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

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

data_pgn-kg-423_a
_database_code_depnum_ccdc_archive 'CCDC 2218202'
loop_
_audit_author_name
_audit_author_address
'Dr. Venkatesha R. Hathwar'
;Goa University
India
;
_audit_update_record             
;
2022-11-08 deposited with the CCDC.	2023-03-10 downloaded from the CCDC.
;
_audit_creation_date             2022-07-06
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelxl_version_number           2014-1
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C29 H29 Cl O4'
_chemical_formula_sum            'C29 H29 Cl O4'
_chemical_formula_weight         476.97
_chemical_melting_point          ?
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'
Cl Cl 0.1484 0.1585 '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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.9448(6)
_cell_length_b                   10.8509(6)
_cell_length_c                   12.3306(7)
_cell_angle_alpha                92.569(2)
_cell_angle_beta                 104.348(2)
_cell_angle_gamma                96.070(2)
_cell_volume                     1278.38(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2525
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      25.10
_cell_measurement_theta_min      1.75
_shelx_estimated_absorpt_T_max   0.973
_shelx_estimated_absorpt_T_min   0.944
_exptl_absorpt_coefficient_mu    0.181
_exptl_absorpt_correction_T_max  0.973
_exptl_absorpt_correction_T_min  0.944
_exptl_absorpt_correction_type   'Multi scan'
_exptl_absorpt_process_details   
'SADABS Version 2012/1 (Sheldrick, Bruker AXS Inc.)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.239
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             504
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.15
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0396
_diffrn_reflns_av_unetI/netI     0.0387
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            15977
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.701
_diffrn_reflns_theta_min         1.709
_diffrn_ambient_temperature      297.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.990
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3740
_reflns_number_total             4809
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.285
_refine_diff_density_min         -0.188
_refine_diff_density_rms         0.036
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     314
_refine_ls_number_reflns         4809
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0707
_refine_ls_R_factor_gt           0.0533
_refine_ls_restrained_S_all      1.027
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0455P)²+0.6769P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1215
_refine_ls_wR_factor_ref         0.1355
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C11(H11), C12(H12), C14(H14), C15(H15),
 C17(H17), C21(H21)
2.b Idealised Me refined as rotating group:
 C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C27(H27A,H27B,
 H27C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C)
2.c Idealised tetrahedral OH refined as rotating group:
 O4(H4A)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.0241(2) 0.0713(2) 0.1604(2) 0.0556(6) Uani 1 1 d . . . . .
H1 H 0.0209 0.0121 0.1025 0.067 Uiso 1 1 calc R U . . .
C2 C -0.0735(3) 0.0595(2) 0.2216(2) 0.0687(7) Uani 1 1 d . . . . .
H2 H -0.1424 -0.0084 0.2057 0.082 Uiso 1 1 calc R U . . .
C3 C -0.0705(2) 0.1472(3) 0.3063(2) 0.0706(7) Uani 1 1 d . . . . .
H3 H -0.1378 0.1384 0.3470 0.085 Uiso 1 1 calc R U . . .
C4 C 0.0313(2) 0.2480(2) 0.3316(2) 0.0558(6) Uani 1 1 d . . . . .
H4 H 0.0320 0.3076 0.3883 0.067 Uiso 1 1 calc R U . . .
C5 C 0.1325(2) 0.26020(17) 0.27213(17) 0.0425(5) Uani 1 1 d . . . . .
C6 C 0.1281(2) 0.17194(17) 0.18498(17) 0.0430(5) Uani 1 1 d . . . . .
C7 C 0.2254(2) 0.19048(18) 0.11297(17) 0.0457(5) Uani 1 1 d . . . . .
C8 C 0.3758(2) 0.34737(17) 0.25688(16) 0.0415(5) Uani 1 1 d . . . . .
C9 C 0.2474(2) 0.36401(18) 0.30140(18) 0.0469(5) Uani 1 1 d . . . . .
C10 C 0.4676(2) 0.27004(17) 0.33903(17) 0.0425(5) Uani 1 1 d . . . . .
C11 C 0.5131(3) 0.3103(2) 0.45224(19) 0.0607(6) Uani 1 1 d . . . . .
H11 H 0.4850 0.3830 0.4776 0.073 Uiso 1 1 calc R U . . .
C12 C 0.5992(3) 0.2441(2) 0.5277(2) 0.0690(7) Uani 1 1 d . . . . .
H12 H 0.6307 0.2730 0.6029 0.083 Uiso 1 1 calc R U . . .
C13 C 0.6382(2) 0.1349(2) 0.4905(2) 0.0562(6) Uani 1 1 d . . . . .
C14 C 0.5912(2) 0.0916(2) 0.3798(2) 0.0562(6) Uani 1 1 d . . . . .
H14 H 0.6159 0.0168 0.3556 0.067 Uiso 1 1 calc R U . . .
C15 C 0.5070(2) 0.15949(19) 0.30437(19) 0.0475(5) Uani 1 1 d . . . . .
H15 H 0.4764 0.1303 0.2292 0.057 Uiso 1 1 calc R U . . .
C16 C 0.4488(2) 0.47085(17) 0.23500(17) 0.0409(4) Uani 1 1 d . . . . .
C17 C 0.5902(2) 0.50529(17) 0.27518(17) 0.0424(5) Uani 1 1 d . . . . .
H17 H 0.6435 0.4538 0.3220 0.051 Uiso 1 1 calc R U . . .
C18 C 0.6564(2) 0.61547(17) 0.24773(17) 0.0420(5) Uani 1 1 d . . . . .
C19 C 0.5724(2) 0.68992(17) 0.17617(17) 0.0428(5) Uani 1 1 d . . . . .
C20 C 0.4271(2) 0.65872(18) 0.13407(16) 0.0425(5) Uani 1 1 d . . . . .
C21 C 0.3694(2) 0.54783(18) 0.16594(18) 0.0462(5) Uani 1 1 d . . . . .
H21 H 0.2736 0.5245 0.1398 0.055 Uiso 1 1 calc R U . . .
C22 C 0.3335(2) 0.7407(2) 0.05778(18) 0.0521(5) Uani 1 1 d . . . . .
C23 C 0.3408(5) 0.8674(3) 0.1175(3) 0.1158(13) Uani 1 1 d . . . . .
H23A H 0.4365 0.9040 0.1420 0.174 Uiso 1 1 calc R U . . .
H23B H 0.3025 0.8585 0.1814 0.174 Uiso 1 1 calc R U . . .
H23C H 0.2881 0.9199 0.0670 0.174 Uiso 1 1 calc R U . . .
C24 C 0.3758(3) 0.7540(4) -0.0517(2) 0.0993(11) Uani 1 1 d . . . . .
H24A H 0.4670 0.8002 -0.0369 0.149 Uiso 1 1 calc R U . . .
H24B H 0.3095 0.7970 -0.1016 0.149 Uiso 1 1 calc R U . . .
H24C H 0.3777 0.6730 -0.0857 0.149 Uiso 1 1 calc R U . . .
C25 C 0.1794(3) 0.6857(3) 0.0265(3) 0.1067(12) Uani 1 1 d . . . . .
H25A H 0.1484 0.6748 0.0936 0.160 Uiso 1 1 calc R U . . .
H25B H 0.1690 0.6067 -0.0149 0.160 Uiso 1 1 calc R U . . .
H25C H 0.1243 0.7411 -0.0188 0.160 Uiso 1 1 calc R U . . .
C26 C 0.8140(2) 0.6544(2) 0.2976(2) 0.0530(5) Uani 1 1 d . . . . .
C27 C 0.8922(3) 0.6717(3) 0.2054(3) 0.0809(8) Uani 1 1 d . . . . .
H27A H 0.8739 0.5972 0.1565 0.121 Uiso 1 1 calc R U . . .
H27B H 0.9908 0.6889 0.2392 0.121 Uiso 1 1 calc R U . . .
H27C H 0.8607 0.7398 0.1630 0.121 Uiso 1 1 calc R U . . .
C28 C 0.8343(3) 0.7749(2) 0.3733(2) 0.0704(7) Uani 1 1 d . . . . .
H28A H 0.7961 0.8397 0.3294 0.106 Uiso 1 1 calc R U . . .
H28B H 0.9323 0.7987 0.4061 0.106 Uiso 1 1 calc R U . . .
H28C H 0.7872 0.7614 0.4318 0.106 Uiso 1 1 calc R U . . .
C29 C 0.8807(2) 0.5554(2) 0.3712(2) 0.0728(8) Uani 1 1 d . . . . .
H29A H 0.8346 0.5424 0.4303 0.109 Uiso 1 1 calc R U . . .
H29B H 0.9780 0.5830 0.4031 0.109 Uiso 1 1 calc R U . . .
H29C H 0.8710 0.4789 0.3261 0.109 Uiso 1 1 calc R U . . .
Cl1 Cl 0.74960(8) 0.05224(8) 0.58383(7) 0.0874(3) Uani 1 1 d . . . . .
O1 O 0.33324(14) 0.28054(12) 0.14426(12) 0.0479(4) Uani 1 1 d . . . . .
O2 O 0.24741(19) 0.45246(15) 0.36428(15) 0.0710(5) Uani 1 1 d . . . . .
O3 O 0.21106(18) 0.13302(15) 0.02327(13) 0.0643(5) Uani 1 1 d . . . . .
O4 O 0.63481(18) 0.80224(13) 0.15144(14) 0.0616(4) Uani 1 1 d . . . . .
H4A H 0.6518 0.7939 0.0899 0.092 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 H1 0.9300 . ?
C1 C2 1.369(4) . ?
C1 C6 1.389(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.374(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.377(3) . ?
C4 H4 0.9300 . ?
C4 C5 1.383(3) . ?
C5 C6 1.396(3) . ?
C5 C9 1.480(3) . ?
C6 C7 1.472(3) . ?
C7 O1 1.339(2) . ?
C7 O3 1.214(2) . ?
C8 C9 1.534(3) . ?
C8 C10 1.530(3) . ?
C8 C16 1.523(3) . ?
C8 O1 1.479(2) . ?
C9 O2 1.206(2) . ?
C10 C11 1.391(3) . ?
C10 C15 1.383(3) . ?
C11 H11 0.9300 . ?
C11 C12 1.382(3) . ?
C12 H12 0.9300 . ?
C12 C13 1.379(4) . ?
C13 C14 1.372(3) . ?
C13 Cl1 1.740(2) . ?
C14 H14 0.9300 . ?
C14 C15 1.385(3) . ?
