# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_dithiin-5b
_database_code_depnum_ccdc_archive 'CCDC 1529672'
_audit_update_record             
;
2017-01-25 deposited with the CCDC.
2017-02-20 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C16 H12 O2 S3'
_chemical_formula_moiety         'C16 H12 O2 S3'
_chemical_formula_weight         332.45
_chemical_melting_point          ?
_chemical_absolute_configuration ?

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P n a 21'
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_Int_Tables_number      33
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 1/2-X,1/2+Y,1/2+Z
3 1/2+X,1/2-Y,+Z
4 -X,-Y,1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   17.004(9)
_cell_length_b                   7.497(4)
_cell_length_c                   23.151(11)
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_volume                     2951(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    6543
_cell_measurement_theta_min      3.10
_cell_measurement_theta_max      27.48
_cell_measurement_temperature    293
#------------------------------------------------------------------------------
_exptl_crystal_description       rod
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.060
_exptl_crystal_density_diffrn    1.496
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1376.00
_exptl_absorpt_coefficient_mu    0.502
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.672
_exptl_absorpt_correction_T_max  0.904

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      293
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku Mercury70'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.314
_diffrn_reflns_number            17110
_diffrn_reflns_av_R_equivalents  0.0782
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measured_fraction_theta_full 0.984
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             5096
_reflns_number_gt                3452
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0811
_refine_ls_wR_factor_ref         0.2058
_refine_ls_number_restraints     1
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         5089
_refine_ls_number_parameters     379
_refine_ls_goodness_of_fit_ref   0.981
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.1178P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         1.420
_refine_diff_density_min         -0.520
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
'Flack, H. D. (1983), Acta Cryst. A39, 876-881.  2447 Friedel Pairs'
_refine_ls_abs_structure_Flack   -0.01(15)

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 for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.1246 0.1234
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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 0.75800(10) 1.0550(3) 0.29434(9) 0.0482(5) Uani 1.0 4 d . . .
S2 S 0.70111(12) 1.2377(3) 0.24274(9) 0.0529(6) Uani 1.0 4 d . . .
S3 S 0.48215(10) 1.0840(3) 0.32130(8) 0.0462(5) Uani 1.0 4 d . . .
S4 S 0.47874(10) 0.5477(3) 0.38909(9) 0.0494(5) Uani 1.0 4 d . . .
S5 S 0.53870(12) 0.7239(3) 0.44293(9) 0.0506(6) Uani 1.0 4 d . . .
S6 S 0.75440(10) 0.5818(3) 0.36034(8) 0.0451(5) Uani 1.0 4 d . . .
O1 O 0.7711(4) 1.1048(8) 0.5165(3) 0.0580(15) Uani 1.0 4 d . . .
O2 O 0.6221(3) 1.1712(9) 0.5269(3) 0.0605(15) Uani 1.0 4 d . . .
O3 O 0.4639(3) 0.6297(8) 0.1682(3) 0.0534(15) Uani 1.0 4 d . . .
O4 O 0.6132(4) 0.6987(9) 0.1579(3) 0.0622(16) Uani 1.0 4 d . . .
C1 C 0.7127(4) 1.1028(9) 0.3620(4) 0.0402(16) Uani 1.0 4 d . . .
C2 C 0.7628(5) 1.0938(9) 0.4112(4) 0.0427(18) Uani 1.0 4 d . . .
C3 C 0.7301(5) 1.1140(11) 0.4659(3) 0.0464(18) Uani 1.0 4 d . . .
C4 C 0.6486(4) 1.1500(10) 0.4714(3) 0.0396(16) Uani 1.0 4 d . . .
C5 C 0.6026(5) 1.1622(10) 0.4222(4) 0.0455(18) Uani 1.0 4 d . . .
C6 C 0.6343(4) 1.1358(9) 0.3670(3) 0.0383(15) Uani 1.0 4 d . . .
C7 C 0.5826(4) 1.1360(9) 0.3164(4) 0.0403(17) Uani 1.0 4 d . . .
C8 C 0.6037(5) 1.1736(10) 0.2606(3) 0.0438(18) Uani 1.0 4 d . . .
C9 C 0.5392(4) 1.1590(10) 0.2197(4) 0.0409(17) Uani 1.0 4 d . . .
C10 C 0.5389(5) 1.1847(13) 0.1597(4) 0.056(2) Uani 1.0 4 d . . .
C11 C 0.4693(6) 1.1581(14) 0.1296(4) 0.067(3) Uani 1.0 4 d . . .
C12 C 0.4001(6) 1.1084(12) 0.1574(4) 0.063(3) Uani 1.0 4 d . . .
C13 C 0.3996(5) 1.0840(10) 0.2162(4) 0.054(2) Uani 1.0 4 d . . .
C14 C 0.4687(4) 1.1086(10) 0.2475(4) 0.0439(18) Uani 1.0 4 d . . .
C15 C 0.8532(5) 1.0654(13) 0.5114(4) 0.066(3) Uani 1.0 4 d . . .
C16 C 0.5420(5) 1.2296(13) 0.5328(4) 0.059(3) Uani 1.0 4 d . . .
C17 C 0.5209(4) 0.6024(9) 0.3216(3) 0.0374(15) Uani 1.0 4 d . . .
C18 C 0.4745(4) 0.6027(10) 0.2729(4) 0.0437(18) Uani 1.0 4 d . . .
C19 C 0.5067(5) 0.6291(10) 0.2181(4) 0.0454(17) Uani 1.0 4 d . . .
C20 C 0.5849(4) 0.6685(10) 0.2133(3) 0.0411(17) Uani 1.0 4 d . . .
C21 C 0.6338(4) 0.6718(10) 0.2616(3) 0.0412(17) Uani 1.0 4 d . . .
C22 C 0.6030(4) 0.6371(9) 0.3170(3) 0.0358(15) Uani 1.0 4 d . . .
C23 C 0.6542(4) 0.6316(9) 0.3671(3) 0.0342(15) Uani 1.0 4 d . . .
C24 C 0.6342(4) 0.6581(9) 0.4241(3) 0.0378(16) Uani 1.0 4 d . . .
C25 C 0.6980(5) 0.6417(10) 0.4636(4) 0.0442(18) Uani 1.0 4 d . . .
C26 C 0.6987(6) 0.6553(12) 0.5246(4) 0.058(3) Uani 1.0 4 d . . .
C27 C 0.7673(5) 0.6231(13) 0.5540(4) 0.064(3) Uani 1.0 4 d . . .
C28 C 0.8367(6) 0.5810(12) 0.5242(4) 0.065(3) Uani 1.0 4 d . . .
C29 C 0.8390(5) 0.5684(11) 0.4636(4) 0.057(2) Uani 1.0 4 d . . .
C30 C 0.7681(4) 0.5988(9) 0.4350(4) 0.0419(17) Uani 1.0 4 d . . .
C31 C 0.3812(5) 0.6011(12) 0.1719(4) 0.062(3) Uani 1.0 4 d . . .
C32 C 0.6937(5) 0.7436(13) 0.1517(5) 0.069(3) Uani 1.0 4 d . . .
H2 H 0.8165 1.0747 0.4068 0.0512 Uiso 1.0 4 calc R . .
H5 H 0.5494 1.1886 0.4259 0.0546 Uiso 1.0 4 calc R . .
H10 H 0.5845 1.2189 0.1404 0.0675 Uiso 1.0 4 calc R . .
H11 H 0.4688 1.1740 0.0898 0.0810 Uiso 1.0 4 calc R . .
H12 H 0.3543 1.0918 0.1362 0.0754 Uiso 1.0 4 calc R . .
H13 H 0.3535 1.0513 0.2349 0.0647 Uiso 1.0 4 calc R . .
H15A H 0.8778 1.1522 0.4868 0.0793 Uiso 1.0 4 calc R . .
H15B H 0.8597 0.9487 0.4950 0.0793 Uiso 1.0 4 calc R . .
H15C H 0.8772 1.0687 0.5489 0.0793 Uiso 1.0 4 calc R . .
H16A H 0.5075 1.1432 0.5156 0.0713 Uiso 1.0 4 calc R . .
H16B H 0.5354 1.3424 0.5137 0.0713 Uiso 1.0 4 calc R . .
H16C H 0.5294 1.2424 0.5730 0.0713 Uiso 1.0 4 calc R . .
H18 H 0.4206 0.5850 0.2766 0.0525 Uiso 1.0 4 calc R . .
H21 H 0.6870 0.6971 0.2573 0.0494 Uiso 1.0 4 calc R . .
H26 H 0.6532 0.6857 0.5446 0.0701 Uiso 1.0 4 calc R . .
H27 H 0.7678 0.6292 0.5941 0.0762 Uiso 1.0 4 calc R . .
H28 H 0.8825 0.5608 0.5451 0.0785 Uiso 1.0 4 calc R . .
H29 H 0.8851 0.5413 0.4438 0.0679 Uiso 1.0 4 calc R . .
H31A H 0.3577 0.6943 0.1945 0.0739 Uiso 1.0 4 calc R . .
H31B H 0.3712 0.4880 0.1899 0.0739 Uiso 1.0 4 calc R . .
H31C H 0.3589 0.6018 0.1338 0.0739 Uiso 1.0 4 calc R . .
H32A H 0.7257 0.6480 0.1662 0.0824 Uiso 1.0 4 calc R . .
H32B H 0.7047 0.8505 0.1731 0.0824 Uiso 1.0 4 calc R . .
H32C H 0.7054 0.7628 0.1116 0.0824 Uiso 1.0 4 calc R . .



#==============================================================================
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'Il Milione (Burla, et al., 2007)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_molecular_graphics    'CrystalStructure 4.0'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
S1 S2 2.059(3) yes . .
S1 C1 1.782(8) yes . .
S2 C8 1.773(8) yes . .
S3 C7 1.755(7) yes . .
S3 C14 1.733(8) yes . .
S4 S5 2.083(3) yes . .
S4 C17 1.767(8) yes . .
S5 C24 1.752(7) yes . .
S6 C23 1.751(7) yes . .
S6 C30 1.749(8) yes . .
O1 C3 1.365(9) yes . .
O1 C15 1.432(10) yes . .
O2 C4 1.370(9) yes . .
O2 C16 1.439(10) yes . .
O3 C19 1.365(9) yes . .
O3 C31 1.425(9) yes . .
O4 C20 1.389(9) yes . .
O4 C32 1.417(11) yes . .
C1 C2 1.425(11) yes . .
C1 C6 1.360(10) yes . .
C2 C3 1.391(11) yes . .
C3 C4 1.417(10) yes . .
C4 C5 1.385(11) yes . .
C5 C6 1.401(11) yes . .
C6 C7 1.464(10) yes . .
C7 C8 1.369(11) yes . .
C8 C9 1.454(11) yes . .
C9 C10 1.403(12) yes . .
C9 C14 1.413(10) yes . .
C10 C11 1.388(12) yes . .
C11 C12 1.390(13) yes . .
C12 C13 1.373(13) yes . .
C13 C14 1.393(11) yes . .
C17 C18 1.377(11) yes . .
C17 C22 1.424(10) yes . .
C18 C19 1.398(11) yes . .
C19 C20 1.366(10) yes . .
C20 C21 1.393(10) yes . .
C21 C22 1.409(10) yes . .
C22 C23 1.451(10) yes . .
C23 C24 1.377(10) yes . .
C24 C25 1.425(10) yes . .
C25 C26 1.416(12) yes . .
C25 C30 1.402(10) yes . .
C26 C27 1.371(13) yes . .
C27 C28 1.402(13) yes . .
C28 C29 1.407(14) yes . .
C29 C30 1.395(11) yes . .
C2 H2 0.930 no . .
C5 H5 0.930 no . .
C10 H10 0.930 no . .
C11 H11 0.930 no . .
C12 H12 0.930 no . .
C13 H13 0.930 no . .
C15 H15A 0.960 no . .
C15 H15B 0.960 no . .
C15 H15C 0.960 no . .
C16 H16A 0.960 no . .
C16 H16B 0.960 no . .
C16 H16C 0.960 no . .
C18 H18 0.930 no . .
C21 H21 0.930 no . .
C26 H26 0.930 no . .
C27 H27 0.930 no . .
C28 H28 0.930 no . .
C29 H29 0.930 no . .
C31 H31A 0.960 no . .
C31 H31B 0.960 no . .
C31 H31C 0.960 no . .
C32 H32A 0.960 no . .
C32 H32B 0.960 no . .
C32 H32C 0.960 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
S2 S1 C1 100.0(3) yes . . .
S1 S2 C8 97.1(3) yes . . .
C7 S3 C14 92.3(4) yes . . .
S5 S4 C17 100.5(3) yes . . .
S4 S5 C24 97.2(3) yes . . .
C23 S6 C30 91.5(4) yes . . .
C3 O1 C15 115.9(6) yes . . .
C4 O2 C16 115.9(6) yes . . .
C19 O3 C31 118.4(6) yes . . .
C20 O4 C32 117.9(6) yes . . .
S1 C1 C2 115.8(6) yes . . .
S1 C1 C6 122.3(6) yes . . .
C2 C1 C6 121.8(7) yes . . .
C1 C2 C3 119.0(7) yes . . .
O1 C3 C2 124.9(7) yes . . .
O1 C3 C4 115.6(7) yes . . .
C2 C3 C4 119.5(7) yes . . .
O2 C4 C3 115.3(6) yes . . .
O2 C4 C5 125.3(7) yes . . .
C3 C4 C5 119.4(7) yes . . .
C4 C5 C6 121.6(7) yes . . .
C1 C6 C5 118.6(7) yes . . .
C1 C6 C7 121.4(7) yes . . .
C5 C6 C7 119.9(7) yes . . .
S3 C7 C6 122.1(6) yes . . .
S3 C7 C8 111.3(6) yes . . .
C6 C7 C8 126.6(7) yes . . .
S2 C8 C7 121.4(6) yes . . .
S2 C8 C9 124.9(6) yes . . .
C7 C8 C9 113.6(7) yes . . .
C8 C9 C10 129.7(7) yes . . .
C8 C9 C14 111.3(7) yes . . .
C10 C9 C14 119.0(7) yes . . .
C9 C10 C11 118.7(8) yes . . .
C10 C11 C12 121.9(8) yes . . .
C11 C12 C13 119.9(9) yes . . .
C12 C13 C14 119.6(8) yes . . .
S3 C14 C9 111.5(6) yes . . .
S3 C14 C13 127.7(6) yes . . .
C9 C14 C13 120.9(8) yes . . .
S4 C17 C18 119.4(6) yes . . .
S4 C17 C22 120.5(6) yes . . .
C18 C17 C22 120.0(7) yes . . .
C17 C18 C19 121.3(7) yes . . .
O3 C19 C18 124.0(7) yes . . .
O3 C19 C20 116.8(7) yes . . .
C18 C19 C20 119.1(7) yes . . .
O4 C20 C19 116.6(7) yes . . .
O4 C20 C21 122.1(6) yes . . .
C19 C20 C21 121.3(7) yes . . .
C20 C21 C22 120.4(7) yes . . .
C17 C22 C21 117.8(6) yes . . .
C17 C22 C23 121.5(6) yes . . .
C21 C22 C23 120.7(6) yes . . .
S6 C23 C22 121.2(5) yes . . .
S6 C23 C24 111.0(5) yes . . .
C22 C23 C24 127.8(6) yes . . .
S5 C24 C23 120.6(5) yes . . .
S5 C24 C25 124.8(6) yes . . .
C23 C24 C25 114.5(6) yes . . .
C24 C25 C26 129.9(7) yes . . .
C24 C25 C30 111.3(7) yes . . .
C26 C25 C30 118.7(7) yes . . .
C25 C26 C27 119.3(8) yes . . .
C26 C27 C28 120.7(9) yes . . .
C27 C28 C29 122.0(9) yes . . .
C28 C29 C30 115.9(8) yes . . .
S6 C30 C25 111.8(6) yes . . .
S6 C30 C29 125.0(6) yes . . .
C25 C30 C29 123.3(8) yes . . .
C1 C2 H2 120.518 no . . .
C3 C2 H2 120.530 no . . .
C4 C5 H5 119.182 no . . .
C6 C5 H5 119.202 no . . .
C9 C10 H10 120.661 no . . .
C11 C10 H10 120.661 no . . .
C10 C11 H11 119.039 no . . .
C12 C11 H11 119.048 no . . .
C11 C12 H12 120.061 no . . .
C13 C12 H12 120.046 no . . .
C12 C13 H13 120.194 no . . .
C14 C13 H13 120.191 no . . .
O1 C15 H15A 109.470 no . . .
O1 C15 H15B 109.470 no . . .
O1 C15 H15C 109.473 no . . .
H15A C15 H15B 109.472 no . . .
H15A C15 H15C 109.469 no . . .
H15B C15 H15C 109.473 no . . .
O2 C16 H16A 109.473 no . . .
O2 C16 H16B 109.482 no . . .
O2 C16 H16C 109.476 no . . .
H16A C16 H16B 109.471 no . . .
H16A C16 H16C 109.465 no . . .
H16B C16 H16C 109.460 no . . .
C17 C18 H18 119.346 no . . .
C19 C18 H18 119.361 no . . .
C20 C21 H21 119.797 no . . .
C22 C21 H21 119.793 no . . .
C25 C26 H26 120.333 no . . .
C27 C26 H26 120.347 no . . .
C26 C27 H27 119.623 no . . .
C28 C27 H27 119.633 no . . .
C27 C28 H28 119.006 no . . .
C29 C28 H28 118.987 no . . .
C28 C29 H29 122.023 no . . .
C30 C29 H29 122.027 no . . .
O3 C31 H31A 109.469 no . . .
O3 C31 H31B 109.471 no . . .
O3 C31 H31C 109.476 no . . .
H31A C31 H31B 109.475 no . . .
H31A C31 H31C 109.472 no . . .
H31B C31 H31C 109.464 no . . .
O4 C32 H32A 109.474 no . . .
O4 C32 H32B 109.468 no . . .
O4 C32 H32C 109.464 no . . .
H32A C32 H32B 109.473 no . . .
H32A C32 H32C 109.476 no . . .
H32B C32 H32C 109.473 no . . .

