# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_test
_database_code_depnum_ccdc_archive 'CCDC 1019885'
_audit_update_record             
;
2014-08-18 deposited with the CCDC.
2016-01-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
'2,6-di(thiophen-2-yl)-s-indacene-1,5-dione-3,7-diyl diheptanoate'
_chemical_name_common            'DTID-Hep2, Form 1'
_chemical_melting_point          '449 - 451'
_chemical_formula_moiety         ?
_chemical_formula_sum            'C60 H40 N O S'
_chemical_formula_weight         822.99

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'
N N 0.0061 0.0033 '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                   17.656(6)
_cell_length_b                   5.5064(19)
_cell_length_c                   15.448(6)
_cell_angle_alpha                90
_cell_angle_beta                 90.25(2)
_cell_angle_gamma                90
_cell_volume                     1501.8(9)
_cell_formula_units_Z            1
_cell_measurement_temperature    299(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       needle
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.910
_exptl_crystal_F_000             431
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    0.086
_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_special_details           
;
 ?
;

_diffrn_ambient_temperature      299(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            8750
_diffrn_reflns_av_unetI/netI     0.0921
_diffrn_reflns_av_R_equivalents  0.0514
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.307
_diffrn_reflns_theta_max         30.506
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measured_fraction_theta_full 0.971
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_Laue_measured_fraction_full 0.971
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_point_group_measured_fraction_full 0.971
_reflns_number_total             4438
_reflns_number_gt                2020
_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    ?
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_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)] 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         4438
_refine_ls_number_parameters     194
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1628
_refine_ls_R_factor_gt           0.0742
_refine_ls_wR_factor_ref         0.1065
_refine_ls_wR_factor_gt          0.0999
_refine_ls_goodness_of_fit_ref   1.743
_refine_ls_restrained_S_all      1.743
_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
S1A S 0.28485(6) 0.59466(14) 0.29455(7) 0.0688(3) Uani 0.7417(14) 1 d . . P . .
C3B C 0.28485(6) 0.59466(14) 0.29455(7) 0.0688(3) Uani 0.2583(14) 1 d . . P . .
O2 O 0.34380(8) 0.8143(2) 0.12884(11) 0.0415(4) Uani 1 1 d . . . . .
O1 O 0.47944(8) 0.0875(2) 0.19019(12) 0.0498(5) Uani 1 1 d . . . . .
O3 O 0.24933(9) 0.6316(2) 0.05782(13) 0.0563(5) Uani 1 1 d . . . . .
C7 C 0.45763(12) 0.7147(3) -0.01913(17) 0.0385(6) Uani 1 1 d . . . . .
H7 H 0.4303 0.8545 -0.0321 0.046 Uiso 1 1 calc R U . . .
C6 C 0.51427(12) 0.6302(3) -0.07191(16) 0.0348(6) Uani 1 1 d . . . . .
C10 C 0.27188(12) 0.8025(4) 0.09726(17) 0.0366(6) Uani 1 1 d . . . . .
C8 C 0.44402(11) 0.5804(3) 0.05375(17) 0.0349(6) Uani 1 1 d . . . . .
C5 C 0.39510(11) 0.4362(3) 0.18436(17) 0.0384(6) Uani 1 1 d . . . . .
C4 C 0.35350(12) 0.4024(3) 0.26301(17) 0.0399(6) Uani 1 1 d . . . . .
C11 C 0.22914(12) 1.0271(3) 0.11961(17) 0.0416(7) Uani 1 1 d . . . . .
H11A H 0.2501 1.1621 0.0873 0.050 Uiso 1 1 calc R U . . .
H11B H 0.2364 1.0612 0.1807 0.050 Uiso 1 1 calc R U . . .
C9 C 0.38985(11) 0.6105(3) 0.12390(17) 0.0372(6) Uani 1 1 d . . . . .
C3A C 0.36706(10) 0.1880(3) 0.32338(12) 0.0688(3) Uani 0.7417(14) 1 d . . P . .
S1B S 0.36706(10) 0.1880(3) 0.32338(12) 0.0688(3) Uani 0.2583(14) 1 d . . P . .
C14 C 0.01841(13) 1.2296(4) 0.11145(19) 0.0576(8) Uani 1 1 d . . . . .
H14A H 0.0097 1.2061 0.0500 0.069 Uiso 1 1 calc R U . . .
H14B H -0.0024 1.0901 0.1414 0.069 Uiso 1 1 calc R U . . .
C12 C 0.14490(12) 1.0115(4) 0.10083(19) 0.0541(8) Uani 1 1 d . . . . .
H12A H 0.1373 0.9853 0.0393 0.065 Uiso 1 1 calc R U . . .
H12B H 0.1240 0.8727 0.1312 0.065 Uiso 1 1 calc R U . . .
C13 C 0.10263(12) 1.2376(4) 0.12779(19) 0.0530(8) Uani 1 1 d . . . . .
H13A H 0.1113 1.2644 0.1891 0.064 Uiso 1 1 calc R U . . .
H13B H 0.1236 1.3753 0.0969 0.064 Uiso 1 1 calc R U . . .
C1 C 0.26808(19) 0.4387(6) 0.3808(2) 0.0696(10) Uani 1 1 d . . . . .
C2 C 0.31002(17) 0.2443(6) 0.3907(2) 0.0661(9) Uani 1 1 d . . . . .
C15 C -0.02332(14) 1.4508(5) 0.1396(2) 0.0802(10) Uani 1 1 d . . . . .
H15A H -0.0037 1.5888 0.1078 0.096 Uiso 1 1 calc R U . . .
H15B H -0.0125 1.4782 0.2005 0.096 Uiso 1 1 calc R U . . .
C16 C -0.10714(16) 1.4439(6) 0.1278(3) 0.1080(13) Uani 1 1 d . . . . .
H16A H -0.1190 1.4212 0.0676 0.162 Uiso 1 1 calc R U . . .
H16B H -0.1287 1.5941 0.1474 0.162 Uiso 1 1 calc R U . . .
H16C H -0.1278 1.3119 0.1607 0.162 Uiso 1 1 calc R U . . .
C17 C 0.45732(12) 0.2689(4) 0.15442(17) 0.0390(6) Uani 1 1 d . . . . .
H1 H 0.2360(13) 0.497(4) 0.4125(17) 0.057(8) Uiso 1 1 d . . . . .
H2 H 0.3059(16) 0.144(4) 0.4330(19) 0.076(10) Uiso 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
S1A C1 1.613(3) . ?
S1A C4 1.683(2) . ?
O2 C10 1.360(3) . ?
O2 C9 1.388(2) . ?
O1 C17 1.206(2) . ?
O3 C10 1.189(2) . ?
C7 C8 1.369(3) . ?
C7 C6 1.374(3) . ?
C6 C8 1.401(3) 3_665 ?
C6 C17 1.480(3) 3_665 ?
C10 C11 1.490(3) . ?
C8 C6 1.401(3) 3_665 ?
C8 C9 1.458(3) . ?
C5 C9 1.342(3) . ?
C5 C4 1.434(3) . ?
C5 C17 1.508(3) . ?
C4 C3A 1.523(3) . ?
C11 C12 1.517(3) . ?
C3A C2 1.483(3) . ?
C14 C15 1.489(3) . ?
C14 C13 1.508(3) . ?
C12 C13 1.511(3) . ?
C1 C2 1.311(4) . ?
C15 C16 1.491(4) . ?
C17 C6 1.480(3) 3_665 ?