C15 H15 0.9300 . ?
C16 C17 1.375(3) . ?
C16 C21 1.384(3) . ?
C17 H17 0.9300 . ?
C17 C18 1.399(3) . ?
C18 C19 1.403(3) . ?
C18 C26 1.540(3) . ?
C19 C20 1.408(3) . ?
C19 O4 1.389(2) . ?
C20 C21 1.393(3) . ?
C20 C22 1.536(3) . ?
C21 H21 0.9300 . ?
C22 C23 1.516(4) . ?
C22 C24 1.518(3) . ?
C22 C25 1.531(4) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 C27 1.535(3) . ?
C26 C28 1.537(3) . ?
C26 C29 1.535(3) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
O4 H4A 0.8200 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 H1 120.1 . . ?
C2 C1 C6 119.7(2) . . ?
C6 C1 H1 120.1 . . ?
C1 C2 H2 119.7 . . ?
C1 C2 C3 120.5(2) . . ?
C3 C2 H2 119.7 . . ?
C2 C3 H3 119.7 . . ?
C2 C3 C4 120.6(2) . . ?
C4 C3 H3 119.7 . . ?
C3 C4 H4 120.1 . . ?
C3 C4 C5 119.7(2) . . ?
C5 C4 H4 120.1 . . ?
C4 C5 C6 119.60(19) . . ?
C4 C5 C9 120.9(2) . . ?
C6 C5 C9 119.51(18) . . ?
C1 C6 C5 119.8(2) . . ?
C1 C6 C7 119.67(19) . . ?
C5 C6 C7 120.33(17) . . ?
O1 C7 C6 118.75(17) . . ?
O3 C7 C6 124.23(19) . . ?
O3 C7 O1 116.92(19) . . ?
C10 C8 C9 106.90(16) . . ?
C16 C8 C9 112.17(16) . . ?
C16 C8 C10 115.20(16) . . ?
O1 C8 C9 110.51(15) . . ?
O1 C8 C10 109.39(15) . . ?
O1 C8 C16 102.64(15) . . ?
C5 C9 C8 116.11(17) . . ?
O2 C9 C5 122.9(2) . . ?
O2 C9 C8 120.67(18) . . ?
C11 C10 C8 119.91(18) . . ?
C15 C10 C8 121.90(18) . . ?
C15 C10 C11 118.2(2) . . ?
C10 C11 H11 119.5 . . ?
C12 C11 C10 121.1(2) . . ?
C12 C11 H11 119.5 . . ?
C11 C12 H12 120.3 . . ?
C13 C12 C11 119.4(2) . . ?
C13 C12 H12 120.3 . . ?
C12 C13 Cl1 120.0(2) . . ?
C14 C13 C12 120.4(2) . . ?
C14 C13 Cl1 119.60(19) . . ?
C13 C14 H14 120.1 . . ?
C13 C14 C15 119.8(2) . . ?
C15 C14 H14 120.1 . . ?
C10 C15 C14 121.0(2) . . ?
C10 C15 H15 119.5 . . ?
C14 C15 H15 119.5 . . ?
C17 C16 C8 122.99(17) . . ?
C17 C16 C21 119.05(17) . . ?
C21 C16 C8 117.85(17) . . ?
C16 C17 H17 119.0 . . ?
C16 C17 C18 121.92(18) . . ?
C18 C17 H17 119.0 . . ?
C17 C18 C19 117.21(17) . . ?
C17 C18 C26 120.86(17) . . ?
C19 C18 C26 121.90(17) . . ?
C18 C19 C20 122.68(17) . . ?
O4 C19 C18 118.22(18) . . ?
O4 C19 C20 118.99(18) . . ?
C19 C20 C22 123.23(18) . . ?
C21 C20 C19 116.43(18) . . ?
C21 C20 C22 120.34(18) . . ?
C16 C21 C20 122.69(18) . . ?
C16 C21 H21 118.7 . . ?
C20 C21 H21 118.7 . . ?
C23 C22 C20 110.2(2) . . ?
C23 C22 C24 110.4(3) . . ?
C23 C22 C25 106.5(3) . . ?
C24 C22 C20 110.77(19) . . ?
C24 C22 C25 106.7(2) . . ?
C25 C22 C20 112.16(19) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C27 C26 C18 111.67(19) . . ?
C27 C26 C28 110.7(2) . . ?
C28 C26 C18 108.97(19) . . ?
C29 C26 C18 111.09(17) . . ?
C29 C26 C27 107.1(2) . . ?
C29 C26 C28 107.2(2) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C7 O1 C8 123.38(15) . . ?
C19 O4 H4A 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
C1 C2 C3 C4 -0.4(4) . . . . ?
C1 C6 C7 O1 -173.40(18) . . . . ?
C1 C6 C7 O3 10.3(3) . . . . ?
C2 C1 C6 C5 0.2(3) . . . . ?
C2 C1 C6 C7 -174.6(2) . . . . ?
C2 C3 C4 C5 -0.9(4) . . . . ?
C3 C4 C5 C6 1.8(3) . . . . ?
C3 C4 C5 C9 -176.8(2) . . . . ?
C4 C5 C6 C1 -1.5(3) . . . . ?
C4 C5 C6 C7 173.33(19) . . . . ?
C4 C5 C9 C8 161.66(19) . . . . ?
C4 C5 C9 O2 -12.2(3) . . . . ?
C5 C6 C7 O1 11.8(3) . . . . ?
C5 C6 C7 O3 -164.5(2) . . . . ?
C6 C1 C2 C3 0.8(4) . . . . ?
C6 C5 C9 C8 -16.9(3) . . . . ?
C6 C5 C9 O2 169.3(2) . . . . ?
C6 C7 O1 C8 11.8(3) . . . . ?
C8 C10 C11 C12 -178.1(2) . . . . ?
C8 C10 C15 C14 179.30(18) . . . . ?
C8 C16 C17 C18 175.63(19) . . . . ?
C8 C16 C21 C20 -175.49(18) . . . . ?
C9 C5 C6 C1 177.13(19) . . . . ?
C9 C5 C6 C7 -8.1(3) . . . . ?
C9 C8 C10 C11 -56.2(2) . . . . ?
C9 C8 C10 C15 123.51(19) . . . . ?
C9 C8 C16 C17 129.8(2) . . . . ?
C9 C8 C16 C21 -54.1(2) . . . . ?
C9 C8 O1 C7 -34.9(2) . . . . ?
C10 C8 C9 C5 -82.9(2) . . . . ?
C10 C8 C9 O2 91.1(2) . . . . ?
C10 C8 C16 C17 7.2(3) . . . . ?
C10 C8 C16 C21 -176.72(18) . . . . ?
C10 C8 O1 C7 82.5(2) . . . . ?
C10 C11 C12 C13 -1.5(4) . . . . ?
C11 C10 C15 C14 -1.0(3) . . . . ?
C11 C12 C13 C14 -0.5(4) . . . . ?
C11 C12 C13 Cl1 178.65(19) . . . . ?
C12 C13 C14 C15 1.6(3) . . . . ?
C13 C14 C15 C10 -0.8(3) . . . . ?
C15 C10 C11 C12 2.2(3) . . . . ?
C16 C8 C9 C5 149.92(17) . . . . ?
C16 C8 C9 O2 -36.1(3) . . . . ?
C16 C8 C10 C11 69.2(3) . . . . ?
C16 C8 C10 C15 -111.1(2) . . . . ?
C16 C8 O1 C7 -154.70(17) . . . . ?
C16 C17 C18 C19 -0.5(3) . . . . ?
C16 C17 C18 C26 177.60(19) . . . . ?
C17 C16 C21 C20 0.8(3) . . . . ?
C17 C18 C19 C20 1.2(3) . . . . ?
C17 C18 C19 O4 177.41(18) . . . . ?
C17 C18 C26 C27 122.4(2) . . . . ?
C17 C18 C26 C28 -115.0(2) . . . . ?
C17 C18 C26 C29 2.9(3) . . . . ?
C18 C19 C20 C21 -0.8(3) . . . . ?
C18 C19 C20 C22 178.63(19) . . . . ?
C19 C18 C26 C27 -59.6(3) . . . . ?
C19 C18 C26 C28 63.0(3) . . . . ?
C19 C18 C26 C29 -179.1(2) . . . . ?
C19 C20 C21 C16 -0.1(3) . . . . ?
C19 C20 C22 C23 -60.4(3) . . . . ?
C19 C20 C22 C24 62.1(3) . . . . ?
C19 C20 C22 C25 -178.8(2) . . . . ?
C21 C16 C17 C18 -0.4(3) . . . . ?
C21 C20 C22 C23 119.1(3) . . . . ?
C21 C20 C22 C24 -118.4(3) . . . . ?
C21 C20 C22 C25 0.6(3) . . . . ?
C22 C20 C21 C16 -179.64(18) . . . . ?
C26 C18 C19 C20 -176.92(19) . . . . ?
C26 C18 C19 O4 -0.7(3) . . . . ?
Cl1 C13 C14 C15 -177.51(16) . . . . ?
O1 C8 C9 C5 36.0(2) . . . . ?
O1 C8 C9 O2 -150.0(2) . . . . ?
O1 C8 C10 C11 -175.85(18) . . . . ?
O1 C8 C10 C15 3.8(2) . . . . ?
O1 C8 C16 C17 -111.6(2) . . . . ?
O1 C8 C16 C21 64.5(2) . . . . ?
O3 C7 O1 C8 -171.63(18) . . . . ?
O4 C19 C20 C21 -177.06(18) . . . . ?
O4 C19 C20 C22 2.4(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_akas_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2218203'
loop_
_audit_author_name
_audit_author_address
'Dr. Venkatesha R. Hathwar'
;Goa University
India
;
_audit_update_record             
;
2022-11-08 deposited with the CCDC.	2023-03-10 downloaded from the CCDC.
