C030 C017 0.4(4) . . . . ?
C015 C023 C030 C017 176.9(2) . . . . ?
C014 C017 C030 C023 1.9(4) . . . . ?
C012 C017 C030 C023 -168.7(3) . . . . ?
C021 C005 C031 C067 0.6(5) . . . . ?
C036 C005 C031 C067 -175.9(3) . . . . ?
C055 C016 C032 C045 -1.0(5) . . . . ?
C002 C016 C032 C045 -179.9(3) . . . . ?
C019 C007 C033 C056 4.6(4) . . . . ?
C014 C007 C033 C056 -179.2(3) . . . . ?
C054 C018 C034 C050 0.7(4) . . . . ?
C020 C018 C034 C050 177.0(2) . . . . ?
C054 C018 C034 C003 -167.4(3) . . . . ?
C020 C018 C034 C003 8.9(4) . . . . ?
C009 C003 C034 C050 -151.0(3) . . . . ?
C011 C003 C034 C050 21.9(4) . . . . ?
C009 C003 C034 C018 16.6(4) . . . . ?
C011 C003 C034 C018 -170.4(3) . . . . ?
C003 C011 C036 C002 2.3(4) . . . . ?
C025 C011 C036 C002 176.2(3) . . . . ?
C003 C011 C036 C005 -175.2(3) . . . . ?
C025 C011 C036 C005 -1.2(4) . . . . ?
C008 C002 C036 C011 -12.5(4) . . . . ?
C016 C002 C036 C011 170.6(3) . . . . ?
C008 C002 C036 C005 165.0(3) . . . . ?
C016 C002 C036 C005 -11.9(4) . . . . ?
C021 C005 C036 C011 66.7(4) . . . . ?
C031 C005 C036 C011 -116.9(3) . . . . ?
C021 C005 C036 C002 -110.8(3) . . . . ?
C031 C005 C036 C002 65.6(4) . . . . ?
C054 C035 C038 C050 0.1(5) . . . . ?
C066 C015 C040 C042 -1.0(4) . . . . ?
C023 C015 C040 C042 177.6(3) . . . . ?
C004 C024 C041 C061 1.5(5) . . . . ?
C015 C040 C042 C075 0.9(5) . . . . ?
C005 C021 C044 C057 0.4(5) . . . . ?
C016 C032 C045 C068 0.4(5) . . . . ?
C010 C025 C046 C048 1.0(4) . . . . ?
C011 C025 C046 C048 177.9(3) . . . . ?
C024 C004 C047 C037 1.1(5) . . . . ?
C022 C004 C047 C037 -178.5(3) . . . . ?
C061 C037 C047 C004 0.5(5) . . . . ?
C064 C039 C048 C046 0.1(5) . . . . ?
C025 C046 C048 C039 -0.8(5) . . . . ?
C056 C043 C049 C019 2.9(5) . . . . ?
C007 C019 C049 C043 1.8(5) . . . . ?
C026 C019 C049 C043 -168.3(3) . . . . ?
C035 C038 C050 C034 0.3(5) . . . . ?
C018 C034 C050 C038 -0.7(4) . . . . ?
C003 C034 C050 C038 167.3(3) . . . . ?
C029 C006 C051 C059 0.5(4) . . . . ?
C001 C006 C051 C059 -177.9(3) . . . . ?
C076 O4 C052 C071 6.2(5) . . . . ?
C076 O4 C052 C026 -172.0(3) . . . . ?
C012 C026 C052 C071 -11.4(5) . . . . ?
C019 C026 C052 C071 163.1(3) . . . . ?
C012 C026 C052 O4 166.9(3) . . . . ?
C019 C026 C052 O4 -18.6(4) . . . . ?
C038 C035 C054 C018 -0.1(5) . . . . ?
C034 C018 C054 C035 -0.3(4) . . . . ?
C020 C018 C054 C035 -176.5(3) . . . . ?
C032 C016 C055 C062 1.2(5) . . . . ?
C002 C016 C055 C062 -180.0(3) . . . . ?
C007 C033 C056 C043 0.0(5) . . . . ?
C049 C043 C056 C033 -3.8(5) . . . . ?
C021 C044 C057 C067 0.1(5) . . . . ?
O1 C027 C058 C053 -178.6(3) . . . . ?
C020 C027 C058 C053 -0.7(5) . . . . ?
C060 C053 C058 C027 1.2(6) . . . . ?
C006 C051 C059 C073 -0.9(5) . . . . ?
C058 C053 C060 O3 177.1(3) . . . . ?
C058 C053 C060 C013 -1.3(5) . . . . ?
C063 O3 C060 C053 -19.8(5) . . . . ?
C063 O3 C060 C013 158.6(3) . . . . ?
C020 C013 C060 C053 1.0(5) . . . . ?
C009 C013 C060 C053 173.1(3) . . . . ?
C020 C013 C060 O3 -177.4(3) . . . . ?
C009 C013 C060 O3 -5.3(4) . . . . ?
C024 C041 C061 C037 0.1(6) . . . . ?
C047 C037 C061 C041 -1.1(5) . . . . ?
C016 C055 C062 C068 -0.9(5) . . . . ?
C048 C039 C064 C010 0.3(5) . . . . ?
C025 C010 C064 C039 0.0(5) . . . . ?
C075 C065 C066 C015 1.3(5) . . . . ?
C040 C015 C066 C065 -0.1(5) . . . . ?
C023 C015 C066 C065 -178.7(3) . . . . ?
C044 C057 C067 C031 -0.3(5) . . . . ?
C005 C031 C067 C057 0.0(5) . . . . ?
C032 C045 C068 C062 0.0(5) . . . . ?
C055 C062 C068 C045 0.2(5) . . . . ?
O2 C028 C069 C071 180.0(3) . . . . ?
C012 C028 C069 C071 -1.1(5) . . . . ?
O4 C052 C071 C069 -178.1(3) . . . . ?
C026 C052 C071 C069 0.1(5) . . . . ?
C028 C069 C071 C052 6.3(5) . . . . ?
C006 C029 C072 C073 -1.1(5) . . . . ?
C029 C072 C073 C059 0.7(5) . . . . ?
C051 C059 C073 C072 0.3(5) . . . . ?
C066 C065 C075 C042 -1.5(5) . . . . ?
C040 C042 C075 C065 0.4(5) . . . . ?