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
C1 S1A C4 92.25(15) . . ?
C10 O2 C9 119.22(16) . . ?
C8 C7 C6 115.82(19) . . ?
C7 C6 C8 123.0(2) . 3_665 ?
C7 C6 C17 129.35(19) . 3_665 ?
C8 C6 C17 107.65(18) 3_665 3_665 ?
O3 C10 O2 122.12(19) . . ?
O3 C10 C11 127.4(2) . . ?
O2 C10 C11 110.5(2) . . ?
C7 C8 C6 121.18(19) . 3_665 ?
C7 C8 C9 131.89(19) . . ?
C6 C8 C9 106.9(2) 3_665 . ?
C9 C5 C4 130.41(19) . . ?
C9 C5 C17 105.8(2) . . ?
C4 C5 C17 123.8(2) . . ?
C5 C4 C3A 122.65(16) . . ?
C5 C4 S1A 122.38(17) . . ?
C3A C4 S1A 114.95(16) . . ?
C10 C11 C12 113.95(19) . . ?
C5 C9 O2 125.3(2) . . ?
C5 C9 C8 113.11(18) . . ?
O2 C9 C8 121.28(19) . . ?
C2 C3A C4 99.31(17) . . ?
C15 C14 C13 114.6(2) . . ?
C13 C12 C11 112.7(2) . . ?
C14 C13 C12 114.7(2) . . ?
C2 C1 S1A 115.2(3) . . ?
C1 C2 C3A 118.3(3) . . ?
C14 C15 C16 115.8(3) . . ?
O1 C17 C6 126.53(19) . 3_665 ?
O1 C17 C5 126.9(2) . . ?
C6 C17 C5 106.56(18) 3_665 . ?

_refine_diff_density_max         0.630
_refine_diff_density_min         -0.596
_refine_diff_density_rms         0.057

_shelxl_version_number           2013-3



_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Dichloromethane, ethanol'
####################################################################### 
# 
# 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_test
_database_code_depnum_ccdc_archive 'CCDC 1019886'
_audit_update_record             
;
2014-08-18 deposited with the CCDC.
2016-01-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
'2,6-di(thiophen-2-yl)-s-indacene-1,5-dione-3,7-diyl diheptanoate'
_chemical_name_common            'DTID-Hep2 Form 2'
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C34 H34 O6 S2'
_chemical_formula_weight         602.73

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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   C2/c