;
_audit_creation_date             2022-07-08
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelxl_version_number           2014-1
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C30 H32 O4'
_chemical_formula_sum            'C30 H32 O4'
_chemical_formula_weight         456.55
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.895(2)
_cell_length_b                   10.862(2)
_cell_length_c                   12.428(3)
_cell_angle_alpha                92.652(6)
_cell_angle_beta                 104.732(6)
_cell_angle_gamma                95.795(6)
_cell_volume                     1281.6(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4235
_cell_measurement_temperature    299(2)
_cell_measurement_theta_max      24.5
_cell_measurement_theta_min      1.75
_shelx_estimated_absorpt_T_max   0.992
_shelx_estimated_absorpt_T_min   0.979
_exptl_absorpt_coefficient_mu    0.077
_exptl_absorpt_correction_T_max  0.992
_exptl_absorpt_correction_T_min  0.979
_exptl_absorpt_correction_type   'Multi scan'
_exptl_absorpt_process_details   
'SADABS Version 2012/1 (Sheldrick, Bruker AXS Inc.)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.183
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             488
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.11
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0375
_diffrn_reflns_av_unetI/netI     0.0279
_diffrn_reflns_Laue_measured_fraction_full 0.970
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            34408
_diffrn_reflns_point_group_measured_fraction_full 0.970
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         1.699
_diffrn_ambient_temperature      299.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.994
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3363
_reflns_number_total             4486
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.395
_refine_diff_density_min         -0.212
_refine_diff_density_rms         0.041
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     315
_refine_ls_number_reflns         4486
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0953
_refine_ls_R_factor_gt           0.0686
_refine_ls_restrained_S_all      1.103
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0361P)²+1.3451P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1388
_refine_ls_wR_factor_ref         0.1579
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C11(H11), C15(H15), C17(H17), C18(H18),
 C20(H20), C21(H21)
2.b Idealised Me refined as rotating group:
 C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C27(H27A,H27B,
 H27C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C30(H30A,H30B,H30C)
2.c Idealised tetrahedral OH refined as rotating group:
 O4(H4A)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.1346(3) 0.2603(2) 0.2702(2) 0.0411(6) Uani 1 1 d . . . . .
C2 C 0.0329(3) 0.2487(3) 0.3291(3) 0.0539(8) Uani 1 1 d . . . . .
H2 H 0.0341 0.3083 0.3856 0.065 Uiso 1 1 calc R U . . .
C3 C -0.0696(3) 0.1489(3) 0.3039(3) 0.0680(10) Uani 1 1 d . . . . .
H3 H -0.1371 0.1409 0.3440 0.082 Uiso 1 1 calc R U . . .
C4 C -0.0731(3) 0.0609(3) 0.2201(3) 0.0667(10) Uani 1 1 d . . . . .
H4 H -0.1425 -0.0066 0.2044 0.080 Uiso 1 1 calc R U . . .
C5 C 0.0247(3) 0.0716(3) 0.1592(3) 0.0552(8) Uani 1 1 d . . . . .
H5 H 0.0210 0.0122 0.1019 0.066 Uiso 1 1 calc R U . . .
C6 C 0.1295(3) 0.1720(2) 0.1837(2) 0.0413(6) Uani 1 1 d . . . . .
C7 C 0.2262(3) 0.1904(2) 0.1118(2) 0.0449(7) Uani 1 1 d . . . . .
C8 C 0.3778(3) 0.3473(2) 0.2546(2) 0.0397(6) Uani 1 1 d . . . . .
C9 C 0.2494(3) 0.3641(3) 0.2991(2) 0.0463(7) Uani 1 1 d . . . . .
C10 C 0.4511(3) 0.4703(2) 0.2331(2) 0.0394(6) Uani 1 1 d . . . . .
C11 C 0.5932(3) 0.5050(2) 0.2748(2) 0.0414(6) Uani 1 1 d . . . . .
H11 H 0.6468 0.4539 0.3219 0.050 Uiso 1 1 calc R U . . .
C12 C 0.6591(3) 0.6150(2) 0.2481(2) 0.0408(6) Uani 1 1 d . . . . .
C13 C 0.5749(3) 0.6886(2) 0.1762(2) 0.0413(6) Uani 1 1 d . . . . .
C14 C 0.4290(3) 0.6578(2) 0.1334(2) 0.0413(6) Uani 1 1 d . . . . .
C15 C 0.3716(3) 0.5469(2) 0.1638(2) 0.0444(7) Uani 1 1 d . . . . .
H15 H 0.2755 0.5233 0.1362 0.053 Uiso 1 1 calc R U . . .
C16 C 0.4700(3) 0.2688(2) 0.3354(2) 0.0407(6) Uani 1 1 d . . . . .
C17 C 0.5160(4) 0.3069(3) 0.4484(3) 0.0598(9) Uani 1 1 d . . . . .
H17 H 0.4895 0.3799 0.4746 0.072 Uiso 1 1 calc R U . . .
C18 C 0.6008(4) 0.2375(3) 0.5223(3) 0.0661(9) Uani 1 1 d . . . . .
H18 H 0.6311 0.2655 0.5973 0.079 Uiso 1 1 calc R U . . .
C19 C 0.6415(3) 0.1277(3) 0.4876(3) 0.0524(8) Uani 1 1 d . . . . .
C20 C 0.5937(3) 0.0894(3) 0.3759(3) 0.0506(7) Uani 1 1 d . . . . .
H20 H 0.6180 0.0151 0.3504 0.061 Uiso 1 1 calc R U . . .
C21 C 0.5102(3) 0.1590(2) 0.3003(2) 0.0455(7) Uani 1 1 d . . . . .
H21 H 0.4810 0.1312 0.2252 0.055 Uiso 1 1 calc R U . . .
C22 C 0.8174(3) 0.6532(3) 0.2991(3) 0.0515(7) Uani 1 1 d . . . . .
C23 C 0.8378(4) 0.7737(3) 0.3736(3) 0.0702(10) Uani 1 1 d . . . . .
H23A H 0.9364 0.7977 0.4060 0.105 Uiso 1 1 calc R U . . .
H23B H 0.7912 0.7608 0.4318 0.105 Uiso 1 1 calc R U . . .
H23C H 0.7985 0.8381 0.3296 0.105 Uiso 1 1 calc R U . . .
C24 C 0.8965(4) 0.6702(4) 0.2084(3) 0.0809(11) Uani 1 1 d . . . . .
H24A H 0.9958 0.6857 0.2426 0.121 Uiso 1 1 calc R U . . .
H24B H 0.8661 0.7392 0.1668 0.121 Uiso 1 1 calc R U . . .
H24C H 0.8771 0.5963 0.1590 0.121 Uiso 1 1 calc R U . . .
C25 C 0.8846(3) 0.5552(3) 0.3732(3) 0.0735(10) Uani 1 1 d . . . . .
H25A H 0.9823 0.5832 0.4061 0.110 Uiso 1 1 calc R U . . .
H25B H 0.8762 0.4787 0.3289 0.110 Uiso 1 1 calc R U . . .
H25C H 0.8375 0.5423 0.4311 0.110 Uiso 1 1 calc R U . . .
C26 C 0.3343(3) 0.7394(3) 0.0569(2) 0.0500(7) Uani 1 1 d . . . . .
C27 C 0.3381(6) 0.8639(4) 0.1177(4) 0.126(2) Uani 1 1 d . . . . .
H27A H 0.2830 0.9161 0.0683 0.189 Uiso 1 1 calc R U . . .
H27B H 0.4336 0.9021 0.1427 0.189 Uiso 1 1 calc R U . . .
H27C H 0.3002 0.8525 0.1809 0.189 Uiso 1 1 calc R U . . .
C28 C 0.3770(5) 0.7544(5) -0.0501(3) 0.1097(17) Uani 1 1 d . . . . .
H28A H 0.3069 0.7930 -0.1014 0.165 Uiso 1 1 calc R U . . .
H28B H 0.3856 0.6744 -0.0822 0.165 Uiso 1 1 calc R U . . .
H28C H 0.4657 0.8055 -0.0349 0.165 Uiso 1 1 calc R U . . .
C29 C 0.1803(4) 0.6834(4) 0.0240(4) 0.1111(17) Uani 1 1 d . . . . .
H29A H 0.1245 0.7379 -0.0222 0.167 Uiso 1 1 calc R U . . .
H29B H 0.1481 0.6726 0.0899 0.167 Uiso 1 1 calc R U . . .
H29C H 0.1716 0.6043 -0.0166 0.167 Uiso 1 1 calc R U . . .
C30 C 0.7346(4) 0.0517(4) 0.5678(3) 0.0766(11) Uani 1 1 d . . . . .
H30A H 0.8158 0.0385 0.5418 0.115 Uiso 1 1 calc R U . . .
H30B H 0.6832 -0.0269 0.5722 0.115 Uiso 1 1 calc R U . . .
H30C H 0.7641 0.0953 0.6404 0.115 Uiso 1 1 calc R U . . .
O1 O 0.3334(2) 0.28110(16) 0.14229(15) 0.0467(5) Uani 1 1 d . . . . .
O2 O 0.2117(2) 0.13250(19) 0.02305(17) 0.0638(6) Uani 1 1 d . . . . .
O3 O 0.2492(3) 0.4525(2) 0.3609(2) 0.0710(7) Uani 1 1 d . . . . .
O4 O 0.6382(2) 0.80086(18) 0.15281(18) 0.0608(6) Uani 1 1 d . . . . .
H4A H 0.6489 0.7946 0.0896 0.091 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 C2 1.386(4) . ?
C1 C6 1.395(4) . ?
C1 C9 1.479(4) . ?
C2 H2 0.9300 . ?
C2 C3 1.373(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.372(5) . ?
C4 H4 0.9300 . ?
C4 C5 1.370(5) . ?
C5 H5 0.9300 . ?
C5 C6 1.392(4) . ?
C6 C7 1.472(4) . ?
C7 O1 1.338(3) . ?
C7 O2 1.212(3) . ?
C8 C9 1.532(4) . ?
C8 C10 1.522(3) . ?
C8 C16 1.529(4) . ?
C8 O1 1.480(3) . ?
C9 O3 1.202(3) . ?
C10 C11 1.375(4) . ?
C10 C15 1.381(4) . ?
C11 H11 0.9300 . ?
C11 C12 1.397(4) . ?
C12 C13 1.398(4) . ?
C12 C22 1.539(4) . ?
C13 C14 1.404(4) . ?
C13 O4 1.391(3) . ?
C14 C15 1.388(4) . ?
C14 C26 1.537(4) . ?
C15 H15 0.9300 . ?
C16 C17 1.390(4) . ?
C16 C21 1.381(4) . ?
C17 H17 0.9300 . ?
C17 C18 1.384(4) . ?
C18 H18 0.9300 . ?
C18 C19 1.380(4) . ?
C19 C20 1.377(4) . ?
C19 C30 1.513(4) . ?
C20 H20 0.9300 . ?
C20 C21 1.391(4) . ?
C21 H21 0.9300 . ?
C22 C23 1.533(4) . ?
C22 C24 1.535(5) . ?
C22 C25 1.532(4) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 C27 1.511(5) . ?