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_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
S2 S1 C1 C2 -142.3(4) no . . . .
S2 S1 C1 C6 41.4(5) no . . . .
C1 S1 S2 C8 -53.9(3) no . . . .
S1 S2 C8 C7 42.5(6) no . . . .
S1 S2 C8 C9 -138.8(5) no . . . .
C7 S3 C14 C9 -1.1(5) no . . . .
C7 S3 C14 C13 178.7(6) no . . . .
C14 S3 C7 C6 -178.5(5) no . . . .
C14 S3 C7 C8 1.1(5) no . . . .
S5 S4 C17 C18 -142.6(4) no . . . .
S5 S4 C17 C22 40.6(5) no . . . .
C17 S4 S5 C24 -55.4(3) no . . . .
S4 S5 C24 C23 44.7(5) no . . . .
S4 S5 C24 C25 -140.7(5) no . . . .
C23 S6 C30 C25 -0.2(5) no . . . .
C23 S6 C30 C29 177.9(6) no . . . .
C30 S6 C23 C22 -179.0(5) no . . . .
C30 S6 C23 C24 -0.3(5) no . . . .
C15 O1 C3 C2 -2.1(11) no . . . .
C15 O1 C3 C4 178.9(6) no . . . .
C16 O2 C4 C3 172.5(6) no . . . .
C16 O2 C4 C5 -7.1(11) no . . . .
C31 O3 C19 C18 -0.2(11) no . . . .
C31 O3 C19 C20 -175.8(6) no . . . .
C32 O4 C20 C19 178.7(7) no . . . .
C32 O4 C20 C21 -3.5(11) no . . . .
S1 C1 C2 C3 -174.4(4) no . . . .
S1 C1 C6 C5 176.4(4) no . . . .
S1 C1 C6 C7 -0.8(9) no . . . .
C2 C1 C6 C5 0.3(10) no . . . .
C2 C1 C6 C7 -176.9(6) no . . . .
C6 C1 C2 C3 1.9(10) no . . . .
C1 C2 C3 O1 178.7(6) no . . . .
C1 C2 C3 C4 -2.5(10) no . . . .
O1 C3 C4 O2 0.2(10) no . . . .
O1 C3 C4 C5 179.8(6) no . . . .
C2 C3 C4 O2 -178.8(6) no . . . .
C2 C3 C4 C5 0.8(11) no . . . .
O2 C4 C5 C6 -179.0(6) no . . . .
C3 C4 C5 C6 1.5(11) no . . . .
C4 C5 C6 C1 -2.0(10) no . . . .
C4 C5 C6 C7 175.2(6) no . . . .
C1 C6 C7 S3 152.5(6) no . . . .
C1 C6 C7 C8 -27.1(11) no . . . .
C5 C6 C7 S3 -24.7(9) no . . . .
C5 C6 C7 C8 155.8(7) no . . . .
S3 C7 C8 S2 178.0(4) no . . . .
S3 C7 C8 C9 -0.8(8) no . . . .
C6 C7 C8 S2 -2.4(11) no . . . .
C6 C7 C8 C9 178.8(6) no . . . .
S2 C8 C9 C10 2.2(11) no . . . .
S2 C8 C9 C14 -178.8(5) no . . . .
C7 C8 C9 C10 -179.0(6) no . . . .
C7 C8 C9 C14 -0.0(9) no . . . .
C8 C9 C10 C11 178.4(7) no . . . .
C8 C9 C14 S3 0.9(8) no . . . .
C8 C9 C14 C13 -178.9(6) no . . . .
C10 C9 C14 S3 180.0(6) no . . . .
C10 C9 C14 C13 0.2(11) no . . . .
C14 C9 C10 C11 -0.5(12) no . . . .
C9 C10 C11 C12 0.5(14) no . . . .
C10 C11 C12 C13 -0.1(14) no . . . .
C11 C12 C13 C14 -0.3(12) no . . . .
C12 C13 C14 S3 -179.5(7) no . . . .
C12 C13 C14 C9 0.2(11) no . . . .
S4 C17 C18 C19 -174.1(5) no . . . .
S4 C17 C22 C21 177.1(4) no . . . .
S4 C17 C22 C23 -1.0(9) no . . . .
C18 C17 C22 C21 0.3(9) no . . . .
C18 C17 C22 C23 -177.8(6) no . . . .
C22 C17 C18 C19 2.7(10) no . . . .
C17 C18 C19 O3 179.6(7) no . . . .
C17 C18 C19 C20 -4.9(11) no . . . .
O3 C19 C20 O4 -2.3(10) no . . . .
O3 C19 C20 C21 179.9(6) no . . . .
C18 C19 C20 O4 -178.1(6) no . . . .
C18 C19 C20 C21 4.1(11) no . . . .
O4 C20 C21 C22 -178.7(6) no . . . .
C19 C20 C21 C22 -1.0(11) no . . . .
C20 C21 C22 C17 -1.2(10) no . . . .
C20 C21 C22 C23 176.9(6) no . . . .
C17 C22 C23 S6 153.2(6) no . . . .
C17 C22 C23 C24 -25.2(10) no . . . .
C21 C22 C23 S6 -24.8(9) no . . . .
C21 C22 C23 C24 156.8(6) no . . . .
S6 C23 C24 S5 175.9(4) no . . . .
S6 C23 C24 C25 0.7(7) no . . . .
C22 C23 C24 S5 -5.6(10) no . . . .
C22 C23 C24 C25 179.3(6) no . . . .
S5 C24 C25 C26 6.9(11) no . . . .
S5 C24 C25 C30 -175.8(5) no . . . .
C23 C24 C25 C26 -178.1(6) no . . . .
C23 C24 C25 C30 -0.9(9) no . . . .
C24 C25 C26 C27 175.9(7) no . . . .
C24 C25 C30 S6 0.6(8) no . . . .
C24 C25 C30 C29 -177.5(6) no . . . .
C26 C25 C30 S6 178.2(6) no . . . .
C26 C25 C30 C29 0.1(11) no . . . .
C30 C25 C26 C27 -1.2(11) no . . . .
C25 C26 C27 C28 1.4(13) no . . . .
C26 C27 C28 C29 -0.6(14) no . . . .
C27 C28 C29 C30 -0.5(12) no . . . .
C28 C29 C30 S6 -177.1(6) no . . . .
C28 C29 C30 C25 0.7(11) no . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
S1 C7 3.087(7) no . .
S2 C6 3.185(8) no . .
S2 C10 3.386(9) no . .
S3 C5 3.161(8) no . .
S4 C23 3.092(7) no . .
S5 C22 3.182(7) no . .
S5 C26 3.354(9) no . .
S6 C21 3.144(8) no . .
O1 O2 2.593(8) no . .
O3 O4 2.603(8) no . .
C1 C4 2.779(10) no . .
C1 C8 3.036(11) no . .
C2 C5 2.783(11) no . .
C2 C15 2.790(12) no . .
C3 C6 2.816(11) no . .
C5 C16 2.807(13) no . .
C9 C12 2.796(12) no . .
C10 C13 2.808(12) no . .
C11 C14 2.755(12) no . .
C17 C20 2.778(10) no . .
C17 C24 3.084(10) no . .
C18 C21 2.770(10) no . .
C18 C31 2.826(12) no . .
C19 C22 2.816(10) no . .
C21 C32 2.794(12) no . .
C25 C28 2.781(12) no . .
C26 C29 2.848(13) no . .
C27 C30 2.761(12) no . .
S2 C21 3.478(8) no . 1_565
S5 C5 3.494(8) no . .
O1 C26 3.593(11) no . .
O1 C32 3.351(12) no . 2_655
O3 C10 3.577(11) no . 1_545
O3 C16 3.309(11) no . 4_674
O4 C15 3.582(11) no . 2_644
C3 C25 3.584(11) no . .
C5 S5 3.494(8) no . .
C9 C19 3.568(11) no . 1_565
C10 O3 3.577(11) no . 1_565
C15 O4 3.582(11) no . 2_655
C15 C16 3.592(12) no . 3_575
C16 O3 3.309(11) no . 4_675
C16 C15 3.592(12) no . 3_475
C19 C9 3.568(11) no . 1_545
C21 S2 3.478(8) no . 1_545
C25 C3 3.584(11) no . .
C26 O1 3.593(11) no . .
C31 C32 3.425(12) no . 3_465
C32 O1 3.351(12) no . 2_644
C32 C31 3.425(12) no . 3_565
S1 H2 2.7921 no . .
S2 H10 3.0933 no . .
S3 H5 2.7898 no . .
S3 H13 2.9739 no . .
S4 H18 2.7996 no . .
S5 H26 3.0677 no . .
S6 H21 2.7846 no . .
S6 H29 2.9614 no . .
O1 H2 2.6635 no . .
O2 H5 2.6483 no . .
O3 H18 2.6367 no . .
O4 H21 2.6201 no . .
C1 H5 3.2100 no . .
C2 H15A 2.6604 no . .
C2 H15B 2.7672 no . .
C3 H5 3.2578 no . .
C3 H15A 2.5730 no . .
C3 H15B 2.6163 no . .
C3 H15C 3.1720 no . .
C4 H2 3.2710 no . .
C4 H16A 2.6095 no . .
C4 H16B 2.5970 no . .
C4 H16C 3.1819 no . .
C5 H16A 2.7047 no . .
C5 H16B 2.7608 no . .
C6 H2 3.2655 no . .
C7 H5 2.6263 no . .
C8 H10 2.8232 no . .
C9 H11 3.2386 no . .
C9 H13 3.2788 no . .
C10 H12 3.2617 no . .
C11 H13 3.2340 no . .
C12 H10 3.2658 no . .
C13 H11 3.2245 no . .
C14 H10 3.2728 no . .
C14 H12 3.2330 no . .
C15 H2 2.5000 no . .
C16 H5 2.4977 no . .
C17 H21 3.2706 no . .
C18 H31A 2.7763 no . .
C18 H31B 2.7421 no . .
C19 H21 3.2367 no . .
C19 H31A 2.6376 no . .
C19 H31B 2.6184 no . .
C19 H31C 3.1884 no . .
C20 H18 3.2168 no . .
C20 H32A 2.6353 no . .
C20 H32B 2.6227 no . .
C20 H32C 3.2007 no . .
C21 H32A 2.7125 no . .
C21 H32B 2.7301 no . .
C22 H18 3.2637 no . .
C23 H21 2.6489 no . .
C24 H26 2.8154 no . .
C25 H27 3.2470 no . .
C25 H29 3.3023 no . .
C26 H28 3.2384 no . .
C27 H29 3.3004 no . .
C28 H26 3.2509 no . .
C29 H27 3.2867 no . .
C30 H26 3.2677 no . .
C30 H28 3.2195 no . .
C31 H18 2.5177 no . .
C32 H21 2.4722 no . .
H2 H15A 2.2025 no . .
H2 H15B 2.3647 no . .
H2 H15C 3.4470 no . .
H5 H16A 2.2224 no . .
H5 H16B 2.3501 no . .
H5 H16C 3.4471 no . .
H10 H11 2.3133 no . .
H11 H12 2.3079 no . .
H12 H13 2.3068 no . .
H18 H31A 2.3293 no . .
H18 H31B 2.2945 no . .
H18 H31C 3.4706 no . .
H21 H32A 2.2399 no . .
H21 H32B 2.2837 no . .
H21 H32C 3.4233 no . .
H26 H27 2.3003 no . .
H27 H28 2.3128 no . .
H28 H29 2.3504 no . .
S1 H18 2.9854 no . 3_565
S1 H21 3.0652 no . .
S1 H31A 3.4220 no . 3_565
S1 H31B 3.1076 no . 3_565
S1 H32B 3.3251 no . .
S2 H13 3.0412 no . 3_575
S2 H21 3.4689 no . 1_565
S2 H27 3.5753 no . 2_654
S2 H31B 3.5672 no . 3_565
S2 H32A 3.5745 no . 1_565
S2 H32B 3.3216 no . .
S3 H29 3.4134 no . 3_465
S4 H2 2.9362 no . 3_465
S4 H5 3.0690 no . 1_545
S4 H15A 3.2112 no . 3_465
S4 H15B 3.1784 no . 3_465
S4 H16B 3.4093 no . 1_545
S5 H5 3.5104 no . .
S5 H11 3.4879 no . 4_675
S5 H15B 3.5195 no . 3_465
S5 H16B 3.2971 no . 1_545
S5 H29 3.1490 no . 3_465
S6 H13 3.5018 no . 3_565
O1 H32A 3.4801 no . 2_655
O1 H32C 2.5308 no . 2_655
O2 H11 3.3485 no . 4_675
O2 H12 3.2331 no . 4_675
O2 H31C 3.0219 no . 4_675
O2 H32C 3.5942 no . 2_655
O3 H16B 3.5830 no . 4_674
O3 H16C 2.4066 no . 4_674
O4 H15C 2.7101 no . 2_644
O4 H16C 3.1530 no . 4_674
C8 H32B 3.5952 no . .
C10 H28 3.1116 no . 2_654
C11 H16A 3.4976 no . 4_674
C11 H16C 3.2763 no . 4_674
C11 H26 3.0963 no . 4_674
C11 H28 3.2737 no . 2_654
C11 H31B 3.2924 no . 1_565
C12 H16C 3.4887 no . 4_674
C12 H26 3.1663 no . 4_674
C12 H31A 3.3012 no . .
C12 H31B 2.9839 no . 1_565
C12 H32A 3.5403 no . 3_465
C13 H31A 3.0488 no . .
C13 H31B 3.1267 no . 1_565
C14 H31B 3.5526 no . 1_565
C15 H16A 3.4151 no . 3_575
C15 H16B 3.1752 no . 3_575
C15 H32C 2.9269 no . 2_655
C16 H11 3.3066 no . 4_675
C16 H15A 3.1160 no . 3_475
C16 H15C 3.2046 no . 3_475
C16 H28 3.4897 no . 3_465
C16 H31C 3.1481 no . 4_675
C19 H16C 3.5474 no . 4_674
C24 H16B 3.5668 no . 1_545
C26 H11 3.4689 no . 4_675
C26 H12 3.3281 no . 4_675
C26 H15B 3.5786 no . .
C26 H31C 3.3261 no . 4_665
C27 H10 3.2975 no . 2_645
C27 H12 3.5302 no . 4_675
C27 H15B 3.2091 no . .
C27 H31C 3.2958 no . 4_665
C27 H32B 3.4646 no . 2_645
C27 H32C 3.0479 no . 2_645
C28 H10 3.1789 no . 2_645
C28 H15A 3.4016 no . 1_545
C28 H15B 2.8659 no . .
C28 H16A 3.3622 no . 3_565
C28 H32C 3.2085 no . 2_645
C29 H15A 3.2334 no . 1_545
C29 H15B 2.9635 no . .
C29 H16A 3.4882 no . 3_565
C30 H15B 3.3522 no . .
C31 H16C 2.9888 no . 4_674
C31 H27 3.5560 no . 4_664
C31 H32A 3.2477 no . 3_465
C31 H32B 3.0229 no . 3_465
C31 H32C 3.4534 no . 3_465
C32 H15C 2.9728 no . 2_644
C32 H27 3.2500 no . 2_654
C32 H31A 2.9957 no . 3_565
C32 H31C 3.0662 no . 3_565
H2 S4 2.9362 no . 3_565
H5 S4 3.0690 no . 1_565
H5 S5 3.5104 no . .
H5 H15A 3.4546 no . 3_475
H5 H29 3.3087 no . 3_465
H10 C27 3.2975 no . 2_654
H10 C28 3.1789 no . 2_654
H10 H15C 3.4341 no . 2_654
H10 H27 2.8128 no . 2_654
H10 H28 2.5659 no . 2_654
H10 H32B 3.5187 no . .
H11 S5 3.4879 no . 4_674
H11 O2 3.3485 no . 4_674
H11 C16 3.3066 no . 4_674
H11 C26 3.4689 no . 4_674
H11 H16A 2.9615 no . 4_674
H11 H16C 3.1456 no . 4_674
H11 H26 2.5512 no . 4_674
H11 H28 2.8608 no . 2_654
H12 O2 3.2331 no . 4_674
H12 C26 3.3281 no . 4_674
H12 C27 3.5302 no . 4_674
H12 H16C 3.5113 no . 4_674
H12 H26 2.7011 no . 4_674
H12 H27 3.1035 no . 4_674
H12 H31A 3.2722 no . .
H12 H31B 3.2330 no . 1_565
H12 H32A 2.9143 no . 3_465
H13 S2 3.0412 no . 3_475
H13 S6 3.5018 no . 3_465
H13 H21 3.4280 no . 3_465
H13 H31A 2.8359 no . .
H13 H31B 3.4493 no . 1_565
H13 H32A 3.0802 no . 3_465
H15A S4 3.2112 no . 3_565
H15A C16 3.1160 no . 3_575
H15A C28 3.4016 no . 1_565
H15A C29 3.2334 no . 1_565
H15A H5 3.4546 no . 3_575
H15A H16A 2.7677 no . 3_575
H15A H16B 2.7527 no . 3_575
H15A H16C 3.3544 no . 3_575
H15A H28 3.3487 no . 1_565
H15A H29 3.0848 no . 1_565
H15A H32C 3.3214 no . 2_655
H15B S4 3.1784 no . 3_565
H15B S5 3.5195 no . 3_565
H15B C26 3.5786 no . .
H15B C27 3.2091 no . .
H15B C28 2.8659 no . .
H15B C29 2.9635 no . .
H15B C30 3.3522 no . .
H15B H16B 3.4014 no . 3_575
H15B H28 3.1554 no . .
H15B H29 3.3038 no . .
H15C O4 2.7101 no . 2_655
H15C C16 3.2046 no . 3_575
H15C C32 2.9728 no . 2_655
H15C H10 3.4341 no . 2_645
H15C H16A 3.1882 no . 3_575
H15C H16B 2.8890 no . 3_575
H15C H16C 3.0021 no . 3_575
H15C H32A 3.2845 no . 2_655
H15C H32C 2.4893 no . 2_655
H16A C11 3.4976 no . 4_675
H16A C15 3.4151 no . 3_475
H16A C28 3.3622 no . 3_465
H16A C29 3.4882 no . 3_465
H16A H11 2.9615 no . 4_675
H16A H15A 2.7677 no . 3_475
H16A H15C 3.1882 no . 3_475
H16A H28 2.7069 no . 3_465
H16A H29 3.0006 no . 3_465
H16B S4 3.4093 no . 1_565
H16B S5 3.2971 no . 1_565
H16B O3 3.5830 no . 4_675
H16B C15 3.1752 no . 3_475
H16B C24 3.5668 no . 1_565
H16B H15A 2.7527 no . 3_475
H16B H15B 3.4014 no . 3_475
H16B H15C 2.8890 no . 3_475
H16B H26 3.3385 no . 1_565
H16B H31C 3.3367 no . 4_675
H16C O3 2.4066 no . 4_675
H16C O4 3.1530 no . 4_675
H16C C11 3.2763 no . 4_675
H16C C12 3.4887 no . 4_675
H16C C19 3.5474 no . 4_675
H16C C31 2.9888 no . 4_675
H16C H11 3.1456 no . 4_675
H16C H12 3.5113 no . 4_675
H16C H15A 3.3544 no . 3_475
H16C H15C 3.0021 no . 3_475
H16C H28 3.4385 no . 3_465
H16C H31A 3.4388 no . 4_675
H16C H31C 2.6374 no . 4_675
H18 S1 2.9854 no . 3_465
H21 S1 3.0652 no . .
H21 S2 3.4689 no . 1_545
H21 H13 3.4280 no . 3_565
H21 H31A 3.3472 no . 3_565
H26 C11 3.0963 no . 4_675
H26 C12 3.1663 no . 4_675
H26 H11 2.5512 no . 4_675
H26 H12 2.7011 no . 4_675
H26 H16B 3.3385 no . 1_545
H26 H31C 2.9927 no . 4_665
H27 S2 3.5753 no . 2_645
H27 C31 3.5560 no . 4_665
H27 C32 3.2500 no . 2_645
H27 H10 2.8128 no . 2_645
H27 H12 3.1035 no . 4_675
H27 H31B 3.3583 no . 4_665
H27 H31C 2.9131 no . 4_665
H27 H32B 2.8155 no . 2_645
H27 H32C 2.8139 no . 2_645
H28 C10 3.1116 no . 2_645
H28 C11 3.2737 no . 2_645
H28 C16 3.4897 no . 3_565
H28 H10 2.5659 no . 2_645
H28 H11 2.8608 no . 2_645
H28 H15A 3.3487 no . 1_545
H28 H15B 3.1554 no . .
H28 H16A 2.7069 no . 3_565
H28 H16C 3.4385 no . 3_565
H28 H32C 3.0970 no . 2_645
H29 S3 3.4134 no . 3_565
H29 S5 3.1490 no . 3_565
H29 H5 3.3087 no . 3_565
H29 H15A 3.0848 no . 1_545
H29 H15B 3.3038 no . .
H29 H16A 3.0006 no . 3_565
H31A S1 3.4220 no . 3_465
H31A C12 3.3012 no . .
H31A C13 3.0488 no . .
H31A C32 2.9957 no . 3_465
H31A H12 3.2722 no . .
H31A H13 2.8359 no . .
H31A H16C 3.4388 no . 4_674
H31A H21 3.3472 no . 3_465
H31A H32A 2.6210 no . 3_465
H31A H32B 2.6702 no . 3_465
H31A H32C 3.2402 no . 3_465
H31B S1 3.1076 no . 3_465
H31B S2 3.5672 no . 3_465
H31B C11 3.2924 no . 1_545
H31B C12 2.9839 no . 1_545
H31B C13 3.1267 no . 1_545
H31B C14 3.5526 no . 1_545
H31B H12 3.2330 no . 1_545
H31B H13 3.4493 no . 1_545
H31B H27 3.3583 no . 4_664
H31B H32B 3.1041 no . 3_465
H31C O2 3.0219 no . 4_674
H31C C16 3.1481 no . 4_674
H31C C26 3.3261 no . 4_664
H31C C27 3.2958 no . 4_664
H31C C32 3.0662 no . 3_465
H31C H16B 3.3367 no . 4_674
H31C H16C 2.6374 no . 4_674
H31C H26 2.9927 no . 4_664
H31C H27 2.9131 no . 4_664
H31C H32A 3.0354 no . 3_465
H31C H32B 2.7980 no . 3_465
H31C H32C 2.8476 no . 3_465
H32A S2 3.5745 no . 1_545
H32A O1 3.4801 no . 2_644
H32A C12 3.5403 no . 3_565
H32A C31 3.2477 no . 3_565
H32A H12 2.9143 no . 3_565
H32A H13 3.0802 no . 3_565
H32A H15C 3.2845 no . 2_644
H32A H31A 2.6210 no . 3_565
H32A H31C 3.0354 no . 3_565
H32B S1 3.3251 no . .
H32B S2 3.3216 no . .
H32B C8 3.5952 no . .
H32B C27 3.4646 no . 2_654
H32B C31 3.0229 no . 3_565
H32B H10 3.5187 no . .
H32B H27 2.8155 no . 2_654
H32B H31A 2.6702 no . 3_565
H32B H31B 3.1041 no . 3_565
H32B H31C 2.7980 no . 3_565
H32C O1 2.5308 no . 2_644
H32C O2 3.5942 no . 2_644
H32C C15 2.9269 no . 2_644
H32C C27 3.0479 no . 2_654
H32C C28 3.2085 no . 2_654
H32C C31 3.4534 no . 3_565
H32C H15A 3.3214 no . 2_644
H32C H15C 2.4893 no . 2_644
H32C H27 2.8139 no . 2_654
H32C H28 3.0970 no . 2_654
H32C H31A 3.2402 no . 3_565
H32C H31C 2.8476 no . 3_565

