# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2020

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

data_KA959_0m
_database_code_depnum_ccdc_archive 'CCDC 2020969'
loop_
_audit_author_name
_audit_author_address
'Jagadeesh Babu Nanubolu'
;CSIR Indian Institute of Chemical Technology
India
;
_audit_update_record             
;
2020-08-03 deposited with the CCDC.	2020-09-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        
"Methyl 4''-(tert-butyl)-6'-(methylthio)-[1,1':3',1''-terphenyl]-4'-carboxylate"
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C25 H26 O2 S'
_chemical_formula_sum            'C25 H26 O2 S'
_chemical_formula_weight         390.52

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   10.361(5)
_cell_length_b                   22.362(10)
_cell_length_c                   10.254(4)
_cell_angle_alpha                90
_cell_angle_beta                 113.650(8)
_cell_angle_gamma                90
_cell_volume                     2176.3(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9913
_cell_measurement_theta_min      5.418
_cell_measurement_theta_max      60.126

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.192
_exptl_crystal_F_000             832
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.340
_exptl_crystal_size_mid          0.320
_exptl_crystal_size_min          0.270
_exptl_absorpt_coefficient_mu    0.166
_shelx_estimated_absorpt_T_min   0.946
_shelx_estimated_absorpt_T_max   0.957
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6329
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   microfocus
_diffrn_measurement_device_type  'Bruker D8 QUEST PHOTON-100'
_diffrn_measurement_method       'ω and φ'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            21937
_diffrn_reflns_av_unetI/netI     0.0373
_diffrn_reflns_av_R_equivalents  0.0427
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.331
_diffrn_reflns_theta_max         25.998
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             4275
_reflns_number_gt                3395
_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       'APEX3 (Bruker, 2016)'
_computing_cell_refinement       'SAINT (Bruker, 2016)'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_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)+(0.0476P)²+1.0570P] 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         4275
_refine_ls_number_parameters     289
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.0649
_refine_ls_R_factor_gt           0.0505
_refine_ls_wR_factor_ref         0.1328
_refine_ls_wR_factor_gt          0.1221
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_restrained_S_all      1.053
_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 0.45611(7) 0.72487(2) 0.28654(7) 0.0652(2) Uani 1 1 d . . . . .
O1 O 0.8281(2) 0.64243(7) 0.80142(18) 0.0780(5) Uani 1 1 d . . . . .
C1 C 0.6178(2) 0.65310(8) 0.5145(2) 0.0433(4) Uani 1 1 d . . . . .
H1 H 0.631000 0.686984 0.570976 0.052 Uiso 1 1 calc R U . . .
O2 O 0.74045(19) 0.55129(7) 0.79373(16) 0.0657(5) Uani 1 1 d . . . . .
C2 C 0.5323(2) 0.65698(8) 0.3702(2) 0.0422(4) Uani 1 1 d . . . . .
C3 C 0.5090(2) 0.60506(8) 0.2867(2) 0.0415(4) Uani 1 1 d . . . . .
C4 C 0.5806(2) 0.55337(8) 0.3504(2) 0.0427(4) Uani 1 1 d . . . . .
H4 H 0.567333 0.519461 0.293971 0.051 Uiso 1 1 calc R U . . .
C5 C 0.67091(19) 0.54910(8) 0.4931(2) 0.0393(4) Uani 1 1 d . . . . .
C6 C 0.68424(19) 0.60031(8) 0.5770(2) 0.0404(4) Uani 1 1 d . . . . .
C7 C 0.5560(4) 0.77994(11) 0.4116(3) 0.1049(12) Uani 1 1 d . . . . .
H7A H 0.534712 0.818777 0.368318 0.157 Uiso 1 1 calc R U . . .
H7B H 0.654654 0.771847 0.440910 0.157 Uiso 1 1 calc R U . . .
H7C H 0.532477 0.778894 0.493120 0.157 Uiso 1 1 calc R U . . .
C8 C 0.4153(2) 0.60372(8) 0.1326(2) 0.0473(5) Uani 1 1 d . . . . .