_refine_diff_density_max         0.186
_refine_diff_density_min         -0.227
_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_shelx_CCDC3
_database_code_depnum_ccdc_archive 'CCDC 2375531'
loop_
_audit_author_name
_audit_author_address
' Kanagasabai'
;CCDC
India
;
_audit_update_record             
;
2024-08-05 deposited with the CCDC.	2024-10-25 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         'C32 H20 O2 S2'
_chemical_formula_sum            'C32 H20 O2 S2'
_chemical_formula_weight         500.60

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      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'

_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'

_cell_length_a                   12.8414(7)
_cell_length_b                   18.5591(11)
_cell_length_c                   10.0685(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2399.6(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    304(2)
_cell_measurement_reflns_used    67476
_cell_measurement_theta_min      1.403
_cell_measurement_theta_max      24.996

_exptl_crystal_description       prism
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.386
_exptl_crystal_F_000             1040
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.322
_exptl_crystal_size_mid          0.192
_exptl_crystal_size_min          0.063
_exptl_absorpt_coefficient_mu    0.252
_shelx_estimated_absorpt_T_min   0.923
_shelx_estimated_absorpt_T_max   0.984
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6585
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   '(SADABS; Bruker, 2016)'
_diffrn_ambient_temperature      304(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro focus sealed tube'
_diffrn_measurement_device_type  'Bruker D8 Venture Diffractometer'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_reflns_number            67476
_diffrn_reflns_av_unetI/netI     0.0418
_diffrn_reflns_av_R_equivalents  0.1081
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         3.173
_diffrn_reflns_theta_max         25.050
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             4233
_reflns_number_gt                3072
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.881
_reflns_Friedel_fraction_max     0.995
_reflns_Friedel_fraction_full    0.999

_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, 2016)'
_computing_cell_refinement       'SAINT (Bruker, 2016)'
_computing_data_reduction        'SAINT (Bruker, 2016)'
_computing_structure_solution    'SHELXS-2018/3 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_molecular_graphics    
'ORTEP-3 for Windows (Farrugia, 2012) and PLATON (Spek, 2009)'
_computing_publication_material  
'WinGX (Farrugia, 2012), pubCIF (Westrip, 2010) and PLATON (Spek, 2009)'