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.

#==============================================================================
#     End of CIF
#==============================================================================
####################################################################### 
# 
# 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_BTBTOH2_2_H2O
_database_code_depnum_ccdc_archive 'CCDC 1529674'
_audit_update_record             
;
2017-01-26 deposited with the CCDC.
2017-02-20 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C28 H18 O5 S4'
_chemical_formula_moiety         'C28 H18 O5 S4'
_chemical_formula_weight         562.69
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_Int_Tables_number      15
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -X,+Y,1/2-Z
3 -X,-Y,-Z
4 +X,-Y,1/2+Z
5 1/2+X,1/2+Y,+Z
6 1/2-X,1/2+Y,1/2-Z
7 1/2-X,1/2-Y,-Z
8 1/2+X,1/2-Y,1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   50.816(18)
_cell_length_b                   3.9638(13)
_cell_length_c                   11.696(4)
_cell_angle_alpha                90.0000
_cell_angle_beta                 101.342(5)
_cell_angle_gamma                90.0000
_cell_volume                     2309.8(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2556
_cell_measurement_theta_min      3.27
_cell_measurement_theta_max      27.45
_cell_measurement_temperature    293
#------------------------------------------------------------------------------
_exptl_crystal_description       flake
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.010
_exptl_crystal_density_diffrn    1.618
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1160.00
_exptl_absorpt_coefficient_mu    0.454
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.805
_exptl_absorpt_correction_T_max  0.913

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      293
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku Mercury70'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.314
_diffrn_reflns_number            6958
_diffrn_reflns_av_R_equivalents  0.0319
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measured_fraction_theta_full 0.984
_diffrn_reflns_limit_h_min       -60
_diffrn_reflns_limit_h_max       59
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             2004
_reflns_number_gt                1469
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0353
_refine_ls_wR_factor_ref         0.0982
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         2004
_refine_ls_number_parameters     174
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0572P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         0.310
_refine_diff_density_min         -0.260
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.1246 0.1234
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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 0.117792(11) 0.97589(15) 0.40181(5) 0.03115(19) Uani 1.0 8 d . . .
S2 S 0.152275(11) 0.53043(15) 0.72153(5) 0.03204(19) Uani 1.0 8 d . . .
O1 O 0.01860(3) 0.7478(5) 0.43605(14) 0.0465(5) Uani 1.0 8 d . . .
O2 O 0.03504(3) 0.4535(5) 0.64272(13) 0.0420(5) Uani 1.0 8 d . . .
O3 O 0.0000 0.8585(8) 0.7500 0.0472(7) Uani 1.0 4 d . . .
C1 C 0.09137(4) 0.8398(6) 0.46577(17) 0.0265(5) Uani 1.0 8 d . . .
C2 C 0.06429(4) 0.8670(6) 0.41700(18) 0.0311(6) Uani 1.0 8 d . . .
C3 C 0.04596(4) 0.7393(6) 0.47729(18) 0.0303(5) Uani 1.0 8 d . . .
C4 C 0.05427(4) 0.5828(6) 0.58591(18) 0.0307(6) Uani 1.0 8 d . . .
C5 C 0.08109(4) 0.5570(6) 0.63584(18) 0.0295(6) Uani 1.0 8 d . . .
C6 C 0.10020(4) 0.6853(6) 0.57582(16) 0.0266(5) Uani 1.0 8 d . . .
C7 C 0.12901(4) 0.6824(6) 0.60370(17) 0.0265(5) Uani 1.0 8 d . . .
C8 C 0.14098(4) 0.8239(6) 0.52010(17) 0.0281(5) Uani 1.0 8 d . . .
C9 C 0.16975(4) 0.8170(6) 0.54628(18) 0.0288(5) Uani 1.0 8 d . . .
C10 C 0.18871(4) 0.9332(6) 0.48410(19) 0.0350(6) Uani 1.0 8 d . . .
C11 C 0.21567(5) 0.8961(7) 0.5303(2) 0.0421(7) Uani 1.0 8 d . . .
C12 C 0.22413(4) 0.7445(7) 0.6394(2) 0.0421(7) Uani 1.0 8 d . . .
C13 C 0.20591(4) 0.6292(6) 0.7029(2) 0.0373(6) Uani 1.0 8 d . . .
C14 C 0.17874(4) 0.6638(6) 0.65662(18) 0.0297(5) Uani 1.0 8 d . . .
H1 H 0.0151 0.8896 0.3842 0.0558 Uiso 1.0 8 calc R . .
H2 H 0.0587 0.9699 0.3449 0.0373 Uiso 1.0 8 calc R . .
H2A H 0.0211 0.4212 0.5954 0.0504 Uiso 1.0 8 calc R . .
H3 H 0.0122 0.7664 0.7308 0.0701 Uiso 1.0 8 calc R . .
H5 H 0.0864 0.4558 0.7084 0.0354 Uiso 1.0 8 calc R . .
H10 H 0.1832 1.0352 0.4118 0.0420 Uiso 1.0 8 calc R . .
H11 H 0.2283 0.9724 0.4887 0.0505 Uiso 1.0 8 calc R . .
H12 H 0.2424 0.7214 0.6694 0.0505 Uiso 1.0 8 calc R . .
H13 H 0.2117 0.5299 0.7755 0.0448 Uiso 1.0 8 calc R . .



#==============================================================================
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'SIR2004 (Burla, et al., 2005)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_molecular_graphics    'CrystalStructure 4.0'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
S1 C1 1.746(3) yes . .
S1 C8 1.739(2) yes . .
S2 C7 1.737(2) yes . .
S2 C14 1.751(3) yes . .
O1 C3 1.380(3) yes . .
O2 C4 1.384(3) yes . .
C1 C2 1.386(3) yes . .
C1 C6 1.416(3) yes . .
C2 C3 1.371(4) yes . .
C3 C4 1.402(3) yes . .
C4 C5 1.377(3) yes . .
C5 C6 1.401(4) yes . .
C6 C7 1.436(3) yes . .
C7 C8 1.369(3) yes . .
C8 C9 1.434(3) yes . .
C9 C10 1.395(4) yes . .
C9 C14 1.418(3) yes . .
C10 C11 1.378(3) yes . .
C11 C12 1.399(4) yes . .
C12 C13 1.374(4) yes . .
C13 C14 1.387(3) yes . .
O1 H1 0.820 no . .
O2 H2A 0.820 no . .
O3 H3 0.791 no . .
O3 H3 0.791 no . 2_556
C2 H2 0.930 no . .
C5 H5 0.930 no . .
C10 H10 0.930 no . .
C11 H11 0.930 no . .
C12 H12 0.930 no . .
C13 H13 0.930 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
C1 S1 C8 90.57(10) yes . . .
C7 S2 C14 90.70(11) yes . . .
S1 C1 C2 125.76(17) yes . . .
S1 C1 C6 112.96(15) yes . . .
C2 C1 C6 121.3(2) yes . . .
C1 C2 C3 118.64(19) yes . . .
O1 C3 C2 123.44(19) yes . . .
O1 C3 C4 115.5(2) yes . . .
C2 C3 C4 121.02(19) yes . . .
O2 C4 C3 118.92(18) yes . . .
O2 C4 C5 120.17(19) yes . . .
C3 C4 C5 120.9(2) yes . . .
C4 C5 C6 119.11(19) yes . . .
C1 C6 C5 119.04(18) yes . . .
C1 C6 C7 109.66(19) yes . . .
C5 C6 C7 131.27(18) yes . . .
S2 C7 C6 133.41(17) yes . . .
S2 C7 C8 112.33(15) yes . . .
C6 C7 C8 114.26(17) yes . . .
S1 C8 C7 112.54(15) yes . . .
S1 C8 C9 132.80(17) yes . . .
C7 C8 C9 114.66(18) yes . . .
C8 C9 C10 131.48(19) yes . . .
C8 C9 C14 109.57(19) yes . . .
C10 C9 C14 118.95(18) yes . . .
C9 C10 C11 119.7(2) yes . . .
C10 C11 C12 120.5(3) yes . . .
C11 C12 C13 121.1(2) yes . . .
C12 C13 C14 118.8(2) yes . . .
S2 C14 C9 112.73(15) yes . . .
S2 C14 C13 126.27(18) yes . . .
C9 C14 C13 121.0(2) yes . . .
C3 O1 H1 109.482 no . . .
C4 O2 H2A 109.454 no . . .
H3 O3 H3 124.998 no . . 2_556
C1 C2 H2 120.655 no . . .
C3 C2 H2 120.701 no . . .
C4 C5 H5 120.456 no . . .
C6 C5 H5 120.436 no . . .
C9 C10 H10 120.124 no . . .
C11 C10 H10 120.156 no . . .
C10 C11 H11 119.783 no . . .
C12 C11 H11 119.767 no . . .
C11 C12 H12 119.450 no . . .
C13 C12 H12 119.441 no . . .
C12 C13 H13 120.633 no . . .
C14 C13 H13 120.596 no . . .