C9 C 0.2763(3) 0.62243(11) 0.0827(3) 0.0670(6) Uani 1 1 d . . . . .
H9 H 0.239753 0.636876 0.145921 0.080 Uiso 1 1 calc R U . . .
C10 C 0.1915(3) 0.61958(13) -0.0619(3) 0.0876(9) Uani 1 1 d . . . . .
H10 H 0.098167 0.632088 -0.094871 0.105 Uiso 1 1 calc R U . . .
C11 C 0.2434(4) 0.59863(13) -0.1563(3) 0.0908(10) Uani 1 1 d . . . . .
H11 H 0.186049 0.597258 -0.253015 0.109 Uiso 1 1 calc R U . . .
C12 C 0.3807(4) 0.57962(11) -0.1079(3) 0.0797(8) Uani 1 1 d . . . . .
H12 H 0.416289 0.565267 -0.171939 0.096 Uiso 1 1 calc R U . . .
C13 C 0.4661(3) 0.58172(9) 0.0357(2) 0.0596(6) Uani 1 1 d . . . . .
H13 H 0.558677 0.568270 0.067781 0.072 Uiso 1 1 calc R U . . .
C14 C 0.7617(2) 0.60106(9) 0.7348(2) 0.0475(5) Uani 1 1 d . . . . .
C15 C 0.8140(4) 0.54647(13) 0.9463(3) 0.0851(9) Uani 1 1 d . . . . .
H15A H 0.793844 0.508388 0.977171 0.128 Uiso 1 1 calc R U . . .
H15B H 0.783428 0.577847 0.991258 0.128 Uiso 1 1 calc R U . . .
H15C H 0.913543 0.549971 0.972061 0.128 Uiso 1 1 calc R U . . .
C16 C 0.75333(19) 0.49311(8) 0.54336(19) 0.0387(4) Uani 1 1 d . . . . .
C17 C 0.6894(2) 0.43759(8) 0.5078(2) 0.0434(4) Uani 1 1 d . . . . .
H17 H 0.592021 0.435394 0.459518 0.052 Uiso 1 1 calc R U . . .
C18 C 0.7671(2) 0.38554(8) 0.5424(2) 0.0463(5) Uani 1 1 d . . . . .
H18 H 0.720432 0.349057 0.517751 0.056 Uiso 1 1 calc R U . . .
C19 C 0.9129(2) 0.38591(8) 0.61296(19) 0.0421(4) Uani 1 1 d . . . . .
C20 C 0.9760(2) 0.44177(9) 0.6503(2) 0.0518(5) Uani 1 1 d . . . . .
H20 H 1.073316 0.443982 0.699503 0.062 Uiso 1 1 calc R U . . .
C21 C 0.8986(2) 0.49401(9) 0.6164(2) 0.0504(5) Uani 1 1 d . . . . .
H21 H 0.944820 0.530514 0.643035 0.060 Uiso 1 1 calc R U . . .
C22 C 0.9979(2) 0.32791(9) 0.6434(2) 0.0513(5) Uani 1 1 d . . . . .
