# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_biphenyl
_database_code_depnum_ccdc_archive 'CCDC 1055679'
_audit_update_record             
;
2015-03-24 deposited with the CCDC.
2015-06-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
(5,7-Bis(4'-propylbiphenyl-4-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-2-yl)methanol
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C37 H36 O3 S'
_chemical_formula_sum            'C37 H36 O3 S'
_chemical_formula_weight         560.72

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                   10.1192(2)
_cell_length_b                   11.3017(2)
_cell_length_c                   25.1913(5)
_cell_angle_alpha                90
_cell_angle_beta                 97.8403(9)
_cell_angle_gamma                90
_cell_volume                     2854.05(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    90
_cell_measurement_reflns_used    45497
_cell_measurement_theta_min      1.632
_cell_measurement_theta_max      30.064

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.305
_exptl_crystal_F_000             1192
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_exptl_absorpt_coefficient_mu    0.151
_shelx_estimated_absorpt_T_min   0.982
_shelx_estimated_absorpt_T_max   0.991
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      90
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Fine-focus rotating anode'
_diffrn_measurement_device_type  'Rigaku AFC-8 with Saturn70 CCD'
_diffrn_measurement_method       ω-scan
_diffrn_detector_area_resol_mean 7.31
_diffrn_reflns_number            44194
_diffrn_reflns_av_unetI/netI     0.0597
_diffrn_reflns_av_R_equivalents  0.0641
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         1.632
_diffrn_reflns_theta_max         30.064
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             8328
_reflns_number_gt                5637
_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       CrystalClear
_computing_cell_refinement       HKL2000
_computing_data_reduction        HKL2000
_computing_structure_solution    SIR2004
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    SV
_computing_publication_material  'SHELXL-2013 (Sheldrick, 2013)'

_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)+(0.0665P)²+0.7193P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8328
_refine_ls_number_parameters     387
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0874
_refine_ls_R_factor_gt           0.0522
_refine_ls_wR_factor_ref         0.1429
_refine_ls_wR_factor_gt          0.1261
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.044
_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 0.15318(4) 0.05596(4) 0.13570(2) 0.02300(11) Uani 1 1 d . . . . .
O1 O 0.39652(13) 0.31364(11) 0.11802(5) 0.0284(3) Uani 1 1 d D . . . .
O2 O 0.16959(13) 0.39308(11) 0.16603(5) 0.0287(3) Uani 1 1 d D . . . .
O3A O 0.4464(2) 0.52040(18) 0.06282(8) 0.0421(5) Uani 0.718(2) 1 d D . P A 1
H3A H 0.4515 0.4541 0.0481 0.063 Uiso 0.718(2) 1 calc R U P A 1
C5A C 0.3966(2) 0.4269(2) 0.14713(11) 0.0293(5) Uani 0.718(2) 1 d D . P A 1
H5A H 0.4336 0.4160 0.1857 0.035 Uiso 0.718(2) 1 calc R U P A 1
C6A C 0.2558(3) 0.4730(2) 0.14200(13) 0.0332(7) Uani 0.718(2) 1 d D . P A 1
H6A1 H 0.2556 0.5512 0.1597 0.040 Uiso 0.718(2) 1 calc R U P A 1
H6A2 H 0.2212 0.4837 0.1036 0.040 Uiso 0.718(2) 1 calc R U P A 1
C7A C 0.4845(3) 0.5087(5) 0.1199(3) 0.0359(13) Uani 0.718(2) 1 d D . P A 1
H7A1 H 0.4832 0.5880 0.1365 0.043 Uiso 0.718(2) 1 calc R U P A 1
H7A2 H 0.5774 0.4790 0.1266 0.043 Uiso 0.718(2) 1 calc R U P A 1
C1 C 0.29564(17) 0.11972(15) 0.11702(7) 0.0221(3) Uani 1 1 d . . . . .
C2 C 0.29669(17) 0.23831(15) 0.12808(7) 0.0233(4) Uani 1 1 d . . . . .
C3 C 0.18411(18) 0.27713(15) 0.15122(7) 0.0235(4) Uani 1 1 d . . . . .
C4 C 0.09598(17) 0.18914(15) 0.15917(7) 0.0230(3) Uani 1 1 d . . . . .
C8 C 0.39906(17) 0.04906(15) 0.09608(7) 0.0207(3) Uani 1 1 d . . . . .
C9 C 0.53158(17) 0.08883(15) 0.10268(7) 0.0217(3) Uani 1 1 d . . . . .
H9 H 0.5533 0.1622 0.1201 0.026 Uiso 1 1 calc R U . . .
C10 C 0.63106(17) 0.02285(15) 0.08425(7) 0.0223(3) Uani 1 1 d . . . . .
H10 H 0.7201 0.0516 0.0896 0.027 Uiso 1 1 calc R U . . .
C11 C 0.60383(17) -0.08539(14) 0.05786(7) 0.0202(3) Uani 1 1 d . . . . .
C12 C 0.47179(17) -0.12530(15) 0.05159(7) 0.0230(3) Uani 1 1 d . . . . .
H12 H 0.4500 -0.1984 0.0339 0.028 Uiso 1 1 calc R U . . .
C13 C 0.37182(17) -0.06008(15) 0.07071(7) 0.0230(3) Uani 1 1 d . . . . .
H13 H 0.2833 -0.0902 0.0665 0.028 Uiso 1 1 calc R U . . .
C14 C 0.71311(17) -0.15215(15) 0.03769(7) 0.0209(3) Uani 1 1 d . . . . .
C15 C 0.82847(18) -0.09434(15) 0.02732(8) 0.0278(4) Uani 1 1 d . . . . .
H15 H 0.8359 -0.0114 0.0330 0.033 Uiso 1 1 calc R U . . .
C16 C 0.93275(19) -0.15435(16) 0.00892(8) 0.0298(4) Uani 1 1 d . . . . .
H16 H 1.0099 -0.1118 0.0024 0.036 Uiso 1 1 calc R U . . .
C17 C 0.92648(18) -0.27530(15) -0.00018(7) 0.0244(4) Uani 1 1 d . . . . .
C18 C 0.81159(18) -0.33371(16) 0.00992(8) 0.0272(4) Uani 1 1 d . . . . .
H18 H 0.8044 -0.4166 0.0039 0.033 Uiso 1 1 calc R U . . .
C19 C 0.70689(17) -0.27411(15) 0.02855(7) 0.0246(4) Uani 1 1 d . . . . .
H19 H 0.6300 -0.3169 0.0352 0.030 Uiso 1 1 calc R U . . .
C20 C 1.04055(19) -0.34366(16) -0.01869(9) 0.0322(4) Uani 1 1 d . . . . .
H20A H 1.0806 -0.3943 0.0113 0.039 Uiso 1 1 calc R U . . .
H20B H 1.0030 -0.3969 -0.0482 0.039 Uiso 1 1 calc R U . . .
C21 C 1.15062(18) -0.27250(16) -0.03784(8) 0.0299(4) Uani 1 1 d . . . . .
H21A H 1.1904 -0.2197 -0.0086 0.036 Uiso 1 1 calc R U . . .
H21B H 1.1124 -0.2222 -0.0683 0.036 Uiso 1 1 calc R U . . .
C22 C 1.26022(19) -0.35031(17) -0.05556(9) 0.0330(4) Uani 1 1 d . . . . .
H22A H 1.2206 -0.4065 -0.0828 0.050 Uiso 1 1 calc R U . . .
H22B H 1.3052 -0.3939 -0.0246 0.050 Uiso 1 1 calc R U . . .
H22C H 1.3251 -0.3005 -0.0706 0.050 Uiso 1 1 calc R U . . .
C23 C -0.02732(17) 0.19465(15) 0.18346(7) 0.0225(3) Uani 1 1 d . . . . .
C24 C -0.09330(17) 0.09211(15) 0.19662(7) 0.0251(4) Uani 1 1 d . . . . .
H24 H -0.0569 0.0170 0.1899 0.030 Uiso 1 1 calc R U . . .
C25 C -0.21072(18) 0.09781(15) 0.21919(7) 0.0255(4) Uani 1 1 d . . . . .
H25 H -0.2535 0.0266 0.2273 0.031 Uiso 1 1 calc R U . . .
C26 C -0.26730(17) 0.20640(15) 0.23017(7) 0.0217(3) Uani 1 1 d . . . . .
C27 C -0.20102(18) 0.30878(15) 0.21746(7) 0.0262(4) Uani 1 1 d . . . . .
H27 H -0.2370 0.3838 0.2247 0.031 Uiso 1 1 calc R U . . .
C28 C -0.08428(19) 0.30368(16) 0.19461(8) 0.0279(4) Uani 1 1 d . . . . .
H28 H -0.0420 0.3751 0.1863 0.033 Uiso 1 1 calc R U . . .
C29 C -0.39411(17) 0.21498(14) 0.25339(7) 0.0211(3) Uani 1 1 d . . . . .
C30 C -0.49810(17) 0.13457(14) 0.23893(7) 0.0221(3) Uani 1 1 d . . . . .
H30 H -0.4845 0.0697 0.2163 0.027 Uiso 1 1 calc R U . . .
C31 C -0.62093(17) 0.14804(15) 0.25713(7) 0.0216(3) Uani 1 1 d . . . . .
H31 H -0.6902 0.0929 0.2463 0.026 Uiso 1 1 calc R U . . .
C32 C -0.64446(17) 0.24126(14) 0.29113(7) 0.0209(3) Uani 1 1 d . . . . .
C33 C -0.53905(17) 0.31807(15) 0.30721(7) 0.0221(3) Uani 1 1 d . . . . .
H33 H -0.5513 0.3803 0.3314 0.026 Uiso 1 1 calc R U . . .
C34 C -0.41638(17) 0.30614(15) 0.28879(7) 0.0230(3) Uani 1 1 d . . . . .
H34 H -0.3467 0.3605 0.3004 0.028 Uiso 1 1 calc R U . . .
C35 C -0.77944(17) 0.26007(15) 0.30918(7) 0.0245(4) Uani 1 1 d . . . . .
H35A H -0.8413 0.2915 0.2786 0.029 Uiso 1 1 calc R U . . .
H35B H -0.7704 0.3210 0.3377 0.029 Uiso 1 1 calc R U . . .
C36 C -0.8415(2) 0.14992(17) 0.33028(9) 0.0340(4) Uani 1 1 d . . . . .
H36A H -0.7789 0.1160 0.3600 0.041 Uiso 1 1 calc R U . . .
H36B H -0.8561 0.0901 0.3014 0.041 Uiso 1 1 calc R U . . .
C37 C -0.9740(2) 0.1768(2) 0.35024(9) 0.0381(5) Uani 1 1 d . . . . .
H37A H -0.9603 0.2369 0.3785 0.057 Uiso 1 1 calc R U . . .
H37B H -1.0090 0.1044 0.3646 0.057 Uiso 1 1 calc R U . . .
H37C H -1.0380 0.2063 0.3204 0.057 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C1 1.7332(17) . ?
S1 C4 1.7445(17) . ?
O1 C2 1.371(2) . ?
O1 C5B 1.467(4) . ?
O1 C5A 1.475(3) . ?
O2 C3 1.376(2) . ?
O2 C6B 1.439(4) . ?
O2 C6A 1.445(3) . ?
O3A C7A 1.443(8) . ?
O3A H3A 0.8400 . ?
C5A C6A 1.505(3) . ?
C5A C7A 1.511(4) . ?
C5A H5A 1.0000 . ?
C6A H6A1 0.9900 . ?
C6A H6A2 0.9900 . ?
C7A H7A1 0.9900 . ?
C7A H7A2 0.9900 . ?
O3B C7B 1.445(8) . ?
O3B H3B 0.8400 . ?
C5B C7B 1.510(5) . ?
C5B C6B 1.521(4) . ?
C5B H5B 1.0000 . ?
C6B H6B1 0.9900 . ?
C6B H6B2 0.9900 . ?
C7B H7B1 0.9900 . ?
C7B H7B2 0.9900 . ?
C1 C2 1.369(2) . ?
C1 C8 1.470(2) . ?
C2 C3 1.418(2) . ?
C3 C4 1.369(2) . ?
C4 C23 1.464(2) . ?
C8 C13 1.399(2) . ?
C8 C9 1.403(2) . ?
C9 C10 1.383(2) . ?
C9 H9 0.9500 . ?
C10 C11 1.402(2) . ?
C10 H10 0.9500 . ?
C11 C12 1.399(2) . ?
C11 C14 1.484(2) . ?
C12 C13 1.390(2) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C15 1.393(2) . ?
C14 C19 1.397(2) . ?
C15 C16 1.386(2) . ?
C15 H15 0.9500 . ?
C16 C17 1.386(2) . ?
C16 H16 0.9500 . ?
C17 C18 1.390(2) . ?
C17 C20 1.515(2) . ?
C18 C19 1.390(2) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 C21 1.506(2) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.529(2) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.400(2) . ?
C23 C28 1.405(2) . ?
C24 C25 1.387(2) . ?
C24 H24 0.9500 . ?
C25 C26 1.398(2) . ?
C25 H25 0.9500 . ?
C26 C27 1.396(2) . ?
C26 C29 1.484(2) . ?
C27 C28 1.384(2) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C29 C30 1.400(2) . ?
C29 C34 1.401(2) . ?
C30 C31 1.391(2) . ?
C30 H30 0.9500 . ?
C31 C32 1.399(2) . ?
C31 H31 0.9500 . ?
C32 C33 1.392(2) . ?
C32 C35 1.512(2) . ?
C33 C34 1.390(2) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C35 C36 1.523(3) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C37 1.525(3) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?