_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)+(0.0664P)²+0.8965P] 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       0.0071(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
;
 Flack x determined using 1168 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.08(4)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         4233
_refine_ls_number_parameters     333
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0835
_refine_ls_R_factor_gt           0.0506
_refine_ls_wR_factor_ref         0.1384
_refine_ls_wR_factor_gt          0.1175
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_restrained_S_all      1.058
_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
C1A C 0.407(2) 0.6390(13) 0.030(3) 0.077(7) Uani 0.66(5) 1 d D . P A 1
H1A1 H 0.478604 0.646965 0.053948 0.116 Uiso 0.66(5) 1 calc R U P A 1
H1A2 H 0.370567 0.684099 0.030056 0.116 Uiso 0.66(5) 1 calc R U P A 1
H1A3 H 0.404120 0.618197 -0.057435 0.116 Uiso 0.66(5) 1 calc R U P A 1
C1B C 0.376(4) 0.618(3) -0.0085(19) 0.077(7) Uani 0.34(5) 1 d D . P A 2
H1B1 H 0.446120 0.635170 -0.016820 0.116 Uiso 0.34(5) 1 calc R U P A 2
H1B2 H 0.328257 0.656700 -0.025223 0.116 Uiso 0.34(5) 1 calc R U P A 2
H1B3 H 0.364253 0.580011 -0.071618 0.116 Uiso 0.34(5) 1 calc R U P A 2
C2 C 0.6375(5) 0.3095(4) 0.1566(9) 0.075(2) Uani 1 1 d . . . . .
H2A H 0.635193 0.307218 0.061435 0.113 Uiso 1 1 calc R U . . .
H2B H 0.663490 0.264782 0.191134 0.113 Uiso 1 1 calc R U . . .
H2C H 0.682719 0.348093 0.183467 0.113 Uiso 1 1 calc R U . . .
C3 C 0.4004(4) 0.5226(3) 0.1395(7) 0.0533(15) Uani 1 1 d . . . . .
C4 C 0.4803(5) 0.4988(3) 0.0599(7) 0.0619(17) Uani 1 1 d . . . . .
H4 H 0.504050 0.527922 -0.008848 0.074 Uiso 1 1 calc R U . . .
C5 C 0.5259(4) 0.4322(3) 0.0802(7) 0.0602(16) Uani 1 1 d . . . . .
H5 H 0.581498 0.417995 0.027077 0.072 Uiso 1 1 calc R U . . .
C6 C 0.4906(4) 0.3872(3) 0.1772(7) 0.0524(15) Uani 1 1 d . . . . .
C7 C 0.4049(4) 0.4090(3) 0.2571(6) 0.0463(13) Uani 1 1 d . . . . .
C8 C 0.3602(4) 0.4785(3) 0.2421(6) 0.0454(13) Uani 1 1 d . . . . .
C9 C 0.2818(4) 0.5038(3) 0.3386(6) 0.0429(12) Uani 1 1 d . . . . .
C10 C 0.2657(4) 0.4642(3) 0.4592(6) 0.0428(13) Uani 1 1 d . . . . .
C11 C 0.3015(4) 0.3905(3) 0.4605(6) 0.0466(14) Uani 1 1 d . . . . .
C12 C 0.3632(4) 0.3622(3) 0.3604(6) 0.0477(14) Uani 1 1 d . . . . .
C13 C 0.3773(4) 0.2851(3) 0.3740(7) 0.0546(15) Uani 1 1 d . . . . .
H13 H 0.416524 0.256892 0.316344 0.066 Uiso 1 1 calc R U . . .
C14 C 0.3258(5) 0.2594(4) 0.4814(8) 0.0733(19) Uani 1 1 d . . . . .
H14 H 0.325203 0.210953 0.504813 0.088 Uiso 1 1 calc R U . . .
C15 C 0.2096(4) 0.4978(3) 0.5624(6) 0.0452(13) Uani 1 1 d . . . . .
C16 C 0.1478(4) 0.5588(3) 0.5366(6) 0.0448(13) Uani 1 1 d . . . . .
C17 C 0.1520(4) 0.5929(3) 0.4121(6) 0.0462(13) Uani 1 1 d . . . . .
C18 C 0.2219(4) 0.5658(3) 0.3192(6) 0.0476(13) Uani 1 1 d . . . . .
H18 H 0.229147 0.590368 0.239230 0.057 Uiso 1 1 calc R U . . .
C19 C 0.0906(4) 0.6586(3) 0.3801(6) 0.0495(14) Uani 1 1 d . . . . .
C20 C -0.0056(5) 0.6630(3) 0.3094(8) 0.0627(17) Uani 1 1 d . U . . .
H20 H -0.042922 0.624321 0.275099 0.075 Uiso 1 1 calc R U . . .
C21 C -0.0349(6) 0.7376(4) 0.3005(9) 0.082(2) Uani 1 1 d . U . . .
H21 H -0.096686 0.752834 0.261349 0.099 Uiso 1 1 calc R U . . .
C22 C 0.0337(6) 0.7830(4) 0.3529(9) 0.084(2) Uani 1 1 d . . . . .
H22 H 0.024879 0.832706 0.353799 0.101 Uiso 1 1 calc R U . . .
C23 C 0.0892(4) 0.5775(3) 0.6578(7) 0.0515(14) Uani 1 1 d . . . . .
C24 C 0.0131(5) 0.6273(3) 0.6905(7) 0.0599(17) Uani 1 1 d . . . . .
H24 H -0.013254 0.658619 0.626732 0.072 Uiso 1 1 calc R U . . .
C25 C -0.0237(5) 0.6294(4) 0.8224(8) 0.069(2) Uani 1 1 d . . . . .
H25 H -0.075750 0.662230 0.844209 0.082 Uiso 1 1 calc R U . . .
C26 C 0.0145(6) 0.5849(4) 0.9199(8) 0.075(2) Uani 1 1 d . . . . .
H26 H -0.011245 0.588242 1.005989 0.090 Uiso 1 1 calc R U . . .
C27 C 0.0940(5) 0.5333(4) 0.8894(7) 0.0610(17) Uani 1 1 d . . . . .
C28 C 0.1258(4) 0.5302(3) 0.7567(6) 0.0527(15) Uani 1 1 d . . . . .
C29 C 0.2008(4) 0.4817(3) 0.7078(6) 0.0507(15) Uani 1 1 d . . . . .
C30 C 0.2539(5) 0.4403(4) 0.7982(7) 0.0664(19) Uani 1 1 d . . . . .
H30 H 0.307943 0.410503 0.770531 0.080 Uiso 1 1 calc R U . . .
C31 C 0.2256(6) 0.4433(4) 0.9331(7) 0.075(2) Uani 1 1 d . . . . .
H31 H 0.261356 0.414632 0.993586 0.090 Uiso 1 1 calc R U . . .
C32 C 0.1479(6) 0.4866(4) 0.9783(8) 0.075(2) Uani 1 1 d . . . . .
H32 H 0.129809 0.485822 1.067761 0.090 Uiso 1 1 calc R U . . .
O1 O 0.3598(3) 0.5908(3) 0.1237(5) 0.0738(14) Uani 1 1 d D . . . .