C23 C 0.9766(9) 0.2969(3) 0.5088(6) 0.108(3) Uani 0.577(7) 1 d . U P A 1
H23A H 0.879948 0.284656 0.462232 0.162 Uiso 0.577(7) 1 calc R U P A 1
H23B H 1.036469 0.262312 0.529147 0.162 Uiso 0.577(7) 1 calc R U P A 1
H23C H 0.999517 0.323489 0.447812 0.162 Uiso 0.577(7) 1 calc R U P A 1
C24 C 0.9671(8) 0.2917(3) 0.7503(9) 0.103(3) Uani 0.577(7) 1 d . U P A 1
H24A H 0.870388 0.279111 0.709686 0.155 Uiso 0.577(7) 1 calc R U P A 1
H24B H 0.983893 0.315517 0.833362 0.155 Uiso 0.577(7) 1 calc R U P A 1
H24C H 1.027235 0.257168 0.776288 0.155 Uiso 0.577(7) 1 calc R U P A 1
C25 C 1.1637(5) 0.3413(2) 0.7167(7) 0.0848(19) Uani 0.577(7) 1 d . U P A 1
H25A H 1.214886 0.304439 0.731057 0.127 Uiso 0.577(7) 1 calc R U P A 1
H25B H 1.185846 0.360562 0.806867 0.127 Uiso 0.577(7) 1 calc R U P A 1
H25C H 1.189515 0.367057 0.656173 0.127 Uiso 0.577(7) 1 calc R U P A 1
C23D C 0.9001(8) 0.2710(2) 0.6042(14) 0.104(4) Uani 0.423(7) 1 d . U P A 2
H23D H 0.836663 0.272844 0.505648 0.155 Uiso 0.423(7) 1 calc R U P A 2
H23E H 0.846960 0.269892 0.662264 0.155 Uiso 0.423(7) 1 calc R U P A 2
H23F H 0.957009 0.235664 0.620693 0.155 Uiso 0.423(7) 1 calc R U P A 2
C24D C 1.0961(12) 0.3233(4) 0.7945(9) 0.118(5) Uani 0.423(7) 1 d . U P A 2
H24D H 1.162685 0.291853 0.805358 0.177 Uiso 0.423(7) 1 calc R U P A 2
H24E H 1.044062 0.314608 0.851384 0.177 Uiso 0.423(7) 1 calc R U P A 2
H24F H 1.145379 0.360500 0.824897 0.177 Uiso 0.423(7) 1 calc R U P A 2
C25D C 1.0799(11) 0.3272(4) 0.5508(12) 0.101(3) Uani 0.423(7) 1 d . U P A 2
H25D H 1.016232 0.331917 0.452949 0.151 Uiso 0.423(7) 1 calc R U P A 2
H25E H 1.128736 0.289775 0.562456 0.151 Uiso 0.423(7) 1 calc R U P A 2
H25F H 1.146788 0.359359 0.577904 0.151 Uiso 0.423(7) 1 calc R U P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C2 1.767(2) . ?
S1 C7 1.780(3) . ?
O1 C14 1.191(2) . ?
C1 C6 1.387(3) . ?
C1 C2 1.389(3) . ?
C1 H1 0.9300 . ?
O2 C14 1.327(3) . ?
O2 C15 1.444(3) . ?
C2 C3 1.405(3) . ?
C3 C4 1.387(3) . ?
C3 C8 1.486(3) . ?
C4 C5 1.388(3) . ?
C4 H4 0.9300 . ?
C5 C6 1.406(2) . ?
C5 C16 1.486(2) . ?
C6 C14 1.489(3) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 C9 1.386(3) . ?
C8 C13 1.388(3) . ?
C9 C10 1.389(4) . ?
C9 H9 0.9300 . ?
C10 C11 1.365(5) . ?
C10 H10 0.9300 . ?
C11 C12 1.372(5) . ?
C11 H11 0.9300 . ?
C12 C13 1.381(3) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 C17 1.386(3) . ?
C16 C21 1.387(3) . ?
C17 C18 1.378(3) . ?
C17 H17 0.9300 . ?
C18 C19 1.389(3) . ?
C18 H18 0.9300 . ?
C19 C20 1.391(3) . ?
C19 C22 1.528(3) . ?
C20 C21 1.380(3) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C22 C24D 1.477(8) . ?
C22 C23 1.480(6) . ?
C22 C24 1.497(5) . ?
C22 C25D 1.507(8) . ?
C22 C23D 1.575(7) . ?
C22 C25 1.602(6) . ?
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 . ?
C23D H23D 0.9600 . ?
C23D H23E 0.9600 . ?
C23D H23F 0.9600 . ?
C24D H24D 0.9600 . ?
C24D H24E 0.9600 . ?
C24D H24F 0.9600 . ?
C25D H25D 0.9600 . ?
C25D H25E 0.9600 . ?
C25D H25F 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 S1 C7 103.13(12) . . ?
C6 C1 C2 122.13(17) . . ?
C6 C1 H1 118.9 . . ?
C2 C1 H1 118.9 . . ?
C14 O2 C15 116.41(19) . . ?
C1 C2 C3 118.54(17) . . ?
C1 C2 S1 122.75(14) . . ?