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 S1 C4 93.44(8) . . ?
C2 O1 C5B 110.0(2) . . ?
C2 O1 C5A 113.40(14) . . ?
C3 O2 C6B 112.6(2) . . ?
C3 O2 C6A 112.89(14) . . ?
C7A O3A H3A 109.5 . . ?
O1 C5A C6A 108.76(19) . . ?
O1 C5A C7A 105.4(4) . . ?
C6A C5A C7A 111.0(3) . . ?
O1 C5A H5A 110.5 . . ?
C6A C5A H5A 110.5 . . ?
C7A C5A H5A 110.5 . . ?
O2 C6A C5A 111.5(2) . . ?
O2 C6A H6A1 109.3 . . ?
C5A C6A H6A1 109.3 . . ?
O2 C6A H6A2 109.3 . . ?
C5A C6A H6A2 109.3 . . ?
H6A1 C6A H6A2 108.0 . . ?
O3A C7A C5A 114.5(4) . . ?
O3A C7A H7A1 108.6 . . ?
C5A C7A H7A1 108.6 . . ?
O3A C7A H7A2 108.6 . . ?
C5A C7A H7A2 108.6 . . ?
H7A1 C7A H7A2 107.6 . . ?
C7B O3B H3B 109.5 . . ?
O1 C5B C7B 101.5(6) . . ?
O1 C5B C6B 106.9(3) . . ?
C7B C5B C6B 113.0(12) . . ?
O1 C5B H5B 111.6 . . ?
C7B C5B H5B 111.6 . . ?
C6B C5B H5B 111.6 . . ?
O2 C6B C5B 108.5(3) . . ?
O2 C6B H6B1 110.0 . . ?
C5B C6B H6B1 110.0 . . ?
O2 C6B H6B2 110.0 . . ?
C5B C6B H6B2 110.0 . . ?
H6B1 C6B H6B2 108.4 . . ?
O3B C7B C5B 101.8(5) . . ?
O3B C7B H7B1 111.4 . . ?
C5B C7B H7B1 111.4 . . ?
O3B C7B H7B2 111.4 . . ?
C5B C7B H7B2 111.4 . . ?
H7B1 C7B H7B2 109.3 . . ?
C2 C1 C8 128.23(16) . . ?
C2 C1 S1 109.60(12) . . ?
C8 C1 S1 122.05(13) . . ?
C1 C2 O1 123.78(15) . . ?
C1 C2 C3 113.72(15) . . ?
O1 C2 C3 122.51(15) . . ?
C4 C3 O2 123.81(15) . . ?
C4 C3 C2 114.29(15) . . ?
O2 C3 C2 121.84(15) . . ?
C3 C4 C23 129.78(16) . . ?
C3 C4 S1 108.92(12) . . ?
C23 C4 S1 121.29(13) . . ?
C13 C8 C9 117.53(15) . . ?
C13 C8 C1 122.49(15) . . ?
C9 C8 C1 119.95(15) . . ?
C10 C9 C8 121.02(16) . . ?
C10 C9 H9 119.5 . . ?
C8 C9 H9 119.5 . . ?
C9 C10 C11 121.66(16) . . ?
C9 C10 H10 119.2 . . ?
C11 C10 H10 119.2 . . ?
C12 C11 C10 117.26(15) . . ?
C12 C11 C14 122.84(15) . . ?
C10 C11 C14 119.90(15) . . ?
C13 C12 C11 121.27(16) . . ?
C13 C12 H12 119.4 . . ?
C11 C12 H12 119.4 . . ?
C12 C13 C8 121.23(16) . . ?
C12 C13 H13 119.4 . . ?
C8 C13 H13 119.4 . . ?
C15 C14 C19 116.85(15) . . ?
C15 C14 C11 120.55(15) . . ?
C19 C14 C11 122.60(15) . . ?
C16 C15 C14 121.93(16) . . ?
C16 C15 H15 119.0 . . ?
C14 C15 H15 119.0 . . ?
C17 C16 C15 121.20(17) . . ?
C17 C16 H16 119.4 . . ?
C15 C16 H16 119.4 . . ?
C16 C17 C18 117.30(16) . . ?
C16 C17 C20 122.30(16) . . ?
C18 C17 C20 120.37(15) . . ?
C19 C18 C17 121.78(16) . . ?
C19 C18 H18 119.1 . . ?
C17 C18 H18 119.1 . . ?
C18 C19 C14 120.95(16) . . ?
C18 C19 H19 119.5 . . ?
C14 C19 H19 119.5 . . ?
C21 C20 C17 117.02(15) . . ?
C21 C20 H20A 108.0 . . ?
C17 C20 H20A 108.0 . . ?
C21 C20 H20B 108.0 . . ?
C17 C20 H20B 108.0 . . ?
H20A C20 H20B 107.3 . . ?
C20 C21 C22 112.59(15) . . ?
C20 C21 H21A 109.1 . . ?
C22 C21 H21A 109.1 . . ?
C20 C21 H21B 109.1 . . ?
C22 C21 H21B 109.1 . . ?
H21A C21 H21B 107.8 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 C28 117.19(15) . . ?
C24 C23 C4 121.67(15) . . ?
C28 C23 C4 121.14(16) . . ?
C25 C24 C23 121.44(16) . . ?
C25 C24 H24 119.3 . . ?
C23 C24 H24 119.3 . . ?
C24 C25 C26 121.26(16) . . ?
C24 C25 H25 119.4 . . ?
C26 C25 H25 119.4 . . ?
C27 C26 C25 117.36(15) . . ?
C27 C26 C29 120.30(15) . . ?
C25 C26 C29 122.33(15) . . ?
C28 C27 C26 121.66(16) . . ?
C28 C27 H27 119.2 . . ?
C26 C27 H27 119.2 . . ?
C27 C28 C23 121.09(17) . . ?
C27 C28 H28 119.5 . . ?
C23 C28 H28 119.5 . . ?
C30 C29 C34 117.55(15) . . ?
C30 C29 C26 120.96(15) . . ?
C34 C29 C26 121.44(15) . . ?
C31 C30 C29 121.12(15) . . ?
C31 C30 H30 119.4 . . ?
C29 C30 H30 119.4 . . ?
C30 C31 C32 121.26(15) . . ?
C30 C31 H31 119.4 . . ?
C32 C31 H31 119.4 . . ?
C33 C32 C31 117.40(15) . . ?
C33 C32 C35 120.84(15) . . ?
C31 C32 C35 121.75(15) . . ?
C34 C33 C32 121.75(15) . . ?
C34 C33 H33 119.1 . . ?
C32 C33 H33 119.1 . . ?
C33 C34 C29 120.83(16) . . ?
C33 C34 H34 119.6 . . ?
C29 C34 H34 119.6 . . ?
C32 C35 C36 115.00(15) . . ?
C32 C35 H35A 108.5 . . ?
C36 C35 H35A 108.5 . . ?
C32 C35 H35B 108.5 . . ?
C36 C35 H35B 108.5 . . ?
H35A C35 H35B 107.5 . . ?
C35 C36 C37 112.05(16) . . ?
C35 C36 H36A 109.2 . . ?
C37 C36 H36A 109.2 . . ?
C35 C36 H36B 109.2 . . ?
C37 C36 H36B 109.2 . . ?
H36A C36 H36B 107.9 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 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
C2 O1 C5A C6A -45.5(2) . . . . ?
C5B O1 C5A C6A 46.6(3) . . . . ?
C2 O1 C5A C7A -164.6(2) . . . . ?
C5B O1 C5A C7A -72.5(4) . . . . ?
C3 O2 C6A C5A -47.1(3) . . . . ?
C6B O2 C6A C5A 48.2(3) . . . . ?
O1 C5A C6A O2 62.2(3) . . . . ?
C7A C5A C6A O2 177.7(4) . . . . ?
O1 C5A C7A O3A 54.7(5) . . . . ?
C6A C5A C7A O3A -62.9(6) . . . . ?
C2 O1 C5B C7B 173.3(11) . . . . ?
C5A O1 C5B C7B 70.7(12) . . . . ?
C2 O1 C5B C6B 54.7(4) . . . . ?
C5A O1 C5B C6B -47.9(3) . . . . ?
C3 O2 C6B C5B 47.2(5) . . . . ?
C6A O2 C6B C5B -49.2(3) . . . . ?
O1 C5B C6B O2 -70.1(5) . . . . ?
C7B C5B C6B O2 179.1(5) . . . . ?
O1 C5B C7B O3B 170.1(13) . . . . ?
C6B C5B C7B O3B -75.7(15) . . . . ?
C4 S1 C1 C2 -0.66(14) . . . . ?
C4 S1 C1 C8 175.68(15) . . . . ?
C8 C1 C2 O1 3.8(3) . . . . ?
S1 C1 C2 O1 179.86(14) . . . . ?
C8 C1 C2 C3 -176.12(16) . . . . ?
S1 C1 C2 C3 -0.1(2) . . . . ?
C5B O1 C2 C1 158.7(3) . . . . ?
C5A O1 C2 C1 -163.01(19) . . . . ?
C5B O1 C2 C3 -21.3(3) . . . . ?
C5A O1 C2 C3 16.9(3) . . . . ?
C6B O2 C3 C4 164.5(3) . . . . ?
C6A O2 C3 C4 -165.8(2) . . . . ?
C6B O2 C3 C2 -12.8(4) . . . . ?
C6A O2 C3 C2 16.9(3) . . . . ?
C1 C2 C3 C4 1.0(2) . . . . ?
O1 C2 C3 C4 -178.89(16) . . . . ?
C1 C2 C3 O2 178.61(16) . . . . ?
O1 C2 C3 O2 -1.3(3) . . . . ?
O2 C3 C4 C23 0.2(3) . . . . ?
C2 C3 C4 C23 177.67(17) . . . . ?
O2 C3 C4 S1 -178.99(14) . . . . ?
C2 C3 C4 S1 -1.5(2) . . . . ?
C1 S1 C4 C3 1.22(14) . . . . ?
C1 S1 C4 C23 -178.02(15) . . . . ?
C2 C1 C8 C13 -159.20(18) . . . . ?
S1 C1 C8 C13 25.2(2) . . . . ?
C2 C1 C8 C9 22.8(3) . . . . ?
S1 C1 C8 C9 -152.83(14) . . . . ?
C13 C8 C9 C10 0.6(2) . . . . ?
C1 C8 C9 C10 178.76(15) . . . . ?
C8 C9 C10 C11 0.6(3) . . . . ?
C9 C10 C11 C12 -1.0(2) . . . . ?
C9 C10 C11 C14 178.71(15) . . . . ?
C10 C11 C12 C13 0.1(2) . . . . ?
C14 C11 C12 C13 -179.61(15) . . . . ?
C11 C12 C13 C8 1.2(3) . . . . ?
C9 C8 C13 C12 -1.5(2) . . . . ?
C1 C8 C13 C12 -179.61(16) . . . . ?
C12 C11 C14 C15 157.07(17) . . . . ?
C10 C11 C14 C15 -22.6(2) . . . . ?
C12 C11 C14 C19 -23.4(3) . . . . ?
C10 C11 C14 C19 156.95(17) . . . . ?
C19 C14 C15 C16 -0.2(3) . . . . ?
C11 C14 C15 C16 179.42(17) . . . . ?
C14 C15 C16 C17 0.2(3) . . . . ?
C15 C16 C17 C18 0.0(3) . . . . ?
C15 C16 C17 C20 -178.14(19) . . . . ?
C16 C17 C18 C19 -0.2(3) . . . . ?
C20 C17 C18 C19 177.95(18) . . . . ?
C17 C18 C19 C14 0.3(3) . . . . ?
C15 C14 C19 C18 -0.1(3) . . . . ?
C11 C14 C19 C18 -179.64(16) . . . . ?
C16 C17 C20 C21 -12.2(3) . . . . ?
C18 C17 C20 C21 169.72(18) . . . . ?
C17 C20 C21 C22 -179.95(18) . . . . ?
C3 C4 C23 C24 -168.86(19) . . . . ?
S1 C4 C23 C24 10.2(2) . . . . ?
C3 C4 C23 C28 11.1(3) . . . . ?
S1 C4 C23 C28 -169.88(14) . . . . ?
C28 C23 C24 C25 0.6(3) . . . . ?
C4 C23 C24 C25 -179.42(17) . . . . ?
C23 C24 C25 C26 -0.6(3) . . . . ?
C24 C25 C26 C27 0.1(3) . . . . ?
C24 C25 C26 C29 178.86(17) . . . . ?
C25 C26 C27 C28 0.4(3) . . . . ?
C29 C26 C27 C28 -178.46(17) . . . . ?
C26 C27 C28 C23 -0.3(3) . . . . ?
C24 C23 C28 C27 -0.2(3) . . . . ?
C4 C23 C28 C27 179.85(17) . . . . ?
C27 C26 C29 C30 142.31(18) . . . . ?
C25 C26 C29 C30 -36.4(3) . . . . ?
C27 C26 C29 C34 -35.1(2) . . . . ?
C25 C26 C29 C34 146.13(18) . . . . ?
C34 C29 C30 C31 2.9(2) . . . . ?
C26 C29 C30 C31 -174.64(16) . . . . ?
C29 C30 C31 C32 -0.9(3) . . . . ?
C30 C31 C32 C33 -1.7(2) . . . . ?
C30 C31 C32 C35 177.18(16) . . . . ?
C31 C32 C33 C34 2.4(3) . . . . ?
C35 C32 C33 C34 -176.48(16) . . . . ?
C32 C33 C34 C29 -0.5(3) . . . . ?
C30 C29 C34 C33 -2.2(3) . . . . ?
C26 C29 C34 C33 175.33(16) . . . . ?
C33 C32 C35 C36 -132.73(18) . . . . ?
C31 C32 C35 C36 48.4(2) . . . . ?
C32 C35 C36 C37 177.21(16) . . . . ?