O2 O 0.5362(3) 0.3221(2) 0.2066(5) 0.0631(12) Uani 1 1 d . . . . .
S1 S 0.26240(13) 0.32429(9) 0.5696(3) 0.0680(5) Uani 1 1 d . . . . .
S2 S 0.13734(18) 0.74157(12) 0.4170(4) 0.1033(9) 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
C1A O1 1.438(10) . ?
C1A H1A1 0.9600 . ?
C1A H1A2 0.9600 . ?
C1A H1A3 0.9600 . ?
C1B O1 1.438(10) . ?
C1B H1B1 0.9600 . ?
C1B H1B2 0.9600 . ?
C1B H1B3 0.9600 . ?
C2 O2 1.415(7) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C3 C4 1.375(8) . ?
C3 O1 1.378(7) . ?
C3 C8 1.416(8) . ?
C4 C5 1.382(8) . ?
C4 H4 0.9300 . ?
C5 C6 1.364(8) . ?
C5 H5 0.9300 . ?
C6 O2 1.374(7) . ?
C6 C7 1.421(8) . ?
C7 C8 1.420(8) . ?
C7 C12 1.457(8) . ?
C8 C9 1.475(8) . ?
C9 C18 1.398(8) . ?
C9 C10 1.434(8) . ?
C10 C15 1.410(8) . ?
C10 C11 1.442(8) . ?
C11 C12 1.385(8) . ?
C11 S1 1.723(6) . ?
C12 C13 1.449(8) . ?
C13 C14 1.354(10) . ?
C13 H13 0.9300 . ?
C14 S1 1.703(7) . ?
C14 H14 0.9300 . ?
C15 C16 1.406(7) . ?
C15 C29 1.499(8) . ?
C16 C17 1.406(8) . ?
C16 C23 1.475(8) . ?
C17 C18 1.390(8) . ?
C17 C19 1.488(8) . ?
C18 H18 0.9300 . ?
C19 C20 1.428(8) . ?
C19 S2 1.694(6) . ?
C20 C21 1.437(9) . ?
C20 H20 0.9300 . ?
C21 C22 1.328(11) . ?
C21 H21 0.9300 . ?
C22 S2 1.666(8) . ?
C22 H22 0.9300 . ?
C23 C24 1.385(8) . ?
C23 C28 1.408(9) . ?
C24 C25 1.410(9) . ?
C24 H24 0.9300 . ?
C25 C26 1.374(10) . ?
C25 H25 0.9300 . ?
C26 C27 1.433(10) . ?
C26 H26 0.9300 . ?
C27 C28 1.398(9) . ?
C27 C32 1.425(10) . ?
C28 C29 1.408(8) . ?
C29 C30 1.372(9) . ?
C30 C31 1.408(10) . ?
C30 H30 0.9300 . ?
C31 C32 1.360(10) . ?
C31 H31 0.9300 . ?
C32 H32 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
O1 C1A H1A1 109.5 . . ?
O1 C1A H1A2 109.5 . . ?
H1A1 C1A H1A2 109.5 . . ?
O1 C1A H1A3 109.5 . . ?
H1A1 C1A H1A3 109.5 . . ?
H1A2 C1A H1A3 109.5 . . ?
O1 C1B H1B1 109.5 . . ?
O1 C1B H1B2 109.5 . . ?
H1B1 C1B H1B2 109.5 . . ?
O1 C1B H1B3 109.5 . . ?
H1B1 C1B H1B3 109.5 . . ?
H1B2 C1B H1B3 109.5 . . ?
O2 C2 H2A 109.5 . . ?
O2 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
O2 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C4 C3 O1 120.7(5) . . ?
C4 C3 C8 120.8(6) . . ?
O1 C3 C8 118.5(5) . . ?
C3 C4 C5 121.2(6) . . ?
C3 C4 H4 119.4 . . ?
C5 C4 H4 119.4 . . ?
C6 C5 C4 120.8(5) . . ?
C6 C5 H5 119.6 . . ?
C4 C5 H5 119.6 . . ?
C5 C6 O2 123.4(5) . . ?
C5 C6 C7 119.3(5) . . ?
O2 C6 C7 117.3(5) . . ?
C8 C7 C6 120.7(5) . . ?
C8 C7 C12 117.9(5) . . ?
C6 C7 C12 121.3(5) . . ?
C3 C8 C7 117.1(5) . . ?
C3 C8 C9 123.0(5) . . ?
C7 C8 C9 119.7(5) . . ?
C18 C9 C10 117.4(5) . . ?
C18 C9 C8 123.1(5) . . ?
C10 C9 C8 119.5(5) . . ?
C15 C10 C9 118.0(5) . . ?
C15 C10 C11 125.2(5) . . ?
C9 C10 C11 116.6(5) . . ?
C12 C11 C10 122.3(5) . . ?
C12 C11 S1 111.1(4) . . ?
C10 C11 S1 126.1(4) . . ?
C11 C12 C13 112.2(5) . . ?
C11 C12 C7 120.2(5) . . ?
C13 C12 C7 127.6(5) . . ?
C14 C13 C12 111.2(6) . . ?
C14 C13 H13 124.4 . . ?
C12 C13 H13 124.4 . . ?
C13 C14 S1 113.6(5) . . ?
C13 C14 H14 123.2 . . ?
S1 C14 H14 123.2 . . ?
C16 C15 C10 120.6(5) . . ?
C16 C15 C29 107.4(5) . . ?
C10 C15 C29 132.0(5) . . ?
C15 C16 C17 120.3(5) . . ?
C15 C16 C23 108.9(5) . . ?
C17 C16 C23 130.7(5) . . ?
C18 C17 C16 117.5(5) . . ?
C18 C17 C19 119.6(5) . . ?
C16 C17 C19 122.8(5) . . ?
C17 C18 C9 124.0(5) . . ?
C17 C18 H18 118.0 . . ?
C9 C18 H18 118.0 . . ?
C20 C19 C17 127.8(5) . . ?
C20 C19 S2 111.3(4) . . ?
C17 C19 S2 120.7(4) . . ?
C19 C20 C21 108.2(6) . . ?
C19 C20 H20 125.9 . . ?
C21 C20 H20 125.9 . . ?
C22 C21 C20 114.3(6) . . ?
C22 C21 H21 122.8 . . ?
C20 C21 H21 122.8 . . ?
C21 C22 S2 113.0(6) . . ?
C21 C22 H22 123.5 . . ?
S2 C22 H22 123.5 . . ?
C24 C23 C28 118.9(6) . . ?
C24 C23 C16 135.5(6) . . ?
C28 C23 C16 105.6(5) . . ?
C23 C24 C25 118.6(7) . . ?
C23 C24 H24 120.7 . . ?
C25 C24 H24 120.7 . . ?
C26 C25 C24 122.4(7) . . ?
C26 C25 H25 118.8 . . ?
C24 C25 H25 118.8 . . ?
C25 C26 C27 120.2(6) . . ?
C25 C26 H26 119.9 . . ?
C27 C26 H26 119.9 . . ?
C28 C27 C32 115.7(6) . . ?
C28 C27 C26 116.1(7) . . ?
C32 C27 C26 128.1(7) . . ?
C27 C28 C29 124.1(6) . . ?
C27 C28 C23 123.6(6) . . ?
C29 C28 C23 112.3(5) . . ?
C30 C29 C28 117.8(6) . . ?
C30 C29 C15 136.3(6) . . ?
C28 C29 C15 105.4(5) . . ?
C29 C30 C31 119.3(7) . . ?
C29 C30 H30 120.3 . . ?
C31 C30 H30 120.3 . . ?
C32 C31 C30 122.4(7) . . ?
C32 C31 H31 118.8 . . ?
C30 C31 H31 118.8 . . ?
C31 C32 C27 120.3(7) . . ?
C31 C32 H32 119.8 . . ?
C27 C32 H32 119.8 . . ?
C3 O1 C1A 119.2(9) . . ?
C3 O1 C1B 112.0(19) . . ?
C6 O2 C2 117.4(5) . . ?
C14 S1 C11 91.9(3) . . ?
C22 S2 C19 92.9(4) . . ?