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

_cell_length_a                   31.156(5)
_cell_length_b                   6.3506(9)
_cell_length_c                   18.772(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 124.840(11)
_cell_angle_gamma                90.00
_cell_volume                     3048.4(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       needle
_exptl_crystal_colour            'black brown'
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.313
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1272
_exptl_absorpt_coefficient_mu    0.219
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5561
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Kappa Apex II'
_diffrn_measurement_method       'Omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            11356
_diffrn_reflns_av_R_equivalents  0.0796
_diffrn_reflns_av_sigmaI/netI    0.0896
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.59
_diffrn_reflns_theta_max         28.24
_reflns_number_total             3758
_reflns_number_gt                2059
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1066P)²+10.4282P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3758
_refine_ls_number_parameters     218
_refine_ls_number_restraints     16
_refine_ls_R_factor_all          0.1476
_refine_ls_R_factor_gt           0.0808
_refine_ls_wR_factor_ref         0.2390
_refine_ls_wR_factor_gt          0.2027
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_restrained_S_all      1.054
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 1.0877(2) 1.4587(8) 0.2572(3) 0.0417(11) Uani 1 1 d . . .
C2 C 1.1316(2) 1.4090(8) 0.2624(3) 0.0439(12) Uani 1 1 d . . .
C4 C 1.07374(16) 1.1351(7) 0.1773(2) 0.0292(9) Uani 1 1 d . . .
C5 C 1.05140(15) 0.9477(6) 0.1249(2) 0.0261(8) Uani 1 1 d . . .
C6 C 1.08103(15) 0.7924(6) 0.1075(2) 0.0272(8) Uani 1 1 d . . .
C7 C 1.04238(15) 0.6247(6) 0.0509(2) 0.0266(8) Uani 1 1 d . . .
C8 C 0.99429(15) 0.6786(6) 0.0348(2) 0.0246(8) Uani 1 1 d . . .
C9 C 1.00173(15) 0.8772(6) 0.0803(2) 0.0248(8) Uani 1 1 d . . .
C10 C 0.95022(16) 0.5534(6) -0.0173(2) 0.0255(8) Uani 1 1 d . . .
C11 C 0.93218(16) 0.9043(7) 0.0966(2) 0.0327(10) Uani 1 1 d . . .
C12 C 0.88450(17) 1.0339(8) 0.0676(3) 0.0376(11) Uani 1 1 d D . .
C13 C 0.84818(18) 0.9234(8) 0.0843(3) 0.0499(13) Uani 1 1 d D . .
C3A C 1.13060(11) 1.2125(4) 0.21754(15) 0.0372(4) Uani 0.772(3) 1 d P . .
C14A C 0.8234(3) 0.7347(13) 0.0249(5) 0.0425(16) Uani 0.457(5) 1 d PD . .
C15A C 0.7964(4) 0.7658(17) -0.0709(5) 0.055(2) Uani 0.457(5) 1 d PD . .
C16A C 0.7779(6) 0.541(2) -0.1136(7) 0.078(3) Uani 0.457(5) 1 d PD . .
C17A C 0.7566(5) 0.570(3) -0.2097(7) 0.089(4) Uani 0.457(5) 1 d PD . .
C14B C 0.8026(3) 1.0416(13) 0.0654(5) 0.0425(16) Uani 0.543(5) 1 d PD . .
C15B C 0.7755(3) 0.9252(15) 0.1026(6) 0.055(2) Uani 0.543(5) 1 d PD . .
C16B C 0.7305(4) 1.0587(19) 0.0868(9) 0.078(3) Uani 0.543(5) 1 d PD . .
C17B C 0.7056(5) 0.949(2) 0.1268(9) 0.089(4) Uani 0.543(5) 1 d PD . .
H1 H 1.079(2) 1.580(9) 0.279(3) 0.059(15) Uiso 1 1 d . . .
H2 H 1.1627(19) 1.480(8) 0.289(3) 0.048(14) Uiso 1 1 d . . .
H10 H 0.9185(16) 0.591(6) -0.030(2) 0.022(10) Uiso 1 1 d . . .
H12A H 0.869(2) 1.068(9) 0.007(4) 0.063(16) Uiso 1 1 d . . .
H12B H 0.899(2) 1.169(9) 0.094(4) 0.062(17) Uiso 1 1 d . . .
O1 O 1.12625(11) 0.8042(5) 0.13227(17) 0.0343(7) Uani 1 1 d . . .
O2 O 0.96057(10) 0.9921(4) 0.06819(16) 0.0293(7) Uani 1 1 d . . .
O3 O 0.94618(13) 0.7448(6) 0.1379(2) 0.0530(10) Uani 1 1 d . . .
S1A S 1.03916(6) 1.2919(2) 0.19999(8) 0.0372(4) Uani 0.772(3) 1 d P . .