C26 C28 1.505(5) . ?
C26 C29 1.527(5) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
O4 H4A 0.8200 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C6 119.5(3) . . ?
C2 C1 C9 120.8(3) . . ?
C6 C1 C9 119.7(2) . . ?
C1 C2 H2 120.1 . . ?
C3 C2 C1 119.9(3) . . ?
C3 C2 H2 120.1 . . ?
C2 C3 H3 119.7 . . ?
C4 C3 C2 120.6(3) . . ?
C4 C3 H3 119.7 . . ?
C3 C4 H4 119.7 . . ?
C5 C4 C3 120.7(3) . . ?
C5 C4 H4 119.7 . . ?
C4 C5 H5 120.2 . . ?
C4 C5 C6 119.6(3) . . ?
C6 C5 H5 120.2 . . ?
C1 C6 C7 120.3(2) . . ?
C5 C6 C1 119.7(3) . . ?
C5 C6 C7 119.7(3) . . ?
O1 C7 C6 118.6(2) . . ?
O2 C7 C6 124.3(3) . . ?
O2 C7 O1 117.0(3) . . ?
C10 C8 C9 112.4(2) . . ?
C10 C8 C16 115.5(2) . . ?
C16 C8 C9 106.8(2) . . ?
O1 C8 C9 110.3(2) . . ?
O1 C8 C10 102.5(2) . . ?
O1 C8 C16 109.2(2) . . ?
C1 C9 C8 116.0(2) . . ?
O3 C9 C1 123.0(3) . . ?
O3 C9 C8 120.8(3) . . ?
C11 C10 C8 123.0(2) . . ?
C11 C10 C15 119.0(2) . . ?
C15 C10 C8 118.0(2) . . ?
C10 C11 H11 119.1 . . ?
C10 C11 C12 121.7(2) . . ?
C12 C11 H11 119.1 . . ?
C11 C12 C13 117.3(2) . . ?
C11 C12 C22 120.5(2) . . ?
C13 C12 C22 122.2(2) . . ?
C12 C13 C14 122.8(2) . . ?
O4 C13 C12 117.8(2) . . ?
O4 C13 C14 119.3(2) . . ?
C13 C14 C26 123.5(2) . . ?
C15 C14 C13 116.4(2) . . ?
C15 C14 C26 120.2(3) . . ?
C10 C15 C14 122.8(3) . . ?
C10 C15 H15 118.6 . . ?
C14 C15 H15 118.6 . . ?
C17 C16 C8 120.1(2) . . ?
C21 C16 C8 122.2(2) . . ?
C21 C16 C17 117.7(3) . . ?
C16 C17 H17 119.6 . . ?
C18 C17 C16 120.8(3) . . ?
C18 C17 H17 119.6 . . ?
C17 C18 H18 119.1 . . ?
C19 C18 C17 121.7(3) . . ?
C19 C18 H18 119.1 . . ?
C18 C19 C30 122.1(3) . . ?
C20 C19 C18 117.2(3) . . ?
C20 C19 C30 120.7(3) . . ?
C19 C20 H20 119.1 . . ?
C19 C20 C21 121.8(3) . . ?
C21 C20 H20 119.1 . . ?
C16 C21 C20 120.8(3) . . ?
C16 C21 H21 119.6 . . ?
C20 C21 H21 119.6 . . ?
C23 C22 C12 109.1(3) . . ?
C23 C22 C24 110.3(3) . . ?
C24 C22 C12 111.5(3) . . ?
C25 C22 C12 111.5(2) . . ?
C25 C22 C23 107.0(3) . . ?
C25 C22 C24 107.3(3) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C27 C26 C14 109.8(3) . . ?
C27 C26 C29 106.0(4) . . ?
C28 C26 C14 111.2(3) . . ?
C28 C26 C27 111.1(4) . . ?
C28 C26 C29 106.5(3) . . ?
C29 C26 C14 112.0(3) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C19 C30 H30A 109.5 . . ?
C19 C30 H30B 109.5 . . ?
C19 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C7 O1 C8 123.4(2) . . ?
C13 O4 H4A 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
C1 C2 C3 C4 -0.6(5) . . . . ?
C1 C6 C7 O1 11.3(4) . . . . ?
C1 C6 C7 O2 -165.0(3) . . . . ?
C2 C1 C6 C5 -1.6(4) . . . . ?
C2 C1 C6 C7 172.8(2) . . . . ?
C2 C1 C9 C8 162.1(2) . . . . ?
C2 C1 C9 O3 -12.0(4) . . . . ?
C2 C3 C4 C5 -0.7(5) . . . . ?
C3 C4 C5 C6 0.8(5) . . . . ?
C4 C5 C6 C1 0.3(4) . . . . ?
C4 C5 C6 C7 -174.1(3) . . . . ?
C5 C6 C7 O1 -174.3(2) . . . . ?
C5 C6 C7 O2 9.4(4) . . . . ?
C6 C1 C2 C3 1.7(4) . . . . ?
C6 C1 C9 C8 -17.0(4) . . . . ?
C6 C1 C9 O3 168.9(3) . . . . ?
C6 C7 O1 C8 12.9(4) . . . . ?
C8 C10 C11 C12 176.1(2) . . . . ?
C8 C10 C15 C14 -176.3(2) . . . . ?
C8 C16 C17 C18 -179.3(3) . . . . ?
C8 C16 C21 C20 -179.8(2) . . . . ?
C9 C1 C2 C3 -177.4(3) . . . . ?
C9 C1 C6 C5 177.5(2) . . . . ?
C9 C1 C6 C7 -8.1(4) . . . . ?
C9 C8 C10 C11 128.5(3) . . . . ?
C9 C8 C10 C15 -54.9(3) . . . . ?
C9 C8 C16 C17 -55.7(3) . . . . ?
C9 C8 C16 C21 124.1(3) . . . . ?
C9 C8 O1 C7 -36.1(3) . . . . ?
C10 C8 C9 C1 150.3(2) . . . . ?
C10 C8 C9 O3 -35.4(4) . . . . ?
C10 C8 C16 C17 70.1(3) . . . . ?
C10 C8 C16 C21 -110.1(3) . . . . ?
C10 C8 O1 C7 -155.9(2) . . . . ?
C10 C11 C12 C13 -0.5(4) . . . . ?
C10 C11 C12 C22 178.0(3) . . . . ?
C11 C10 C15 C14 0.4(4) . . . . ?
C11 C12 C13 C14 1.7(4) . . . . ?
C11 C12 C13 O4 177.4(2) . . . . ?
C11 C12 C22 C23 -115.6(3) . . . . ?
C11 C12 C22 C24 122.2(3) . . . . ?
C11 C12 C22 C25 2.3(4) . . . . ?
C12 C13 C14 C15 -1.8(4) . . . . ?
C12 C13 C14 C26 178.3(3) . . . . ?
C13 C12 C22 C23 62.9(3) . . . . ?
C13 C12 C22 C24 -59.3(4) . . . . ?
C13 C12 C22 C25 -179.2(3) . . . . ?
C13 C14 C15 C10 0.7(4) . . . . ?
C13 C14 C26 C27 -62.1(4) . . . . ?
C13 C14 C26 C28 61.3(4) . . . . ?
C13 C14 C26 C29 -179.6(3) . . . . ?
C15 C10 C11 C12 -0.5(4) . . . . ?
C15 C14 C26 C27 118.0(4) . . . . ?
C15 C14 C26 C28 -118.6(4) . . . . ?
C15 C14 C26 C29 0.5(4) . . . . ?
C16 C8 C9 C1 -82.1(3) . . . . ?
C16 C8 C9 O3 92.2(3) . . . . ?
C16 C8 C10 C11 5.6(4) . . . . ?
C16 C8 C10 C15 -177.8(2) . . . . ?
C16 C8 O1 C7 81.0(3) . . . . ?
C16 C17 C18 C19 -0.8(5) . . . . ?
C17 C16 C21 C20 0.0(4) . . . . ?
C17 C18 C19 C20 -0.3(5) . . . . ?
C17 C18 C19 C30 179.7(3) . . . . ?
C18 C19 C20 C21 1.2(4) . . . . ?
C19 C20 C21 C16 -1.1(4) . . . . ?
C21 C16 C17 C18 0.9(4) . . . . ?
C22 C12 C13 C14 -176.8(3) . . . . ?
C22 C12 C13 O4 -1.2(4) . . . . ?
C26 C14 C15 C10 -179.4(3) . . . . ?
C30 C19 C20 C21 -178.7(3) . . . . ?
O1 C8 C9 C1 36.5(3) . . . . ?
O1 C8 C9 O3 -149.2(3) . . . . ?
O1 C8 C10 C11 -113.1(3) . . . . ?
O1 C8 C10 C15 63.5(3) . . . . ?
O1 C8 C16 C17 -175.0(2) . . . . ?
O1 C8 C16 C21 4.8(3) . . . . ?
O2 C7 O1 C8 -170.6(2) . . . . ?
O4 C13 C14 C15 -177.4(2) . . . . ?
O4 C13 C14 C26 2.7(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_KG_332_a
_database_code_depnum_ccdc_archive 'CCDC 2241101'
loop_
_audit_author_name
_audit_author_address
'Dr. Mahagundappa R. Maddani'
;Mangalore University, Mangalagangothri
India
;
_audit_update_record             
;
2023-02-10 deposited with the CCDC.	2023-03-10 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         ?
_chemical_formula_sum            'C35 H35 Cl O5 S'
_chemical_formula_weight         603.14

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

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

_cell_length_a                   11.4676(18)
_cell_length_b                   23.735(4)
_cell_length_c                   24.998(3)
_cell_angle_alpha                90
_cell_angle_beta                 92.236(3)
_cell_angle_gamma                90
_cell_volume                     6798.9(17)
_cell_formula_units_Z            1
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.147
_exptl_crystal_F_000             318
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.459
_exptl_crystal_size_mid          0.181
_exptl_crystal_size_min          0.068
_exptl_absorpt_coefficient_mu    0.026
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      273(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            175457
_diffrn_reflns_av_unetI/netI     0.0305
_diffrn_reflns_av_R_equivalents  0.0675
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         1.900
_diffrn_reflns_theta_max         28.289
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             16842
_reflns_number_gt                12029
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0729P)²+3.0202P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         16842
_refine_ls_number_parameters     794
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0813
_refine_ls_R_factor_gt           0.0546
_refine_ls_wR_factor_ref         0.1640
_refine_ls_wR_factor_gt          0.1433
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_restrained_S_all      1.016
_refine_ls_shift/su_max          0.002
_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
O1 O 1.15335(15) 0.69791(8) 0.88167(7) 0.0713(5) Uani 1 1 d . . . . .