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
O1 C3 C4 C5 175.9(6) . . . . ?
C8 C3 C4 C5 -2.1(10) . . . . ?
C3 C4 C5 C6 2.3(10) . . . . ?
C4 C5 C6 O2 -176.5(6) . . . . ?
C4 C5 C6 C7 0.7(9) . . . . ?
C5 C6 C7 C8 -3.7(8) . . . . ?
O2 C6 C7 C8 173.6(5) . . . . ?
C5 C6 C7 C12 178.9(6) . . . . ?
O2 C6 C7 C12 -3.7(8) . . . . ?
C4 C3 C8 C7 -0.9(8) . . . . ?
O1 C3 C8 C7 -179.0(5) . . . . ?
C4 C3 C8 C9 173.9(6) . . . . ?
O1 C3 C8 C9 -4.2(8) . . . . ?
C6 C7 C8 C3 3.8(8) . . . . ?
C12 C7 C8 C3 -178.8(5) . . . . ?
C6 C7 C8 C9 -171.2(5) . . . . ?
C12 C7 C8 C9 6.3(8) . . . . ?
C3 C8 C9 C18 16.3(8) . . . . ?
C7 C8 C9 C18 -169.1(5) . . . . ?
C3 C8 C9 C10 -163.1(5) . . . . ?
C7 C8 C9 C10 11.5(8) . . . . ?
C18 C9 C10 C15 -14.1(7) . . . . ?
C8 C9 C10 C15 165.3(5) . . . . ?
C18 C9 C10 C11 161.0(5) . . . . ?
C8 C9 C10 C11 -19.6(7) . . . . ?
C15 C10 C11 C12 -174.9(5) . . . . ?
C9 C10 C11 C12 10.3(7) . . . . ?
C15 C10 C11 S1 13.7(7) . . . . ?
C9 C10 C11 S1 -161.0(4) . . . . ?
C10 C11 C12 C13 -172.1(5) . . . . ?
S1 C11 C12 C13 0.5(6) . . . . ?
C10 C11 C12 C7 7.5(8) . . . . ?
S1 C11 C12 C7 -179.9(4) . . . . ?
C8 C7 C12 C11 -15.9(8) . . . . ?
C6 C7 C12 C11 161.6(5) . . . . ?
C8 C7 C12 C13 163.7(5) . . . . ?
C6 C7 C12 C13 -18.9(9) . . . . ?
C11 C12 C13 C14 0.4(7) . . . . ?
C7 C12 C13 C14 -179.2(6) . . . . ?
C12 C13 C14 S1 -1.0(7) . . . . ?
C9 C10 C15 C16 17.0(7) . . . . ?
C11 C10 C15 C16 -157.6(5) . . . . ?
C9 C10 C15 C29 -162.6(5) . . . . ?
C11 C10 C15 C29 22.7(9) . . . . ?
C10 C15 C16 C17 -8.7(8) . . . . ?
C29 C15 C16 C17 171.1(5) . . . . ?
C10 C15 C16 C23 173.6(5) . . . . ?
C29 C15 C16 C23 -6.7(6) . . . . ?
C15 C16 C17 C18 -2.5(8) . . . . ?
C23 C16 C17 C18 174.7(5) . . . . ?
C15 C16 C17 C19 -178.4(5) . . . . ?
C23 C16 C17 C19 -1.2(9) . . . . ?
C16 C17 C18 C9 5.1(8) . . . . ?
C19 C17 C18 C9 -178.9(5) . . . . ?
C10 C9 C18 C17 3.3(8) . . . . ?
C8 C9 C18 C17 -176.1(5) . . . . ?
C18 C17 C19 C20 85.1(7) . . . . ?
C16 C17 C19 C20 -99.1(7) . . . . ?
C18 C17 C19 S2 -89.7(6) . . . . ?
C16 C17 C19 S2 86.1(6) . . . . ?
C17 C19 C20 C21 -179.0(6) . . . . ?
S2 C19 C20 C21 -3.8(7) . . . . ?
C19 C20 C21 C22 2.6(10) . . . . ?
C20 C21 C22 S2 -0.2(10) . . . . ?
C15 C16 C23 C24 -174.8(6) . . . . ?
C17 C16 C23 C24 7.7(11) . . . . ?
C15 C16 C23 C28 5.3(6) . . . . ?
C17 C16 C23 C28 -172.2(5) . . . . ?
C28 C23 C24 C25 1.0(8) . . . . ?
C16 C23 C24 C25 -178.9(6) . . . . ?
C23 C24 C25 C26 1.2(9) . . . . ?
C24 C25 C26 C27 -0.6(10) . . . . ?
C25 C26 C27 C28 -2.0(9) . . . . ?
C25 C26 C27 C32 175.1(6) . . . . ?
C32 C27 C28 C29 4.3(9) . . . . ?
C26 C27 C28 C29 -178.3(5) . . . . ?
C32 C27 C28 C23 -173.2(6) . . . . ?
C26 C27 C28 C23 4.3(8) . . . . ?
C24 C23 C28 C27 -3.9(8) . . . . ?
C16 C23 C28 C27 176.1(5) . . . . ?
C24 C23 C28 C29 178.4(5) . . . . ?
C16 C23 C28 C29 -1.6(6) . . . . ?
C27 C28 C29 C30 -7.3(9) . . . . ?
C23 C28 C29 C30 170.4(5) . . . . ?
C27 C28 C29 C15 180.0(5) . . . . ?
C23 C28 C29 C15 -2.3(6) . . . . ?
C16 C15 C29 C30 -165.0(7) . . . . ?
C10 C15 C29 C30 14.6(11) . . . . ?
C16 C15 C29 C28 5.6(6) . . . . ?
C10 C15 C29 C28 -174.7(5) . . . . ?
C28 C29 C30 C31 5.3(9) . . . . ?
C15 C29 C30 C31 175.1(6) . . . . ?
C29 C30 C31 C32 -0.8(11) . . . . ?
C30 C31 C32 C27 -2.3(11) . . . . ?
C28 C27 C32 C31 0.6(9) . . . . ?
C26 C27 C32 C31 -176.5(6) . . . . ?
C4 C3 O1 C1A -5(2) . . . . ?
C8 C3 O1 C1A 173.3(19) . . . . ?
C4 C3 O1 C1B 25(2) . . . . ?
C8 C3 O1 C1B -157(2) . . . . ?
C5 C6 O2 C2 15.6(8) . . . . ?
C7 C6 O2 C2 -161.7(6) . . . . ?
C13 C14 S1 C11 1.1(6) . . . . ?
C12 C11 S1 C14 -0.9(5) . . . . ?
C10 C11 S1 C14 171.3(5) . . . . ?
C21 C22 S2 C19 -1.8(7) . . . . ?
C20 C19 S2 C22 3.3(5) . . . . ?
C17 C19 S2 C22 178.9(5) . . . . ?