_refine_diff_density_max         0.602
_refine_diff_density_min         -0.438
_refine_diff_density_rms         0.059

_shelxl_version_number           2013-3



####################################################################### 
# 
# 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_116A-block
_database_code_depnum_ccdc_archive 'CCDC 1055680'
_audit_update_record             
;
2015-03-24 deposited with the CCDC.
2015-06-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
1,1'-(4,4'-(2-(Hydroxymethyl)-2,3-dihydrothieno[3,4-b][1,4]dioxine-5,7-diyl)bis(4,1-phenylene))diethanone
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C23 H20 O5 S'
_chemical_formula_sum            'C23 H20 O5 S'
_chemical_formula_weight         408.45

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

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

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

_cell_length_a                   11.9644(3)
_cell_length_b                   12.3239(4)
_cell_length_c                   13.9643(5)
_cell_angle_alpha                86.2826(10)
_cell_angle_beta                 65.3443(12)
_cell_angle_gamma                88.544(3)
_cell_volume                     1867.35(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    90
_cell_measurement_reflns_used    40136
_cell_measurement_theta_min      1.607
_cell_measurement_theta_max      30.256

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.453
_exptl_crystal_F_000             856
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_exptl_absorpt_coefficient_mu    0.208
_shelx_estimated_absorpt_T_min   0.979
_shelx_estimated_absorpt_T_max   0.990
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      90
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Fine-focus rotating anode'
_diffrn_measurement_device_type  'Rigaku AFC-8 with Saturn70 CCD'
_diffrn_measurement_method       ω-scan
_diffrn_detector_area_resol_mean 7.31
_diffrn_reflns_number            49996
_diffrn_reflns_av_unetI/netI     0.0596
_diffrn_reflns_av_R_equivalents  0.0613
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.607
_diffrn_reflns_theta_max         30.256
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             11069
_reflns_number_gt                7457
_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       CrystalClear
_computing_cell_refinement       HKL2000
_computing_data_reduction        HKL2000
_computing_structure_solution    SIR2004
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    SV
_computing_publication_material  'SHELXL-2013 (Sheldrick, 2013)'