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_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
C1 S1 C8 C7 -0.82(15) no . . . .
C1 S1 C8 C9 178.86(19) no . . . .
C8 S1 C1 C2 -178.02(17) no . . . .
C8 S1 C1 C6 0.70(15) no . . . .
C7 S2 C14 C9 -0.81(15) no . . . .
C7 S2 C14 C13 179.59(18) no . . . .
C14 S2 C7 C6 179.31(19) no . . . .
C14 S2 C7 C8 0.36(15) no . . . .
S1 C1 C2 C3 178.29(14) no . . . .
S1 C1 C6 C5 -178.54(13) no . . . .
S1 C1 C6 C7 -0.4(2) no . . . .
C2 C1 C6 C5 0.2(3) no . . . .
C2 C1 C6 C7 178.36(18) no . . . .
C6 C1 C2 C3 -0.3(3) no . . . .
C1 C2 C3 O1 -178.88(19) no . . . .
C1 C2 C3 C4 -0.2(4) no . . . .
O1 C3 C4 O2 -0.3(3) no . . . .
O1 C3 C4 C5 179.63(18) no . . . .
C2 C3 C4 O2 -179.11(19) no . . . .
C2 C3 C4 C5 0.9(4) no . . . .
O2 C4 C5 C6 179.04(17) no . . . .
C3 C4 C5 C6 -0.9(4) no . . . .
C4 C5 C6 C1 0.4(3) no . . . .
C4 C5 C6 C7 -177.25(19) no . . . .
C1 C6 C7 S2 -179.14(18) no . . . .
C1 C6 C7 C8 -0.2(3) no . . . .
C5 C6 C7 S2 -1.3(4) no . . . .
C5 C6 C7 C8 177.6(2) no . . . .
S2 C7 C8 S1 179.90(11) no . . . .
S2 C7 C8 C9 0.2(3) no . . . .
C6 C7 C8 S1 0.7(3) no . . . .
C6 C7 C8 C9 -179.00(16) no . . . .
S1 C8 C9 C10 0.2(4) no . . . .
S1 C8 C9 C14 179.57(15) no . . . .
C7 C8 C9 C10 179.9(2) no . . . .
C7 C8 C9 C14 -0.8(3) no . . . .
C8 C9 C10 C11 179.6(2) no . . . .
C8 C9 C14 S2 1.0(3) no . . . .
C8 C9 C14 C13 -179.35(18) no . . . .
C10 C9 C14 S2 -179.52(18) no . . . .
C10 C9 C14 C13 0.1(4) no . . . .
C14 C9 C10 C11 0.3(4) no . . . .
C9 C10 C11 C12 -0.4(4) no . . . .
C10 C11 C12 C13 0.0(4) no . . . .
C11 C12 C13 C14 0.4(4) no . . . .
C12 C13 C14 S2 179.15(19) no . . . .
C12 C13 C14 C9 -0.4(4) no . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
S1 C10 3.547(3) no . .
S2 C5 3.560(3) no . .
O1 O2 2.666(3) no . .
C1 C4 2.758(4) no . .
C2 C5 2.816(3) no . .
C3 C6 2.779(3) no . .
C9 C12 2.779(3) no . .
C10 C13 2.808(4) no . .
C11 C14 2.764(4) no . .
S1 S2 3.5775(12) no . 4_574
S2 S1 3.5775(12) no . 4_575
O1 O1 3.284(3) no . 3_566
O1 O1 3.305(3) no . 3_576
O1 O2 2.816(3) no . 3_566
O1 O3 3.255(3) no . 3_566
O1 O3 2.693(3) no . 3_576
O2 O1 2.816(3) no . 3_566
O2 O3 3.344(3) no . 1_545
O2 O3 2.864(3) no . .
O2 C2 3.498(3) no . 4_565
O2 C3 3.534(3) no . 1_545
O3 O1 3.255(3) no . 3_566
O3 O1 2.693(3) no . 3_576
O3 O1 3.255(3) no . 4_565
O3 O1 2.693(3) no . 4_575
O3 O2 2.864(3) no . .
O3 O2 3.344(3) no . 1_565
O3 O2 2.864(3) no . 2_556
O3 O2 3.344(3) no . 2_566
O3 C3 3.553(3) no . 3_576
O3 C3 3.553(3) no . 4_575
C1 C5 3.567(4) no . 1_565
C1 C6 3.587(3) no . 1_565
C2 O2 3.498(3) no . 4_564
C2 C4 3.551(4) no . 1_565
C3 O2 3.534(3) no . 1_565
C3 O3 3.553(3) no . 3_576
C3 C4 3.572(4) no . 1_565
C4 C2 3.551(4) no . 1_545
C4 C3 3.572(4) no . 1_545
C5 C1 3.567(4) no . 1_545
C6 C1 3.587(3) no . 1_545
C9 C14 3.593(4) no . 1_565
C11 C12 3.592(4) no . 1_565
C12 C11 3.592(4) no . 1_545
C14 C9 3.593(4) no . 1_545
S1 H2 2.9462 no . .
S1 H10 3.3102 no . .
S2 H5 3.3314 no . .
S2 H13 2.9600 no . .
O1 H2 2.6297 no . .
O1 H2A 2.2522 no . .
O2 H1 3.4569 no . .
O2 H5 2.5741 no . .
C1 H5 3.2730 no . .
C2 H1 2.4559 no . .
C3 H2A 2.4050 no . .
C3 H5 3.2583 no . .
C4 H1 3.0267 no . .
C4 H2 3.2560 no . .
C5 H2A 3.0411 no . .
C6 H2 3.2832 no . .
C7 H5 2.8331 no . .
C8 H10 2.8239 no . .
C9 H11 3.2376 no . .
C9 H13 3.2828 no . .
C10 H12 3.2434 no . .
C11 H13 3.2561 no . .
C12 H10 3.2508 no . .
C13 H11 3.2472 no . .
C14 H10 3.2671 no . .
C14 H12 3.2164 no . .
H1 H2 2.3715 no . .
H1 H2A 3.0565 no . .
H2A H5 3.3283 no . .
H10 H11 2.3074 no . .
H11 H12 2.3184 no . .
H12 H13 2.3047 no . .
S1 H5 3.0271 no . 4_564
S1 H5 3.3628 no . 4_574
S2 H10 3.3270 no . 4_565
S2 H10 3.0010 no . 4_575
O1 H1 3.4536 no . 1_545
O1 H1 3.2904 no . 3_576
O1 H2A 3.2438 no . 1_565
O1 H2A 2.0872 no . 3_566
O1 H3 3.5261 no . .
O1 H3 3.0357 no . 3_566
O1 H3 2.9615 no . 3_576
O1 H3 3.1168 no . 4_564
O1 H3 3.0445 no . 4_574
O2 H1 2.8496 no . 3_566
O2 H1 3.4620 no . 4_565
O2 H2 2.9550 no . 4_565
O2 H2 3.3375 no . 4_575
O2 H3 3.2080 no . 1_545
O2 H3 2.1004 no . .
O2 H3 3.3009 no . 2_556
O3 H1 3.3724 no . 3_566
O3 H1 1.8910 no . 3_576
O3 H1 3.3724 no . 4_565
O3 H1 1.8910 no . 4_575
O3 H2 3.0470 no . 3_576
O3 H2 3.0470 no . 4_575
O3 H2A 2.8604 no . .
O3 H2A 3.1864 no . 1_565
O3 H2A 2.8604 no . 2_556
O3 H2A 3.1864 no . 2_566
C1 H5 3.1933 no . 4_564
C2 H3 3.4034 no . 4_574
C2 H5 3.1522 no . 4_564
C3 H2 3.5370 no . 1_545
C3 H2A 3.3915 no . 1_565
C3 H2A 3.4045 no . 3_566
C4 H2 3.4784 no . 4_575
C4 H3 3.0639 no . .
C5 H2 3.5680 no . 4_565
C5 H2 3.4473 no . 4_575
C6 H5 3.5565 no . 1_565
C10 H13 3.4354 no . 4_564
C11 H11 3.2449 no . 7_566
C11 H12 3.4894 no . 7_566
C11 H13 3.3962 no . 4_564
C12 H11 3.5591 no . 1_545
C12 H11 3.2006 no . 7_566
C12 H12 3.2705 no . 6_546
C12 H12 3.1573 no . 6_556
C12 H13 3.4107 no . 6_556
C13 H10 3.1908 no . 4_575
C13 H12 3.1942 no . 6_546
C14 H10 3.1802 no . 4_575
H1 O1 3.4536 no . 1_565
H1 O1 3.2904 no . 3_576
H1 O2 2.8496 no . 3_566
H1 O2 3.4620 no . 4_564
H1 O3 3.3724 no . 3_566
H1 O3 1.8910 no . 3_576
H1 H1 3.2120 no . 2_555
H1 H1 3.4752 no . 3_576
H1 H2A 3.2148 no . 1_565
H1 H2A 2.2631 no . 3_566
H1 H2A 3.3264 no . 3_576
H1 H3 3.1249 no . 3_566
H1 H3 2.2052 no . 3_576
H1 H3 3.1465 no . 4_564
H1 H3 2.2357 no . 4_574
H2 O2 2.9550 no . 4_564
H2 O2 3.3375 no . 4_574
H2 O3 3.0470 no . 3_576
H2 C3 3.5370 no . 1_565
H2 C4 3.4784 no . 4_574
H2 C5 3.5680 no . 4_564
H2 C5 3.4473 no . 4_574
H2 H2A 3.5180 no . 4_564
H2 H3 2.6838 no . 4_574
H2 H5 2.8759 no . 4_564
H2 H5 3.2563 no . 4_574
H2A O1 3.2438 no . 1_545
H2A O1 2.0872 no . 3_566
H2A O3 3.1864 no . 1_545
H2A O3 2.8604 no . .
H2A C3 3.3915 no . 1_545
H2A C3 3.4045 no . 3_566
H2A H1 3.2148 no . 1_545
H2A H1 2.2631 no . 3_566
H2A H1 3.3264 no . 3_576
H2A H2 3.5180 no . 4_565
H2A H2A 2.8416 no . 3_566
H2A H3 3.1189 no . 1_545
H2A H3 2.2048 no . .
H2A H3 3.1971 no . 2_556
H3 O1 3.5261 no . .
H3 O1 3.0357 no . 3_566
H3 O1 2.9615 no . 3_576
H3 O1 3.1168 no . 4_565
H3 O1 3.0445 no . 4_575
H3 O2 2.1004 no . .
H3 O2 3.2080 no . 1_565
H3 O2 3.3009 no . 2_556
H3 C2 3.4034 no . 4_575
H3 C4 3.0639 no . .
H3 H1 3.1249 no . 3_566
H3 H1 2.2052 no . 3_576
H3 H1 3.1465 no . 4_565
H3 H1 2.2357 no . 4_575
H3 H2 2.6838 no . 4_575
H3 H2A 2.2048 no . .
H3 H2A 3.1189 no . 1_565
H3 H2A 3.1971 no . 2_556
H5 S1 3.0271 no . 4_565
H5 S1 3.3628 no . 4_575
H5 C1 3.1933 no . 4_565
H5 C2 3.1522 no . 4_565
H5 C6 3.5565 no . 1_545
H5 H2 2.8759 no . 4_565
H5 H2 3.2563 no . 4_575
H10 S2 3.3270 no . 4_564
H10 S2 3.0010 no . 4_574
H10 C13 3.1908 no . 4_574
H10 C14 3.1802 no . 4_574
H10 H13 3.2498 no . 4_564
H10 H13 2.9182 no . 4_574
H11 C11 3.2449 no . 7_566
H11 C12 3.5591 no . 1_565
H11 C12 3.2006 no . 7_566
H11 H11 2.7926 no . 7_566
H11 H11 3.0880 no . 7_576
H11 H12 2.7033 no . 7_566
H11 H13 3.1727 no . 4_564
H11 H13 3.1617 no . 4_574
H12 C11 3.4894 no . 7_566
H12 C12 3.1573 no . 6_546
H12 C12 3.2705 no . 6_556
H12 C13 3.1942 no . 6_556
H12 H11 2.7033 no . 7_566
H12 H12 2.7392 no . 6_546
H12 H12 2.7392 no . 6_556
H12 H13 3.5754 no . 6_546
H12 H13 2.6012 no . 6_556
H13 C10 3.4354 no . 4_565
H13 C11 3.3962 no . 4_565
H13 C12 3.4107 no . 6_546
H13 H10 3.2498 no . 4_565
H13 H10 2.9182 no . 4_575
H13 H11 3.1727 no . 4_565
H13 H11 3.1616 no . 4_575
H13 H12 2.6012 no . 6_546
H13 H12 3.5754 no . 6_556

#==============================================================================
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O1 H1 O3 . . 3_576 2.693(3) 0.820 1.891 165.8 no
O2 H2A O1 . . . 2.666(3) 0.820 2.252 111.7 no
O2 H2A O1 . . 3_566 2.816(3) 0.820 2.087 147.9 no
O3 H3 O2 . . . 2.864(3) 0.791 2.100 162.2 no
O3 H3 O2 . 2_556 2_556 2.864(3) 0.791 2.100 162.2 no

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.

#==============================================================================
#     End of CIF
#==============================================================================
####################################################################### 
# 
# 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_beta-BTBTOH2_2_ClO4
_database_code_depnum_ccdc_archive 'CCDC 1529675'
_audit_update_record             
;
2017-01-25 deposited with the CCDC.
2017-02-20 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C28 H16 Cl O8 S4'
_chemical_formula_moiety         'C28 H16 Cl O8 S4'
_chemical_formula_weight         644.12
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_Int_Tables_number      15
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -X,+Y,1/2-Z
3 -X,-Y,-Z
4 +X,-Y,1/2+Z
5 1/2+X,1/2+Y,+Z
6 1/2-X,1/2+Y,1/2-Z
7 1/2-X,1/2-Y,-Z
8 1/2+X,1/2-Y,1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   29.418(16)
_cell_length_b                   6.652(4)
_cell_length_c                   13.840(8)
_cell_angle_alpha                90.0000
_cell_angle_beta                 110.708(8)
_cell_angle_gamma                90.0000
_cell_volume                     2533(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2062
_cell_measurement_theta_min      3.15
_cell_measurement_theta_max      27.45
_cell_measurement_temperature    293
#------------------------------------------------------------------------------
_exptl_crystal_description       needle
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.015
_exptl_crystal_size_min          0.015
_exptl_crystal_density_diffrn    1.689
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1316.00
_exptl_absorpt_coefficient_mu    0.536
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.535
_exptl_absorpt_correction_T_max  0.898

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      293
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku Mercury70'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.314
_diffrn_reflns_number            4595
_diffrn_reflns_av_R_equivalents  0.0477
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_full        27.00
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measured_fraction_theta_full 0.974
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             2706
_reflns_number_gt                1307
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0784
_refine_ls_wR_factor_ref         0.1675
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         2704
_refine_ls_number_parameters     188
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0542P)²+1.2411P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         0.480
_refine_diff_density_min         -0.320
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.1246 0.1234
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Cl Cl 0.1484 0.1585
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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
Cl1 Cl 0.5000 0.5424(4) 0.2500 0.0551(7) Uani 1.0 4 d . . .
S1 S 0.24693(4) 0.1098(2) 0.37630(10) 0.0357(4) Uani 1.0 8 d . . .
S2 S 0.32090(4) 0.1094(2) 0.16652(10) 0.0377(4) Uani 1.0 8 d . . .
O1 O 0.07537(11) 0.1193(6) 0.0852(3) 0.0479(11) Uani 1.0 8 d . . .
O2 O 0.11614(11) 0.1105(6) -0.0583(3) 0.0471(10) Uani 1.0 8 d . . .
O3 O 0.51612(14) 0.4192(8) 0.3403(4) 0.0923(18) Uani 1.0 8 d . . .
O4 O 0.46072(15) 0.6662(7) 0.2535(4) 0.0766(15) Uani 1.0 8 d . . .
C1 C 0.20315(16) 0.1069(7) 0.2516(4) 0.0313(12) Uani 1.0 8 d . . .
C2 C 0.15317(17) 0.1107(8) 0.2255(4) 0.0361(13) Uani 1.0 8 d . . .
C3 C 0.12397(17) 0.1141(8) 0.1221(4) 0.0359(13) Uani 1.0 8 d . . .
C4 C 0.14443(17) 0.1111(7) 0.0430(4) 0.0344(12) Uani 1.0 8 d . . .
C5 C 0.19397(17) 0.1075(7) 0.0688(4) 0.0308(12) Uani 1.0 8 d . . .
C6 C 0.22420(16) 0.1072(7) 0.1733(4) 0.0298(11) Uani 1.0 8 d . . .
C7 C 0.27526(16) 0.1062(7) 0.2185(4) 0.0292(11) Uani 1.0 8 d . . .
C8 C 0.29319(16) 0.1070(7) 0.3262(4) 0.0291(11) Uani 1.0 8 d . . .
C9 C 0.34491(17) 0.1118(7) 0.3698(4) 0.0322(12) Uani 1.0 8 d . . .
C10 C 0.37554(18) 0.1176(7) 0.4726(5) 0.0411(14) Uani 1.0 8 d . . .
C11 C 0.42518(18) 0.1254(8) 0.4951(5) 0.0493(16) Uani 1.0 8 d . . .
C12 C 0.44433(19) 0.1288(8) 0.4163(5) 0.0511(16) Uani 1.0 8 d . . .
C13 C 0.41511(17) 0.1242(8) 0.3140(5) 0.0454(15) Uani 1.0 8 d . . .
C14 C 0.36472(18) 0.1143(8) 0.2903(4) 0.0356(13) Uani 1.0 8 d . . .
H1 H 0.0654 0.1316 0.1332 0.0575 Uiso 1.0 8 calc R . .
H2 H 0.1394 0.1111 0.2766 0.0433 Uiso 1.0 8 calc R . .
H2A H 0.0882 0.0804 -0.0644 0.0565 Uiso 1.0 8 calc R . .
H5 H 0.2075 0.1054 0.0174 0.0370 Uiso 1.0 8 calc R . .
H10 H 0.3629 0.1163 0.5253 0.0493 Uiso 1.0 8 calc R . .
H11 H 0.4460 0.1285 0.5637 0.0591 Uiso 1.0 8 calc R . .
H12 H 0.4779 0.1344 0.4335 0.0613 Uiso 1.0 8 calc R . .
H13 H 0.4283 0.1274 0.2621 0.0545 Uiso 1.0 8 calc R . .