_refine_diff_density_max         0.310
_refine_diff_density_min         -0.423
_refine_diff_density_rms         0.045



####################################################################### 
# 
# 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_CCDC4
_database_code_depnum_ccdc_archive 'CCDC 2375301'
loop_
_audit_author_name
_audit_author_address
Kanagasabai
;CCDC
India
;
_audit_update_record             
;
2024-08-02 deposited with the CCDC.	2024-10-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H24'
_chemical_formula_sum            'C36 H24'
_chemical_formula_weight         456.55

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'

_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                   11.434(8)
_cell_length_b                   22.093(18)
_cell_length_c                   9.934(9)
_cell_angle_alpha                90
_cell_angle_beta                 96.97(3)
_cell_angle_gamma                90
_cell_volume                     2491(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1234
_cell_measurement_theta_min      2.42
_cell_measurement_theta_max      20.02


_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.217
_exptl_crystal_F_000             960
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.445
_exptl_crystal_size_mid          0.205
_exptl_crystal_size_min          0.195
_exptl_absorpt_coefficient_mu    0.069
_shelx_estimated_absorpt_T_min   0.970
_shelx_estimated_absorpt_T_max   0.987
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.970
_exptl_absorpt_correction_T_max  0.987
_exptl_absorpt_process_details   'SADABS (Bruker, 2004)'
_exptl_absorpt_special_details   ?
_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 axs kappa apex2 CCD Diffractometer'
_diffrn_measurement_method       'ω and φ scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            84346
_diffrn_reflns_av_unetI/netI     0.0259
_diffrn_reflns_av_R_equivalents  0.0670
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         2.573
_diffrn_reflns_theta_max         25.026
_diffrn_reflns_theta_full        25.026
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             4370
_reflns_number_gt                3260
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     0.996
_reflns_Friedel_fraction_full    0.998