C3 C2 S1 118.68(15) . . ?
C4 C3 C2 118.22(17) . . ?
C4 C3 C8 118.79(16) . . ?
C2 C3 C8 122.95(17) . . ?
C3 C4 C5 124.10(17) . . ?
C3 C4 H4 117.9 . . ?
C5 C4 H4 117.9 . . ?
C4 C5 C6 116.66(17) . . ?
C4 C5 C16 118.31(16) . . ?
C6 C5 C16 124.88(17) . . ?
C1 C6 C5 120.08(17) . . ?
C1 C6 C14 116.34(16) . . ?
C5 C6 C14 123.51(17) . . ?
S1 C7 H7A 109.5 . . ?
S1 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
S1 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C9 C8 C13 118.6(2) . . ?
C9 C8 C3 121.7(2) . . ?
C13 C8 C3 119.6(2) . . ?
C8 C9 C10 119.9(3) . . ?
C8 C9 H9 120.0 . . ?
C10 C9 H9 120.0 . . ?
C11 C10 C9 120.8(3) . . ?
C11 C10 H10 119.6 . . ?
C9 C10 H10 119.6 . . ?
C10 C11 C12 119.7(3) . . ?
C10 C11 H11 120.1 . . ?
C12 C11 H11 120.1 . . ?
C11 C12 C13 120.2(3) . . ?
C11 C12 H12 119.9 . . ?
C13 C12 H12 119.9 . . ?
C12 C13 C8 120.7(3) . . ?
C12 C13 H13 119.7 . . ?
C8 C13 H13 119.7 . . ?
O1 C14 O2 123.6(2) . . ?
O1 C14 C6 124.58(19) . . ?
O2 C14 C6 111.70(16) . . ?
O2 C15 H15A 109.5 . . ?
O2 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
O2 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 C21 117.12(17) . . ?
C17 C16 C5 121.07(17) . . ?
C21 C16 C5 121.55(16) . . ?
C18 C17 C16 121.41(18) . . ?
C18 C17 H17 119.3 . . ?
C16 C17 H17 119.3 . . ?
C17 C18 C19 121.99(18) . . ?
C17 C18 H18 119.0 . . ?
C19 C18 H18 119.0 . . ?
C18 C19 C20 116.26(17) . . ?
C18 C19 C22 121.26(17) . . ?
C20 C19 C22 122.46(18) . . ?
C21 C20 C19 121.95(19) . . ?
C21 C20 H20 119.0 . . ?
C19 C20 H20 119.0 . . ?
C20 C21 C16 121.25(18) . . ?
C20 C21 H21 119.4 . . ?
C16 C21 H21 119.4 . . ?
C23 C22 C24 115.6(5) . . ?
C24D C22 C25D 109.6(7) . . ?
C24D C22 C19 111.8(3) . . ?
C23 C22 C19 110.4(3) . . ?
C24 C22 C19 109.5(2) . . ?
C25D C22 C19 107.8(3) . . ?
C24D C22 C23D 108.3(6) . . ?
C25D C22 C23D 107.3(6) . . ?
C19 C22 C23D 112.0(3) . . ?
C23 C22 C25 104.9(4) . . ?
C24 C22 C25 105.1(4) . . ?
C19 C22 C25 111.0(2) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C22 C23D H23D 109.5 . . ?
C22 C23D H23E 109.5 . . ?
H23D C23D H23E 109.5 . . ?
C22 C23D H23F 109.5 . . ?
H23D C23D H23F 109.5 . . ?
H23E C23D H23F 109.5 . . ?
C22 C24D H24D 109.5 . . ?
C22 C24D H24E 109.5 . . ?
H24D C24D H24E 109.5 . . ?
C22 C24D H24F 109.5 . . ?
H24D C24D H24F 109.5 . . ?
H24E C24D H24F 109.5 . . ?
C22 C25D H25D 109.5 . . ?
C22 C25D H25E 109.5 . . ?
H25D C25D H25E 109.5 . . ?
C22 C25D H25F 109.5 . . ?
H25D C25D H25F 109.5 . . ?
H25E C25D H25F 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
C6 C1 C2 C3 2.2(3) . . . . ?