#==============================================================================
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'Il Milione (Burla, et al., 2007)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_molecular_graphics    'CrystalStructure 4.0'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Cl1 O3 1.428(5) yes . .
Cl1 O3 1.428(5) yes . 2_655
Cl1 O4 1.434(5) yes . .
Cl1 O4 1.434(5) yes . 2_655
S1 C1 1.751(5) yes . .
S1 C8 1.732(6) yes . .
S2 C7 1.733(6) yes . .
S2 C14 1.742(5) yes . .
O1 C3 1.338(6) yes . .
O2 C4 1.354(6) yes . .
C1 C2 1.385(7) yes . .
C1 C6 1.425(9) yes . .
C2 C3 1.385(7) yes . .
C3 C4 1.424(9) yes . .
C4 C5 1.373(7) yes . .
C5 C6 1.404(7) yes . .
C6 C7 1.408(7) yes . .
C7 C8 1.395(7) yes . .
C8 C9 1.425(7) yes . .
C9 C10 1.390(7) yes . .
C9 C14 1.416(9) yes . .
C10 C11 1.382(8) yes . .
C11 C12 1.395(10) yes . .
C12 C13 1.372(8) yes . .
C13 C14 1.402(8) yes . .
O1 H1 0.820 no . .
O2 H2A 0.820 no . .
C2 H2 0.930 no . .
C5 H5 0.930 no . .
C10 H10 0.930 no . .
C11 H11 0.930 no . .
C12 H12 0.930 no . .
C13 H13 0.930 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
O3 Cl1 O3 110.0(4) yes . . 2_655
O3 Cl1 O4 108.8(3) yes . . .
O3 Cl1 O4 109.7(3) yes . . 2_655
O3 Cl1 O4 109.7(3) yes 2_655 . .
O3 Cl1 O4 108.8(3) yes 2_655 . 2_655
O4 Cl1 O4 109.9(4) yes . . 2_655
C1 S1 C8 90.8(3) yes . . .
C7 S2 C14 90.3(3) yes . . .
S1 C1 C2 126.8(5) yes . . .
S1 C1 C6 112.5(4) yes . . .
C2 C1 C6 120.6(4) yes . . .
C1 C2 C3 118.9(6) yes . . .
O1 C3 C2 125.7(6) yes . . .
O1 C3 C4 113.1(5) yes . . .
C2 C3 C4 121.2(5) yes . . .
O2 C4 C3 121.6(5) yes . . .
O2 C4 C5 118.5(6) yes . . .
C3 C4 C5 119.9(5) yes . . .
C4 C5 C6 119.7(6) yes . . .
C1 C6 C5 119.7(5) yes . . .
C1 C6 C7 110.2(4) yes . . .
C5 C6 C7 130.1(6) yes . . .
S2 C7 C6 132.6(4) yes . . .
S2 C7 C8 112.8(4) yes . . .
C6 C7 C8 114.5(5) yes . . .
S1 C8 C7 112.0(4) yes . . .
S1 C8 C9 134.7(4) yes . . .
C7 C8 C9 113.3(5) yes . . .
C8 C9 C10 130.0(6) yes . . .
C8 C9 C14 110.0(4) yes . . .
C10 C9 C14 120.0(5) yes . . .
C9 C10 C11 118.9(6) yes . . .
C10 C11 C12 120.7(5) yes . . .
C11 C12 C13 121.9(5) yes . . .
C12 C13 C14 117.9(6) yes . . .
S2 C14 C9 113.5(4) yes . . .
S2 C14 C13 125.8(5) yes . . .
C9 C14 C13 120.7(5) yes . . .
C3 O1 H1 109.463 no . . .
C4 O2 H2A 109.464 no . . .
C1 C2 H2 120.567 no . . .
C3 C2 H2 120.560 no . . .
C4 C5 H5 120.156 no . . .
C6 C5 H5 120.148 no . . .
C9 C10 H10 120.564 no . . .
C11 C10 H10 120.563 no . . .
C10 C11 H11 119.634 no . . .
C12 C11 H11 119.641 no . . .
C11 C12 H12 119.058 no . . .
C13 C12 H12 119.060 no . . .
C12 C13 H13 121.068 no . . .
C14 C13 H13 121.072 no . . .

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_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
C1 S1 C8 C7 0.7(3) no . . . .
C1 S1 C8 C9 178.3(5) no . . . .
C8 S1 C1 C2 -178.8(4) no . . . .
C8 S1 C1 C6 -1.0(4) no . . . .
C7 S2 C14 C9 0.5(4) no . . . .
C7 S2 C14 C13 -178.2(4) no . . . .
C14 S2 C7 C6 177.9(5) no . . . .
C14 S2 C7 C8 -0.5(4) no . . . .
S1 C1 C2 C3 177.9(3) no . . . .
S1 C1 C6 C5 -179.2(3) no . . . .
S1 C1 C6 C7 1.0(5) no . . . .
C2 C1 C6 C5 -1.2(7) no . . . .
C2 C1 C6 C7 179.0(4) no . . . .
C6 C1 C2 C3 0.3(7) no . . . .
C1 C2 C3 O1 -179.5(5) no . . . .
C1 C2 C3 C4 0.8(7) no . . . .
O1 C3 C4 O2 -1.0(7) no . . . .
O1 C3 C4 C5 179.4(4) no . . . .
C2 C3 C4 O2 178.8(4) no . . . .
C2 C3 C4 C5 -0.9(7) no . . . .
O2 C4 C5 C6 -179.7(4) no . . . .
C3 C4 C5 C6 -0.1(7) no . . . .
C4 C5 C6 C1 1.1(7) no . . . .
C4 C5 C6 C7 -179.2(4) no . . . .
C1 C6 C7 S2 -179.0(4) no . . . .
C1 C6 C7 C8 -0.5(6) no . . . .
C5 C6 C7 S2 1.2(9) no . . . .
C5 C6 C7 C8 179.7(5) no . . . .
S2 C7 C8 S1 178.6(3) no . . . .
S2 C7 C8 C9 0.4(5) no . . . .
C6 C7 C8 S1 -0.2(6) no . . . .
C6 C7 C8 C9 -178.3(4) no . . . .
S1 C8 C9 C10 1.1(8) no . . . .
S1 C8 C9 C14 -177.6(4) no . . . .
C7 C8 C9 C10 178.6(4) no . . . .
C7 C8 C9 C14 -0.0(6) no . . . .
C8 C9 C10 C11 -178.7(5) no . . . .
C8 C9 C14 S2 -0.4(6) no . . . .
C8 C9 C14 C13 178.4(4) no . . . .
C10 C9 C14 S2 -179.2(4) no . . . .
C10 C9 C14 C13 -0.5(7) no . . . .
C14 C9 C10 C11 -0.2(7) no . . . .
C9 C10 C11 C12 0.5(7) no . . . .
C10 C11 C12 C13 -0.1(8) no . . . .
C11 C12 C13 C14 -0.5(8) no . . . .
C12 C13 C14 S2 179.3(4) no . . . .
C12 C13 C14 C9 0.8(7) no . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
S1 C10 3.539(6) no . .
S2 C5 3.493(6) no . .
O1 O2 2.659(6) no . .
O1 C5 3.576(7) no . .
C1 C4 2.791(7) no . .
C2 C5 2.826(9) no . .
C3 C6 2.779(7) no . .
C9 C12 2.766(8) no . .
C10 C13 2.826(10) no . .
C11 C14 2.765(7) no . .
S1 C6 3.576(6) no . 6_545
S1 C6 3.543(6) no . 6_555
S1 C7 3.572(5) no . 6_545
S1 C7 3.528(5) no . 6_555
S2 O2 3.333(5) no . 7_555
O1 O3 3.470(7) no . 6_545
O1 O3 3.226(6) no . 8_454
O1 O4 2.809(7) no . 6_545
O1 C11 3.466(7) no . 6_545
O1 C11 3.544(7) no . 6_555
O1 C12 3.312(7) no . 6_545
O1 C12 3.438(7) no . 6_555
O1 C13 3.549(7) no . 6_545
O2 S2 3.333(5) no . 7_555
O2 O3 2.783(5) no . 8_454
O2 O4 3.388(6) no . 7_555
O2 C10 3.466(7) no . 6_545
O2 C10 3.555(7) no . 6_555
O3 O1 3.470(7) no . 6_555
O3 O1 3.226(6) no . 8_555
O3 O2 2.783(5) no . 8_555
O3 C12 3.296(9) no . .
O3 C13 3.471(7) no . .
O4 O1 2.809(7) no . 6_555
O4 O2 3.388(6) no . 7_555
O4 C2 3.484(8) no . 6_555
O4 C3 3.511(8) no . 6_555
O4 C13 3.546(8) no . 1_565
C1 C7 3.388(7) no . 6_545
C1 C7 3.380(7) no . 6_555
C1 C8 3.508(7) no . 6_545
C1 C8 3.510(7) no . 6_555
C2 O4 3.484(8) no . 6_545
C2 C9 3.580(7) no . 6_545
C2 C9 3.592(7) no . 6_555
C2 C14 3.339(7) no . 6_545
C2 C14 3.386(7) no . 6_555
C3 O4 3.511(8) no . 6_545
C3 C9 3.456(7) no . 6_545
C3 C9 3.426(7) no . 6_555
C3 C10 3.555(8) no . 6_545
C3 C10 3.599(8) no . 6_555
C3 C14 3.514(7) no . 6_545
C3 C14 3.517(7) no . 6_555
C4 C9 3.510(7) no . 6_545
C4 C9 3.518(7) no . 6_555
C4 C10 3.328(7) no . 6_545
C4 C10 3.414(7) no . 6_555
C5 C8 3.598(7) no . 6_545
C5 C8 3.592(7) no . 6_555
C6 S1 3.543(6) no . 6_545
C6 S1 3.576(6) no . 6_555
C6 C8 3.366(7) no . 6_545
C6 C8 3.365(7) no . 6_555
C7 S1 3.528(5) no . 6_545
C7 S1 3.572(5) no . 6_555
C7 C1 3.380(7) no . 6_545
C7 C1 3.388(7) no . 6_555
C8 C1 3.510(7) no . 6_545
C8 C1 3.508(7) no . 6_555
C8 C5 3.592(7) no . 6_545
C8 C5 3.598(7) no . 6_555
C8 C6 3.365(7) no . 6_545
C8 C6 3.366(7) no . 6_555
C9 C2 3.592(7) no . 6_545
C9 C2 3.580(7) no . 6_555
C9 C3 3.426(7) no . 6_545
C9 C3 3.456(7) no . 6_555
C9 C4 3.518(7) no . 6_545
C9 C4 3.510(7) no . 6_555
C10 O2 3.555(7) no . 6_545
C10 O2 3.466(7) no . 6_555
C10 C3 3.599(8) no . 6_545
C10 C3 3.555(8) no . 6_555
C10 C4 3.414(7) no . 6_545
C10 C4 3.328(7) no . 6_555
C11 O1 3.544(7) no . 6_545
C11 O1 3.466(7) no . 6_555
C12 O1 3.438(7) no . 6_545
C12 O1 3.312(7) no . 6_555
C12 O3 3.296(9) no . .
C13 O1 3.549(7) no . 6_555
C13 O3 3.471(7) no . .
C13 O4 3.546(8) no . 1_545
C14 C2 3.386(7) no . 6_545
C14 C2 3.339(7) no . 6_555
C14 C3 3.517(7) no . 6_545
C14 C3 3.514(7) no . 6_555
S1 H2 2.9691 no . .
S1 H10 3.3032 no . .
S2 H5 3.2445 no . .
S2 H13 2.9652 no . .
O1 H2 2.6542 no . .
O1 H2A 2.2465 no . .
O2 H1 3.4740 no . .
O2 H5 2.5150 no . .
C1 H5 3.2882 no . .
C2 H1 2.4468 no . .
C3 H2A 2.4287 no . .
C3 H5 3.2643 no . .
C4 H1 3.0054 no . .
C4 H2 3.2873 no . .
C5 H2A 3.0086 no . .
C6 H2 3.2834 no . .
C7 H5 2.7927 no . .
C8 H10 2.7936 no . .
C9 H11 3.2277 no . .
C9 H13 3.2925 no . .
C10 H12 3.2435 no . .
C11 H13 3.2597 no . .
C12 H10 3.2545 no . .
C13 H11 3.2479 no . .
C14 H10 3.2736 no . .
C14 H12 3.2184 no . .
H1 H2 2.3765 no . .
H1 H2A 3.0564 no . .
H2A H5 3.2869 no . .
H10 H11 2.3149 no . .
H11 H12 2.3064 no . .
H12 H13 2.3040 no . .
Cl1 H1 2.9778 no . 5_555
Cl1 H1 2.9778 no . 6_555
Cl1 H2A 3.0477 no . 7_555
Cl1 H2A 3.0477 no . 8_555
Cl1 H11 3.3270 no . 3_666
Cl1 H11 3.3270 no . 4_564
Cl1 H13 3.5134 no . .
Cl1 H13 3.5134 no . 2_655
S1 H5 2.9685 no . 4_555
S2 H2 3.5099 no . 6_545
S2 H2 3.5311 no . 6_555
S2 H5 3.0450 no . 7_555
S2 H10 3.0495 no . 4_554
O1 H12 3.5548 no . 6_545
O1 H12 3.3260 no . 8_454
O2 H2 2.9953 no . 4_554
O2 H10 3.3464 no . 6_545
O2 H10 3.4223 no . 6_555
O2 H13 3.1768 no . 7_555
O3 H1 2.9159 no . 6_555
O3 H2A 2.0641 no . 8_555
O3 H11 3.3187 no . 3_666
O3 H12 2.7464 no . .
O3 H13 3.1038 no . .
O3 H13 3.1757 no . 2_655
O4 H1 1.9892 no . 6_555
O4 H2 2.8502 no . 6_555
O4 H2A 2.9915 no . 7_555
O4 H11 3.2992 no . 3_666
O4 H11 2.8550 no . 4_564
O4 H13 3.2277 no . 1_565
C4 H10 3.4102 no . 6_545
C4 H10 3.4779 no . 6_555
C10 H2A 3.3572 no . 6_555
C11 H2A 3.2409 no . 6_555
C11 H12 3.1791 no . 3_656
C12 H1 3.3694 no . 6_545
C12 H1 3.4053 no . 6_555
C12 H11 3.5740 no . 3_656
C12 H12 3.0439 no . 3_656
C13 H1 3.3623 no . 6_545
C13 H1 3.4585 no . 6_555
C14 H2 3.4638 no . 6_545
C14 H2 3.4221 no . 6_555
H1 Cl1 2.9778 no . 5_445
H1 O3 2.9159 no . 6_545
H1 O4 1.9892 no . 6_545
H1 C12 3.4053 no . 6_545
H1 C12 3.3694 no . 6_555
H1 C13 3.4585 no . 6_545
H1 C13 3.3623 no . 6_555
H1 H12 3.5464 no . 6_545
H1 H12 3.5816 no . 6_555
H1 H12 3.4147 no . 8_454
H1 H13 3.5816 no . 6_555
H2 S2 3.5311 no . 6_545
H2 S2 3.5099 no . 6_555
H2 O2 2.9953 no . 4_555
H2 O4 2.8502 no . 6_545
H2 C14 3.4221 no . 6_545
H2 C14 3.4638 no . 6_555
H2 H2A 3.3289 no . 4_555
H2 H5 3.5304 no . 4_555
H2 H10 3.3072 no . 7_556
H2A Cl1 3.0477 no . 7_555
H2A O3 2.0641 no . 8_454
H2A O4 2.9915 no . 7_555
H2A C10 3.3572 no . 6_545
H2A C11 3.2409 no . 6_545
H2A H2 3.3289 no . 4_554
H2A H10 3.3682 no . 6_545
H2A H11 3.1724 no . 6_545
H2A H13 3.2490 no . 7_555
H5 S1 2.9685 no . 4_554
H5 S2 3.0450 no . 7_555
H5 H2 3.5304 no . 4_554
H5 H5 3.3238 no . 7_555
H10 S2 3.0495 no . 4_555
H10 O2 3.4223 no . 6_545
H10 O2 3.3464 no . 6_555
H10 C4 3.4779 no . 6_545
H10 C4 3.4102 no . 6_555
H10 H2 3.3072 no . 7_556
H10 H2A 3.3682 no . 6_555
H10 H13 3.5509 no . 4_555
H11 Cl1 3.3270 no . 3_666
H11 O3 3.3187 no . 3_666
H11 O4 3.2992 no . 3_666
H11 O4 2.8550 no . 4_565
H11 C12 3.5740 no . 3_656
H11 H2A 3.1724 no . 6_555
H11 H12 2.8298 no . 3_656
H11 H13 3.4236 no . 4_555
H12 O1 3.5548 no . 6_555
H12 O1 3.3260 no . 8_555
H12 O3 2.7464 no . .
H12 C11 3.1791 no . 3_656
H12 C12 3.0439 no . 3_656
H12 H1 3.5816 no . 6_545
H12 H1 3.5464 no . 6_555
H12 H1 3.4147 no . 8_555
H12 H11 2.8298 no . 3_656
H12 H12 2.5672 no . 3_656
H13 Cl1 3.5134 no . .
H13 O2 3.1768 no . 7_555
H13 O3 3.1038 no . .
H13 O3 3.1757 no . 2_655
H13 O4 3.2277 no . 1_545
H13 H1 3.5816 no . 6_545
H13 H2A 3.2490 no . 7_555
H13 H10 3.5509 no . 4_554
H13 H11 3.4236 no . 4_554

#==============================================================================
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O1 H1 O4 . . 6_545 2.809(7) 0.820 1.989 178.1 no
O2 H2A O1 . . . 2.659(6) 0.820 2.247 111.5 no
O2 H2A O3 . . 8_454 2.783(5) 0.820 2.064 146.2 no

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.