_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 1.348(7) . ?
C1 C3B 1.646(5) . ?
C1 H1 0.98(6) . ?
C2 C3A 1.497(6) . ?
C2 H2 0.92(5) . ?
C4 C5 1.444(5) . ?
C4 C3A 1.556(5) . ?
C4 C3B 1.691(4) . ?
C5 C9 1.347(5) . ?
C5 C6 1.509(6) . ?
C6 O1 1.207(5) . ?
C6 C7 1.500(5) . ?
C7 C10 1.377(6) 5_765 ?
C7 C8 1.391(5) . ?
C8 C10 1.393(5) . ?
C8 C9 1.466(5) . ?
C9 O2 1.377(5) . ?
C10 C7 1.377(6) 5_765 ?
C10 H10 0.91(4) . ?
C11 O3 1.197(5) . ?
C11 O2 1.384(5) . ?
C11 C12 1.502(6) . ?
C12 C13 1.509(6) . ?
C12 H12A 0.97(6) . ?
C12 H12B 0.96(6) . ?
C13 C14B 1.460(7) . ?
C13 C14A 1.514(7) . ?
C14A C15A 1.502(8) . ?
C15A C16A 1.574(9) . ?
C15A C17B 1.700(18) 7_665 ?
C16A C17B 0.691(14) 7_665 ?
C16A C16B 0.934(16) 7_665 ?
C16A C17A 1.538(10) . ?
C16A C15B 1.802(16) 7_665 ?
C17A C17B 1.316(19) 7_665 ?
C14B C15B 1.553(8) . ?
C15B C16B 1.517(9) . ?
C15B C16A 1.802(16) 7_665 ?
C16B C16A 0.934(16) 7_665 ?
C16B C17B 1.521(9) . ?
C17B C16A 0.691(14) 7_665 ?
C17B C17A 1.316(19) 7_665 ?
C17B C15A 1.700(18) 7_665 ?

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 C3B 114.4(4) . . ?
C2 C1 H1 132(3) . . ?
C3B C1 H1 114(3) . . ?
C1 C2 C3A 117.4(4) . . ?
C1 C2 H2 129(3) . . ?
C3A C2 H2 113(3) . . ?
C5 C4 C3A 124.3(3) . . ?
C5 C4 C3B 121.9(3) . . ?
C3A C4 C3B 113.8(3) . . ?
C9 C5 C4 129.2(4) . . ?
C9 C5 C6 106.0(3) . . ?
C4 C5 C6 124.7(3) . . ?
O1 C6 C7 127.2(4) . . ?
O1 C6 C5 126.8(4) . . ?
C7 C6 C5 105.9(3) . . ?
C10 C7 C8 122.9(4) 5_765 . ?
C10 C7 C6 129.1(4) 5_765 . ?
C8 C7 C6 108.0(3) . . ?
C10 C8 C7 121.3(4) . . ?
C10 C8 C9 131.7(4) . . ?
C7 C8 C9 107.0(3) . . ?
C5 C9 O2 123.9(4) . . ?
C5 C9 C8 113.0(3) . . ?
O2 C9 C8 122.5(3) . . ?
C7 C10 C8 115.8(4) 5_765 . ?
C7 C10 H10 123(3) 5_765 . ?
C8 C10 H10 121(3) . . ?
O3 C11 O2 120.9(4) . . ?
O3 C11 C12 128.1(4) . . ?
O2 C11 C12 110.9(4) . . ?
C11 C12 C13 111.9(4) . . ?
C11 C12 H12A 105(3) . . ?
C13 C12 H12A 115(3) . . ?
C11 C12 H12B 103(3) . . ?
C13 C12 H12B 119(3) . . ?
H12A C12 H12B 100(4) . . ?
C14B C13 C14A 102.2(6) . . ?
C14B C13 C12 116.9(5) . . ?
C14A C13 C12 110.0(4) . . ?
C2 C3A C4 100.8(3) . . ?
C13 C14A C15A 118.6(6) . . ?
C14A C15A C16A 106.4(7) . . ?
C14A C15A C17B 115.6(9) . 7_665 ?
C16A C15A C17B 24.0(6) . 7_665 ?
C17B C16A C16B 138(3) 7_665 7_665 ?
C17B C16A C17A 58.5(16) 7_665 . ?
C16B C16A C17A 130.3(14) 7_665 . ?
C17B C16A C15A 88.3(18) 7_665 . ?
C16B C16A C15A 118.5(12) 7_665 . ?
C17A C16A C15A 106.0(8) . . ?
C17B C16A C15B 163(2) 7_665 7_665 ?
C16B C16A C15B 57.3(10) 7_665 7_665 ?
C17A C16A C15B 108.4(10) . 7_665 ?
C15A C16A C15B 86.0(8) . 7_665 ?
C17B C17A C16A 26.6(6) 7_665 . ?
C1 C3B C4 93.6(2) . . ?
C13 C14B C15B 110.4(6) . . ?
C16B C15B C14B 109.0(7) . . ?
C16B C15B C16A 31.2(6) . 7_665 ?
C14B C15B C16A 140.2(8) . 7_665 ?
C16A C16B C15B 91.5(14) 7_665 . ?
C16A C16B C17B 17.6(12) 7_665 . ?
C15B C16B C17B 108.9(8) . . ?
C16A C17B C17A 95.0(18) 7_665 7_665 ?
C16A C17B C16B 24.1(17) 7_665 . ?
C17A C17B C16B 105.3(11) 7_665 . ?
C16A C17B C15A 67.8(15) 7_665 7_665 ?
C17A C17B C15A 110.4(13) 7_665 7_665 ?
C16B C17B C15A 85.0(8) . 7_665 ?
C11 O2 C9 117.6(3) . . ?