_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)+(0.0673P)²+1.1501P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11069
_refine_ls_number_parameters     563
_refine_ls_number_restraints     14
_refine_ls_R_factor_all          0.0955
_refine_ls_R_factor_gt           0.0585
_refine_ls_wR_factor_ref         0.1575
_refine_ls_wR_factor_gt          0.1405
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      1.021
_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 0.55030(5) 0.41623(4) 0.25407(4) 0.02662(13) Uani 1 1 d . . . . .
O4A O 0.8561(2) 0.05513(15) 0.54374(19) 0.0562(6) Uani 1 1 d . . . . .
O5A O 0.27490(17) 0.84747(14) 0.05306(16) 0.0446(4) Uani 1 1 d . . . . .
C1A C 0.56522(19) 0.27985(17) 0.28360(17) 0.0265(4) Uani 1 1 d . . . . .
C2A C 0.5057(2) 0.21833(17) 0.23993(17) 0.0272(4) Uani 1 1 d D . . . .
C3A C 0.4479(2) 0.28147(18) 0.18476(18) 0.0277(4) Uani 1 1 d D . . . .
C4A C 0.46162(19) 0.39156(17) 0.18582(17) 0.0266(4) Uani 1 1 d . . . . .
O1A O 0.5015(2) 0.10696(13) 0.2466(2) 0.0318(6) Uani 0.892(4) 1 d D . P A 1
O2A O 0.3834(3) 0.23756(15) 0.1357(2) 0.0308(5) Uani 0.892(4) 1 d D . P A 1
O3A O 0.4246(2) -0.11661(19) 0.2898(2) 0.0432(6) Uani 0.892(4) 1 d D . P A 1
H3A H 0.4788 -0.1007 0.3100 0.065 Uiso 0.892(4) 1 calc R U P A 1
C5A C 0.4113(2) 0.0638(2) 0.2142(2) 0.0298(6) Uani 0.892(4) 1 d D . P A 1
H5A H 0.3271 0.0701 0.2722 0.036 Uiso 0.892(4) 1 calc R U P A 1
C6A C 0.4163(3) 0.1244(2) 0.1160(2) 0.0309(6) Uani 0.892(4) 1 d D . P A 1
H6A1 H 0.5003 0.1199 0.0592 0.037 Uiso 0.892(4) 1 calc R U P A 1
H6A2 H 0.3587 0.0907 0.0923 0.037 Uiso 0.892(4) 1 calc R U P A 1
C7A C 0.4430(3) -0.0545(2) 0.1960(3) 0.0348(7) Uani 0.892(4) 1 d D . P A 1
H7A1 H 0.3916 -0.0848 0.1639 0.042 Uiso 0.892(4) 1 calc R U P A 1
H7A2 H 0.5301 -0.0604 0.1453 0.042 Uiso 0.892(4) 1 calc R U P A 1
C8A C 0.63171(19) 0.24665(17) 0.34827(17) 0.0269(4) Uani 1 1 d . . . . .
C9A C 0.6264(2) 0.13946(18) 0.38994(19) 0.0321(5) Uani 1 1 d . . . . .
H9A H 0.5811 0.0863 0.3746 0.039 Uiso 1 1 calc R U . . .
C10A C 0.6870(2) 0.11042(18) 0.4534(2) 0.0344(5) Uani 1 1 d . . . . .
H10A H 0.6829 0.0372 0.4806 0.041 Uiso 1 1 calc R U . . .
C11A C 0.7537(2) 0.18626(18) 0.47846(19) 0.0324(5) Uani 1 1 d . . . . .
C12A C 0.7576(2) 0.29374(18) 0.43833(18) 0.0303(5) Uani 1 1 d . . . . .
H12A H 0.8008 0.3472 0.4557 0.036 Uiso 1 1 calc R U . . .
C13A C 0.6993(2) 0.32279(18) 0.37386(18) 0.0283(4) Uani 1 1 d . . . . .
H13A H 0.7048 0.3958 0.3460 0.034 Uiso 1 1 calc R U . . .
C14A C 0.8208(2) 0.1490(2) 0.5443(2) 0.0369(5) Uani 1 1 d . . . . .
C15A C 0.8432(2) 0.2301(2) 0.6101(2) 0.0377(5) Uani 1 1 d . . . . .
H15A H 0.8792 0.1931 0.6548 0.057 Uiso 1 1 calc R U . . .
H15B H 0.7651 0.2636 0.6547 0.057 Uiso 1 1 calc R U . . .
H15C H 0.8999 0.2864 0.5637 0.057 Uiso 1 1 calc R U . . .
C16A C 0.41123(19) 0.48137(17) 0.14356(17) 0.0270(4) Uani 1 1 d . . . . .
C17A C 0.4446(2) 0.58866(18) 0.1489(2) 0.0341(5) Uani 1 1 d . . . . .
H17A H 0.5023 0.6013 0.1774 0.041 Uiso 1 1 calc R U . . .
C18A C 0.3945(2) 0.67582(19) 0.1134(2) 0.0370(5) Uani 1 1 d . . . . .
H18A H 0.4173 0.7477 0.1187 0.044 Uiso 1 1 calc R U . . .
C19A C 0.3105(2) 0.65986(18) 0.06969(18) 0.0291(5) Uani 1 1 d . . . . .
C20A C 0.2808(2) 0.55336(18) 0.06127(18) 0.0299(5) Uani 1 1 d . . . . .
H20A H 0.2260 0.5409 0.0298 0.036 Uiso 1 1 calc R U . . .
C21A C 0.3292(2) 0.46526(18) 0.09759(18) 0.0292(5) Uani 1 1 d . . . . .
H21A H 0.3068 0.3935 0.0914 0.035 Uiso 1 1 calc R U . . .
C22A C 0.2580(2) 0.7557(2) 0.03341(19) 0.0330(5) Uani 1 1 d . . . . .
C23A C 0.1854(2) 0.7392(2) -0.0297(2) 0.0371(5) Uani 1 1 d . . . . .
H23A H 0.1599 0.8099 -0.0500 0.056 Uiso 1 1 calc R U . . .
H23B H 0.1124 0.6952 0.0130 0.056 Uiso 1 1 calc R U . . .
H23C H 0.2364 0.7017 -0.0932 0.056 Uiso 1 1 calc R U . . .
S1B S 0.06783(5) 0.49508(4) 0.34744(4) 0.02520(12) Uani 1 1 d . . . . .
O1B O 0.08970(14) 0.18813(12) 0.29838(12) 0.0289(3) Uani 1 1 d D . . . .
O2B O -0.01695(14) 0.30992(12) 0.17323(12) 0.0287(3) Uani 1 1 d D . . . .
O3B O -0.03052(19) -0.01632(17) 0.30714(17) 0.0438(5) Uani 0.883(3) 1 d D . P B
3
H3B H -0.0237 -0.0192 0.3647 0.066 Uiso 0.883(3) 1 calc R U P B 3
C5B C 0.0863(2) 0.1457(2) 0.2058(2) 0.0284(5) Uani 0.883(3) 1 d D . P B 3
H5B H 0.1631 0.1668 0.1424 0.034 Uiso 0.883(3) 1 calc R U P B 3
C6B C -0.0248(2) 0.19203(19) 0.1910(2) 0.0285(6) Uani 0.883(3) 1 d D . P B 3
H6B1 H -0.0302 0.1597 0.1299 0.034 Uiso 0.883(3) 1 calc R U P B 3
H6B2 H -0.1006 0.1722 0.2545 0.034 Uiso 0.883(3) 1 calc R U P B 3
C7B C 0.0806(6) 0.0230(3) 0.2250(4) 0.0344(10) Uani 0.883(3) 1 d D . P B 3
H7B1 H 0.0916 -0.0101 0.1590 0.041 Uiso 0.883(3) 1 calc R U P B 3
H7B2 H 0.1500 -0.0010 0.2423 0.041 Uiso 0.883(3) 1 calc R U P B 3
O4B O 0.38224(15) 0.14356(13) 0.63901(13) 0.0337(4) Uani 1 1 d . . . . .
O5B O -0.27274(19) 0.79842(16) 0.05292(17) 0.0525(5) Uani 1 1 d . . . . .
C1B C 0.10817(19) 0.36103(16) 0.36146(16) 0.0236(4) Uani 1 1 d . . . . .
C2B C 0.07347(18) 0.29791(16) 0.30146(16) 0.0238(4) Uani 1 1 d . . . . .
C3B C 0.01854(18) 0.35805(17) 0.24133(16) 0.0241(4) Uani 1 1 d . . . . .
C4B C 0.00765(19) 0.46743(17) 0.25809(16) 0.0241(4) Uani 1 1 d . . . . .
C8B C 0.17520(18) 0.33000(16) 0.42612(16) 0.0227(4) Uani 1 1 d . . . . .
C9B C 0.17543(19) 0.22223(17) 0.46559(17) 0.0263(4) Uani 1 1 d . . . . .
H9B H 0.1301 0.1680 0.4517 0.032 Uiso 1 1 calc R U . . .
C10B C 0.24163(19) 0.19486(17) 0.52475(17) 0.0263(4) Uani 1 1 d . . . . .
H10B H 0.2410 0.1217 0.5511 0.032 Uiso 1 1 calc R U . . .
C11B C 0.30913(19) 0.27281(17) 0.54627(16) 0.0250(4) Uani 1 1 d . . . . .
C12B C 0.30742(19) 0.38033(18) 0.50884(17) 0.0274(4) Uani 1 1 d . . . . .
H12B H 0.3518 0.4345 0.5240 0.033 Uiso 1 1 calc R U . . .
C13B C 0.24134(19) 0.40876(17) 0.44954(16) 0.0256(4) Uani 1 1 d . . . . .
H13B H 0.2409 0.4823 0.4246 0.031 Uiso 1 1 calc R U . . .
C14B C 0.37907(19) 0.23884(18) 0.61055(17) 0.0272(4) Uani 1 1 d . . . . .
C15B C 0.4418(2) 0.32540(19) 0.64151(19) 0.0331(5) Uani 1 1 d . . . . .
H15D H 0.4851 0.2916 0.6819 0.050 Uiso 1 1 calc R U . . .
H15E H 0.3803 0.3765 0.6850 0.050 Uiso 1 1 calc R U . . .
H15F H 0.5010 0.3645 0.5778 0.050 Uiso 1 1 calc R U . . .
C16B C -0.04551(18) 0.55618(17) 0.21553(16) 0.0241(4) Uani 1 1 d . . . . .
C17B C -0.0412(2) 0.66340(17) 0.24238(17) 0.0273(4) Uani 1 1 d . . . . .
H17B H -0.0024 0.6776 0.2874 0.033 Uiso 1 1 calc R U . . .
C18B C -0.0922(2) 0.74883(18) 0.20482(17) 0.0283(4) Uani 1 1 d . . . . .
H18B H -0.0876 0.8206 0.2239 0.034 Uiso 1 1 calc R U . . .
C19B C -0.1504(2) 0.73000(18) 0.13884(18) 0.0298(5) Uani 1 1 d . . . . .
C20B C -0.1544(2) 0.62387(18) 0.11099(19) 0.0318(5) Uani 1 1 d . . . . .
H20B H -0.1935 0.6101 0.0661 0.038 Uiso 1 1 calc R U . . .
C21B C -0.1024(2) 0.53812(18) 0.14747(18) 0.0294(5) Uani 1 1 d . . . . .
H21B H -0.1052 0.4668 0.1265 0.035 Uiso 1 1 calc R U . . .
C22B C -0.2093(2) 0.8194(2) 0.0987(2) 0.0374(5) Uani 1 1 d . . . . .
C23B C -0.1865(3) 0.9357(2) 0.1140(2) 0.0449(6) Uani 1 1 d . . . . .
H23D H -0.2254 0.9850 0.0792 0.067 Uiso 1 1 calc R U . . .
H23E H -0.0978 0.9497 0.0832 0.067 Uiso 1 1 calc R U . . .
H23F H -0.2214 0.9477 0.1896 0.067 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
S1A C1A 1.727(2) . ?
S1A C4A 1.739(2) . ?
O4A C14A 1.221(3) . ?
O5A C22A 1.222(3) . ?
C1A C2A 1.380(3) . ?
C1A C8A 1.467(3) . ?
C2A O1A 1.370(3) . ?
C2A O1C 1.371(3) . ?
C2A C3A 1.420(3) . ?
C3A O2C 1.367(3) . ?
C3A O2A 1.367(3) . ?
C3A C4A 1.373(3) . ?
C4A C16A 1.454(3) . ?
O1A C5A 1.456(3) . ?
O2A C6A 1.451(3) . ?
O3A C7A 1.410(3) . ?
O3A H3A 0.8400 . ?
C5A C6A 1.497(4) . ?
C5A C7A 1.508(3) . ?
C5A H5A 1.0000 . ?
C6A H6A1 0.9900 . ?
C6A H6A2 0.9900 . ?
C7A H7A1 0.9900 . ?
C7A H7A2 0.9900 . ?
O1C C5C 1.456(3) . ?
O2C C6C 1.451(4) . ?
O3C C7C 1.410(4) . ?
O3C H3C 0.8400 . ?
C5C C6C 1.497(4) . ?
C5C C7C 1.508(4) . ?
C5C H5C 1.0000 . ?
C6C H6C1 0.9900 . ?
C6C H6C2 0.9900 . ?
C7C H7C1 0.9900 . ?
C7C H7C2 0.9900 . ?
C8A C9A 1.401(3) . ?
C8A C13A 1.409(3) . ?
C9A C10A 1.386(3) . ?
C9A H9A 0.9500 . ?
C10A C11A 1.395(3) . ?
C10A H10A 0.9500 . ?
C11A C12A 1.399(3) . ?
C11A C14A 1.497(3) . ?
C12A C13A 1.376(3) . ?
C12A H12A 0.9500 . ?
C13A H13A 0.9500 . ?
C14A C15A 1.501(3) . ?
C15A H15A 0.9800 . ?
C15A H15B 0.9800 . ?
C15A H15C 0.9800 . ?
C16A C21A 1.402(3) . ?
C16A C17A 1.406(3) . ?
C17A C18A 1.381(3) . ?
C17A H17A 0.9500 . ?
C18A C19A 1.399(3) . ?
C18A H18A 0.9500 . ?
C19A C20A 1.393(3) . ?
C19A C22A 1.482(3) . ?
C20A C21A 1.383(3) . ?
C20A H20A 0.9500 . ?
C21A H21A 0.9500 . ?
C22A C23A 1.497(3) . ?
C23A H23A 0.9800 . ?
C23A H23B 0.9800 . ?
C23A H23C 0.9800 . ?
S1B C1B 1.731(2) . ?
S1B C4B 1.734(2) . ?
O1B C2B 1.363(2) . ?
O1B C5B 1.442(3) . ?
O1B C5D 1.443(3) . ?
O2B C3B 1.364(2) . ?
O2B C6D 1.456(3) . ?
O2B C6B 1.457(3) . ?
O3B C7B 1.416(7) . ?
O3B H3B 0.8400 . ?
C5B C7B 1.516(4) . ?
C5B C6B 1.521(3) . ?
C5B H5B 1.0000 . ?
C6B H6B1 0.9900 . ?
C6B H6B2 0.9900 . ?
C7B H7B1 0.9900 . ?
C7B H7B2 0.9900 . ?
O3D C7D 1.416(7) . ?
O3D H3D 0.8400 . ?
C5D C7D 1.516(4) . ?
C5D C6D 1.521(4) . ?
C5D H5D 1.0000 . ?
C6D H6D1 0.9900 . ?
C6D H6D2 0.9900 . ?
C7D H7D1 0.9900 . ?
C7D H7D2 0.9900 . ?
O4B C14B 1.220(3) . ?
O5B C22B 1.220(3) . ?
C1B C2B 1.368(3) . ?
C1B C8B 1.466(3) . ?
C2B C3B 1.429(3) . ?
C3B C4B 1.377(3) . ?
C4B C16B 1.466(3) . ?
C8B C13B 1.404(3) . ?
C8B C9B 1.405(3) . ?
C9B C10B 1.386(3) . ?
C9B H9B 0.9500 . ?
C10B C11B 1.394(3) . ?
C10B H10B 0.9500 . ?
C11B C12B 1.395(3) . ?
C11B C14B 1.497(3) . ?
C12B C13B 1.389(3) . ?
C12B H12B 0.9500 . ?
C13B H13B 0.9500 . ?
C14B C15B 1.503(3) . ?
C15B H15D 0.9800 . ?
C15B H15E 0.9800 . ?
C15B H15F 0.9800 . ?
C16B C17B 1.405(3) . ?
C16B C21B 1.411(3) . ?
C17B C18B 1.385(3) . ?
C17B H17B 0.9500 . ?
C18B C19B 1.400(3) . ?
C18B H18B 0.9500 . ?
C19B C20B 1.396(3) . ?
C19B C22B 1.494(3) . ?
C20B C21B 1.387(3) . ?
C20B H20B 0.9500 . ?
C21B H21B 0.9500 . ?
C22B C23B 1.511(4) . ?
C23B H23D 0.9800 . ?
C23B H23E 0.9800 . ?
C23B H23F 0.9800 . ?