#==============================================================================
#     End of CIF
#==============================================================================
####################################################################### 
# 
# 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_BTBTOMe2
_database_code_depnum_ccdc_archive 'CCDC 1529673'
_audit_update_record             
;
2017-01-25 deposited with the CCDC.
2017-02-20 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C16 H12 O2 S2'
_chemical_formula_moiety         'C16 H12 O2 S2'
_chemical_formula_weight         300.39
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   10.676(4)
_cell_length_b                   10.861(4)
_cell_length_c                   13.225(5)
_cell_angle_alpha                104.975(4)
_cell_angle_beta                 102.681(4)
_cell_angle_gamma                99.616(4)
_cell_volume                     1404.0(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2704
_cell_measurement_theta_min      3.01
_cell_measurement_theta_max      27.48
_cell_measurement_temperature    293
#------------------------------------------------------------------------------
_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.036
_exptl_crystal_density_diffrn    1.421
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             624.00
_exptl_absorpt_coefficient_mu    0.376
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.820
_exptl_absorpt_correction_T_max  0.928

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      293
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku Mercury70'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.314
_diffrn_reflns_number            9091
_diffrn_reflns_av_R_equivalents  0.0253
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measured_fraction_theta_full 0.974
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             4828
_reflns_number_gt                3186
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0566
_refine_ls_wR_factor_ref         0.1727
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         4827
_refine_ls_number_parameters     392
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0920P)²+0.1008P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         0.480
_refine_diff_density_min         -0.290
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.1246 0.1234
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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 0.04258(8) 0.68482(9) 0.47039(8) 0.0637(3) Uani 1.0 2 d . . .
S2 S 0.43963(8) 0.83044(9) 0.49350(8) 0.0627(3) Uani 1.0 2 d . . .
S3A S 0.18457(11) 0.05309(10) 0.57443(10) 0.0613(4) Uani 0.864(3) 2 d pdu a 1
S3B S 0.3403(8) 0.4721(7) 0.6923(8) 0.064(3) Uani 0.136(3) 2 d pdu a 2
S4A S 0.32772(11) 0.45075(10) 0.61608(13) 0.0592(4) Uani 0.864(3) 2 d pdu a 1
S4B S 0.1960(7) 0.0812(7) 0.4963(7) 0.062(3) Uani 0.136(3) 2 d pdu a 2
O1 O 0.1303(3) 0.6703(3) 0.8717(2) 0.0695(7) Uani 1.0 2 d . . .
O2 O 0.3759(3) 0.7706(3) 0.9114(2) 0.0743(8) Uani 1.0 2 d . . .
O3 O 0.1644(3) 0.1238(3) 0.9735(2) 0.0692(7) Uani 1.0 2 d pdu a 1
O4 O 0.2526(3) 0.3736(2) 1.0263(2) 0.0658(7) Uani 1.0 2 d pdu a 1
C1 C 0.1337(3) 0.7079(3) 0.6039(3) 0.0526(8) Uani 1.0 2 d . . .
C2 C 0.0818(4) 0.6777(3) 0.6856(3) 0.0561(9) Uani 1.0 2 d . . .
C3 C 0.1664(4) 0.6970(3) 0.7850(3) 0.0553(9) Uani 1.0 2 d . . .
C4 C 0.3040(4) 0.7524(4) 0.8068(3) 0.0578(9) Uani 1.0 2 d . . .
C5 C 0.3546(3) 0.7810(3) 0.7265(3) 0.0543(9) Uani 1.0 2 d . . .
C6 C 0.2694(3) 0.7553(3) 0.6221(3) 0.0491(8) Uani 1.0 2 d . . .
C7 C 0.2957(3) 0.7720(3) 0.5241(3) 0.0501(8) Uani 1.0 2 d . . .
C8 C 0.1859(3) 0.7413(3) 0.4391(3) 0.0510(8) Uani 1.0 2 d . . .
C9 C 0.2114(4) 0.7671(3) 0.3441(3) 0.0540(9) Uani 1.0 2 d . . .
C10 C 0.1253(4) 0.7557(4) 0.2423(3) 0.0688(11) Uani 1.0 2 d . . .
C11 C 0.1760(5) 0.7892(4) 0.1646(4) 0.0777(12) Uani 1.0 2 d . . .
C12 C 0.3108(5) 0.8336(4) 0.1824(4) 0.0775(12) Uani 1.0 2 d . . .
C13 C 0.3996(5) 0.8472(4) 0.2816(4) 0.0746(11) Uani 1.0 2 d . . .
C14 C 0.3483(4) 0.8153(4) 0.3617(3) 0.0588(9) Uani 1.0 2 d . . .
C15 C -0.0038(4) 0.6076(5) 0.8548(4) 0.0911(14) Uani 1.0 2 d . . .
C16 C 0.5134(4) 0.8178(5) 0.9376(4) 0.0999(16) Uani 1.0 2 d . . .
C17A C 0.2039(4) 0.1406(4) 0.7121(4) 0.0513(10) Uani 0.864(3) 2 d pdu a 1
C18 C 0.1739(4) 0.0849(4) 0.7874(4) 0.0701(11) Uani 1.0 2 d pdu a 1
C19 C 0.1906(4) 0.1669(4) 0.8919(3) 0.0614(9) Uani 1.0 2 d pdu a 1
C20 C 0.2392(4) 0.3038(4) 0.9191(3) 0.0611(9) Uani 1.0 2 d pdu a 1
C21 C 0.2703(4) 0.3597(4) 0.8435(3) 0.0649(10) Uani 1.0 2 d pdu a 1
C22 C 0.2516(3) 0.2705(4) 0.7339(3) 0.0514(8) Uani 1.0 2 d pdu a 1
C23A C 0.2745(4) 0.3055(5) 0.6410(4) 0.0489(10) Uani 0.864(3) 2 d pdu a 1
C24A C 0.2417(4) 0.1976(4) 0.5496(5) 0.0499(11) Uani 0.864(3) 2 d pdu a 1
C25 C 0.2558(4) 0.2289(4) 0.4523(3) 0.0635(10) Uani 1.0 2 d pdu a 1
C26 C 0.2312(4) 0.1471(4) 0.3458(4) 0.0705(11) Uani 1.0 2 d pdu a 1
C27 C 0.2573(4) 0.2035(5) 0.2667(4) 0.0774(12) Uani 1.0 2 d pdu a 1
C28 C 0.3082(4) 0.3384(5) 0.2969(4) 0.0781(12) Uani 1.0 2 d pdu a 1
C29 C 0.3294(4) 0.4178(4) 0.4009(4) 0.0713(11) Uani 1.0 2 d pdu a 1
C30 C 0.3028(4) 0.3624(4) 0.4773(3) 0.0641(10) Uani 1.0 2 d pdu a 1
C31 C 0.1370(5) -0.0146(4) 0.9556(4) 0.0891(14) Uani 1.0 2 d pdu a 1
C32 C 0.3066(5) 0.5088(4) 1.0610(4) 0.0892(14) Uani 1.0 2 d pdu a 1
C17B C 0.298(3) 0.386(3) 0.779(2) 0.049(6) Uiso 0.136(3) 2 d pdu a 2
C24B C 0.298(3) 0.336(3) 0.585(3) 0.047(6) Uiso 0.136(3) 2 d pdu a 2
C23B C 0.250(3) 0.222(4) 0.605(3) 0.031(6) Uiso 0.136(3) 2 d pdu a 2
H2 H -0.0086 0.6452 0.6724 0.0673 Uiso 1.0 2 calc R . .
H5 H 0.4444 0.8170 0.7410 0.0652 Uiso 1.0 2 calc R . .
H10 H 0.0345 0.7255 0.2286 0.0825 Uiso 1.0 2 calc R . .
H11 H 0.1189 0.7821 0.0980 0.0932 Uiso 1.0 2 calc R . .
H12 H 0.3426 0.8546 0.1274 0.0929 Uiso 1.0 2 calc R . .
H13 H 0.4901 0.8767 0.2936 0.0895 Uiso 1.0 2 calc R . .
H15A H -0.0264 0.5248 0.7988 0.1093 Uiso 1.0 2 calc R . .
H15B H -0.0598 0.6621 0.8330 0.1093 Uiso 1.0 2 calc R . .
H15C H -0.0158 0.5937 0.9212 0.1093 Uiso 1.0 2 calc R . .
H16A H 0.5329 0.9022 0.9268 0.1199 Uiso 1.0 2 calc R . .
H16B H 0.5492 0.7577 0.8916 0.1199 Uiso 1.0 2 calc R . .
H16C H 0.5522 0.8257 1.0124 0.1199 Uiso 1.0 2 calc R . .
H18 H 0.1430 -0.0054 0.7696 0.0841 Uiso 1.0 2 calc R a 1
H21 H 0.3017 0.4499 0.8606 0.0779 Uiso 1.0 2 calc R a 1
H26 H 0.1982 0.0571 0.3281 0.0846 Uiso 1.0 2 calc R a 1
H27 H 0.2410 0.1518 0.1950 0.0929 Uiso 1.0 2 calc R a 1
H28 H 0.3284 0.3757 0.2448 0.0938 Uiso 1.0 2 calc R a 1
H29 H 0.3614 0.5080 0.4190 0.0855 Uiso 1.0 2 calc R a 1
H31A H 0.2126 -0.0465 0.9432 0.1070 Uiso 1.0 2 calc R a 1
H31B H 0.0624 -0.0571 0.8932 0.1070 Uiso 1.0 2 calc R a 1
H31C H 0.1177 -0.0330 1.0185 0.1070 Uiso 1.0 2 calc R a 1
H32A H 0.2531 0.5494 1.0176 0.1071 Uiso 1.0 2 calc R a 1
H32B H 0.3946 0.5253 1.0532 0.1071 Uiso 1.0 2 calc R a 1
H32C H 0.3094 0.5445 1.1361 0.1071 Uiso 1.0 2 calc R a 1



#==============================================================================
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'Il Milione (Burla, et al., 2007)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_molecular_graphics    'CrystalStructure 4.0'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
S1 C1 1.750(4) yes . .
S1 C8 1.727(4) yes . .
S2 C7 1.734(4) yes . .
S2 C14 1.751(4) yes . .
S3A C17A 1.771(5) yes . .
S3A C24A 1.725(5) yes . .
S3B C17B 1.75(4) yes . .
S3B C24B 1.68(3) yes . .
S4A C23A 1.724(5) yes . .
S4A C30 1.775(4) yes . .
S4B C23B 1.72(3) yes . .
O1 C3 1.370(5) yes . .
O1 C15 1.421(5) yes . .
O2 C4 1.372(5) yes . .
O2 C16 1.404(5) yes . .
O3 C19 1.347(6) yes . .
O3 C31 1.427(5) yes . .
O4 C20 1.388(5) yes . .
O4 C32 1.397(5) yes . .
C1 C2 1.404(6) yes . .
C1 C6 1.399(5) yes . .
C2 C3 1.364(5) yes . .
C3 C4 1.426(5) yes . .
C4 C5 1.372(6) yes . .
C5 C6 1.406(5) yes . .
C6 C7 1.434(6) yes . .
C7 C8 1.359(5) yes . .
C8 C9 1.427(6) yes . .
C9 C10 1.417(5) yes . .
C9 C14 1.413(5) yes . .
C10 C11 1.361(7) yes . .
C11 C12 1.386(7) yes . .
C12 C13 1.396(6) yes . .
C13 C14 1.386(7) yes . .
C17A C18 1.359(7) yes . .
C17A C22 1.349(5) yes . .
C18 C19 1.392(6) yes . .
C19 C20 1.411(6) yes . .
C20 C21 1.368(7) yes . .
C21 C22 1.471(5) yes . .
C22 C23A 1.433(7) yes . .
C23A C24A 1.379(6) yes . .
C24A C25 1.445(8) yes . .
C25 C26 1.398(6) yes . .
C25 C30 1.378(6) yes . .
C26 C27 1.396(7) yes . .
C27 C28 1.392(7) yes . .
C28 C29 1.369(6) yes . .
C29 C30 1.358(7) yes . .
C24B C23B 1.37(5) yes . .
C2 H2 0.930 no . .
C5 H5 0.930 no . .
C10 H10 0.930 no . .
C11 H11 0.930 no . .
C12 H12 0.930 no . .
C13 H13 0.930 no . .
C15 H15A 0.960 no . .
C15 H15B 0.960 no . .
C15 H15C 0.960 no . .
C16 H16A 0.960 no . .
C16 H16B 0.960 no . .
C16 H16C 0.960 no . .
C18 H18 0.930 no . .
C21 H21 0.930 no . .
C26 H26 0.930 no . .
C27 H27 0.930 no . .
C28 H28 0.930 no . .
C29 H29 0.930 no . .
C31 H31A 0.960 no . .
C31 H31B 0.960 no . .
C31 H31C 0.960 no . .
C32 H32A 0.960 no . .
C32 H32B 0.960 no . .
C32 H32C 0.960 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
C1 S1 C8 90.18(17) yes . . .
C7 S2 C14 90.36(18) yes . . .
C17A S3A C24A 90.3(3) yes . . .
C17B S3B C24B 93.0(13) yes . . .
C23A S4A C30 89.6(2) yes . . .
C3 O1 C15 117.8(3) yes . . .
C4 O2 C16 117.5(4) yes . . .
C19 O3 C31 117.3(3) yes . . .
C20 O4 C32 118.2(4) yes . . .
S1 C1 C2 125.5(3) yes . . .
S1 C1 C6 113.0(3) yes . . .
C2 C1 C6 121.4(3) yes . . .
C1 C2 C3 118.7(4) yes . . .
O1 C3 C2 125.1(4) yes . . .
O1 C3 C4 114.3(3) yes . . .
C2 C3 C4 120.6(4) yes . . .
O2 C4 C3 114.0(4) yes . . .
O2 C4 C5 125.5(3) yes . . .
C3 C4 C5 120.5(3) yes . . .
C4 C5 C6 119.4(3) yes . . .
C1 C6 C5 119.2(4) yes . . .
C1 C6 C7 109.8(3) yes . . .
C5 C6 C7 131.0(3) yes . . .
S2 C7 C6 132.8(3) yes . . .
S2 C7 C8 113.1(3) yes . . .
C6 C7 C8 114.1(3) yes . . .
S1 C8 C7 112.9(3) yes . . .
S1 C8 C9 133.1(3) yes . . .
C7 C8 C9 113.9(4) yes . . .
C8 C9 C10 131.5(4) yes . . .
C8 C9 C14 110.4(3) yes . . .
C10 C9 C14 118.1(4) yes . . .
C9 C10 C11 119.7(4) yes . . .
C10 C11 C12 121.4(4) yes . . .
C11 C12 C13 121.1(5) yes . . .
C12 C13 C14 117.8(4) yes . . .
S2 C14 C9 112.2(3) yes . . .
S2 C14 C13 125.8(3) yes . . .
C9 C14 C13 122.0(4) yes . . .
S3A C17A C18 124.6(3) yes . . .
S3A C17A C22 111.9(4) yes . . .
C18 C17A C22 123.5(4) yes . . .
C17A C18 C19 118.1(4) yes . . .
O3 C19 C18 123.8(4) yes . . .
O3 C19 C20 115.4(3) yes . . .
C18 C19 C20 120.8(4) yes . . .
O4 C20 C19 114.8(4) yes . . .
O4 C20 C21 124.1(4) yes . . .
C19 C20 C21 121.0(4) yes . . .
C20 C21 C22 116.8(4) yes . . .
C17A C22 C21 119.6(4) yes . . .
C17A C22 C23A 113.1(4) yes . . .
C21 C22 C23A 127.2(4) yes . . .
S4A C23A C22 135.0(3) yes . . .
S4A C23A C24A 113.0(4) yes . . .
C22 C23A C24A 112.0(4) yes . . .
S3A C24A C23A 112.7(5) yes . . .
S3A C24A C25 133.2(3) yes . . .
C23A C24A C25 114.0(4) yes . . .
C24A C25 C26 130.4(4) yes . . .
C24A C25 C30 109.4(4) yes . . .
C26 C25 C30 120.2(5) yes . . .
C25 C26 C27 118.6(4) yes . . .
C26 C27 C28 119.0(4) yes . . .
C27 C28 C29 121.9(5) yes . . .
C28 C29 C30 118.8(4) yes . . .
S4A C30 C25 114.0(4) yes . . .
S4A C30 C29 124.4(3) yes . . .
C25 C30 C29 121.6(4) yes . . .
S3B C24B C23B 115(3) yes . . .
S4B C23B C24B 117(3) yes . . .
C1 C2 H2 120.680 no . . .
C3 C2 H2 120.663 no . . .
C4 C5 H5 120.289 no . . .
C6 C5 H5 120.293 no . . .
C9 C10 H10 120.158 no . . .
C11 C10 H10 120.150 no . . .
C10 C11 H11 119.290 no . . .
C12 C11 H11 119.295 no . . .
C11 C12 H12 119.474 no . . .
C13 C12 H12 119.466 no . . .
C12 C13 H13 121.124 no . . .
C14 C13 H13 121.121 no . . .
O1 C15 H15A 109.471 no . . .
O1 C15 H15B 109.474 no . . .
O1 C15 H15C 109.468 no . . .
H15A C15 H15B 109.471 no . . .
H15A C15 H15C 109.470 no . . .
H15B C15 H15C 109.474 no . . .
O2 C16 H16A 109.473 no . . .
O2 C16 H16B 109.471 no . . .
O2 C16 H16C 109.474 no . . .
H16A C16 H16B 109.466 no . . .
H16A C16 H16C 109.469 no . . .
H16B C16 H16C 109.474 no . . .
C17A C18 H18 120.940 no . . .
C19 C18 H18 120.947 no . . .
C20 C21 H21 121.592 no . . .
C22 C21 H21 121.577 no . . .
C25 C26 H26 120.722 no . . .
C27 C26 H26 120.718 no . . .
C26 C27 H27 120.520 no . . .
C28 C27 H27 120.517 no . . .
C27 C28 H28 119.047 no . . .
C29 C28 H28 119.047 no . . .
C28 C29 H29 120.600 no . . .
C30 C29 H29 120.615 no . . .
O3 C31 H31A 109.474 no . . .
O3 C31 H31B 109.467 no . . .
O3 C31 H31C 109.465 no . . .
H31A C31 H31B 109.473 no . . .
H31A C31 H31C 109.475 no . . .
H31B C31 H31C 109.473 no . . .
O4 C32 H32A 109.472 no . . .
O4 C32 H32B 109.473 no . . .
O4 C32 H32C 109.470 no . . .
H32A C32 H32B 109.472 no . . .
H32A C32 H32C 109.471 no . . .
H32B C32 H32C 109.470 no . . .