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
C3B C1 C2 C3A -0.5(5) . . . . ?
C3A C4 C5 C9 -172.9(3) . . . . ?
C3B C4 C5 C9 7.0(5) . . . . ?
C3A C4 C5 C6 4.8(5) . . . . ?
C3B C4 C5 C6 -175.3(3) . . . . ?
C9 C5 C6 O1 176.2(4) . . . . ?
C4 C5 C6 O1 -2.0(6) . . . . ?
C9 C5 C6 C7 -2.1(4) . . . . ?
C4 C5 C6 C7 179.8(3) . . . . ?
O1 C6 C7 C10 2.2(6) . . . 5_765 ?
C5 C6 C7 C10 -179.6(3) . . . 5_765 ?
O1 C6 C7 C8 -176.9(4) . . . . ?
C5 C6 C7 C8 1.4(4) . . . . ?
C10 C7 C8 C10 -0.1(6) 5_765 . . . ?
C6 C7 C8 C10 179.1(3) . . . . ?
C10 C7 C8 C9 -179.3(3) 5_765 . . . ?
C6 C7 C8 C9 -0.2(4) . . . . ?
C4 C5 C9 O2 8.7(6) . . . . ?
C6 C5 C9 O2 -169.4(3) . . . . ?
C4 C5 C9 C8 -179.9(3) . . . . ?
C6 C5 C9 C8 2.1(4) . . . . ?
C10 C8 C9 C5 179.6(4) . . . . ?
C7 C8 C9 C5 -1.2(4) . . . . ?
C10 C8 C9 O2 -8.8(6) . . . . ?
C7 C8 C9 O2 170.4(3) . . . . ?
C7 C8 C10 C7 0.1(6) . . . 5_765 ?
C9 C8 C10 C7 179.1(3) . . . 5_765 ?
O3 C11 C12 C13 -9.1(6) . . . . ?
O2 C11 C12 C13 170.3(3) . . . . ?
C11 C12 C13 C14B 175.1(5) . . . . ?
C11 C12 C13 C14A -69.0(6) . . . . ?
C1 C2 C3A C4 0.7(5) . . . . ?
C5 C4 C3A C2 179.3(3) . . . . ?
C3B C4 C3A C2 -0.6(3) . . . . ?
C14B C13 C14A C15A 72.3(9) . . . . ?
C12 C13 C14A C15A -52.5(10) . . . . ?
C13 C14A C15A C16A 176.9(9) . . . . ?
C13 C14A C15A C17B 153.2(8) . . . 7_665 ?
C14A C15A C16A C17B -117(2) . . . 7_665 ?
C14A C15A C16A C16B 30(2) . . . 7_665 ?
C17B C15A C16A C16B 146(3) 7_665 . . 7_665 ?
C14A C15A C16A C17A -173.0(10) . . . . ?
C17B C15A C16A C17A -56.4(17) 7_665 . . . ?
C14A C15A C16A C15B 79.1(9) . . . 7_665 ?
C17B C15A C16A C15B -164(2) 7_665 . . 7_665 ?
C16B C16A C17A C17B -129(3) 7_665 . . 7_665 ?
C15A C16A C17A C17B 78(2) . . . 7_665 ?
C15B C16A C17A C17B 169(2) 7_665 . . 7_665 ?
C2 C1 C3B C4 0.1(4) . . . . ?
C5 C4 C3B C1 -179.6(3) . . . . ?
C3A C4 C3B C1 0.3(3) . . . . ?
C14A C13 C14B C15B 71.0(7) . . . . ?
C12 C13 C14B C15B -168.9(5) . . . . ?
C13 C14B C15B C16B 176.5(7) . . . . ?
C13 C14B C15B C16A 176.4(9) . . . 7_665 ?
C14B C15B C16B C16A -179.9(11) . . . 7_665 ?
C14B C15B C16B C17B -177.5(10) . . . . ?
C16A C15B C16B C17B 2.4(9) 7_665 . . . ?
C15B C16B C17B C16A -8(3) . . . 7_665 ?
C16A C16B C17B C17A 67(3) 7_665 . . 7_665 ?
C15B C16B C17B C17A 59.0(15) . . . 7_665 ?
C16A C16B C17B C15A -43(3) 7_665 . . 7_665 ?
C15B C16B C17B C15A -50.8(10) . . . 7_665 ?
O3 C11 O2 C9 7.4(5) . . . . ?
C12 C11 O2 C9 -172.0(3) . . . . ?
C5 C9 O2 C11 -122.5(4) . . . . ?
C8 C9 O2 C11 66.8(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        28.24
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.951
_refine_diff_density_min         -0.643
_refine_diff_density_rms         0.146
####################################################################### 
# 
# 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_test
_database_code_depnum_ccdc_archive 'CCDC 1019887'
_audit_update_record             
;
2014-08-18 deposited with the CCDC.
2016-01-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
'3,5-dioxo-2,6-di(thiophen-2-yl)-3,5-dihydro-s-indacene-1,7-diyl diheptanoate'
_chemical_name_common            iso-DTID-Hep2
_chemical_melting_point          '468 - 470'
_chemical_formula_moiety         ?
_chemical_formula_sum            'C34 H34 O6 S2'
_chemical_formula_weight         602.73

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           18
_space_group_name_H-M_alt        'P 21 21 2'
_space_group_name_Hall           'P 2 2ab'

_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'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'