Cl1 Cl 0.60878(9) 0.45950(3) 0.71123(4) 0.0997(3) Uani 1 1 d . . . . .
Cl2 Cl 0.20885(7) 0.95799(3) 0.63248(3) 0.07309(19) Uani 1 1 d . . . . .
S1 S 1.05481(5) 0.71980(2) 0.85081(2) 0.04972(13) Uani 1 1 d . . . . .
S2 S 0.55713(5) 0.76538(2) 0.39547(2) 0.05124(14) Uani 1 1 d . . . . .
O7 O 0.65950(16) 0.79479(8) 0.37914(8) 0.0755(5) Uani 1 1 d . . . . .
O8 O 0.72757(18) 0.87251(9) 0.52315(9) 0.0893(6) Uani 1 1 d . . . . .
O9 O 0.59578(11) 0.80997(6) 0.49127(6) 0.0481(3) Uani 1 1 d . . . . .
O10 O 0.32564(18) 0.56873(7) 0.55947(8) 0.0808(6) Uani 1 1 d . . . . .
H10 H 0.372294 0.562428 0.584450 0.121 Uiso 1 1 calc R U . . .
O11 O 0.2123(7) 0.5506(4) 0.65978(19) 0.330(5) Uani 1 1 d . . . . .
C1 C 1.1114(2) 0.76618(10) 0.80320(9) 0.0556(5) Uani 1 1 d . . . . .
O2 O 0.96138(16) 0.74675(7) 0.87743(7) 0.0677(4) Uani 1 1 d . . . . .
O3 O 1.07710(12) 0.63728(6) 0.78077(5) 0.0483(3) Uani 1 1 d . . . . .
C2 C 1.2216(2) 0.75532(14) 0.78482(13) 0.0822(8) Uani 1 1 d . . . . .
H2 H 1.261478 0.722579 0.794676 0.099 Uiso 1 1 calc R U . . .
C13 C 1.0276(2) 0.52440(10) 0.92896(10) 0.0660(7) Uani 1 1 d . . . . .
H13 H 1.039882 0.494788 0.952891 0.079 Uiso 1 1 calc R U . . .
C14 C 1.0948(2) 0.52782(10) 0.88451(10) 0.0621(6) Uani 1 1 d . . . . .
H14 H 1.151704 0.501094 0.877848 0.075 Uiso 1 1 calc R U . . .
C15 C 0.86960(16) 0.66795(7) 0.78892(7) 0.0382(4) Uani 1 1 d . . . . .
H15 H 0.821128 0.682567 0.817214 0.046 Uiso 1 1 calc R U . . .
C16 C 0.80929(17) 0.61360(8) 0.76979(7) 0.0411(4) Uani 1 1 d . . . . .
C17 C 0.8549(2) 0.57730(10) 0.73250(10) 0.0607(6) Uani 1 1 d . . . . .
H17 H 0.927537 0.585001 0.718860 0.073 Uiso 1 1 calc R U . . .
C18 C 0.7939(2) 0.52944(11) 0.71507(11) 0.0687(7) Uani 1 1 d . . . . .
H18 H 0.826031 0.505245 0.690352 0.082 Uiso 1 1 calc R U . . .
C19 C 0.6872(2) 0.51842(9) 0.73447(9) 0.0599(6) Uani 1 1 d . . . . .
C20 C 0.6394(2) 0.55344(11) 0.77090(10) 0.0662(6) Uani 1 1 d . . . . .
H20 H 0.566144 0.545678 0.783764 0.079 Uiso 1 1 calc R U . . .
C21 C 0.70068(19) 0.60069(10) 0.78868(9) 0.0552(5) Uani 1 1 d . . . . .
H21 H 0.668034 0.624181 0.813838 0.066 Uiso 1 1 calc R U . . .
C22 C 0.86632(16) 0.71347(8) 0.74566(7) 0.0391(4) Uani 1 1 d . . . . .
C23 C 0.79214(17) 0.75899(8) 0.75207(8) 0.0442(4) Uani 1 1 d . . . . .
H23 H 0.749519 0.761071 0.782906 0.053 Uiso 1 1 calc R U . . .
C24 C 0.77911(19) 0.80172(9) 0.71401(8) 0.0523(5) Uani 1 1 d . . . . .
C25 C 0.8422(2) 0.79576(10) 0.66735(9) 0.0575(6) Uani 1 1 d . . . . .
C26 C 0.92088(19) 0.75170(10) 0.65972(8) 0.0522(5) Uani 1 1 d . . . . .
C27 C 0.93059(18) 0.71059(9) 0.69993(8) 0.0457(4) Uani 1 1 d . . . . .
H27 H 0.981558 0.680568 0.695796 0.055 Uiso 1 1 calc R U . . .
C28 C 0.9956(2) 0.74725(12) 0.60987(9) 0.0683(7) Uani 1 1 d . . . . .
C29 C 0.9197(3) 0.73468(17) 0.55982(11) 0.1005(11) Uani 1 1 d . . . . .
H29A H 0.967879 0.732901 0.529293 0.151 Uiso 1 1 calc R U . . .
H29B H 0.862746 0.763989 0.554597 0.151 Uiso 1 1 calc R U . . .
H29C H 0.880860 0.699233 0.564065 0.151 Uiso 1 1 calc R U . . .
C30 C 1.0651(4) 0.8019(2) 0.60189(17) 0.142(2) Uani 1 1 d . . . . .
H30A H 1.118009 0.796748 0.573485 0.213 Uiso 1 1 calc R U . . .
H30B H 1.108388 0.811019 0.634385 0.213 Uiso 1 1 calc R U . . .
H30C H 1.012121 0.832077 0.592840 0.213 Uiso 1 1 calc R U . . .
C31 C 1.0858(3) 0.6999(2) 0.61568(13) 0.1133(13) Uani 1 1 d . . . . .
H31A H 1.134098 0.699902 0.585153 0.170 Uiso 1 1 calc R U . . .
H31B H 1.046455 0.664349 0.617925 0.170 Uiso 1 1 calc R U . . .
H31C H 1.133537 0.705795 0.647604 0.170 Uiso 1 1 calc R U . . .
C32 C 0.6990(3) 0.85277(11) 0.72413(11) 0.0716(7) Uani 1 1 d . . . . .
C33 C 0.6496(3) 0.85114(14) 0.77964(13) 0.0918(10) Uani 1 1 d . . . . .
H33A H 0.604488 0.884569 0.785202 0.138 Uiso 1 1 calc R U . . .
H33B H 0.712413 0.849229 0.806090 0.138 Uiso 1 1 calc R U . . .
H33C H 0.600555 0.818597 0.782691 0.138 Uiso 1 1 calc R U . . .
C34 C 0.5972(4) 0.85444(19) 0.68290(17) 0.1287(16) Uani 1 1 d . . . . .
H34A H 0.548529 0.886345 0.689799 0.193 Uiso 1 1 calc R U . . .
H34B H 0.552179 0.820490 0.685364 0.193 Uiso 1 1 calc R U . . .
H34C H 0.626756 0.857537 0.647624 0.193 Uiso 1 1 calc R U . . .
C35 C 0.7709(4) 0.90789(14) 0.72093(18) 0.1186(14) Uani 1 1 d . . . . .
H35A H 0.719979 0.939726 0.724015 0.178 Uiso 1 1 calc R U . . .
H35B H 0.808155 0.909440 0.687224 0.178 Uiso 1 1 calc R U . . .
H35C H 0.829173 0.908647 0.749563 0.178 Uiso 1 1 calc R U . . .
C36 C 0.6036(2) 0.69877(9) 0.41921(9) 0.0530(5) Uani 1 1 d . . . . .
C37 C 0.7153(2) 0.69347(12) 0.44135(11) 0.0733(7) Uani 1 1 d . . . . .
H37 H 0.763856 0.724665 0.445713 0.088 Uiso 1 1 calc R U . . .
C38 C 0.7529(4) 0.64006(17) 0.45690(15) 0.1040(12) Uani 1 1 d . . . . .
H38 H 0.827289 0.635398 0.472472 0.125 Uiso 1 1 calc R U . . .
C39 C 0.6813(5) 0.59405(15) 0.44948(16) 0.1103(13) Uani 1 1 d . . . . .
H39 H 0.707734 0.558583 0.460130 0.132 Uiso 1 1 calc R U . . .
C40 C 0.5722(4) 0.59984(13) 0.42672(16) 0.0976(11) Uani 1 1 d . . . . .
H40 H 0.524798 0.568344 0.421698 0.117 Uiso 1 1 calc R U . . .
C41 C 0.5316(3) 0.65249(11) 0.41103(12) 0.0719(7) Uani 1 1 d . . . . .
H41 H 0.457242 0.656694 0.395290 0.086 Uiso 1 1 calc R U . . .
C42 C 0.50176(16) 0.80826(8) 0.45119(7) 0.0408(4) Uani 1 1 d . . . . .
C43 C 0.6443(2) 0.86314(10) 0.49420(9) 0.0578(5) Uani 1 1 d . . . . .
C44 C 0.57667(19) 0.89996(9) 0.45718(9) 0.0528(5) Uani 1 1 d . . . . .
C45 C 0.49376(17) 0.86794(8) 0.43003(8) 0.0429(4) Uani 1 1 d . . . . .
C46 C 0.41810(18) 0.89137(9) 0.39167(9) 0.0503(5) Uani 1 1 d . . . . .
H46 H 0.363393 0.869532 0.372654 0.060 Uiso 1 1 calc R U . . .
C47 C 0.4275(2) 0.94897(10) 0.38282(10) 0.0622(6) Uani 1 1 d . . . . .
H47 H 0.377820 0.966025 0.357366 0.075 Uiso 1 1 calc R U . . .
C48 C 0.5095(3) 0.98177(10) 0.41114(13) 0.0760(8) Uani 1 1 d . . . . .
H48 H 0.512771 1.020330 0.404750 0.091 Uiso 1 1 calc R U . . .
C49 C 0.5858(2) 0.95777(11) 0.44853(12) 0.0732(7) Uani 1 1 d . . . . .
H49 H 0.641397 0.979356 0.467281 0.088 Uiso 1 1 calc R U . . .
C50 C 0.38440(15) 0.78809(7) 0.47325(7) 0.0376(4) Uani 1 1 d . . . . .
H50 H 0.328047 0.789354 0.442782 0.045 Uiso 1 1 calc R U . . .