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
C1A S1A C4A 93.53(10) . . ?
C2A C1A C8A 130.5(2) . . ?
C2A C1A S1A 109.64(16) . . ?
C8A C1A S1A 119.85(16) . . ?
O1A C2A C1A 124.8(2) . . ?
O1C C2A C1A 114.6(7) . . ?
O1A C2A C3A 121.6(2) . . ?
O1C C2A C3A 130.3(7) . . ?
C1A C2A C3A 113.56(19) . . ?
O2C C3A C4A 134.3(8) . . ?
O2A C3A C4A 122.6(2) . . ?
O2C C3A C2A 111.6(8) . . ?
O2A C3A C2A 123.5(2) . . ?
C4A C3A C2A 113.81(19) . . ?
C3A C4A C16A 130.0(2) . . ?
C3A C4A S1A 109.43(16) . . ?
C16A C4A S1A 120.53(16) . . ?
C2A O1A C5A 113.16(19) . . ?
C3A O2A C6A 110.94(19) . . ?
C7A O3A H3A 109.5 . . ?
O1A C5A C6A 110.7(2) . . ?
O1A C5A C7A 106.2(2) . . ?
C6A C5A C7A 111.2(2) . . ?
O1A C5A H5A 109.6 . . ?
C6A C5A H5A 109.6 . . ?
C7A C5A H5A 109.6 . . ?
O2A C6A C5A 110.4(2) . . ?
O2A C6A H6A1 109.6 . . ?
C5A C6A H6A1 109.6 . . ?
O2A C6A H6A2 109.6 . . ?
C5A C6A H6A2 109.6 . . ?
H6A1 C6A H6A2 108.1 . . ?
O3A C7A C5A 112.6(2) . . ?
O3A C7A H7A1 109.1 . . ?
C5A C7A H7A1 109.1 . . ?
O3A C7A H7A2 109.1 . . ?
C5A C7A H7A2 109.1 . . ?
H7A1 C7A H7A2 107.8 . . ?
C2A O1C C5C 110.1(10) . . ?
C3A O2C C6C 113.1(14) . . ?
C7C O3C H3C 109.5 . . ?
O1C C5C C6C 104.6(15) . . ?
O1C C5C C7C 124.4(11) . . ?
C6C C5C C7C 106.9(16) . . ?
O1C C5C H5C 106.6 . . ?
C6C C5C H5C 106.6 . . ?
C7C C5C H5C 106.6 . . ?
O2C C6C C5C 106.2(16) . . ?
O2C C6C H6C1 110.5 . . ?
C5C C6C H6C1 110.5 . . ?
O2C C6C H6C2 110.5 . . ?
C5C C6C H6C2 110.5 . . ?
H6C1 C6C H6C2 108.7 . . ?
O3C C7C C5C 112.6(3) . . ?
O3C C7C H7C1 109.1 . . ?
C5C C7C H7C1 109.1 . . ?
O3C C7C H7C2 109.1 . . ?
C5C C7C H7C2 109.1 . . ?
H7C1 C7C H7C2 107.8 . . ?
C9A C8A C13A 117.8(2) . . ?
C9A C8A C1A 121.27(19) . . ?
C13A C8A C1A 120.91(19) . . ?
C10A C9A C8A 120.4(2) . . ?
C10A C9A H9A 119.8 . . ?
C8A C9A H9A 119.8 . . ?
C9A C10A C11A 121.5(2) . . ?
C9A C10A H10A 119.2 . . ?
C11A C10A H10A 119.2 . . ?
C10A C11A C12A 118.2(2) . . ?
C10A C11A C14A 119.0(2) . . ?
C12A C11A C14A 122.8(2) . . ?
C13A C12A C11A 120.6(2) . . ?
C13A C12A H12A 119.7 . . ?
C11A C12A H12A 119.7 . . ?
C12A C13A C8A 121.5(2) . . ?
C12A C13A H13A 119.3 . . ?
C8A C13A H13A 119.3 . . ?
O4A C14A C11A 120.4(2) . . ?
O4A C14A C15A 121.4(2) . . ?
C11A C14A C15A 118.2(2) . . ?
C14A C15A H15A 109.5 . . ?
C14A C15A H15B 109.5 . . ?
H15A C15A H15B 109.5 . . ?
C14A C15A H15C 109.5 . . ?
H15A C15A H15C 109.5 . . ?
H15B C15A H15C 109.5 . . ?
C21A C16A C17A 118.2(2) . . ?
C21A C16A C4A 122.3(2) . . ?
C17A C16A C4A 119.5(2) . . ?
C18A C17A C16A 120.9(2) . . ?
C18A C17A H17A 119.6 . . ?
C16A C17A H17A 119.6 . . ?
C17A C18A C19A 121.0(2) . . ?
C17A C18A H18A 119.5 . . ?
C19A C18A H18A 119.5 . . ?
C20A C19A C18A 118.0(2) . . ?
C20A C19A C22A 122.8(2) . . ?
C18A C19A C22A 119.2(2) . . ?
C21A C20A C19A 121.7(2) . . ?
C21A C20A H20A 119.2 . . ?
C19A C20A H20A 119.2 . . ?
C20A C21A C16A 120.3(2) . . ?
C20A C21A H21A 119.9 . . ?
C16A C21A H21A 119.9 . . ?
O5A C22A C19A 120.8(2) . . ?
O5A C22A C23A 120.0(2) . . ?
C19A C22A C23A 119.2(2) . . ?
C22A C23A H23A 109.5 . . ?
C22A C23A H23B 109.5 . . ?
H23A C23A H23B 109.5 . . ?
C22A C23A H23C 109.5 . . ?
H23A C23A H23C 109.5 . . ?
H23B C23A H23C 109.5 . . ?
C1B S1B C4B 93.50(10) . . ?
C2B O1B C5B 112.92(16) . . ?
C2B O1B C5D 111.0(7) . . ?
C3B O2B C6D 116.5(7) . . ?
C3B O2B C6B 112.41(16) . . ?
C7B O3B H3B 109.5 . . ?
O1B C5B C7B 105.9(2) . . ?
O1B C5B C6B 109.17(19) . . ?
C7B C5B C6B 112.8(3) . . ?
O1B C5B H5B 109.6 . . ?
C7B C5B H5B 109.6 . . ?
C6B C5B H5B 109.6 . . ?
O2B C6B C5B 111.42(19) . . ?
O2B C6B H6B1 109.3 . . ?
C5B C6B H6B1 109.3 . . ?
O2B C6B H6B2 109.3 . . ?
C5B C6B H6B2 109.3 . . ?
H6B1 C6B H6B2 108.0 . . ?
O3B C7B C5B 114.2(3) . . ?
O3B C7B H7B1 108.7 . . ?
C5B C7B H7B1 108.7 . . ?
O3B C7B H7B2 108.7 . . ?
C5B C7B H7B2 108.7 . . ?
H7B1 C7B H7B2 107.6 . . ?
C7D O3D H3D 109.5 . . ?
O1B C5D C7D 108.9(13) . . ?
O1B C5D C6D 117.1(11) . . ?
C7D C5D C6D 112.1(16) . . ?
O1B C5D H5D 106.0 . . ?
C7D C5D H5D 106.0 . . ?
C6D C5D H5D 106.0 . . ?
O2B C6D C5D 105.7(10) . . ?
O2B C6D H6D1 110.6 . . ?
C5D C6D H6D1 110.6 . . ?
O2B C6D H6D2 110.6 . . ?
C5D C6D H6D2 110.6 . . ?
H6D1 C6D H6D2 108.7 . . ?
O3D C7D C5D 121.0(12) . . ?
O3D C7D H7D1 107.1 . . ?
C5D C7D H7D1 107.1 . . ?
O3D C7D H7D2 107.1 . . ?
C5D C7D H7D2 107.1 . . ?
H7D1 C7D H7D2 106.8 . . ?
C2B C1B C8B 129.14(19) . . ?
C2B C1B S1B 109.90(15) . . ?
C8B C1B S1B 120.90(15) . . ?
O1B C2B C1B 123.67(18) . . ?
O1B C2B C3B 122.73(18) . . ?
C1B C2B C3B 113.60(18) . . ?
O2B C3B C4B 124.43(18) . . ?
O2B C3B C2B 122.12(18) . . ?
C4B C3B C2B 113.44(18) . . ?
C3B C4B C16B 131.12(19) . . ?
C3B C4B S1B 109.52(15) . . ?
C16B C4B S1B 119.35(15) . . ?
C13B C8B C9B 118.60(18) . . ?
C13B C8B C1B 119.94(18) . . ?
C9B C8B C1B 121.46(18) . . ?
C10B C9B C8B 120.18(19) . . ?
C10B C9B H9B 119.9 . . ?
C8B C9B H9B 119.9 . . ?
C9B C10B C11B 121.1(2) . . ?
C9B C10B H10B 119.4 . . ?
C11B C10B H10B 119.4 . . ?
C10B C11B C12B 118.91(19) . . ?
C10B C11B C14B 118.94(19) . . ?
C12B C11B C14B 122.14(19) . . ?
C13B C12B C11B 120.5(2) . . ?
C13B C12B H12B 119.8 . . ?
C11B C12B H12B 119.8 . . ?
C12B C13B C8B 120.68(19) . . ?
C12B C13B H13B 119.7 . . ?
C8B C13B H13B 119.7 . . ?
O4B C14B C11B 120.56(19) . . ?
O4B C14B C15B 121.12(19) . . ?
C11B C14B C15B 118.29(19) . . ?
C14B C15B H15D 109.5 . . ?
C14B C15B H15E 109.5 . . ?
H15D C15B H15E 109.5 . . ?
C14B C15B H15F 109.5 . . ?
H15D C15B H15F 109.5 . . ?
H15E C15B H15F 109.5 . . ?
C17B C16B C21B 117.74(19) . . ?
C17B C16B C4B 120.10(19) . . ?
C21B C16B C4B 122.17(19) . . ?
C18B C17B C16B 121.5(2) . . ?
C18B C17B H17B 119.2 . . ?
C16B C17B H17B 119.2 . . ?
C17B C18B C19B 120.4(2) . . ?
C17B C18B H18B 119.8 . . ?
C19B C18B H18B 119.8 . . ?
C20B C19B C18B 118.5(2) . . ?
C20B C19B C22B 119.3(2) . . ?
C18B C19B C22B 122.1(2) . . ?
C21B C20B C19B 121.4(2) . . ?
C21B C20B H20B 119.3 . . ?
C19B C20B H20B 119.3 . . ?
C20B C21B C16B 120.4(2) . . ?
C20B C21B H21B 119.8 . . ?
C16B C21B H21B 119.8 . . ?
O5B C22B C19B 120.3(2) . . ?
O5B C22B C23B 120.9(2) . . ?
C19B C22B C23B 118.7(2) . . ?
C22B C23B H23D 109.5 . . ?
C22B C23B H23E 109.5 . . ?
H23D C23B H23E 109.5 . . ?
C22B C23B H23F 109.5 . . ?
H23D C23B H23F 109.5 . . ?
H23E C23B H23F 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
C4A S1A C1A C2A 1.24(17) . . . . ?
C4A S1A C1A C8A -177.60(17) . . . . ?
C8A C1A C2A O1A -2.6(4) . . . . ?
S1A C1A C2A O1A 178.7(2) . . . . ?
C8A C1A C2A O1C -14.8(14) . . . . ?
S1A C1A C2A O1C 166.6(13) . . . . ?
C8A C1A C2A C3A 177.9(2) . . . . ?
S1A C1A C2A C3A -0.7(2) . . . . ?
O1A C2A C3A O2C -5.3(16) . . . . ?
O1C C2A C3A O2C 9(2) . . . . ?
C1A C2A C3A O2C 174.2(16) . . . . ?
O1A C2A C3A O2A 0.7(4) . . . . ?
O1C C2A C3A O2A 15.4(16) . . . . ?
C1A C2A C3A O2A -179.8(3) . . . . ?
O1A C2A C3A C4A -179.9(2) . . . . ?
O1C C2A C3A C4A -165.2(16) . . . . ?
C1A C2A C3A C4A -0.4(3) . . . . ?
O2C C3A C4A C16A 11(2) . . . . ?
O2A C3A C4A C16A 3.0(4) . . . . ?
C2A C3A C4A C16A -176.4(2) . . . . ?
O2C C3A C4A S1A -172(2) . . . . ?
O2A C3A C4A S1A -179.3(2) . . . . ?
C2A C3A C4A S1A 1.3(2) . . . . ?
C1A S1A C4A C3A -1.43(17) . . . . ?
C1A S1A C4A C16A 176.50(18) . . . . ?
O1C C2A O1A C5A -144(4) . . . . ?
C1A C2A O1A C5A 167.3(2) . . . . ?
C3A C2A O1A C5A -13.2(3) . . . . ?
O2C C3A O2A C6A 6(6) . . . . ?
C4A C3A O2A C6A 161.1(2) . . . . ?
C2A C3A O2A C6A -19.5(4) . . . . ?
C2A O1A C5A C6A 43.3(3) . . . . ?
C2A O1A C5A C7A 164.0(2) . . . . ?
C3A O2A C6A C5A 49.3(4) . . . . ?
O1A C5A C6A O2A -63.3(3) . . . . ?
C7A C5A C6A O2A 179.0(2) . . . . ?
O1A C5A C7A O3A 66.9(3) . . . . ?
C6A C5A C7A O3A -172.7(2) . . . . ?
O1A C2A O1C C5C 61(3) . . . . ?
C1A C2A O1C C5C -162.1(13) . . . . ?
C3A C2A O1C C5C 3(3) . . . . ?
O2A C3A O2C C6C -135(8) . . . . ?
C4A C3A O2C C6C -164.3(11) . . . . ?
C2A C3A O2C C6C 23(3) . . . . ?
C2A O1C C5C C6C -42(2) . . . . ?
C2A O1C C5C C7C -165.0(19) . . . . ?
C3A O2C C6C C5C -64(3) . . . . ?
O1C C5C C6C O2C 73.6(19) . . . . ?
C7C C5C C6C O2C -152.8(15) . . . . ?
O1C C5C C7C O3C 25(3) . . . . ?
C6C C5C C7C O3C -97(2) . . . . ?
C2A C1A C8A C9A -10.5(4) . . . . ?
S1A C1A C8A C9A 168.06(17) . . . . ?
C2A C1A C8A C13A 171.9(2) . . . . ?
S1A C1A C8A C13A -9.5(3) . . . . ?
C13A C8A C9A C10A -0.5(3) . . . . ?
C1A C8A C9A C10A -178.1(2) . . . . ?
C8A C9A C10A C11A 0.5(4) . . . . ?
C9A C10A C11A C12A 0.5(4) . . . . ?
C9A C10A C11A C14A -177.8(2) . . . . ?
C10A C11A C12A C13A -1.5(3) . . . . ?
C14A C11A C12A C13A 176.7(2) . . . . ?
C11A C12A C13A C8A 1.6(3) . . . . ?
C9A C8A C13A C12A -0.6(3) . . . . ?
C1A C8A C13A C12A 177.1(2) . . . . ?
C10A C11A C14A O4A 27.0(4) . . . . ?
C12A C11A C14A O4A -151.3(3) . . . . ?
C10A C11A C14A C15A -153.1(2) . . . . ?
C12A C11A C14A C15A 28.6(4) . . . . ?
C3A C4A C16A C21A 4.1(4) . . . . ?
S1A C4A C16A C21A -173.35(17) . . . . ?
C3A C4A C16A C17A -176.2(2) . . . . ?
S1A C4A C16A C17A 6.3(3) . . . . ?
C21A C16A C17A C18A 2.3(3) . . . . ?
C4A C16A C17A C18A -177.4(2) . . . . ?
C16A C17A C18A C19A -0.9(4) . . . . ?
C17A C18A C19A C20A -1.2(4) . . . . ?
C17A C18A C19A C22A 179.4(2) . . . . ?
C18A C19A C20A C21A 2.0(3) . . . . ?
C22A C19A C20A C21A -178.7(2) . . . . ?
C19A C20A C21A C16A -0.6(3) . . . . ?
C17A C16A C21A C20A -1.6(3) . . . . ?
C4A C16A C21A C20A 178.1(2) . . . . ?
C20A C19A C22A O5A 171.5(2) . . . . ?
C18A C19A C22A O5A -9.2(3) . . . . ?
C20A C19A C22A C23A -9.6(3) . . . . ?
C18A C19A C22A C23A 169.7(2) . . . . ?
C2B O1B C5B C7B -169.3(3) . . . . ?
C5D O1B C5B C7B -77.2(14) . . . . ?
C2B O1B C5B C6B -47.6(3) . . . . ?
C5D O1B C5B C6B 44.5(13) . . . . ?
C3B O2B C6B C5B -45.0(3) . . . . ?
C6D O2B C6B C5B 59.6(14) . . . . ?
O1B C5B C6B O2B 62.3(3) . . . . ?
C7B C5B C6B O2B 179.7(3) . . . . ?
O1B C5B C7B O3B 67.5(3) . . . . ?
C6B C5B C7B O3B -51.9(3) . . . . ?
C2B O1B C5D C7D 171(2) . . . . ?
C5B O1B C5D C7D 72(3) . . . . ?
C2B O1B C5D C6D 42.9(16) . . . . ?
C5B O1B C5D C6D -56.7(11) . . . . ?
C3B O2B C6D C5D 42.1(15) . . . . ?
C6B O2B C6D C5D -46.8(6) . . . . ?
O1B C5D C6D O2B -59(2) . . . . ?
C7D C5D C6D O2B 175(3) . . . . ?
O1B C5D C7D O3D -150(4) . . . . ?
C6D C5D C7D O3D -18(6) . . . . ?
C4B S1B C1B C2B -1.45(17) . . . . ?
C4B S1B C1B C8B 175.76(17) . . . . ?
C5B O1B C2B C1B -159.9(2) . . . . ?
C5D O1B C2B C1B 169.4(8) . . . . ?
C5B O1B C2B C3B 19.9(3) . . . . ?
C5D O1B C2B C3B -10.8(8) . . . . ?
C8B C1B C2B O1B 5.0(4) . . . . ?
S1B C1B C2B O1B -178.08(16) . . . . ?
C8B C1B C2B C3B -174.8(2) . . . . ?
S1B C1B C2B C3B 2.2(2) . . . . ?
C6D O2B C3B C4B 163.2(9) . . . . ?
C6B O2B C3B C4B -165.0(2) . . . . ?
C6D O2B C3B C2B -15.6(9) . . . . ?
C6B O2B C3B C2B 16.1(3) . . . . ?
O1B C2B C3B O2B -2.7(3) . . . . ?
C1B C2B C3B O2B 177.04(19) . . . . ?
O1B C2B C3B C4B 178.27(19) . . . . ?
C1B C2B C3B C4B -2.0(3) . . . . ?
O2B C3B C4B C16B 2.9(4) . . . . ?
C2B C3B C4B C16B -178.1(2) . . . . ?
O2B C3B C4B S1B -178.18(16) . . . . ?
C2B C3B C4B S1B 0.8(2) . . . . ?
C1B S1B C4B C3B 0.37(17) . . . . ?
C1B S1B C4B C16B 179.40(17) . . . . ?
C2B C1B C8B C13B 156.2(2) . . . . ?
S1B C1B C8B C13B -20.4(3) . . . . ?
C2B C1B C8B C9B -23.6(3) . . . . ?
S1B C1B C8B C9B 159.77(16) . . . . ?
C13B C8B C9B C10B -1.1(3) . . . . ?
C1B C8B C9B C10B 178.71(19) . . . . ?
C8B C9B C10B C11B -0.1(3) . . . . ?
C9B C10B C11B C12B 1.2(3) . . . . ?
C9B C10B C11B C14B -179.97(19) . . . . ?
C10B C11B C12B C13B -1.1(3) . . . . ?
C14B C11B C12B C13B -179.92(19) . . . . ?
C11B C12B C13B C8B 0.0(3) . . . . ?
C9B C8B C13B C12B 1.2(3) . . . . ?
C1B C8B C13B C12B -178.65(19) . . . . ?
C10B C11B C14B O4B 3.8(3) . . . . ?
C12B C11B C14B O4B -177.4(2) . . . . ?
C10B C11B C14B C15B -174.5(2) . . . . ?
C12B C11B C14B C15B 4.3(3) . . . . ?
C3B C4B C16B C17B -177.6(2) . . . . ?
S1B C4B C16B C17B 3.6(3) . . . . ?
C3B C4B C16B C21B 2.6(4) . . . . ?
S1B C4B C16B C21B -176.18(17) . . . . ?
C21B C16B C17B C18B 0.8(3) . . . . ?
C4B C16B C17B C18B -179.0(2) . . . . ?
C16B C17B C18B C19B 0.3(3) . . . . ?
C17B C18B C19B C20B -0.8(3) . . . . ?
C17B C18B C19B C22B 178.5(2) . . . . ?
C18B C19B C20B C21B 0.2(3) . . . . ?
C22B C19B C20B C21B -179.1(2) . . . . ?
C19B C20B C21B C16B 1.0(3) . . . . ?
C17B C16B C21B C20B -1.4(3) . . . . ?
C4B C16B C21B C20B 178.4(2) . . . . ?
C20B C19B C22B O5B 8.8(4) . . . . ?
C18B C19B C22B O5B -170.5(2) . . . . ?
C20B C19B C22B C23B -170.0(2) . . . . ?
C18B C19B C22B C23B 10.8(3) . . . . ?