_cell_length_a                   20.427(18)
_cell_length_b                   28.01(3)
_cell_length_c                   5.260(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3010(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       needle
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.330
_exptl_crystal_F_000             1272
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_exptl_absorpt_coefficient_mu    0.222
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3091
_exptl_absorpt_correction_T_max  0.7451
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker Kappa Apex II'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            15780
_diffrn_reflns_av_unetI/netI     0.1617
_diffrn_reflns_av_R_equivalents  0.1153
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_limit_l_max       3
_diffrn_reflns_theta_min         1.234
_diffrn_reflns_theta_max         25.200
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measured_fraction_theta_full 0.972
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_Laue_measured_fraction_full 0.972
_diffrn_reflns_point_group_measured_fraction_max 0.954
_diffrn_reflns_point_group_measured_fraction_full 0.950
_reflns_number_total             5190
_reflns_number_gt                3116
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.676
_reflns_Friedel_fraction_max     0.923
_reflns_Friedel_fraction_full    0.920

_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    ?
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_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)] 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_abs_structure_details 
;
 Flack x determined using 977 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   -0.03(12)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         5190
_refine_ls_number_parameters     384
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1390
_refine_ls_R_factor_gt           0.0686
_refine_ls_wR_factor_ref         0.1341
_refine_ls_wR_factor_gt          0.1169
_refine_ls_goodness_of_fit_ref   1.120
_refine_ls_restrained_S_all      1.120
_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 0.0185(3) 0.7700(2) 1.5359(14) 0.0181(17) Uani 1 1 d . . . . .
C2 C 0.0915(3) 0.7817(2) 1.5496(14) 0.0205(18) Uani 1 1 d . . . . .
C3 C 0.1196(3) 0.7552(2) 1.3620(14) 0.0201(18) Uani 1 1 d . . . . .
C4 C 0.0720(3) 0.7257(2) 1.2163(15) 0.0162(16) Uani 1 1 d . . . . .
C5 C 0.0816(3) 0.6944(2) 1.0175(13) 0.0194(18) Uani 1 1 d . . . . .
H5 H 0.1237 0.6883 0.9477 0.023 Uiso 1 1 calc R U . . .
C6 C 0.0249(3) 0.6721(2) 0.9254(14) 0.0205(17) Uani 1 1 d . . . . .
C7 C 0.0152(3) 0.6377(2) 0.7202(14) 0.0205(17) Uani 1 1 d . . . . .
C8 C -0.0488(3) 0.6259(2) 0.6774(14) 0.0224(18) Uani 1 1 d . . . . .
C9 C -0.0864(4) 0.6540(2) 0.8751(15) 0.0239(19) Uani 1 1 d . . . . .
C10 C -0.0374(3) 0.6815(2) 1.0293(14) 0.0178(17) Uani 1 1 d . . . . .
C11 C -0.0459(3) 0.7128(2) 1.2288(15) 0.0214(18) Uani 1 1 d . . . . .
H11 H -0.0880 0.7193 1.2972 0.026 Uiso 1 1 calc R U . . .
C12 C 0.0104(3) 0.7347(2) 1.3259(14) 0.0202(18) Uani 1 1 d . . . . .
C13 C 0.1204(3) 0.8142(2) 1.7328(15) 0.0229(18) Uani 1 1 d . . . . .
C14 C 0.0885(3) 0.8381(2) 1.9284(13) 0.0173(17) Uani 1 1 d . . . . .
H14 H 0.0429 0.8361 1.9619 0.021 Uiso 1 1 calc R U . . .
C15 C 0.1343(3) 0.8665(2) 2.0742(15) 0.0254(18) Uani 1 1 d . . . . .
H15 H 0.1223 0.8848 2.2190 0.030 Uiso 1 1 calc R U . . .
C16 C 0.1966(3) 0.8642(2) 1.9808(13) 0.0248(19) Uani 1 1 d . . . . .
H16 H 0.2323 0.8812 2.0522 0.030 Uiso 1 1 calc R U . . .