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_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
C1 S1 C8 C7 1.6(3) no . . . .
C1 S1 C8 C9 -175.3(3) no . . . .
C8 S1 C1 C2 -178.0(3) no . . . .
C8 S1 C1 C6 -0.9(3) no . . . .
C7 S2 C14 C9 0.3(3) no . . . .
C7 S2 C14 C13 179.5(3) no . . . .
C14 S2 C7 C6 -175.9(3) no . . . .
C14 S2 C7 C8 0.8(3) no . . . .
C17A S3A C24A C23A 0.5(3) no . . . .
C17A S3A C24A C25 -175.8(4) no . . . .
C24A S3A C17A C18 179.3(4) no . . . .
C24A S3A C17A C22 -0.4(3) no . . . .
C17B S3B C24B C23B 0.9(19) no . . . .
C23A S4A C30 C25 0.2(3) no . . . .
C23A S4A C30 C29 -178.4(3) no . . . .
C30 S4A C23A C22 -176.6(4) no . . . .
C30 S4A C23A C24A 0.7(3) no . . . .
C15 O1 C3 C2 5.6(5) no . . . .
C15 O1 C3 C4 -176.3(3) no . . . .
C16 O2 C4 C3 176.4(4) no . . . .
C16 O2 C4 C5 -2.6(6) no . . . .
C31 O3 C19 C18 9.6(5) no . . . .
C31 O3 C19 C20 -169.5(3) no . . . .
C32 O4 C20 C19 176.7(3) no . . . .
C32 O4 C20 C21 -3.0(6) no . . . .
S1 C1 C2 C3 177.7(2) no . . . .
S1 C1 C6 C5 178.74(19) no . . . .
S1 C1 C6 C7 0.0(4) no . . . .
C2 C1 C6 C5 -4.0(5) no . . . .
C2 C1 C6 C7 177.3(3) no . . . .
C6 C1 C2 C3 0.8(5) no . . . .
C1 C2 C3 O1 -179.1(3) no . . . .
C1 C2 C3 C4 2.9(5) no . . . .
O1 C3 C4 O2 -0.7(5) no . . . .
O1 C3 C4 C5 178.4(3) no . . . .
C2 C3 C4 O2 177.5(3) no . . . .
C2 C3 C4 C5 -3.4(5) no . . . .
O2 C4 C5 C6 179.1(3) no . . . .
C3 C4 C5 C6 0.1(5) no . . . .
C4 C5 C6 C1 3.5(5) no . . . .
C4 C5 C6 C7 -178.1(3) no . . . .
C1 C6 C7 S2 177.9(3) no . . . .
C1 C6 C7 C8 1.2(4) no . . . .
C5 C6 C7 S2 -0.6(6) no . . . .
C5 C6 C7 C8 -177.3(3) no . . . .
S2 C7 C8 S1 -179.33(16) no . . . .
S2 C7 C8 C9 -1.7(4) no . . . .
C6 C7 C8 S1 -2.0(4) no . . . .
C6 C7 C8 C9 175.6(3) no . . . .
S1 C8 C9 C10 0.7(6) no . . . .
S1 C8 C9 C14 178.9(3) no . . . .
C7 C8 C9 C10 -176.3(3) no . . . .
C7 C8 C9 C14 1.9(4) no . . . .
C8 C9 C10 C11 179.0(3) no . . . .
C8 C9 C14 S2 -1.3(4) no . . . .
C8 C9 C14 C13 179.5(3) no . . . .
C10 C9 C14 S2 177.2(3) no . . . .
C10 C9 C14 C13 -2.0(5) no . . . .
C14 C9 C10 C11 0.9(5) no . . . .
C9 C10 C11 C12 0.4(6) no . . . .
C10 C11 C12 C13 -0.8(6) no . . . .
C11 C12 C13 C14 -0.2(6) no . . . .
C12 C13 C14 S2 -177.4(3) no . . . .
C12 C13 C14 C9 1.7(6) no . . . .
S3A C17A C18 C19 -178.1(3) no . . . .
S3A C17A C22 C21 178.1(2) no . . . .
S3A C17A C22 C23A 0.1(4) no . . . .
C18 C17A C22 C21 -1.6(6) no . . . .
C18 C17A C22 C23A -179.5(4) no . . . .
C22 C17A C18 C19 1.5(6) no . . . .
C17A C18 C19 O3 -180.0(4) no . . . .
C17A C18 C19 C20 -0.9(6) no . . . .
O3 C19 C20 O4 -0.1(5) no . . . .
O3 C19 C20 C21 179.6(3) no . . . .
C18 C19 C20 O4 -179.2(3) no . . . .
C18 C19 C20 C21 0.5(6) no . . . .
O4 C20 C21 C22 179.2(3) no . . . .
C19 C20 C21 C22 -0.5(6) no . . . .
C20 C21 C22 C17A 1.0(5) no . . . .
C20 C21 C22 C23A 178.6(3) no . . . .
C17A C22 C23A S4A 177.6(4) no . . . .
C17A C22 C23A C24A 0.2(5) no . . . .
C21 C22 C23A S4A -0.2(7) no . . . .
C21 C22 C23A C24A -177.5(3) no . . . .
S4A C23A C24A S3A -178.4(3) no . . . .
S4A C23A C24A C25 -1.4(5) no . . . .
C22 C23A C24A S3A -0.5(5) no . . . .
C22 C23A C24A C25 176.5(3) no . . . .
S3A C24A C25 C26 -3.1(7) no . . . .
S3A C24A C25 C30 177.7(3) no . . . .
C23A C24A C25 C26 -179.4(4) no . . . .
C23A C24A C25 C30 1.5(5) no . . . .
C24A C25 C26 C27 -178.0(4) no . . . .
C24A C25 C30 S4A -0.9(5) no . . . .
C24A C25 C30 C29 177.7(3) no . . . .
C26 C25 C30 S4A 179.8(3) no . . . .
C26 C25 C30 C29 -1.6(6) no . . . .
C30 C25 C26 C27 1.0(6) no . . . .
C25 C26 C27 C28 0.8(6) no . . . .
C26 C27 C28 C29 -2.1(7) no . . . .
C27 C28 C29 C30 1.6(7) no . . . .
C28 C29 C30 S4A 178.7(4) no . . . .
C28 C29 C30 C25 0.3(6) no . . . .
S3B C24B C23B S4B 176.5(15) no . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
S1 C10 3.552(5) no . .
S2 C5 3.540(5) no . .
S3A C26 3.538(6) no . .
S4A C21 3.542(5) no . .
O1 O2 2.546(4) no . .
O3 O4 2.572(4) no . .
C1 C4 2.764(5) no . .
C2 C5 2.818(5) no . .
C2 C15 2.822(7) no . .
C3 C6 2.787(6) no . .
C5 C16 2.820(6) no . .
C9 C12 2.785(7) no . .
C10 C13 2.816(6) no . .
C11 C14 2.757(6) no . .
C17A C20 2.756(6) no . .
C18 C21 2.830(6) no . .
C18 C31 2.786(8) no . .
C19 C22 2.762(6) no . .
C21 C32 2.818(6) no . .
C24A C29 3.599(8) no . .
C25 C28 2.739(7) no . .
C26 C29 2.793(6) no . .
C27 C30 2.759(6) no . .
C17B C23B 2.40(4) no . .
S1 C23A 3.413(5) no . 2_566
S1 C24A 3.469(5) no . 2_566
S1 C24B 3.50(3) no . 2_566
S1 C23B 3.46(3) no . 2_566
S2 C25 3.379(5) no . 2_666
S3A C7 3.418(4) no . 1_545
S3A C8 3.401(4) no . 1_545
S3B C3 3.448(10) no . .
S3B C4 3.160(9) no . .
S3B C5 3.241(9) no . .
S3B C6 3.584(10) no . .
S4A C5 3.442(4) no . .
S4A C6 3.451(4) no . .
S4B C8 3.550(8) no . 1_545
S4B C9 3.535(8) no . 1_545
O1 C31 3.297(5) no . 1_565
O3 C16 3.275(5) no . 2_667
O4 C15 3.379(6) no . 2_567
O4 C16 3.538(6) no . 2_667
C3 S3B 3.448(10) no . .
C3 C31 3.463(6) no . 1_565
C4 S3B 3.160(9) no . .
C5 S3B 3.241(9) no . .
C5 S4A 3.442(4) no . .
C6 S3B 3.584(10) no . .
C6 S4A 3.451(4) no . .
C7 S3A 3.418(4) no . 1_565
C8 S3A 3.401(4) no . 1_565
C8 S4B 3.550(8) no . 1_565
C9 S4B 3.535(8) no . 1_565
C12 C32 3.466(6) no . 1_554
C15 O4 3.379(6) no . 2_567
C16 O3 3.275(5) no . 2_667
C16 O4 3.538(6) no . 2_667
C16 C19 3.406(6) no . 2_667
C16 C20 3.545(7) no . 2_667
C19 C16 3.406(6) no . 2_667
C20 C16 3.545(7) no . 2_667
C23A S1 3.413(5) no . 2_566
C24A S1 3.469(5) no . 2_566
C25 S2 3.379(5) no . 2_666
C31 O1 3.297(5) no . 1_545
C31 C3 3.463(6) no . 1_545
C31 C31 3.415(8) no . 2_557
C32 C12 3.466(6) no . 1_556
C24B S1 3.50(3) no . 2_566
C23B S1 3.46(3) no . 2_566
S1 H2 2.9619 no . .
S1 H10 3.3248 no . .
S2 H5 3.3036 no . .
S2 H13 2.9588 no . .
S3A H18 2.9182 no . .
S3A H26 3.3042 no . .
S4A H21 3.3082 no . .
S4A H29 2.9120 no . .
O1 H2 2.6459 no . .
O2 H5 2.6565 no . .
O3 H18 2.6388 no . .
O4 H21 2.6576 no . .
C1 H5 3.2608 no . .
C2 H15A 2.7812 no . .
C2 H15B 2.7367 no . .
C3 H5 3.2721 no . .
C3 H15A 2.6125 no . .
C3 H15B 2.6214 no . .
C3 H15C 3.1844 no . .
C4 H2 3.2684 no . .
C4 H16A 2.6017 no . .
C4 H16B 2.5959 no . .
C4 H16C 3.1716 no . .
C5 H16A 2.7419 no . .
C5 H16B 2.7601 no . .
C6 H2 3.2818 no . .
C7 H5 2.8294 no . .
C8 H10 2.8421 no . .
C9 H11 3.2415 no . .
C9 H13 3.2893 no . .
C10 H12 3.2249 no . .
C11 H13 3.2635 no . .
C12 H10 3.2326 no . .
C13 H11 3.2539 no . .
C14 H10 3.2720 no . .
C14 H12 3.2242 no . .
C15 H2 2.5404 no . .
C16 H5 2.5400 no . .
C17A H21 3.2784 no . .
C18 H31A 2.7931 no . .
C18 H31B 2.6438 no . .
C19 H21 3.2678 no . .
C19 H31A 2.6106 no . .
C19 H31B 2.5910 no . .
C19 H31C 3.1641 no . .
C20 H18 3.2811 no . .
C20 H32A 2.6120 no . .
C20 H32B 2.6180 no . .
C20 H32C 3.1872 no . .
C21 H32A 2.7279 no . .
C21 H32B 2.7736 no . .
C22 H18 3.2185 no . .
C23A H21 2.8461 no . .
C24A H26 2.8256 no . .
C25 H27 3.2483 no . .
C25 H29 3.2276 no . .
C26 H28 3.2384 no . .
C27 H29 3.2516 no . .
C28 H26 3.2479 no . .
C29 H27 3.2479 no . .
C30 H26 3.2476 no . .
C30 H28 3.1834 no . .
C31 H18 2.5027 no . .
C32 H21 2.5473 no . .
H2 H15A 2.3941 no . .
H2 H15B 2.2781 no . .
H2 H15C 3.4927 no . .
H5 H16A 2.3017 no . .
H5 H16B 2.3581 no . .
H5 H16C 3.4920 no . .
H10 H11 2.2830 no . .
H11 H12 2.2982 no . .
H12 H13 2.3346 no . .
H18 H31A 2.4326 no . .
H18 H31B 2.1592 no . .
H18 H31C 3.4462 no . .
H21 H32A 2.2919 no . .
H21 H32B 2.3835 no . .
H21 H32C 3.4990 no . .
H26 H27 2.3438 no . .
H27 H28 2.3158 no . .
H28 H29 2.2939 no . .
S1 H2 3.5088 no . 2_566
S2 H13 3.5012 no . 2_676
S2 H29 3.2884 no . .
S3A H13 3.3845 no . 2_666
S3B H5 3.5689 no . .
S3B H16B 3.5255 no . .
S4A H29 3.4234 no . 2_666
O1 H11 2.9631 no . 1_556
O1 H12 3.4932 no . 1_556
O1 H21 3.2411 no . .
O1 H31A 2.8904 no . 1_565
O1 H31B 3.1217 no . 1_565
O1 H31C 3.3460 no . 1_565
O1 H32A 2.8184 no . .
O2 H12 2.8857 no . 1_556
O2 H16A 3.4864 no . 2_677
O2 H21 3.2942 no . .
O2 H31A 2.8642 no . 1_565
O2 H32A 3.3121 no . .
O3 H11 3.3713 no . 2_566
O3 H15B 3.4998 no . 2_567
O3 H16A 3.2998 no . 2_667
O3 H16B 3.0484 no . 2_667
O3 H16C 2.9391 no . 2_667
O3 H27 2.7834 no . 1_556
O3 H31B 3.3821 no . 2_557
O3 H31C 3.0417 no . 2_557
O4 H15B 3.1039 no . 2_567
O4 H15C 2.8179 no . 2_567
O4 H16B 2.9143 no . 2_667
O4 H16C 3.2706 no . 2_667
O4 H28 2.8175 no . 1_556
C1 H18 3.2839 no . 1_565
C2 H18 3.2345 no . 1_565
C2 H31B 3.4982 no . 1_565
C3 H18 3.3382 no . 1_565
C3 H21 3.5123 no . .
C3 H31A 2.9083 no . 1_565
C3 H31B 3.1830 no . 1_565
C4 H18 3.4537 no . 1_565
C4 H21 3.5340 no . .
C4 H31A 2.9026 no . 1_565
C5 H18 3.5274 no . 1_565
C6 H18 3.4765 no . 1_565
C7 H29 3.1120 no . .
C8 H15A 3.5287 no . 2_566
C8 H29 3.3857 no . .
C9 H15A 3.2703 no . 2_566
C9 H26 3.2350 no . 1_565
C10 H15A 2.9169 no . 2_566
C10 H26 3.0742 no . 1_565
C10 H32C 3.4859 no . 1_554
C11 H15C 3.3442 no . 1_554
C11 H26 3.0814 no . 1_565
C11 H31C 3.1066 no . 1_564
C11 H32A 3.1685 no . 1_554
C11 H32C 3.1959 no . 1_554
C12 H26 3.2596 no . 1_565
C12 H31C 3.4217 no . 1_564
C12 H32A 3.1552 no . 1_554
C12 H32C 3.0358 no . 1_554
C13 H26 3.4196 no . 1_565
C13 H32C 3.2087 no . 1_554
C14 H26 3.3707 no . 1_565
C14 H32C 3.4981 no . 1_554
C15 H10 3.4352 no . 2_566
C15 H11 3.1347 no . 1_556
C15 H28 3.4790 no . 2_566
C15 H31B 3.4705 no . 1_565
C15 H32A 3.3542 no . .
C15 H32C 3.4448 no . 2_567
C16 H12 3.3943 no . 1_556
C16 H16A 3.2842 no . 2_677
C16 H27 3.4776 no . 2_666
C16 H31A 3.2767 no . 2_667
C17A H10 3.2761 no . 2_566
C17A H13 3.3192 no . 2_666
C18 H10 3.2836 no . 2_566
C18 H16C 3.2910 no . 2_667
C19 H10 3.1461 no . 2_566
C19 H11 3.4652 no . 2_566
C19 H16B 3.3350 no . 2_667
C19 H16C 2.7382 no . 2_667
C20 H10 3.0530 no . 2_566
C20 H16B 3.2709 no . 2_667
C20 H16C 2.9281 no . 2_667
C21 H10 3.0876 no . 2_566
C21 H16C 3.5984 no . 2_667
C21 H32B 3.4213 no . 2_667
C22 H10 3.2067 no . 2_566
C22 H13 3.4497 no . 2_666
C23A H13 3.5453 no . 2_666
C24A H13 3.4889 no . 2_666
C25 H2 3.4661 no . 2_566
C26 H2 3.5520 no . 2_566
C27 H2 3.4807 no . 2_566
C27 H5 3.2507 no . 2_666
C27 H15B 3.0194 no . 2_566
C27 H16B 3.3009 no . 2_666
C27 H31B 3.4541 no . 2_556
C27 H31C 3.4373 no . 1_554
C28 H2 3.3400 no . 2_566
C28 H5 3.4220 no . 2_666
C28 H15B 2.8235 no . 2_566
C28 H16B 3.2368 no . 2_666
C28 H32C 3.4636 no . 1_554
C29 H2 3.2491 no . 2_566
C29 H15B 3.5324 no . 2_566
C29 H29 3.4473 no . 2_666
C30 H2 3.2998 no . 2_566
C30 H29 3.4460 no . 2_666
C31 H11 3.2608 no . 1_546
C31 H12 3.5382 no . 1_546
C31 H15B 3.5318 no . 1_545
C31 H16A 3.3917 no . 2_667
C31 H16C 3.4728 no . 2_667
C31 H27 3.0578 no . 1_556
C31 H31B 3.2789 no . 2_557
C31 H31C 2.9265 no . 2_557
C32 H12 3.5630 no . 1_556
C32 H15C 3.1996 no . 2_567
C32 H28 3.1194 no . 1_556
C17B H10 3.5261 no . 2_566
C23B H13 3.2839 no . 2_666
H2 S1 3.5088 no . 2_566
H2 C25 3.4661 no . 2_566
H2 C26 3.5520 no . 2_566
H2 C27 3.4807 no . 2_566
H2 C28 3.3400 no . 2_566
H2 C29 3.2491 no . 2_566
H2 C30 3.2998 no . 2_566
H2 H31B 3.5901 no . 1_565
H5 S3B 3.5689 no . .
H5 C27 3.2507 no . 2_666
H5 C28 3.4220 no . 2_666
H5 H13 3.4519 no . 2_676
H5 H27 3.2148 no . 2_666
H5 H28 3.4641 no . 2_666
H10 C15 3.4352 no . 2_566
H10 C17A 3.2761 no . 2_566
H10 C18 3.2836 no . 2_566
H10 C19 3.1461 no . 2_566
H10 C20 3.0530 no . 2_566
H10 C21 3.0876 no . 2_566
H10 C22 3.2067 no . 2_566
H10 C17B 3.5261 no . 2_566
H10 H15A 2.6320 no . 2_566
H10 H15C 3.4679 no . 2_566
H10 H21 3.5503 no . 2_566
H10 H26 3.4921 no . 1_565
H11 O1 2.9631 no . 1_554
H11 O3 3.3713 no . 2_566
H11 C15 3.1347 no . 1_554
H11 C19 3.4652 no . 2_566
H11 C31 3.2608 no . 1_564
H11 H15B 3.3909 no . 1_554
H11 H15C 2.6064 no . 1_554
H11 H26 3.4965 no . 1_565
H11 H31A 3.3029 no . 1_564
H11 H31B 3.5828 no . 1_564
H11 H31C 2.4972 no . 1_564
H11 H32A 3.1716 no . 1_554
H12 O1 3.4932 no . 1_554
H12 O2 2.8857 no . 1_554
H12 C16 3.3943 no . 1_554
H12 C31 3.5382 no . 1_564
H12 C32 3.5630 no . 1_554
H12 H16A 3.0795 no . 2_676
H12 H16C 2.9837 no . 1_554
H12 H27 3.5352 no . 1_565
H12 H31A 3.0625 no . 1_564
H12 H31C 3.1144 no . 1_564
H12 H32A 3.1398 no . 1_554
H12 H32C 3.3614 no . 1_554
H13 S2 3.5012 no . 2_676
H13 S3A 3.3845 no . 2_666
H13 C17A 3.3192 no . 2_666
H13 C22 3.4497 no . 2_666
H13 C23A 3.5453 no . 2_666
H13 C24A 3.4889 no . 2_666
H13 C23B 3.2839 no . 2_666
H13 H5 3.4519 no . 2_676
H15A C8 3.5287 no . 2_566
H15A C9 3.2703 no . 2_566
H15A C10 2.9169 no . 2_566
H15A H10 2.6320 no . 2_566
H15A H28 3.5445 no . 2_566
H15A H32A 3.5909 no . .
H15A H32C 3.3398 no . 2_567
H15B O3 3.4998 no . 2_567
H15B O4 3.1039 no . 2_567
H15B C27 3.0194 no . 2_566
H15B C28 2.8235 no . 2_566
H15B C29 3.5324 no . 2_566
H15B C31 3.5318 no . 1_565
H15B H11 3.3909 no . 1_556
H15B H27 3.0565 no . 2_566
H15B H28 2.7461 no . 2_566
H15B H31B 2.9318 no . 1_565
H15B H31C 3.4981 no . 1_565
H15B H32C 3.3558 no . 2_567
H15C O4 2.8179 no . 2_567
H15C C11 3.3442 no . 1_556
H15C C32 3.1996 no . 2_567
H15C H10 3.4679 no . 2_566
H15C H11 2.6064 no . 1_556
H15C H15C 3.2730 no . 2_567
H15C H32A 3.0444 no . .
H15C H32A 3.1175 no . 2_567
H15C H32C 3.0744 no . 2_567
H16A O2 3.4864 no . 2_677
H16A O3 3.2998 no . 2_667
H16A C16 3.2842 no . 2_677
H16A C31 3.3917 no . 2_667
H16A H12 3.0795 no . 2_676
H16A H16A 2.7804 no . 2_677
H16A H16C 3.1938 no . 2_677
H16A H27 3.2340 no . 2_666
H16A H31A 3.5986 no . 1_565
H16A H31A 2.8160 no . 2_667
H16B S3B 3.5255 no . .
H16B O3 3.0484 no . 2_667
H16B O4 2.9143 no . 2_667
H16B C19 3.3350 no . 2_667
H16B C20 3.2709 no . 2_667
H16B C27 3.3009 no . 2_666
H16B C28 3.2368 no . 2_666
H16B H27 2.8761 no . 2_666
H16B H28 2.7169 no . 2_666
H16B H31A 3.5261 no . 2_667
H16B H32B 3.4529 no . 2_667
H16C O3 2.9391 no . 2_667
H16C O4 3.2706 no . 2_667
H16C C18 3.2910 no . 2_667
H16C C19 2.7382 no . 2_667
H16C C20 2.9281 no . 2_667
H16C C21 3.5984 no . 2_667
H16C C31 3.4728 no . 2_667
H16C H12 2.9837 no . 1_556
H16C H16A 3.1938 no . 2_677
H16C H31A 3.0030 no . 2_667
H18 C1 3.2839 no . 1_545
H18 C2 3.2345 no . 1_545
H18 C3 3.3382 no . 1_545
H18 C4 3.4537 no . 1_545
H18 C5 3.5274 no . 1_545
H18 C6 3.4765 no . 1_545
H18 H26 3.4834 no . 2_556
H21 O1 3.2411 no . .
H21 O2 3.2942 no . .
H21 C3 3.5123 no . .
H21 C4 3.5340 no . .
H21 H10 3.5503 no . 2_566
H21 H32B 3.1319 no . 2_667
H26 C9 3.2350 no . 1_545
H26 C10 3.0742 no . 1_545
H26 C11 3.0814 no . 1_545
H26 C12 3.2596 no . 1_545
H26 C13 3.4196 no . 1_545
H26 C14 3.3707 no . 1_545
H26 H10 3.4921 no . 1_545
H26 H11 3.4965 no . 1_545
H26 H18 3.4834 no . 2_556
H26 H31B 3.5679 no . 2_556
H27 O3 2.7834 no . 1_554
H27 C16 3.4776 no . 2_666
H27 C31 3.0578 no . 1_554
H27 H5 3.2148 no . 2_666
H27 H12 3.5352 no . 1_545
H27 H15B 3.0565 no . 2_566
H27 H16A 3.2340 no . 2_666
H27 H16B 2.8761 no . 2_666
H27 H31A 3.3844 no . 1_554
H27 H31B 3.0847 no . 2_556
H27 H31C 2.5611 no . 1_554
H28 O4 2.8175 no . 1_554
H28 C15 3.4790 no . 2_566
H28 C32 3.1194 no . 1_554
H28 H5 3.4641 no . 2_666
H28 H15A 3.5445 no . 2_566
H28 H15B 2.7461 no . 2_566
H28 H16B 2.7169 no . 2_666
H28 H32B 3.4777 no . 1_554
H28 H32C 2.6134 no . 1_554
H29 S2 3.2884 no . .
H29 S4A 3.4234 no . 2_666
H29 C7 3.1120 no . .
H29 C8 3.3857 no . .
H29 C29 3.4473 no . 2_666
H29 C30 3.4460 no . 2_666
H29 H29 3.3095 no . 2_666
H31A O1 2.8904 no . 1_545
H31A O2 2.8642 no . 1_545
H31A C3 2.9083 no . 1_545
H31A C4 2.9026 no . 1_545
H31A C16 3.2767 no . 2_667
H31A H11 3.3029 no . 1_546
H31A H12 3.0625 no . 1_546
H31A H16A 3.5986 no . 1_545
H31A H16A 2.8160 no . 2_667
H31A H16B 3.5261 no . 2_667
H31A H16C 3.0030 no . 2_667
H31A H27 3.3844 no . 1_556
H31B O1 3.1217 no . 1_545
H31B O3 3.3821 no . 2_557
H31B C2 3.4982 no . 1_545
H31B C3 3.1830 no . 1_545
H31B C15 3.4705 no . 1_545
H31B C27 3.4541 no . 2_556
H31B C31 3.2789 no . 2_557
H31B H2 3.5901 no . 1_545
H31B H11 3.5828 no . 1_546
H31B H15B 2.9318 no . 1_545
H31B H26 3.5679 no . 2_556
H31B H27 3.0847 no . 2_556
H31B H31B 3.4182 no . 2_557
H31B H31C 2.6533 no . 2_557
H31C O1 3.3460 no . 1_545
H31C O3 3.0417 no . 2_557
H31C C11 3.1066 no . 1_546
H31C C12 3.4217 no . 1_546
H31C C27 3.4373 no . 1_556
H31C C31 2.9265 no . 2_557
H31C H11 2.4972 no . 1_546
H31C H12 3.1144 no . 1_546
H31C H15B 3.4981 no . 1_545
H31C H27 2.5611 no . 1_556
H31C H31B 2.6533 no . 2_557
H31C H31C 2.7039 no . 2_557
H32A O1 2.8184 no . .
H32A O2 3.3121 no . .
H32A C11 3.1685 no . 1_556
H32A C12 3.1552 no . 1_556
H32A C15 3.3542 no . .
H32A H11 3.1716 no . 1_556
H32A H12 3.1398 no . 1_556
H32A H15A 3.5909 no . .
H32A H15C 3.0444 no . .
H32A H15C 3.1175 no . 2_567
H32B C21 3.4213 no . 2_667
H32B H16B 3.4529 no . 2_667
H32B H21 3.1319 no . 2_667
H32B H28 3.4777 no . 1_556
H32B H32B 2.9569 no . 2_667
H32C C10 3.4859 no . 1_556
H32C C11 3.1959 no . 1_556
H32C C12 3.0358 no . 1_556
H32C C13 3.2087 no . 1_556
H32C C14 3.4981 no . 1_556
H32C C15 3.4448 no . 2_567
H32C C28 3.4636 no . 1_556
H32C H12 3.3614 no . 1_556
H32C H15A 3.3398 no . 2_567
H32C H15B 3.3558 no . 2_567
H32C H15C 3.0744 no . 2_567
H32C H28 2.6134 no . 1_556