C51 C 0.34134(15) 0.83140(7) 0.51343(7) 0.0374(4) Uani 1 1 d . . . . .
C52 C 0.39237(18) 0.83716(9) 0.56460(8) 0.0491(5) Uani 1 1 d . . . . .
H52 H 0.455357 0.814370 0.574793 0.059 Uiso 1 1 calc R U . . .
C53 C 0.35151(19) 0.87604(9) 0.60066(8) 0.0502(5) Uani 1 1 d . . . . .
H53 H 0.386461 0.879041 0.634740 0.060 Uiso 1 1 calc R U . . .
C54 C 0.25934(18) 0.91007(8) 0.58588(8) 0.0469(4) Uani 1 1 d . . . . .
C55 C 0.2079(2) 0.90621(9) 0.53525(9) 0.0554(5) Uani 1 1 d . . . . .
H55 H 0.146254 0.929827 0.525098 0.067 Uiso 1 1 calc R U . . .
C56 C 0.24892(17) 0.86682(8) 0.49958(8) 0.0468(4) Uani 1 1 d . . . . .
H56 H 0.213557 0.864098 0.465562 0.056 Uiso 1 1 calc R U . . .
C57 C 0.37957(16) 0.72799(7) 0.49465(7) 0.0386(4) Uani 1 1 d . . . . .
C58 C 0.45334(17) 0.70823(8) 0.53608(8) 0.0438(4) Uani 1 1 d . . . . .
H58 H 0.514068 0.731135 0.548842 0.053 Uiso 1 1 calc R U . . .
C59 C 0.43917(19) 0.65509(8) 0.55914(8) 0.0482(5) Uani 1 1 d . . . . .
C60 C 0.3481(2) 0.62143(8) 0.53799(9) 0.0513(5) Uani 1 1 d . . . . .
C61 C 0.27641(18) 0.63796(8) 0.49376(8) 0.0467(4) Uani 1 1 d . . . . .
C62 C 0.29327(17) 0.69248(7) 0.47419(8) 0.0418(4) Uani 1 1 d . . . . .
H62 H 0.244381 0.705367 0.446252 0.050 Uiso 1 1 calc R U . . .
C63 C 0.1848(2) 0.59810(9) 0.46728(10) 0.0617(6) Uani 1 1 d . . . . .
C64 C 0.2446(3) 0.54493(12) 0.44680(14) 0.0937(10) Uani 1 1 d . . . . .
H64A H 0.186580 0.519015 0.433056 0.141 Uiso 1 1 calc R U . . .
H64B H 0.288956 0.527540 0.475692 0.141 Uiso 1 1 calc R U . . .
H64C H 0.295819 0.554947 0.418844 0.141 Uiso 1 1 calc R U . . .
C65 C 0.0908(3) 0.58132(14) 0.50632(15) 0.0959(10) Uani 1 1 d . . . . .
H65A H 0.032602 0.558638 0.487953 0.144 Uiso 1 1 calc R U . . .
H65B H 0.054937 0.614642 0.519983 0.144 Uiso 1 1 calc R U . . .
H65C H 0.125917 0.560196 0.535459 0.144 Uiso 1 1 calc R U . . .
C66 C 0.1218(3) 0.62622(12) 0.41905(14) 0.1010(12) Uani 1 1 d . . . . .
H66A H 0.064985 0.600681 0.403570 0.151 Uiso 1 1 calc R U . . .
H66B H 0.177513 0.635768 0.392847 0.151 Uiso 1 1 calc R U . . .
H66C H 0.083404 0.659807 0.430543 0.151 Uiso 1 1 calc R U . . .
C67 C 0.5196(2) 0.63694(10) 0.60726(10) 0.0646(6) Uani 1 1 d . . . . .
C68 C 0.5761(4) 0.57926(15) 0.59669(16) 0.1140(13) Uani 1 1 d . . . . .
H68A H 0.629056 0.569833 0.626025 0.171 Uiso 1 1 calc R U . . .
H68B H 0.618025 0.581035 0.564232 0.171 Uiso 1 1 calc R U . . .
H68C H 0.516426 0.550988 0.593234 0.171 Uiso 1 1 calc R U . . .
C69 C 0.4500(4) 0.6344(2) 0.65754(12) 0.1214(14) Uani 1 1 d . . . . .
H69A H 0.501657 0.626958 0.687864 0.182 Uiso 1 1 calc R U . . .
H69B H 0.392980 0.604912 0.654091 0.182 Uiso 1 1 calc R U . . .
H69C H 0.411358 0.669808 0.662495 0.182 Uiso 1 1 calc R U . . .
C70 C 0.6187(3) 0.67895(16) 0.61774(17) 0.1169(15) Uani 1 1 d . . . . .
H70A H 0.671910 0.664331 0.644921 0.175 Uiso 1 1 calc R U . . .
H70B H 0.587213 0.714094 0.629511 0.175 Uiso 1 1 calc R U . . .
H70C H 0.659419 0.684830 0.585358 0.175 Uiso 1 1 calc R U . . .
C71 C 0.1340(12) 0.4915(4) 0.6532(4) 0.335(7) Uani 1 1 d . . . . .
H71A H 0.185326 0.460276 0.647602 0.502 Uiso 1 1 calc R U . . .
H71B H 0.080037 0.495018 0.623017 0.502 Uiso 1 1 calc R U . . .
H71C H 0.091779 0.485318 0.685025 0.502 Uiso 1 1 calc R U . . .
C3 C 1.2709(3) 0.7945(2) 0.75136(17) 0.1164(14) Uani 1 1 d . . . . .
H3 H 1.344440 0.788012 0.738172 0.140 Uiso 1 1 calc R U . . .
C4 C 1.2114(4) 0.84273(19) 0.73773(15) 0.1138(14) Uani 1 1 d . . . . .
H4 H 1.245854 0.868997 0.715699 0.137 Uiso 1 1 calc R U . . .
C5 C 1.1035(4) 0.85302(13) 0.75566(13) 0.0940(11) Uani 1 1 d . . . . .
H5 H 1.064342 0.885861 0.745473 0.113 Uiso 1 1 calc R U . . .
C6 C 1.0508(2) 0.81467(10) 0.78925(10) 0.0674(7) Uani 1 1 d . . . . .
H6 H 0.976970 0.821474 0.801933 0.081 Uiso 1 1 calc R U . . .
C7 C 1.13105(19) 0.58906(10) 0.80099(9) 0.0550(5) Uani 1 1 d . . . . .
C8 C 1.07349(18) 0.57318(9) 0.84995(8) 0.0500(5) Uani 1 1 d . . . . .
C9 C 0.98789(17) 0.61235(8) 0.85983(7) 0.0427(4) Uani 1 1 d . . . . .
C10 C 0.98939(16) 0.65651(8) 0.81646(7) 0.0405(4) Uani 1 1 d . . . . .
C11 C 0.9205(2) 0.60899(10) 0.90451(8) 0.0515(5) Uani 1 1 d . . . . .
H7 H 0.859(2) 0.6373(10) 0.9118(10) 0.062 Uiso 1 1 d . U . . .
C12 C 0.9423(2) 0.56404(11) 0.93885(9) 0.0617(6) Uani 1 1 d . . . . .
H12 H 0.898671 0.560384 0.969246 0.074 Uiso 1 1 calc R U . . .
O4 O 1.21071(17) 0.56805(9) 0.77837(8) 0.0814(5) Uani 1 1 d . . . . .
O5 O 0.8236(3) 0.83788(10) 0.62954(8) 0.1047(8) Uani 1 1 d . . . . .
H1B H 0.844(4) 0.826(2) 0.601(2) 0.157 Uiso 1 1 d . U . . .
O6 O 0.46000(16) 0.75846(8) 0.35840(7) 0.0740(5) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 S1 1.4400(17) . ?
Cl1 C19 1.750(2) . ?
Cl2 C54 1.743(2) . ?
S1 O2 1.4336(18) . ?
S1 C1 1.764(2) . ?
S1 C10 1.8725(19) . ?
S2 O6 1.4303(18) . ?
S2 O7 1.4386(18) . ?
S2 C36 1.764(2) . ?
S2 C42 1.857(2) . ?
O8 C43 1.197(3) . ?
O9 C43 1.380(3) . ?
O9 C42 1.444(2) . ?
O10 C60 1.389(2) . ?
O11 C71 1.669(11) . ?
C1 C6 1.382(3) . ?
C1 C2 1.386(4) . ?
O3 C7 1.387(3) . ?
O3 C10 1.444(2) . ?
C2 C3 1.386(4) . ?
C13 C14 1.379(4) . ?
C13 C12 1.387(4) . ?
C14 C8 1.396(3) . ?
C15 C22 1.528(2) . ?
C15 C16 1.531(2) . ?
C15 C10 1.536(3) . ?
C16 C21 1.384(3) . ?
C16 C17 1.387(3) . ?
C17 C18 1.395(3) . ?
C18 C19 1.359(4) . ?
C19 C20 1.363(4) . ?
C20 C21 1.387(3) . ?
C22 C27 1.386(3) . ?
C22 C23 1.388(3) . ?
C23 C24 1.395(3) . ?
C24 C25 1.404(3) . ?
C24 C32 1.547(3) . ?
C25 O5 1.386(3) . ?
C25 C26 1.399(3) . ?
C26 C27 1.402(3) . ?
C26 C28 1.543(3) . ?
C28 C29 1.525(4) . ?
C28 C31 1.530(5) . ?
C28 C30 1.539(4) . ?
C32 C33 1.520(4) . ?
C32 C34 1.528(4) . ?
C32 C35 1.550(5) . ?
C36 C37 1.381(3) . ?
C36 C41 1.385(3) . ?
C37 C38 1.390(4) . ?
C38 C39 1.374(6) . ?
C39 C40 1.361(5) . ?
C40 C41 1.385(4) . ?
C42 C45 1.513(3) . ?
C42 C50 1.550(3) . ?
C43 C44 1.472(3) . ?
C44 C45 1.375(3) . ?
C44 C49 1.394(3) . ?
C45 C46 1.385(3) . ?
C46 C47 1.390(3) . ?
C47 C48 1.393(4) . ?
C48 C49 1.379(4) . ?
C50 C57 1.525(2) . ?
C50 C51 1.532(3) . ?
C51 C56 1.386(3) . ?
C51 C52 1.393(3) . ?
C52 C53 1.384(3) . ?
C53 C54 1.369(3) . ?
C54 C55 1.378(3) . ?