C17 C -0.0775(3) 0.5949(2) 0.4888(14) 0.0243(19) Uani 1 1 d . . . . .
C19 C -0.1552(4) 0.5539(3) 0.2198(18) 0.039(2) Uani 1 1 d . . . . .
C20 C -0.0942(5) 0.5407(3) 0.1427(16) 0.041(2) Uani 1 1 d . . . . .
C21 C 0.2274(3) 0.7282(2) 1.4254(14) 0.0190(17) Uani 1 1 d . . . . .
C22 C 0.2973(3) 0.7386(2) 1.3496(14) 0.0222(18) Uani 1 1 d . . . . .
H22A H 0.3272 0.7271 1.4849 0.027 Uiso 1 1 calc R U . . .
H22B H 0.3033 0.7735 1.3327 0.027 Uiso 1 1 calc R U . . .
C23 C 0.3154(3) 0.7141(2) 1.0958(14) 0.0223(18) Uani 1 1 d . . . . .
H23A H 0.2866 0.7266 0.9597 0.027 Uiso 1 1 calc R U . . .
H23B H 0.3611 0.7224 1.0512 0.027 Uiso 1 1 calc R U . . .
C24 C 0.3088(3) 0.6606(2) 1.1079(13) 0.0253(19) Uani 1 1 d . . . . .
H24A H 0.2617 0.6525 1.1185 0.030 Uiso 1 1 calc R U . . .
H24B H 0.3298 0.6492 1.2665 0.030 Uiso 1 1 calc R U . . .
C25 C 0.3388(3) 0.6330(2) 0.8823(14) 0.0251(18) Uani 1 1 d . . . . .
H25A H 0.3291 0.5985 0.9030 0.030 Uiso 1 1 calc R U . . .
H25B H 0.3177 0.6438 0.7231 0.030 Uiso 1 1 calc R U . . .
C26 C 0.4126(3) 0.6394(2) 0.8576(15) 0.032(2) Uani 1 1 d . . . . .
H26A H 0.4218 0.6729 0.8083 0.038 Uiso 1 1 calc R U . . .
H26B H 0.4330 0.6338 1.0256 0.038 Uiso 1 1 calc R U . . .
C27 C 0.4439(3) 0.6063(2) 0.6643(15) 0.035(2) Uani 1 1 d . . . . .
H27A H 0.4268 0.6135 0.4945 0.052 Uiso 1 1 calc R U . . .
H27B H 0.4337 0.5731 0.7078 0.052 Uiso 1 1 calc R U . . .
H27C H 0.4915 0.6108 0.6657 0.052 Uiso 1 1 calc R U . . .
C28 C 0.1114(3) 0.5907(2) 0.6750(16) 0.0255(19) Uani 1 1 d . . . . .
C29 C 0.1662(3) 0.5814(2) 0.4894(15) 0.027(2) Uani 1 1 d . . . . .
H29A H 0.1897 0.6116 0.4556 0.032 Uiso 1 1 calc R U . . .
H29B H 0.1474 0.5700 0.3267 0.032 Uiso 1 1 calc R U . . .
C30 C 0.2152(3) 0.5440(2) 0.5886(15) 0.0256(19) Uani 1 1 d . . . . .
H30A H 0.1927 0.5131 0.6153 0.031 Uiso 1 1 calc R U . . .
H30B H 0.2335 0.5546 0.7536 0.031 Uiso 1 1 calc R U . . .
C31 C 0.2709(3) 0.5379(2) 0.3934(14) 0.0259(19) Uani 1 1 d . . . . .
H31A H 0.2517 0.5293 0.2268 0.031 Uiso 1 1 calc R U . . .
H31B H 0.2939 0.5687 0.3731 0.031 Uiso 1 1 calc R U . . .
C32 C 0.3211(3) 0.4992(2) 0.4700(14) 0.0260(19) Uani 1 1 d . . . . .
H32A H 0.3414 0.5079 0.6347 0.031 Uiso 1 1 calc R U . . .
H32B H 0.2984 0.4683 0.4921 0.031 Uiso 1 1 calc R U . . .
C33 C 0.3749(3) 0.4939(2) 0.2675(15) 0.031(2) Uani 1 1 d . . . . .
H33A H 0.3953 0.5254 0.2361 0.037 Uiso 1 1 calc R U . . .
H33B H 0.3550 0.4829 0.1063 0.037 Uiso 1 1 calc R U . . .
C34 C 0.4279(3) 0.4582(2) 0.3517(16) 0.040(2) Uani 1 1 d . . . . .
H34A H 0.4079 0.4269 0.3812 0.061 Uiso 1 1 calc R U . . .
H34B H 0.4484 0.4695 0.5090 0.061 Uiso 1 1 calc R U . . .
H34C H 0.4612 0.4554 0.2183 0.061 Uiso 1 1 calc R U . . .
C18A C -0.15885(13) 0.58992(9) 0.4530(6) 0.0351(6) Uani 0.350(4) 1 d . . P . .
C18B C -0.03741(19) 0.56178(12) 0.3028(8) 0.0351(6) Uani 0.650(4) 1 d . . P . .
H19 H -0.195(4) 0.542(2) 0.125(14) 0.06(3) Uiso 1 1 d . . . . .
H20 H -0.079(4) 0.517(3) 0.003(16) 0.08(3) Uiso 1 1 d . . . . .
O1 O -0.0248(2) 0.78544(15) 1.6755(9) 0.0272(13) Uani 1 1 d . . . . .
O2 O -0.1460(2) 0.65529(15) 0.9011(10) 0.0289(13) Uani 1 1 d . . . . .
O3 O 0.2089(2) 0.69928(15) 1.5791(9) 0.0248(12) Uani 1 1 d . . . . .
O4 O 0.1026(2) 0.57441(17) 0.8825(11) 0.0349(14) Uani 1 1 d . . . . .
O5 O 0.1852(2) 0.75742(14) 1.2927(9) 0.0220(12) Uani 1 1 d . . . . .
O6 O 0.0669(2) 0.62245(14) 0.5629(9) 0.0213(12) Uani 1 1 d . . . . .
S1 S 0.20397(9) 0.82788(6) 1.7259(4) 0.0319(5) Uani 1 1 d . . . . .
S2A S -0.03741(19) 0.56178(12) 0.3028(8) 0.0351(6) Uani 0.350(4) 1 d . . P . .
S2B S -0.15885(13) 0.58992(9) 0.4530(6) 0.0351(6) Uani 0.650(4) 1 d . . P . .