_refine_diff_density_max         0.651
_refine_diff_density_min         -0.480
_refine_diff_density_rms         0.065

_shelxl_version_number           2013-3



####################################################################### 
# 
# 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_123
_database_code_depnum_ccdc_archive 'CCDC 1055681'
_audit_update_record             
;
2015-03-24 deposited with the CCDC.
2015-06-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
"2-((5,7-Bis(4'-propylbiphenyl-4-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-2-yl)methoxy)acetic acid"
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C39 H38  O5 S'
_chemical_formula_weight         618.75

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'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.864(2)
_cell_length_b                   10.911(2)
_cell_length_c                   30.296(6)
_cell_angle_alpha                86.07(3)
_cell_angle_beta                 88.87(3)
_cell_angle_gamma                62.68(3)
_cell_volume                     3182.8(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.291
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             1558
_exptl_absorpt_coefficient_mu    0.147
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(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 P4'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            25057
_diffrn_reflns_av_R_equivalents  0.0387
_diffrn_reflns_av_sigmaI/netI    0.0662
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_theta_min         3.31
_diffrn_reflns_theta_max         29.03
_reflns_number_total             14552
_reflns_number_gt                10675
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_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)+(0.0621P)²+7.8572P] 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         14552
_refine_ls_number_parameters     817
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1368
_refine_ls_R_factor_gt           0.1028
_refine_ls_wR_factor_ref         0.2503
_refine_ls_wR_factor_gt          0.2286
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_restrained_S_all      1.089
_refine_ls_shift/su_max          0.101
_refine_ls_shift/su_mean         0.002