C55 C56 1.387(3) . ?
C57 C62 1.383(3) . ?
C57 C58 1.393(3) . ?
C58 C59 1.399(3) . ?
C59 C60 1.402(3) . ?
C59 C67 1.549(3) . ?
C60 C61 1.408(3) . ?
C61 C62 1.400(3) . ?
C61 C63 1.544(3) . ?
C63 C66 1.534(4) . ?
C63 C64 1.534(4) . ?
C63 C65 1.535(4) . ?
C67 C69 1.516(4) . ?
C67 C70 1.527(4) . ?
C67 C68 1.542(4) . ?
C3 C4 1.369(6) . ?
C4 C5 1.355(6) . ?
C5 C6 1.392(4) . ?
C7 O4 1.201(3) . ?
C7 C8 1.462(3) . ?
C8 C9 1.381(3) . ?
C9 C11 1.385(3) . ?
C9 C10 1.509(3) . ?
C11 C12 1.386(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 S1 O1 119.83(12) . . ?
O2 S1 C1 109.64(12) . . ?
O1 S1 C1 106.54(11) . . ?
O2 S1 C10 106.11(9) . . ?
O1 S1 C10 104.38(10) . . ?
C1 S1 C10 110.04(9) . . ?
O6 S2 O7 119.69(12) . . ?
O6 S2 C36 109.43(12) . . ?
O7 S2 C36 106.91(11) . . ?
O6 S2 C42 105.57(9) . . ?
O7 S2 C42 104.70(10) . . ?
C36 S2 C42 110.29(9) . . ?
C43 O9 C42 110.56(15) . . ?
C6 C1 C2 121.8(2) . . ?
C6 C1 S1 119.7(2) . . ?
C2 C1 S1 118.2(2) . . ?
C7 O3 C10 110.31(15) . . ?
C1 C2 C3 118.3(3) . . ?
C14 C13 C12 121.6(2) . . ?
C13 C14 C8 117.0(2) . . ?
C22 C15 C16 112.10(14) . . ?
C22 C15 C10 116.04(15) . . ?
C16 C15 C10 112.09(15) . . ?
C21 C16 C17 117.39(19) . . ?
C21 C16 C15 118.80(18) . . ?
C17 C16 C15 123.75(18) . . ?
C16 C17 C18 121.2(2) . . ?
C19 C18 C17 119.5(2) . . ?
C18 C19 C20 120.8(2) . . ?
C18 C19 Cl1 119.6(2) . . ?
C20 C19 Cl1 119.6(2) . . ?
C19 C20 C21 119.7(2) . . ?
C16 C21 C20 121.4(2) . . ?
C27 C22 C23 118.78(17) . . ?
C27 C22 C15 123.35(17) . . ?
C23 C22 C15 117.84(16) . . ?
C22 C23 C24 122.48(19) . . ?
C23 C24 C25 116.7(2) . . ?
C23 C24 C32 120.4(2) . . ?
C25 C24 C32 122.9(2) . . ?
O5 C25 C26 121.9(2) . . ?
O5 C25 C24 115.0(2) . . ?
C26 C25 C24 123.00(19) . . ?
C25 C26 C27 117.13(19) . . ?
C25 C26 C28 122.9(2) . . ?
C27 C26 C28 120.0(2) . . ?
C22 C27 C26 121.8(2) . . ?
C29 C28 C31 107.2(3) . . ?
C29 C28 C30 109.9(3) . . ?
C31 C28 C30 106.3(3) . . ?
C29 C28 C26 111.0(2) . . ?
C31 C28 C26 111.6(2) . . ?
C30 C28 C26 110.7(2) . . ?
C33 C32 C34 108.3(3) . . ?
C33 C32 C24 112.0(2) . . ?
C34 C32 C24 110.7(2) . . ?
C33 C32 C35 106.7(3) . . ?
C34 C32 C35 109.7(3) . . ?
C24 C32 C35 109.4(3) . . ?
C37 C36 C41 121.7(2) . . ?
C37 C36 S2 118.68(19) . . ?
C41 C36 S2 119.35(19) . . ?
C36 C37 C38 117.9(3) . . ?
C39 C38 C37 120.7(3) . . ?
C40 C39 C38 120.7(3) . . ?
C39 C40 C41 120.2(3) . . ?
C36 C41 C40 118.8(3) . . ?
O9 C42 C45 104.46(15) . . ?
O9 C42 C50 113.39(14) . . ?
C45 C42 C50 111.83(15) . . ?
O9 C42 S2 105.55(12) . . ?
C45 C42 S2 105.59(12) . . ?
C50 C42 S2 115.13(13) . . ?
O8 C43 O9 120.8(2) . . ?
O8 C43 C44 131.2(2) . . ?
O9 C43 C44 107.96(18) . . ?
C45 C44 C49 121.5(2) . . ?
C45 C44 C43 108.61(18) . . ?
C49 C44 C43 129.9(2) . . ?
C44 C45 C46 121.48(19) . . ?
C44 C45 C42 108.27(17) . . ?
C46 C45 C42 130.23(18) . . ?
C45 C46 C47 117.1(2) . . ?
C46 C47 C48 121.6(2) . . ?
C49 C48 C47 120.8(2) . . ?
C48 C49 C44 117.5(2) . . ?
C57 C50 C51 112.36(14) . . ?
C57 C50 C42 117.24(15) . . ?
C51 C50 C42 109.42(14) . . ?
C56 C51 C52 117.37(18) . . ?
C56 C51 C50 120.40(16) . . ?
C52 C51 C50 122.24(16) . . ?
C53 C52 C51 121.52(18) . . ?
C54 C53 C52 119.65(19) . . ?
C53 C54 C55 120.44(19) . . ?
C53 C54 Cl2 118.51(16) . . ?
C55 C54 Cl2 121.05(16) . . ?
C54 C55 C56 119.45(19) . . ?
C51 C56 C55 121.56(19) . . ?
C62 C57 C58 118.36(16) . . ?
C62 C57 C50 118.40(16) . . ?
C58 C57 C50 123.12(16) . . ?
C57 C58 C59 122.21(18) . . ?
C58 C59 C60 117.09(18) . . ?
C58 C59 C67 119.71(19) . . ?
C60 C59 C67 123.15(18) . . ?
O10 C60 C59 120.93(18) . . ?
O10 C60 C61 116.32(19) . . ?
C59 C60 C61 122.73(17) . . ?
C62 C61 C60 116.62(18) . . ?
C62 C61 C63 121.18(18) . . ?
C60 C61 C63 122.19(17) . . ?
C57 C62 C61 122.75(17) . . ?
C66 C63 C64 107.4(3) . . ?
C66 C63 C65 107.0(3) . . ?
C64 C63 C65 109.5(2) . . ?
C66 C63 C61 111.24(18) . . ?
C64 C63 C61 110.0(2) . . ?
C65 C63 C61 111.7(2) . . ?
C69 C67 C70 107.2(3) . . ?
C69 C67 C68 110.2(3) . . ?
C70 C67 C68 107.1(3) . . ?
C69 C67 C59 109.7(2) . . ?
C70 C67 C59 111.6(2) . . ?
C68 C67 C59 110.8(2) . . ?
C4 C3 C2 120.0(4) . . ?
C5 C4 C3 121.4(3) . . ?
C4 C5 C6 120.3(3) . . ?
C1 C6 C5 118.1(3) . . ?
O4 C7 O3 120.5(2) . . ?
O4 C7 C8 131.5(2) . . ?
O3 C7 C8 107.95(18) . . ?
C9 C8 C14 121.1(2) . . ?
C9 C8 C7 108.86(18) . . ?
C14 C8 C7 130.0(2) . . ?
C8 C9 C11 121.89(19) . . ?
C8 C9 C10 108.13(17) . . ?
C11 C9 C10 129.92(19) . . ?
O3 C10 C9 104.60(15) . . ?
O3 C10 C15 114.27(14) . . ?
C9 C10 C15 114.19(15) . . ?
O3 C10 S1 105.10(12) . . ?
C9 C10 S1 104.08(12) . . ?
C15 C10 S1 113.51(13) . . ?
C9 C11 C12 116.8(2) . . ?
C11 C12 C13 121.6(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
O2 S1 C1 C6 -12.6(2) . . . . ?
O1 S1 C1 C6 -143.67(18) . . . . ?
C10 S1 C1 C6 103.74(19) . . . . ?
O2 S1 C1 C2 161.2(2) . . . . ?
O1 S1 C1 C2 30.1(2) . . . . ?
C10 S1 C1 C2 -82.4(2) . . . . ?
C6 C1 C2 C3 -0.3(4) . . . . ?
S1 C1 C2 C3 -174.0(3) . . . . ?
C12 C13 C14 C8 0.3(4) . . . . ?
C22 C15 C16 C21 -105.7(2) . . . . ?
C10 C15 C16 C21 121.79(19) . . . . ?
C22 C15 C16 C17 71.4(2) . . . . ?
C10 C15 C16 C17 -61.2(2) . . . . ?
C21 C16 C17 C18 -0.4(3) . . . . ?
C15 C16 C17 C18 -177.5(2) . . . . ?
C16 C17 C18 C19 0.7(4) . . . . ?
C17 C18 C19 C20 -0.3(4) . . . . ?
C17 C18 C19 Cl1 178.2(2) . . . . ?
C18 C19 C20 C21 -0.4(4) . . . . ?
Cl1 C19 C20 C21 -178.92(19) . . . . ?
C17 C16 C21 C20 -0.3(3) . . . . ?
C15 C16 C21 C20 177.0(2) . . . . ?
C19 C20 C21 C16 0.7(4) . . . . ?
C16 C15 C22 C27 -70.6(2) . . . . ?
C10 C15 C22 C27 60.0(2) . . . . ?
C16 C15 C22 C23 107.37(19) . . . . ?
C10 C15 C22 C23 -122.08(18) . . . . ?
C27 C22 C23 C24 0.5(3) . . . . ?
C15 C22 C23 C24 -177.48(17) . . . . ?
C22 C23 C24 C25 2.1(3) . . . . ?
C22 C23 C24 C32 -177.5(2) . . . . ?
C23 C24 C25 O5 177.6(2) . . . . ?
C32 C24 C25 O5 -2.8(3) . . . . ?
C23 C24 C25 C26 -4.2(3) . . . . ?
C32 C24 C25 C26 175.4(2) . . . . ?
O5 C25 C26 C27 -178.4(2) . . . . ?
C24 C25 C26 C27 3.5(3) . . . . ?