_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 O1 1.229(8) . ?
C1 C12 1.490(9) . ?
C1 C2 1.528(9) . ?
C2 C3 1.362(9) . ?
C2 C13 1.452(9) . ?
C3 O5 1.390(7) . ?
C3 C4 1.489(9) . ?
C4 C5 1.379(9) . ?
C4 C12 1.407(9) . ?
C5 C6 1.403(9) . ?
C6 C10 1.409(9) . ?
C6 C7 1.460(9) . ?
C7 C8 1.367(9) . ?
C7 O6 1.408(8) . ?
C8 C17 1.443(10) . ?
C8 C9 1.513(10) . ?
C9 O2 1.225(8) . ?
C9 C10 1.501(9) . ?
C10 C11 1.380(9) . ?
C11 C12 1.401(9) . ?
C13 C14 1.390(9) . ?
C13 S1 1.749(7) . ?
C14 C15 1.448(9) . ?
C15 C16 1.367(9) . ?
C16 S1 1.689(7) . ?
C17 C18B 1.578(8) . ?
C17 C18A 1.679(8) . ?
C19 C20 1.361(11) . ?
C19 C18A 1.590(9) . ?
C20 C18B 1.550(9) . ?
C21 O3 1.206(7) . ?
C21 O5 1.378(7) . ?
C21 C22 1.510(9) . ?
C22 C23 1.545(9) . ?
C23 C24 1.508(8) . ?
C24 C25 1.544(9) . ?
C25 C26 1.523(9) . ?
C26 C27 1.519(9) . ?
C28 O4 1.196(8) . ?
C28 O6 1.401(8) . ?
C28 C29 1.509(10) . ?
C29 C30 1.540(8) . ?
C30 C31 1.542(9) . ?
C31 C32 1.545(9) . ?
C32 C33 1.537(9) . ?
C33 C34 1.541(9) . ?

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 C1 C12 126.7(6) . . ?
O1 C1 C2 126.8(7) . . ?
C12 C1 C2 106.5(6) . . ?
C3 C2 C13 130.6(7) . . ?
C3 C2 C1 105.1(6) . . ?
C13 C2 C1 124.3(6) . . ?
C2 C3 O5 124.9(6) . . ?
C2 C3 C4 113.6(6) . . ?
O5 C3 C4 121.3(6) . . ?
C5 C4 C12 123.5(6) . . ?
C5 C4 C3 130.6(6) . . ?
C12 C4 C3 105.8(6) . . ?
C4 C5 C6 115.3(6) . . ?
C5 C6 C10 121.9(6) . . ?
C5 C6 C7 131.3(6) . . ?
C10 C6 C7 106.8(6) . . ?
C8 C7 O6 123.2(6) . . ?
C8 C7 C6 114.2(6) . . ?
O6 C7 C6 122.2(6) . . ?
C7 C8 C17 130.3(7) . . ?
C7 C8 C9 104.3(6) . . ?
C17 C8 C9 125.4(6) . . ?
O2 C9 C10 125.9(7) . . ?
O2 C9 C8 126.6(7) . . ?
C10 C9 C8 107.4(6) . . ?
C11 C10 C6 121.9(6) . . ?
C11 C10 C9 130.8(6) . . ?
C6 C10 C9 107.3(6) . . ?
C10 C11 C12 116.9(6) . . ?
C11 C12 C4 120.4(7) . . ?
C11 C12 C1 130.6(6) . . ?
C4 C12 C1 108.9(6) . . ?
C14 C13 C2 127.0(6) . . ?
C14 C13 S1 111.6(5) . . ?
C2 C13 S1 121.4(5) . . ?
C13 C14 C15 110.7(7) . . ?
C16 C15 C14 112.6(7) . . ?
C15 C16 S1 113.4(6) . . ?
C8 C17 C18B 124.7(6) . . ?
C8 C17 C18A 122.0(6) . . ?
C18B C17 C18A 113.3(5) . . ?
C20 C19 C18A 116.4(7) . . ?
C19 C20 C18B 114.8(7) . . ?
O3 C21 O5 122.8(6) . . ?
O3 C21 C22 127.1(6) . . ?
O5 C21 C22 110.1(6) . . ?
C21 C22 C23 111.7(6) . . ?
C24 C23 C22 112.5(6) . . ?
C23 C24 C25 115.5(6) . . ?
C26 C25 C24 113.5(6) . . ?
C27 C26 C25 113.7(6) . . ?
O4 C28 O6 122.0(7) . . ?
O4 C28 C29 129.5(7) . . ?
O6 C28 C29 108.5(6) . . ?
C28 C29 C30 112.4(6) . . ?
C29 C30 C31 109.3(6) . . ?
C32 C31 C30 113.3(6) . . ?
C33 C32 C31 111.1(6) . . ?
C32 C33 C34 111.4(6) . . ?
C19 C18A C17 95.3(4) . . ?
C20 C18B C17 99.9(5) . . ?
C21 O5 C3 116.4(5) . . ?
C28 O6 C7 115.5(5) . . ?
C16 S1 C13 91.6(4) . . ?

_refine_diff_density_max         0.540
_refine_diff_density_min         -0.404
_refine_diff_density_rms         0.079

_shelxl_version_number           2013-3



_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Dichloromethane, ethanol'