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
S1 S 0.23567(11) 0.83558(10) 0.37530(3) 0.0389(2) Uani 1 1 d . . .
O1 O 0.3003(3) 0.5936(3) 0.48066(9) 0.0393(7) Uani 1 1 d . . .
O2 O 0.2190(3) 0.8734(3) 0.50214(9) 0.0420(7) Uani 1 1 d . . .
O4 O 0.4622(4) 0.1678(3) 0.49499(10) 0.0551(9) Uani 1 1 d . . .
O5 O 0.4585(4) 0.0428(3) 0.55568(11) 0.0574(9) Uani 1 1 d . . .
H5 H 0.4800 -0.0178 0.5382 0.086 Uiso 1 1 calc R . .
C8 C 0.3988(4) 0.3079(4) 0.33641(13) 0.0338(8) Uani 1 1 d . . .
C5 C 0.3224(4) 0.5515(4) 0.38148(13) 0.0333(8) Uani 1 1 d . . .
C1 C 0.2825(4) 0.6778(4) 0.40461(13) 0.0341(8) Uani 1 1 d . . .
C20 C 0.1551(4) 1.0756(4) 0.41853(13) 0.0329(8) Uani 1 1 d . . .
C3 C 0.2322(4) 0.8356(4) 0.45935(13) 0.0352(8) Uani 1 1 d . . .
C2 C 0.2746(4) 0.6965(4) 0.44889(13) 0.0335(8) Uani 1 1 d . . .
C37 C 0.3258(5) 0.5146(4) 0.55590(13) 0.0388(9) Uani 1 1 d . . .
H37A H 0.3824 0.5144 0.5803 0.047 Uiso 1 1 calc R . .
H37B H 0.2364 0.5302 0.5676 0.047 Uiso 1 1 calc R . .
C7 C 0.4020(4) 0.3049(4) 0.38245(13) 0.0354(8) Uani 1 1 d . . .
H7 H 0.4305 0.2207 0.3987 0.042 Uiso 1 1 calc R . .
C11 C 0.4430(4) 0.1771(4) 0.31356(13) 0.0357(9) Uani 1 1 d . . .
C6 C 0.3642(4) 0.4230(4) 0.40454(13) 0.0355(8) Uani 1 1 d . . .
H6 H 0.3665 0.4171 0.4353 0.043 Uiso 1 1 calc R . .
C9 C 0.3550(5) 0.4368(4) 0.31327(14) 0.0438(10) Uani 1 1 d . . .
H9 H 0.3512 0.4426 0.2825 0.053 Uiso 1 1 calc R . .
C23 C 0.0527(4) 1.3672(4) 0.40759(13) 0.0341(8) Uani 1 1 d . . .
C10 C 0.3175(5) 0.5551(4) 0.33515(14) 0.0411(10) Uani 1 1 d . . .
H10 H 0.2882 0.6393 0.3189 0.049 Uiso 1 1 calc R . .
C26 C -0.0037(4) 1.5206(4) 0.40116(14) 0.0362(9) Uani 1 1 d . . .
C4 C 0.2067(4) 0.9255(4) 0.42293(13) 0.0354(8) Uani 1 1 d . . .
C12 C 0.4361(5) 0.0642(5) 0.33552(14) 0.0441(10) Uani 1 1 d . . .
H12 H 0.3978 0.0728 0.3636 0.053 Uiso 1 1 calc R . .
C14 C 0.5408(5) -0.0781(5) 0.27400(14) 0.0445(10) Uani 1 1 d . . .
C16 C 0.4967(5) 0.1602(4) 0.27136(14) 0.0429(10) Uani 1 1 d . . .
H16 H 0.5007 0.2345 0.2557 0.051 Uiso 1 1 calc R . .
C24 C 0.1138(5) 1.2932(4) 0.44707(15) 0.0461(11) Uani 1 1 d . . .
H24 H 0.1212 1.3405 0.4704 0.055 Uiso 1 1 calc R . .
C38 C 0.3996(5) 0.2745(4) 0.56373(14) 0.0452(10) Uani 1 1 d . . .
H38A H 0.3116 0.2930 0.5773 0.054 Uiso 1 1 calc R . .
H38B H 0.4678 0.2514 0.5871 0.054 Uiso 1 1 calc R . .
C39 C 0.4435(5) 0.1559(4) 0.53468(14) 0.0408(9) Uani 1 1 d . . .
C15 C 0.5445(5) 0.0358(5) 0.25183(14) 0.0472(11) Uani 1 1 d . . .
H15 H 0.5798 0.0283 0.2234 0.057 Uiso 1 1 calc R . .
C21 C 0.0957(6) 1.1501(5) 0.37923(16) 0.0535(12) Uani 1 1 d . . .
H21 H 0.0891 1.1033 0.3556 0.064 Uiso 1 1 calc R . .
C13 C 0.4856(5) -0.0612(5) 0.31614(14) 0.0470(11) Uani 1 1 d . . .
H13 H 0.4815 -0.1357 0.3318 0.056 Uiso 1 1 calc R . .
C29 C -0.1129(5) 1.8120(4) 0.38733(16) 0.0451(10) Uani 1 1 d . . .
C28 C -0.0509(5) 1.7429(4) 0.42710(16) 0.0449(10) Uani 1 1 d . . .
H28 H -0.0452 1.7930 0.4499 0.054 Uiso 1 1 calc R . .
C27 C 0.0030(5) 1.6001(4) 0.43363(16) 0.0447(10) Uani 1 1 d . . .
H27 H 0.0448 1.5569 0.4607 0.054 Uiso 1 1 calc R . .
C25 C 0.1642(5) 1.1510(4) 0.45271(15) 0.0445(10) Uani 1 1 d . . .
H25 H 0.2045 1.1051 0.4796 0.053 Uiso 1 1 calc R . .
C22 C 0.0457(5) 1.2925(4) 0.37381(15) 0.0500(11) Uani 1 1 d . . .
H22 H 0.0065 1.3383 0.3468 0.060 Uiso 1 1 calc R . .
C35 C 0.2412(7) 0.7653(5) 0.53423(16) 0.0708(18) Uani 1 1 d . . .
H35A H 0.2947 0.7729 0.5582 0.085 Uiso 1 1 calc R . .
H35B H 0.1515 0.7829 0.5461 0.085 Uiso 1 1 calc R . .
C32 C -0.1704(6) 1.9678(5) 0.38082(19) 0.0585(13) Uani 1 1 d . . .
H32A H -0.2655 2.0103 0.3908 0.070 Uiso 1 1 calc R . .
H32B H -0.1179 1.9961 0.3996 0.070 Uiso 1 1 calc R . .
C33 C -0.1678(6) 2.0232(5) 0.3343(2) 0.0652(15) Uani 1 1 d . . .
H33A H -0.2230 1.9985 0.3154 0.078 Uiso 1 1 calc R . .
H33B H -0.0733 1.9799 0.3238 0.078 Uiso 1 1 calc R . .
C19 C 0.6571(8) -0.4664(6) 0.2540(2) 0.084(2) Uani 1 1 d . . .
H19A H 0.5863 -0.4634 0.2349 0.126 Uiso 1 1 calc R . .
H19B H 0.6857 -0.5447 0.2750 0.126 Uiso 1 1 calc R . .
H19C H 0.7351 -0.4742 0.2368 0.126 Uiso 1 1 calc R . .
C31 C -0.0672(7) 1.5911(5) 0.36153(17) 0.0704(18) Uani 1 1 d . . .
H31 H -0.0747 1.5416 0.3389 0.084 Uiso 1 1 calc R . .
C17 C 0.5925(7) -0.2131(6) 0.25248(18) 0.0710(17) Uani 1 1 d . . .
H17A H 0.5334 -0.1973 0.2269 0.085 Uiso 1 1 calc R . .
H17B H 0.6845 -0.2363 0.2415 0.085 Uiso 1 1 calc R . .
C30 C -0.1198(7) 1.7340(5) 0.35477(18) 0.078(2) Uani 1 1 d . . .
H30 H -0.1605 1.7773 0.3276 0.093 Uiso 1 1 calc R . .
C18 C 0.6005(8) -0.3346(6) 0.2785(2) 0.089(2) Uani 1 1 d . . .
H18A H 0.5084 -0.3142 0.2888 0.107 Uiso 1 1 calc R . .
H18B H 0.6587 -0.3512 0.3044 0.107 Uiso 1 1 calc R . .
C34 C -0.2233(6) 2.1801(5) 0.3302(2) 0.0785(19) Uani 1 1 d . . .
H34A H -0.3184 2.2238 0.3391 0.118 Uiso 1 1 calc R . .
H34B H -0.2166 2.2097 0.3001 0.118 Uiso 1 1 calc R . .
H34C H -0.1696 2.2054 0.3490 0.118 Uiso 1 1 calc R . .
O3 O 0.3868(7) 0.3900(4) 0.53862(13) 0.124(2) Uani 1 1 d . . .
C36 C 0.3060(9) 0.6291(5) 0.52319(16) 0.093(3) Uani 1 1 d . . .
H36 H 0.4016 0.6159 0.5229 0.111 Uiso 1 1 calc R . .
S2 S 0.75253(12) 0.28231(11) 0.12565(4) 0.0408(3) Uani 1 1 d . . .
O6 O 0.8054(3) 0.0845(3) 0.02043(9) 0.0401(7) Uani 1 1 d . . .
O7 O 0.7215(3) 0.3736(3) -0.00123(9) 0.0446(7) Uani 1 1 d . . .
O9 O 0.9629(4) -0.3349(3) 0.00537(10) 0.0556(9) Uani 1 1 d . . .
C62 C 0.9213(4) -0.2634(4) 0.16486(13) 0.0358(8) Uani 1 1 d . . .
C59 C 0.8385(4) 0.0010(4) 0.11939(13) 0.0360(9) Uani 1 1 d . . .
O10 O 0.9536(4) -0.4332(3) -0.05579(11) 0.0594(10) Uani 1 1 d . . .
H10A H 0.9699 -0.4997 -0.0383 0.089 Uiso 1 1 calc R . .
C65 C 0.9686(4) -0.4042(4) 0.18750(13) 0.0365(9) Uani 1 1 d . . .
C63 C 0.8824(5) -0.1455(4) 0.18779(14) 0.0444(10) Uani 1 1 d . . .
H63 H 0.8842 -0.1531 0.2186 0.053 Uiso 1 1 calc R . .
C44 C 0.6669(4) 0.5411(4) 0.08183(14) 0.0357(9) Uani 1 1 d . . .
C76 C 0.8206(5) 0.0385(4) -0.05498(13) 0.0393(9) Uani 1 1 d . . .
H76A H 0.7291 0.0584 -0.0654 0.047 Uiso 1 1 calc R . .
H76B H 0.8716 0.0501 -0.0802 0.047 Uiso 1 1 calc R . .
C50 C 0.5054(4) 0.9796(4) 0.09773(13) 0.0352(8) Uani 1 1 d . . .
C40 C 0.7958(4) 0.1367(4) 0.09643(13) 0.0345(8) Uani 1 1 d . . .
C64 C 0.8410(5) -0.0167(5) 0.16588(14) 0.0447(10) Uani 1 1 d . . .
H64 H 0.8140 0.0601 0.1824 0.054 Uiso 1 1 calc R . .
C47 C 0.5630(4) 0.8292(4) 0.09154(13) 0.0335(8) Uani 1 1 d . . .
C42 C 0.7399(4) 0.3178(4) 0.04144(14) 0.0366(9) Uani 1 1 d . . .
C43 C 0.7178(4) 0.3927(4) 0.07802(14) 0.0365(9) Uani 1 1 d . . .
C41 C 0.7832(4) 0.1746(4) 0.05235(13) 0.0353(8) Uani 1 1 d . . .
C61 C 0.9181(4) -0.2458(4) 0.11859(14) 0.0403(9) Uani 1 1 d . . .
H61 H 0.9442 -0.3227 0.1022 0.048 Uiso 1 1 calc R . .
C66 C 0.9573(5) -0.5070(4) 0.16617(15) 0.0463(10) Uani 1 1 d . . .
H66 H 0.9171 -0.4866 0.1381 0.056 Uiso 1 1 calc R . .
C70 C 1.0277(5) -0.4392(4) 0.22956(13) 0.0414(10) Uani 1 1 d . . .
H70 H 1.0353 -0.3721 0.2450 0.050 Uiso 1 1 calc R . .
C53 C 0.3967(5) 1.2661(4) 0.11112(15) 0.0428(10) Uani 1 1 d . . .
C60 C 0.8780(4) -0.1191(4) 0.09667(14) 0.0374(9) Uani 1 1 d . . .
H60 H 0.8768 -0.1124 0.0659 0.045 Uiso 1 1 calc R . .
C69 C 1.0760(5) -0.5725(5) 0.24902(14) 0.0450(10) Uani 1 1 d . . .
H69 H 1.1162 -0.5929 0.2771 0.054 Uiso 1 1 calc R . .
C52 C 0.4637(5) 1.2113(4) 0.07278(15) 0.0443(10) Uani 1 1 d . . .
H52 H 0.4733 1.2698 0.0507 0.053 Uiso 1 1 calc R . .
C77 C 0.8910(5) -0.1969(4) -0.06316(15) 0.0474(11) Uani 1 1 d . . .
H77A H 0.9540 -0.2102 -0.0876 0.057 Uiso 1 1 calc R . .
H77B H 0.7996 -0.1708 -0.0753 0.057 Uiso 1 1 calc R . .
C46 C 0.6147(5) 0.7721(4) 0.05145(15) 0.0457(11) Uani 1 1 d . . .
H46 H 0.6161 0.8290 0.0273 0.055 Uiso 1 1 calc R . .
C78 C 0.9394(5) -0.3287(4) -0.03426(15) 0.0435(10) Uani 1 1 d . . .
C67 C 1.0042(5) -0.6386(5) 0.18558(15) 0.0498(11) Uani 1 1 d . . .
H67 H 0.9947 -0.7048 0.1703 0.060 Uiso 1 1 calc R . .
C56 C 0.3412(5) 1.4182(4) 0.11814(17) 0.0533(12) Uani 1 1 d . . .
H56A H 0.3884 1.4557 0.0982 0.064 Uiso 1 1 calc R . .
H56B H 0.2436 1.4651 0.1101 0.064 Uiso 1 1 calc R . .
C68 C 1.0656(5) -0.6754(4) 0.22762(14) 0.0421(10) Uani 1 1 d . . .
C45 C 0.6646(5) 0.6308(4) 0.04677(15) 0.0473(11) Uani 1 1 d . . .
H45 H 0.6972 0.5960 0.0194 0.057 Uiso 1 1 calc R . .
C51 C 0.5176(5) 1.0714(4) 0.06608(15) 0.0432(10) Uani 1 1 d . . .
H51 H 0.5628 1.0386 0.0398 0.052 Uiso 1 1 calc R . .
C55 C 0.4336(6) 1.0355(4) 0.13571(16) 0.0555(13) Uani 1 1 d . . .
H55 H 0.4202 0.9781 0.1573 0.067 Uiso 1 1 calc R . .
C54 C 0.3812(6) 1.1752(5) 0.14216(16) 0.0596(14) Uani 1 1 d . . .
H54 H 0.3344 1.2087 0.1681 0.072 Uiso 1 1 calc R . .
C49 C 0.6188(6) 0.5988(5) 0.12209(16) 0.0593(14) Uani 1 1 d . . .
H49 H 0.6209 0.5418 0.1467 0.071 Uiso 1 1 calc R . .
C48 C 0.5683(6) 0.7382(5) 0.12627(15) 0.0577(14) Uani 1 1 d . . .
H48 H 0.5362 0.7727 0.1537 0.069 Uiso 1 1 calc R . .
C57 C 0.3570(5) 1.4511(5) 0.16467(17) 0.0536(12) Uani 1 1 d . . .
H57A H 0.4542 1.4031 0.1732 0.064 Uiso 1 1 calc R . .
H57B H 0.3074 1.4167 0.1847 0.064 Uiso 1 1 calc R . .
O8 O 0.8864(7) -0.0937(4) -0.03796(13) 0.122(2) Uani 1 1 d . . .
C72 C 1.1162(9) -0.9259(6) 0.2249(2) 0.101(3) Uani 1 1 d . . .
H72A H 1.1697 -0.9335 0.1983 0.121 Uiso 1 1 calc R . .
H72B H 1.0212 -0.8962 0.2157 0.121 Uiso 1 1 calc R . .
C58 C 0.3030(6) 1.6053(5) 0.1698(2) 0.0677(16) Uani 1 1 d . . .
H58A H 0.3462 1.6418 0.1484 0.101 Uiso 1 1 calc R . .
H58B H 0.3244 1.6192 0.1990 0.101 Uiso 1 1 calc R . .
H58C H 0.2044 1.6521 0.1651 0.101 Uiso 1 1 calc R . .
C75 C 0.8074(9) 0.1376(5) -0.02217(16) 0.091(3) Uani 1 1 d . . .
H75 H 0.9030 0.1242 -0.0224 0.109 Uiso 1 1 calc R . .
C74 C 0.7401(8) 0.2781(5) -0.03349(16) 0.0724(18) Uani 1 1 d . . .
H74A H 0.6489 0.2997 -0.0448 0.087 Uiso 1 1 calc R . .
H74B H 0.7900 0.2962 -0.0579 0.087 Uiso 1 1 calc R . .
C71 C 1.1186(7) -0.8197(5) 0.24918(18) 0.0651(15) Uani 1 1 d . . .
H71A H 1.2137 -0.8501 0.2584 0.078 Uiso 1 1 calc R . .
H71B H 1.0656 -0.8133 0.2759 0.078 Uiso 1 1 calc R . .
C73 C 1.1695(7) -1.0679(6) 0.2477(2) 0.0773(18) Uani 1 1 d . . .
H73A H 1.2586 -1.0945 0.2609 0.116 Uiso 1 1 calc R . .
H73B H 1.1779 -1.1327 0.2265 0.116 Uiso 1 1 calc R . .
H73C H 1.1060 -1.0673 0.2703 0.116 Uiso 1 1 calc R . .