C6 C1 C2 S1 -175.77(15) . . . . ?
C7 S1 C2 C1 16.5(2) . . . . ?
C7 S1 C2 C3 -161.4(2) . . . . ?
C1 C2 C3 C4 -4.4(3) . . . . ?
S1 C2 C3 C4 173.59(14) . . . . ?
C1 C2 C3 C8 177.70(18) . . . . ?
S1 C2 C3 C8 -4.3(3) . . . . ?
C2 C3 C4 C5 2.1(3) . . . . ?
C8 C3 C4 C5 -179.99(18) . . . . ?
C3 C4 C5 C6 2.7(3) . . . . ?
C3 C4 C5 C16 -173.04(17) . . . . ?
C2 C1 C6 C5 2.7(3) . . . . ?
C2 C1 C6 C14 -174.42(18) . . . . ?
C4 C5 C6 C1 -5.0(3) . . . . ?
C16 C5 C6 C1 170.42(17) . . . . ?
C4 C5 C6 C14 171.92(18) . . . . ?
C16 C5 C6 C14 -12.7(3) . . . . ?
C4 C3 C8 C9 127.4(2) . . . . ?
C2 C3 C8 C9 -54.8(3) . . . . ?
C4 C3 C8 C13 -50.8(3) . . . . ?
C2 C3 C8 C13 127.0(2) . . . . ?
C13 C8 C9 C10 -0.7(3) . . . . ?
C3 C8 C9 C10 -179.0(2) . . . . ?
C8 C9 C10 C11 -0.2(4) . . . . ?
C9 C10 C11 C12 0.6(4) . . . . ?
C10 C11 C12 C13 -0.1(4) . . . . ?
C11 C12 C13 C8 -0.8(4) . . . . ?
C9 C8 C13 C12 1.2(3) . . . . ?
C3 C8 C13 C12 179.5(2) . . . . ?
C15 O2 C14 O1 -5.8(3) . . . . ?
C15 O2 C14 C6 178.3(2) . . . . ?
C1 C6 C14 O1 -37.9(3) . . . . ?
C5 C6 C14 O1 145.1(2) . . . . ?
C1 C6 C14 O2 137.96(18) . . . . ?
C5 C6 C14 O2 -39.0(3) . . . . ?
C4 C5 C16 C17 -47.5(2) . . . . ?
C6 C5 C16 C17 137.2(2) . . . . ?
C4 C5 C16 C21 126.5(2) . . . . ?
C6 C5 C16 C21 -48.8(3) . . . . ?
C21 C16 C17 C18 -0.6(3) . . . . ?
C5 C16 C17 C18 173.74(18) . . . . ?
C16 C17 C18 C19 -0.7(3) . . . . ?
C17 C18 C19 C20 1.7(3) . . . . ?
C17 C18 C19 C22 -176.68(18) . . . . ?
C18 C19 C20 C21 -1.4(3) . . . . ?
C22 C19 C20 C21 176.95(19) . . . . ?
C19 C20 C21 C16 0.1(3) . . . . ?
C17 C16 C21 C20 0.8(3) . . . . ?
C5 C16 C21 C20 -173.42(19) . . . . ?
C18 C19 C22 C24D -129.1(6) . . . . ?
C20 C19 C22 C24D 52.6(7) . . . . ?
C18 C19 C22 C23 60.5(5) . . . . ?
C20 C19 C22 C23 -117.7(5) . . . . ?
C18 C19 C22 C24 -68.0(5) . . . . ?
C20 C19 C22 C24 113.8(4) . . . . ?
C18 C19 C22 C25D 110.4(5) . . . . ?
C20 C19 C22 C25D -67.9(6) . . . . ?
C18 C19 C22 C23D -7.4(6) . . . . ?
C20 C19 C22 C23D 174.3(5) . . . . ?
C18 C19 C22 C25 176.4(3) . . . . ?
C20 C19 C22 C25 -1.9(4) . . . . ?

_refine_diff_density_max         0.194
_refine_diff_density_min         -0.277
_refine_diff_density_rms         0.046


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Chloroform'