_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 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    
'ORTEP3 (Farrugia, 1997) and Mercury (Bruno et al., 2002)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)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     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4370
_refine_ls_number_parameters     325
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0690
_refine_ls_R_factor_gt           0.0475
_refine_ls_wR_factor_ref         0.2211
_refine_ls_wR_factor_gt          0.1736
_refine_ls_goodness_of_fit_ref   0.907
_refine_ls_restrained_S_all      0.907
_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 0.68844(15) 0.54241(8) 0.44475(18) 0.0474(5) Uani 1 1 d . . . . .
C13 C 0.61717(16) 0.55289(8) 0.30956(18) 0.0492(5) Uani 1 1 d . . . . .
C2 C 0.68840(15) 0.58321(8) 0.55783(18) 0.0473(5) Uani 1 1 d . . . . .
C3 C 0.76238(15) 0.56906(8) 0.67910(18) 0.0490(5) Uani 1 1 d . . . . .
C6 C 0.75453(16) 0.48909(8) 0.45794(19) 0.0500(5) Uani 1 1 d . . . . .
C5 C 0.81696(16) 0.47258(8) 0.5850(2) 0.0526(5) Uani 1 1 d . . . . .
C32 C 0.61465(16) 0.63863(8) 0.55574(19) 0.0499(5) Uani 1 1 d . . . . .
C25 C 0.78044(16) 0.61247(8) 0.79347(19) 0.0524(5) Uani 1 1 d . . . . .
C30 C 0.72376(17) 0.66905(8) 0.78112(19) 0.0529(5) Uani 1 1 d . . . . .
C31 C 0.63688(17) 0.68117(8) 0.66378(19) 0.0543(5) Uani 1 1 d . . . . .
C4 C 0.82066(16) 0.51340(9) 0.6905(2) 0.0556(5) Uani 1 1 d . . . . .
H4 H 0.863888 0.503415 0.772915 0.067 Uiso 1 1 calc R U . . .
C7 C 0.76207(17) 0.44845(8) 0.33686(19) 0.0532(5) Uani 1 1 d . . . . .
C19 C 0.87692(17) 0.41280(9) 0.6091(2) 0.0565(5) Uani 1 1 d . . . . .
C14 C 0.51311(17) 0.52091(9) 0.2751(2) 0.0572(5) Uani 1 1 d . . . . .
H14 H 0.489756 0.492056 0.334522 0.069 Uiso 1 1 calc R U . . .
C18 C 0.65252(18) 0.59402(9) 0.2181(2) 0.0575(5) Uani 1 1 d . . . . .
H18 H 0.722327 0.615438 0.239387 0.069 Uiso 1 1 calc R U . . .
C33 C 0.51864(18) 0.65098(9) 0.4550(2) 0.0600(5) Uani 1 1 d . . . . .
H33 H 0.499778 0.622887 0.386100 0.072 Uiso 1 1 calc R U . . .
C29 C 0.7495(2) 0.71080(9) 0.8890(2) 0.0662(6) Uani 1 1 d . . . . .
H29 H 0.714215 0.748777 0.881982 0.079 Uiso 1 1 calc R U . . .
C34 C 0.4525(2) 0.70291(9) 0.4556(2) 0.0661(6) Uani 1 1 d . . . . .
H34 H 0.389992 0.709346 0.387959 0.079 Uiso 1 1 calc R U . . .
C20 C 0.8349(2) 0.37252(9) 0.6983(2) 0.0660(6) Uani 1 1 d . . . . .
H20 H 0.772543 0.383679 0.745044 0.079 Uiso 1 1 calc R U . . .
C15 C 0.44369(19) 0.53160(10) 0.1527(2) 0.0670(6) Uani 1 1 d . . . . .
H15 H 0.373100 0.510810 0.131790 0.080 Uiso 1 1 calc R U . . .
C16 C 0.4794(2) 0.57308(11) 0.0621(2) 0.0703(6) Uani 1 1 d . . . . .
H16 H 0.433081 0.580361 -0.019872 0.084 Uiso 1 1 calc R U . . .
C26 C 0.8560(2) 0.59951(11) 0.9131(2) 0.0684(6) Uani 1 1 d . . . . .
H26 H 0.892059 0.561744 0.922075 0.082 Uiso 1 1 calc R U . . .
C17 C 0.5842(2) 0.60362(10) 0.0941(2) 0.0687(6) Uani 1 1 d . . . . .
H17 H 0.609528 0.630842 0.032306 0.082 Uiso 1 1 calc R U . . .
C8 C 0.7140(2) 0.39104(9) 0.3306(2) 0.0671(6) Uani 1 1 d . . . . .
H8 H 0.670072 0.378264 0.398220 0.081 Uiso 1 1 calc R U . . .
C28 C 0.8245(2) 0.69725(11) 1.0031(2) 0.0717(6) Uani 1 1 d . . . . .
H28 H 0.839472 0.725883 1.071680 0.086 Uiso 1 1 calc R U . . .
C12 C 0.82449(19) 0.46687(10) 0.2312(2) 0.0683(6) Uani 1 1 d . . . . .
H12 H 0.856182 0.505660 0.232129 0.082 Uiso 1 1 calc R U . . .
C36 C 0.5681(2) 0.73448(9) 0.6582(2) 0.0710(6) Uani 1 1 d . . . . .
H36 H 0.584182 0.763216 0.726342 0.085 Uiso 1 1 calc R U . . .
C35 C 0.4787(2) 0.74547(10) 0.5563(3) 0.0735(6) Uani 1 1 d . . . . .
H35 H 0.435983 0.781341 0.555047 0.088 Uiso 1 1 calc R U . . .
C24 C 0.9729(2) 0.39572(10) 0.5444(2) 0.0727(6) Uani 1 1 d . . . . .
H24 H 1.003857 0.422675 0.486133 0.087 Uiso 1 1 calc R U . . .
C21 C 0.8852(2) 0.31537(10) 0.7186(3) 0.0792(7) Uani 1 1 d . . . . .
H21 H 0.855566 0.288407 0.777829 0.095 Uiso 1 1 calc R U . . .
C27 C 0.8783(2) 0.64065(11) 1.0168(2) 0.0745(7) Uani 1 1 d . . . . .
H27 H 0.928386 0.630895 1.094660 0.089 Uiso 1 1 calc R U . . .
C22 C 0.9780(2) 0.29859(11) 0.6519(3) 0.0823(8) Uani 1 1 d . . . . .
H22 H 1.010594 0.260136 0.664449 0.099 Uiso 1 1 calc R U . . .
C23 C 1.0227(2) 0.33917(11) 0.5659(3) 0.0840(8) Uani 1 1 d . . . . .
H23 H 1.087019 0.328314 0.522082 0.101 Uiso 1 1 calc R U . . .
C9 C 0.7303(3) 0.35208(11) 0.2246(3) 0.0840(8) Uani 1 1 d . . . . .
H9 H 0.698089 0.313377 0.222279 0.101 Uiso 1 1 calc R U . . .
C11 C 0.8395(2) 0.42831(14) 0.1259(3) 0.0851(8) Uani 1 1 d . . . . .
H11 H 0.880818 0.441228 0.056059 0.102 Uiso 1 1 calc R U . . .
C10 C 0.7936(3) 0.37055(14) 0.1236(3) 0.0911(9) Uani 1 1 d . . . . .
H10 H 0.805582 0.344195 0.053603 0.109 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
C1 C6 1.397(3) . ?
C1 C2 1.440(3) . ?
C1 C13 1.502(3) . ?
C13 C18 1.380(3) . ?
C13 C14 1.390(3) . ?
C2 C3 1.420(3) . ?
C2 C32 1.485(3) . ?
C3 C4 1.397(3) . ?
C3 C25 1.482(3) . ?
C6 C5 1.420(3) . ?
C6 C7 1.512(3) . ?
C5 C4 1.380(3) . ?
C5 C19 1.494(3) . ?
C32 C31 1.426(3) . ?
C32 C33 1.419(3) . ?
C25 C30 1.406(3) . ?
C25 C26 1.411(3) . ?
C30 C29 1.418(3) . ?
C30 C31 1.462(3) . ?
C31 C36 1.414(3) . ?
C4 H4 0.9300 . ?
C7 C8 1.381(3) . ?
C7 C12 1.400(3) . ?
C19 C20 1.383(3) . ?
C19 C24 1.390(3) . ?
C14 C15 1.389(3) . ?
C14 H14 0.9300 . ?
C18 C17 1.393(3) . ?
C18 H18 0.9300 . ?
C33 C34 1.375(3) . ?
C33 H33 0.9300 . ?
C29 C28 1.369(3) . ?
C29 H29 0.9300 . ?
C34 C35 1.379(3) . ?
C34 H34 0.9300 . ?
C20 C21 1.392(3) . ?
C20 H20 0.9300 . ?
C15 C16 1.380(3) . ?
C15 H15 0.9300 . ?
C16 C17 1.378(4) . ?
C16 H16 0.9300 . ?
C26 C27 1.374(3) . ?
C26 H26 0.9300 . ?
C17 H17 0.9300 . ?
C8 C9 1.390(3) . ?
C8 H8 0.9300 . ?
C28 C27 1.393(3) . ?
C28 H28 0.9300 . ?
C12 C11 1.376(3) . ?
C12 H12 0.9300 . ?
C36 C35 1.371(4) . ?
C36 H36 0.9300 . ?
C35 H35 0.9300 . ?
C24 C23 1.379(3) . ?
C24 H24 0.9300 . ?
C21 C22 1.368(4) . ?
C21 H21 0.9300 . ?
C27 H27 0.9300 . ?
C22 C23 1.379(4) . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?
C9 C10 1.368(4) . ?
C9 H9 0.9300 . ?
C11 C10 1.379(4) . ?
C11 H11 0.9300 . ?
C10 H10 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 120.39(17) . . ?
C6 C1 C13 116.26(15) . . ?
C2 C1 C13 123.33(16) . . ?
C18 C13 C14 118.86(18) . . ?
C18 C13 C1 121.32(17) . . ?
C14 C13 C1 119.82(16) . . ?
C1 C2 C3 117.85(17) . . ?
C1 C2 C32 123.98(17) . . ?
C3 C2 C32 118.16(16) . . ?
C4 C3 C2 119.46(16) . . ?
C4 C3 C25 119.13(17) . . ?
C2 C3 C25 121.40(17) . . ?
C1 C6 C5 120.52(17) . . ?
C1 C6 C7 120.57(17) . . ?
C5 C6 C7 118.90(17) . . ?
C4 C5 C6 118.23(17) . . ?
C4 C5 C19 118.99(18) . . ?
C6 C5 C19 122.77(17) . . ?
C31 C32 C33 117.12(18) . . ?
C31 C32 C2 118.92(18) . . ?
C33 C32 C2 123.89(17) . . ?
C30 C25 C26 118.84(18) . . ?
C30 C25 C3 119.23(18) . . ?
C26 C25 C3 121.89(18) . . ?
C25 C30 C29 117.46(19) . . ?
C25 C30 C31 119.59(17) . . ?
C29 C30 C31 122.85(19) . . ?
C32 C31 C36 118.2(2) . . ?
C32 C31 C30 121.42(17) . . ?
C36 C31 C30 120.33(18) . . ?
C5 C4 C3 122.93(18) . . ?
C5 C4 H4 118.5 . . ?
C3 C4 H4 118.5 . . ?
C8 C7 C12 118.02(19) . . ?
C8 C7 C6 121.37(18) . . ?
C12 C7 C6 120.50(18) . . ?
C20 C19 C24 118.5(2) . . ?
C20 C19 C5 118.91(19) . . ?
C24 C19 C5 122.59(19) . . ?
C13 C14 C15 120.68(19) . . ?
C13 C14 H14 119.7 . . ?
C15 C14 H14 119.7 . . ?
C13 C18 C17 120.4(2) . . ?
C13 C18 H18 119.8 . . ?
C17 C18 H18 119.8 . . ?
C34 C33 C32 122.5(2) . . ?
C34 C33 H33 118.8 . . ?
C32 C33 H33 118.8 . . ?
C28 C29 C30 122.4(2) . . ?
C28 C29 H29 118.8 . . ?
C30 C29 H29 118.8 . . ?
C33 C34 C35 120.0(2) . . ?
C33 C34 H34 120.0 . . ?
C35 C34 H34 120.0 . . ?
C19 C20 C21 120.4(2) . . ?
C19 C20 H20 119.8 . . ?
C21 C20 H20 119.8 . . ?
C16 C15 C14 120.0(2) . . ?
C16 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
C17 C16 C15 119.5(2) . . ?
C17 C16 H16 120.2 . . ?
C15 C16 H16 120.2 . . ?
C27 C26 C25 122.4(2) . . ?
C27 C26 H26 118.8 . . ?
C25 C26 H26 118.8 . . ?
C16 C17 C18 120.5(2) . . ?
C16 C17 H17 119.7 . . ?
C18 C17 H17 119.7 . . ?
C7 C8 C9 120.9(2) . . ?
C7 C8 H8 119.5 . . ?
C9 C8 H8 119.5 . . ?
C29 C28 C27 120.1(2) . . ?
C29 C28 H28 119.9 . . ?
C27 C28 H28 119.9 . . ?
C11 C12 C7 120.8(2) . . ?
C11 C12 H12 119.6 . . ?
C7 C12 H12 119.6 . . ?
C35 C36 C31 122.6(2) . . ?
C35 C36 H36 118.7 . . ?
C31 C36 H36 118.7 . . ?
C36 C35 C34 119.5(2) . . ?
C36 C35 H35 120.3 . . ?
C34 C35 H35 120.3 . . ?
C19 C24 C23 120.6(2) . . ?
C19 C24 H24 119.7 . . ?
C23 C24 H24 119.7 . . ?
C22 C21 C20 120.5(2) . . ?
C22 C21 H21 119.8 . . ?
C20 C21 H21 119.8 . . ?
C26 C27 C28 118.8(2) . . ?
C26 C27 H27 120.6 . . ?
C28 C27 H27 120.6 . . ?
C21 C22 C23 119.4(2) . . ?
C21 C22 H22 120.3 . . ?
C23 C22 H22 120.3 . . ?
C22 C23 C24 120.5(2) . . ?
C22 C23 H23 119.7 . . ?
C24 C23 H23 119.7 . . ?
C10 C9 C8 120.1(2) . . ?
C10 C9 H9 119.9 . . ?
C8 C9 H9 119.9 . . ?
C10 C11 C12 120.2(3) . . ?
C10 C11 H11 119.9 . . ?
C12 C11 H11 119.9 . . ?
C9 C10 C11 119.9(2) . . ?
C9 C10 H10 120.1 . . ?
C11 C10 H10 120.1 . . ?