_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 C1 1.736(4) . ?
S1 C4 1.742(4) . ?
O1 C2 1.357(5) . ?
O1 C36 1.381(6) . ?
O2 C3 1.372(5) . ?
O2 C35 1.410(5) . ?
O4 C39 1.224(5) . ?
O5 C39 1.291(5) . ?
C8 C7 1.394(5) . ?
C8 C9 1.399(6) . ?
C8 C11 1.497(5) . ?
C5 C6 1.398(5) . ?
C5 C10 1.403(6) . ?
C5 C1 1.466(5) . ?
C1 C2 1.366(5) . ?
C20 C21 1.383(6) . ?
C20 C25 1.398(6) . ?
C20 C4 1.465(5) . ?
C3 C4 1.367(5) . ?
C3 C2 1.426(5) . ?
C37 O3 1.349(5) . ?
C37 C36 1.477(6) . ?
C7 C6 1.378(5) . ?
C11 C16 1.383(5) . ?
C11 C12 1.392(6) . ?
C9 C10 1.377(6) . ?
C23 C22 1.376(6) . ?
C23 C24 1.389(6) . ?
C23 C26 1.494(5) . ?
C26 C27 1.380(6) . ?
C26 C31 1.388(6) . ?
C12 C13 1.389(6) . ?
C14 C13 1.387(6) . ?
C14 C15 1.388(6) . ?
C14 C17 1.506(6) . ?
C16 C15 1.383(6) . ?
C24 C25 1.387(6) . ?
C38 O3 1.378(5) . ?
C38 C39 1.500(6) . ?
C21 C22 1.389(6) . ?
C29 C30 1.371(7) . ?
C29 C28 1.384(6) . ?
C29 C32 1.518(6) . ?
C28 C27 1.391(6) . ?
C35 C36 1.383(7) . ?
C32 C33 1.500(8) . ?
C33 C34 1.529(7) . ?
C19 C18 1.520(7) . ?
C31 C30 1.393(7) . ?
C17 C18 1.464(8) . ?
S2 C40 1.738(4) . ?
S2 C43 1.744(4) . ?
O6 C41 1.364(5) . ?
O6 C75 1.382(6) . ?
O7 C42 1.368(5) . ?
O7 C74 1.421(5) . ?
O9 C78 1.223(5) . ?
C62 C63 1.388(6) . ?
C62 C61 1.401(6) . ?
C62 C65 1.497(5) . ?
C59 C60 1.404(5) . ?
C59 C64 1.408(6) . ?
C59 C40 1.460(6) . ?
O10 C78 1.298(5) . ?
C65 C70 1.386(6) . ?
C65 C66 1.386(6) . ?
C63 C64 1.386(6) . ?
C44 C45 1.387(6) . ?
C44 C49 1.391(6) . ?
C44 C43 1.463(5) . ?
C76 O8 1.351(5) . ?
C76 C75 1.475(6) . ?
C50 C51 1.387(6) . ?
C50 C55 1.389(6) . ?
C50 C47 1.489(5) . ?
C40 C41 1.361(6) . ?
C47 C48 1.379(6) . ?
C47 C46 1.391(5) . ?
C42 C43 1.374(5) . ?
C42 C41 1.427(6) . ?
C61 C60 1.369(6) . ?
C66 C67 1.375(6) . ?
C70 C69 1.390(6) . ?
C53 C52 1.378(6) . ?
C53 C54 1.384(6) . ?
C53 C56 1.512(6) . ?
C69 C68 1.383(6) . ?
C52 C51 1.391(6) . ?
C77 O8 1.385(5) . ?
C77 C78 1.504(6) . ?
C46 C45 1.397(6) . ?
C67 C68 1.395(6) . ?
C56 C57 1.510(7) . ?
C68 C71 1.509(6) . ?
C55 C54 1.387(6) . ?
C49 C48 1.374(6) . ?
C57 C58 1.524(6) . ?
C72 C71 1.425(8) . ?
C72 C73 1.502(8) . ?
C75 C74 1.382(7) . ?

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 S1 C4 93.61(19) . . ?
C2 O1 C36 114.4(3) . . ?
C3 O2 C35 114.0(3) . . ?
C7 C8 C9 117.1(4) . . ?
C7 C8 C11 120.3(4) . . ?
C9 C8 C11 122.5(4) . . ?
C6 C5 C10 117.1(4) . . ?
C6 C5 C1 121.6(4) . . ?
C10 C5 C1 121.3(4) . . ?
C2 C1 C5 130.0(4) . . ?
C2 C1 S1 109.2(3) . . ?
C5 C1 S1 120.8(3) . . ?
C21 C20 C25 116.4(4) . . ?
C21 C20 C4 120.6(4) . . ?
C25 C20 C4 122.9(4) . . ?
C4 C3 O2 124.1(4) . . ?
C4 C3 C2 113.6(4) . . ?
O2 C3 C2 122.4(4) . . ?
O1 C2 C1 123.6(3) . . ?
O1 C2 C3 122.1(3) . . ?
C1 C2 C3 114.3(4) . . ?
O3 C37 C36 112.8(4) . . ?
C6 C7 C8 121.8(4) . . ?
C16 C11 C12 117.2(4) . . ?
C16 C11 C8 122.8(4) . . ?
C12 C11 C8 120.0(4) . . ?
C7 C6 C5 121.1(4) . . ?
C10 C9 C8 121.3(4) . . ?
C22 C23 C24 116.8(4) . . ?
C22 C23 C26 120.4(4) . . ?
C24 C23 C26 122.8(4) . . ?
C9 C10 C5 121.5(4) . . ?
C27 C26 C31 116.2(4) . . ?
C27 C26 C23 122.8(4) . . ?
C31 C26 C23 121.0(4) . . ?
C3 C4 C20 131.5(4) . . ?
C3 C4 S1 109.3(3) . . ?
C20 C4 S1 119.1(3) . . ?
C13 C12 C11 120.9(4) . . ?
C13 C14 C15 117.3(4) . . ?
C13 C14 C17 121.9(4) . . ?
C15 C14 C17 120.9(4) . . ?
C15 C16 C11 121.9(4) . . ?
C23 C24 C25 122.1(4) . . ?
O3 C38 C39 109.3(4) . . ?
O4 C39 O5 124.3(4) . . ?
O4 C39 C38 122.2(4) . . ?
O5 C39 C38 113.4(4) . . ?
C16 C15 C14 121.1(4) . . ?
C20 C21 C22 122.3(4) . . ?
C14 C13 C12 121.6(4) . . ?
C30 C29 C28 117.2(4) . . ?
C30 C29 C32 122.3(5) . . ?
C28 C29 C32 120.5(4) . . ?
C29 C28 C27 121.3(4) . . ?
C26 C27 C28 121.9(4) . . ?
C24 C25 C20 121.0(4) . . ?
C23 C22 C21 121.4(4) . . ?
C36 C35 O2 120.6(4) . . ?
C33 C32 C29 115.5(4) . . ?
C32 C33 C34 112.9(5) . . ?
C26 C31 C30 121.9(5) . . ?
C18 C17 C14 119.2(4) . . ?
C29 C30 C31 121.4(5) . . ?
C17 C18 C19 115.1(5) . . ?
C37 O3 C38 119.7(4) . . ?
O1 C36 C35 121.7(5) . . ?
O1 C36 C37 111.0(4) . . ?
C35 C36 C37 121.4(4) . . ?
C40 S2 C43 93.82(19) . . ?
C41 O6 C75 114.5(3) . . ?
C42 O7 C74 114.0(3) . . ?
C63 C62 C61 116.7(4) . . ?
C63 C62 C65 122.8(4) . . ?
C61 C62 C65 120.5(4) . . ?
C60 C59 C64 115.9(4) . . ?
C60 C59 C40 122.3(4) . . ?
C64 C59 C40 121.7(4) . . ?
C70 C65 C66 117.1(4) . . ?
C70 C65 C62 122.6(4) . . ?
C66 C65 C62 120.3(4) . . ?
C64 C63 C62 121.5(4) . . ?
C45 C44 C49 116.5(4) . . ?
C45 C44 C43 123.2(4) . . ?
C49 C44 C43 120.3(4) . . ?
O8 C76 C75 112.0(4) . . ?
C51 C50 C55 116.5(4) . . ?
C51 C50 C47 122.5(4) . . ?
C55 C50 C47 120.9(4) . . ?
C41 C40 C59 130.2(4) . . ?
C41 C40 S2 108.7(3) . . ?
C59 C40 S2 121.1(3) . . ?
C63 C64 C59 121.9(4) . . ?
C48 C47 C46 116.4(4) . . ?
C48 C47 C50 120.7(4) . . ?
C46 C47 C50 123.0(4) . . ?
O7 C42 C43 124.1(4) . . ?
O7 C42 C41 122.8(4) . . ?
C43 C42 C41 113.0(4) . . ?
C42 C43 C44 130.8(4) . . ?
C42 C43 S2 109.2(3) . . ?
C44 C43 S2 119.9(3) . . ?
C40 C41 O6 123.3(4) . . ?
C40 C41 C42 115.2(4) . . ?
O6 C41 C42 121.5(4) . . ?
C60 C61 C62 122.2(4) . . ?
C67 C66 C65 121.6(4) . . ?
C65 C70 C69 121.3(4) . . ?
C52 C53 C54 116.4(4) . . ?
C52 C53 C56 121.3(4) . . ?
C54 C53 C56 122.3(4) . . ?
C61 C60 C59 121.8(4) . . ?
C68 C69 C70 121.6(4) . . ?
C53 C52 C51 122.1(4) . . ?
O8 C77 C78 108.8(4) . . ?
C47 C46 C45 121.1(4) . . ?
O9 C78 O10 124.3(4) . . ?
O9 C78 C77 122.7(4) . . ?
O10 C78 C77 113.0(4) . . ?
C66 C67 C68 121.8(4) . . ?
C57 C56 C53 115.2(4) . . ?
C69 C68 C67 116.6(4) . . ?
C69 C68 C71 121.0(4) . . ?
C67 C68 C71 122.4(4) . . ?
C44 C45 C46 121.8(4) . . ?
C50 C51 C52 121.4(4) . . ?
C54 C55 C50 121.5(4) . . ?
C55 C54 C53 122.0(4) . . ?
C48 C49 C44 121.3(4) . . ?
C49 C48 C47 122.9(4) . . ?
C56 C57 C58 113.2(5) . . ?
C76 O8 C77 118.4(4) . . ?
C71 C72 C73 117.9(6) . . ?
C74 C75 O6 121.7(5) . . ?
C74 C75 C76 120.1(5) . . ?
O6 C75 C76 111.3(4) . . ?
C75 C74 O7 120.0(5) . . ?
C72 C71 C68 119.6(5) . . ?

_diffrn_measured_fraction_theta_max 0.857
_diffrn_reflns_theta_full        29.03
_diffrn_measured_fraction_theta_full 0.857
_refine_diff_density_max         1.032
_refine_diff_density_min         -1.111
_refine_diff_density_rms         0.069