O5 C25 C26 C28 1.9(4) . . . . ?
C24 C25 C26 C28 -176.2(2) . . . . ?
C23 C22 C27 C26 -1.3(3) . . . . ?
C15 C22 C27 C26 176.64(17) . . . . ?
C25 C26 C27 C22 -0.7(3) . . . . ?
C28 C26 C27 C22 179.05(19) . . . . ?
C25 C26 C28 C29 -68.5(3) . . . . ?
C27 C26 C28 C29 111.7(3) . . . . ?
C25 C26 C28 C31 171.9(3) . . . . ?
C27 C26 C28 C31 -7.8(3) . . . . ?
C25 C26 C28 C30 53.8(4) . . . . ?
C27 C26 C28 C30 -126.0(3) . . . . ?
C23 C24 C32 C33 4.5(3) . . . . ?
C25 C24 C32 C33 -175.1(3) . . . . ?
C23 C24 C32 C34 -116.4(3) . . . . ?
C25 C24 C32 C34 64.0(4) . . . . ?
C23 C24 C32 C35 122.6(3) . . . . ?
C25 C24 C32 C35 -57.0(3) . . . . ?
O6 S2 C36 C37 159.7(2) . . . . ?
O7 S2 C36 C37 28.7(2) . . . . ?
C42 S2 C36 C37 -84.6(2) . . . . ?
O6 S2 C36 C41 -14.7(2) . . . . ?
O7 S2 C36 C41 -145.7(2) . . . . ?
C42 S2 C36 C41 101.0(2) . . . . ?
C41 C36 C37 C38 -1.9(4) . . . . ?
S2 C36 C37 C38 -176.2(2) . . . . ?
C36 C37 C38 C39 1.1(5) . . . . ?
C37 C38 C39 C40 0.1(6) . . . . ?
C38 C39 C40 C41 -0.4(6) . . . . ?
C37 C36 C41 C40 1.5(4) . . . . ?
S2 C36 C41 C40 175.8(2) . . . . ?
C39 C40 C41 C36 -0.3(5) . . . . ?
C43 O9 C42 C45 -1.8(2) . . . . ?
C43 O9 C42 C50 -123.79(18) . . . . ?
C43 O9 C42 S2 109.29(16) . . . . ?
O6 S2 C42 O9 173.82(13) . . . . ?
O7 S2 C42 O9 -58.97(14) . . . . ?
C36 S2 C42 O9 55.71(15) . . . . ?
O6 S2 C42 C45 -75.90(15) . . . . ?
O7 S2 C42 C45 51.31(15) . . . . ?
C36 S2 C42 C45 165.99(13) . . . . ?
O6 S2 C42 C50 47.97(16) . . . . ?
O7 S2 C42 C50 175.18(14) . . . . ?
C36 S2 C42 C50 -70.14(16) . . . . ?
C42 O9 C43 O8 -176.1(2) . . . . ?
C42 O9 C43 C44 3.5(2) . . . . ?
O8 C43 C44 C45 175.6(3) . . . . ?
O9 C43 C44 C45 -3.9(3) . . . . ?
O8 C43 C44 C49 -5.5(5) . . . . ?
O9 C43 C44 C49 174.9(3) . . . . ?
C49 C44 C45 C46 2.1(3) . . . . ?
C43 C44 C45 C46 -178.98(19) . . . . ?
C49 C44 C45 C42 -176.2(2) . . . . ?
C43 C44 C45 C42 2.7(2) . . . . ?
O9 C42 C45 C44 -0.7(2) . . . . ?
C50 C42 C45 C44 122.34(18) . . . . ?
S2 C42 C45 C44 -111.74(16) . . . . ?
O9 C42 C45 C46 -178.8(2) . . . . ?
C50 C42 C45 C46 -55.8(3) . . . . ?
S2 C42 C45 C46 70.2(2) . . . . ?
C44 C45 C46 C47 -1.7(3) . . . . ?
C42 C45 C46 C47 176.2(2) . . . . ?
C45 C46 C47 C48 0.1(4) . . . . ?
C46 C47 C48 C49 1.1(4) . . . . ?
C47 C48 C49 C44 -0.8(4) . . . . ?
C45 C44 C49 C48 -0.8(4) . . . . ?
C43 C44 C49 C48 -179.5(3) . . . . ?
O9 C42 C50 C57 -63.6(2) . . . . ?
C45 C42 C50 C57 178.57(16) . . . . ?
S2 C42 C50 C57 58.07(19) . . . . ?
O9 C42 C50 C51 65.80(18) . . . . ?
C45 C42 C50 C51 -51.99(19) . . . . ?
S2 C42 C50 C51 -172.49(11) . . . . ?
C57 C50 C51 C56 -122.14(18) . . . . ?
C42 C50 C51 C56 105.81(19) . . . . ?
C57 C50 C51 C52 58.1(2) . . . . ?
C42 C50 C51 C52 -74.0(2) . . . . ?
C56 C51 C52 C53 1.0(3) . . . . ?
C50 C51 C52 C53 -179.20(18) . . . . ?
C51 C52 C53 C54 -0.5(3) . . . . ?
C52 C53 C54 C55 -0.6(3) . . . . ?
C52 C53 C54 Cl2 179.23(17) . . . . ?
C53 C54 C55 C56 1.2(3) . . . . ?
Cl2 C54 C55 C56 -178.72(17) . . . . ?
C52 C51 C56 C55 -0.5(3) . . . . ?
C50 C51 C56 C55 179.73(19) . . . . ?
C54 C55 C56 C51 -0.6(3) . . . . ?
C51 C50 C57 C62 106.14(19) . . . . ?
C42 C50 C57 C62 -125.82(19) . . . . ?
C51 C50 C57 C58 -69.8(2) . . . . ?
C42 C50 C57 C58 58.2(2) . . . . ?
C62 C57 C58 C59 -3.2(3) . . . . ?
C50 C57 C58 C59 172.73(18) . . . . ?
C57 C58 C59 C60 1.3(3) . . . . ?
C57 C58 C59 C67 -176.5(2) . . . . ?
C58 C59 C60 O10 -178.1(2) . . . . ?
C67 C59 C60 O10 -0.5(3) . . . . ?
C58 C59 C60 C61 3.2(3) . . . . ?
C67 C59 C60 C61 -179.1(2) . . . . ?
O10 C60 C61 C62 175.8(2) . . . . ?
C59 C60 C61 C62 -5.5(3) . . . . ?
O10 C60 C61 C63 -5.1(3) . . . . ?
C59 C60 C61 C63 173.6(2) . . . . ?
C58 C57 C62 C61 0.7(3) . . . . ?
C50 C57 C62 C61 -175.42(18) . . . . ?
C60 C61 C62 C57 3.5(3) . . . . ?
C63 C61 C62 C57 -175.7(2) . . . . ?
C62 C61 C63 C66 0.8(3) . . . . ?
C60 C61 C63 C66 -178.3(3) . . . . ?
C62 C61 C63 C64 119.6(2) . . . . ?
C60 C61 C63 C64 -59.5(3) . . . . ?
C62 C61 C63 C65 -118.6(3) . . . . ?
C60 C61 C63 C65 62.3(3) . . . . ?
C58 C59 C67 C69 110.3(3) . . . . ?
C60 C59 C67 C69 -67.4(3) . . . . ?
C58 C59 C67 C70 -8.5(4) . . . . ?
C60 C59 C67 C70 173.9(3) . . . . ?
C58 C59 C67 C68 -127.8(3) . . . . ?
C60 C59 C67 C68 54.6(3) . . . . ?
C1 C2 C3 C4 0.7(6) . . . . ?
C2 C3 C4 C5 -1.0(6) . . . . ?
C3 C4 C5 C6 0.8(6) . . . . ?
C2 C1 C6 C5 0.1(4) . . . . ?
S1 C1 C6 C5 173.7(2) . . . . ?
C4 C5 C6 C1 -0.4(4) . . . . ?
C10 O3 C7 O4 -176.4(2) . . . . ?
C10 O3 C7 C8 3.6(2) . . . . ?
C13 C14 C8 C9 -0.7(3) . . . . ?
C13 C14 C8 C7 178.3(2) . . . . ?
O4 C7 C8 C9 178.3(3) . . . . ?
O3 C7 C8 C9 -1.6(2) . . . . ?
O4 C7 C8 C14 -0.8(4) . . . . ?
O3 C7 C8 C14 179.3(2) . . . . ?
C14 C8 C9 C11 0.8(3) . . . . ?
C7 C8 C9 C11 -178.36(19) . . . . ?
C14 C8 C9 C10 178.29(19) . . . . ?
C7 C8 C9 C10 -0.9(2) . . . . ?
C7 O3 C10 C9 -4.0(2) . . . . ?
C7 O3 C10 C15 -129.58(17) . . . . ?
C7 O3 C10 S1 105.32(15) . . . . ?
C8 C9 C10 O3 2.9(2) . . . . ?
C11 C9 C10 O3 -179.87(19) . . . . ?
C8 C9 C10 C15 128.57(18) . . . . ?
C11 C9 C10 C15 -54.2(3) . . . . ?
C8 C9 C10 S1 -107.12(15) . . . . ?
C11 C9 C10 S1 70.1(2) . . . . ?
C22 C15 C10 O3 -61.1(2) . . . . ?
C16 C15 C10 O3 69.44(19) . . . . ?
C22 C15 C10 C9 178.51(16) . . . . ?
C16 C15 C10 C9 -50.9(2) . . . . ?
C22 C15 C10 S1 59.40(18) . . . . ?
C16 C15 C10 S1 -170.04(12) . . . . ?
O2 S1 C10 O3 167.76(12) . . . . ?
O1 S1 C10 O3 -64.76(14) . . . . ?
C1 S1 C10 O3 49.22(15) . . . . ?
O2 S1 C10 C9 -82.56(15) . . . . ?
O1 S1 C10 C9 44.92(15) . . . . ?
C1 S1 C10 C9 158.90(14) . . . . ?
O2 S1 C10 C15 42.18(15) . . . . ?
O1 S1 C10 C15 169.66(13) . . . . ?
C1 S1 C10 C15 -76.36(16) . . . . ?
C8 C9 C11 C12 -0.5(3) . . . . ?
C10 C9 C11 C12 -177.3(2) . . . . ?
C9 C11 C12 C13 0.1(3) . . . . ?
C14 C13 C12 C11 0.0(4) . . . . ?

_refine_diff_density_max         0.694
_refine_diff_density_min         -0.553
_refine_diff_density_rms         0.045