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 C13 C18 -104.3(2) . . . . ?
C2 C1 C13 C18 77.4(2) . . . . ?
C6 C1 C13 C14 76.0(2) . . . . ?
C2 C1 C13 C14 -102.4(2) . . . . ?
C6 C1 C2 C3 3.5(2) . . . . ?
C13 C1 C2 C3 -178.18(16) . . . . ?
C6 C1 C2 C32 -175.68(15) . . . . ?
C13 C1 C2 C32 2.6(3) . . . . ?
C1 C2 C3 C4 -7.7(2) . . . . ?
C32 C2 C3 C4 171.51(15) . . . . ?
C1 C2 C3 C25 171.45(15) . . . . ?
C32 C2 C3 C25 -9.3(2) . . . . ?
C2 C1 C6 C5 3.7(3) . . . . ?
C13 C1 C6 C5 -174.70(16) . . . . ?
C2 C1 C6 C7 -175.45(16) . . . . ?
C13 C1 C6 C7 6.1(2) . . . . ?
C1 C6 C5 C4 -6.7(3) . . . . ?
C7 C6 C5 C4 172.51(17) . . . . ?
C1 C6 C5 C19 172.43(17) . . . . ?
C7 C6 C5 C19 -8.4(3) . . . . ?
C1 C2 C32 C31 -168.90(16) . . . . ?
C3 C2 C32 C31 11.9(2) . . . . ?
C1 C2 C32 C33 14.1(3) . . . . ?
C3 C2 C32 C33 -165.10(17) . . . . ?
C4 C3 C25 C30 178.69(16) . . . . ?
C2 C3 C25 C30 -0.5(2) . . . . ?
C4 C3 C25 C26 0.8(3) . . . . ?
C2 C3 C25 C26 -178.40(18) . . . . ?
C26 C25 C30 C29 2.1(3) . . . . ?
C3 C25 C30 C29 -175.87(17) . . . . ?
C26 C25 C30 C31 -174.33(17) . . . . ?
C3 C25 C30 C31 7.7(3) . . . . ?
C33 C32 C31 C36 -4.6(3) . . . . ?
C2 C32 C31 C36 178.22(17) . . . . ?
C33 C32 C31 C30 172.23(17) . . . . ?
C2 C32 C31 C30 -5.0(2) . . . . ?
C25 C30 C31 C32 -5.0(3) . . . . ?
C29 C30 C31 C32 178.82(17) . . . . ?
C25 C30 C31 C36 171.77(17) . . . . ?
C29 C30 C31 C36 -4.5(3) . . . . ?
C6 C5 C4 C3 2.4(3) . . . . ?
C19 C5 C4 C3 -176.79(17) . . . . ?
C2 C3 C4 C5 4.9(3) . . . . ?
C25 C3 C4 C5 -174.26(17) . . . . ?
C1 C6 C7 C8 -113.9(2) . . . . ?
C5 C6 C7 C8 66.9(3) . . . . ?
C1 C6 C7 C12 69.9(3) . . . . ?
C5 C6 C7 C12 -109.3(2) . . . . ?
C4 C5 C19 C20 65.3(3) . . . . ?
C6 C5 C19 C20 -113.8(2) . . . . ?
C4 C5 C19 C24 -115.3(2) . . . . ?
C6 C5 C19 C24 65.6(3) . . . . ?
C18 C13 C14 C15 -2.2(3) . . . . ?
C1 C13 C14 C15 177.55(17) . . . . ?
C14 C13 C18 C17 0.7(3) . . . . ?
C1 C13 C18 C17 -179.11(18) . . . . ?
C31 C32 C33 C34 3.3(3) . . . . ?
C2 C32 C33 C34 -179.62(18) . . . . ?
C25 C30 C29 C28 -1.3(3) . . . . ?
C31 C30 C29 C28 175.0(2) . . . . ?
C32 C33 C34 C35 0.2(3) . . . . ?
C24 C19 C20 C21 -2.3(3) . . . . ?
C5 C19 C20 C21 177.08(19) . . . . ?
C13 C14 C15 C16 1.9(3) . . . . ?
C14 C15 C16 C17 0.0(3) . . . . ?
C30 C25 C26 C27 -1.5(3) . . . . ?
C3 C25 C26 C27 176.5(2) . . . . ?
C15 C16 C17 C18 -1.6(3) . . . . ?
C13 C18 C17 C16 1.3(3) . . . . ?
C12 C7 C8 C9 2.0(3) . . . . ?
C6 C7 C8 C9 -174.3(2) . . . . ?
C30 C29 C28 C27 -0.3(3) . . . . ?
C8 C7 C12 C11 -1.4(3) . . . . ?
C6 C7 C12 C11 174.88(19) . . . . ?
C32 C31 C36 C35 2.6(3) . . . . ?
C30 C31 C36 C35 -174.2(2) . . . . ?
C31 C36 C35 C34 1.0(4) . . . . ?
C33 C34 C35 C36 -2.4(3) . . . . ?
C20 C19 C24 C23 1.9(3) . . . . ?
C5 C19 C24 C23 -177.5(2) . . . . ?
C19 C20 C21 C22 0.9(3) . . . . ?
C25 C26 C27 C28 -0.1(3) . . . . ?
C29 C28 C27 C26 1.0(3) . . . . ?
C20 C21 C22 C23 1.1(4) . . . . ?
C21 C22 C23 C24 -1.6(4) . . . . ?
C19 C24 C23 C22 0.1(4) . . . . ?
C7 C8 C9 C10 -0.7(4) . . . . ?
C7 C12 C11 C10 -0.4(4) . . . . ?
C8 C9 C10 C11 -1.1(4) . . . . ?
C12 C11 C10 C9 1.7(4) . . . . ?

_refine_diff_density_max         0.182
_refine_diff_density_min         -0.242
_refine_diff_density_rms         0.049