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.

#==============================================================================
#     End of CIF
#==============================================================================
####################################################################### 
# 
# 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_dithiin-5a
_database_code_depnum_ccdc_archive 'CCDC 1529671'
_audit_update_record             
;
2017-01-25 deposited with the CCDC.
2017-02-20 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C16 H12 O2 S3'
_chemical_formula_moiety         'C16 H12 O2 S3'
_chemical_formula_weight         332.45
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   11.122(5)
_cell_length_b                   11.208(5)
_cell_length_c                   12.801(6)
_cell_angle_alpha                112.898(6)
_cell_angle_beta                 93.135(4)
_cell_angle_gamma                90.892(4)
_cell_volume                     1466.6(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3623
_cell_measurement_theta_min      3.09
_cell_measurement_theta_max      27.49
_cell_measurement_temperature    293
#------------------------------------------------------------------------------
_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_exptl_crystal_density_diffrn    1.506
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             688.00
_exptl_absorpt_coefficient_mu    0.505
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.704
_exptl_absorpt_correction_T_max  0.904

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      293
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku Mercury70'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.314
_diffrn_reflns_number            9412
_diffrn_reflns_av_R_equivalents  0.0306
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measured_fraction_theta_full 0.973
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       10
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             5024
_reflns_number_gt                3744
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0508
_refine_ls_wR_factor_ref         0.1687
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         5022
_refine_ls_number_parameters     379
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0913P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         0.400
_refine_diff_density_min         -0.360
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.1246 0.1234
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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 0.51525(8) 0.29882(9) 0.53769(8) 0.0492(3) Uani 1.0 2 d . . .
S2 S 0.22934(8) 0.42483(9) 0.37306(8) 0.0537(3) Uani 1.0 2 d . . .
S3 S 0.16829(9) 0.23576(9) 0.28402(9) 0.0573(3) Uani 1.0 2 d . . .
S4 S 0.28443(8) 0.20049(9) 0.68696(8) 0.0505(3) Uani 1.0 2 d . . .
S5 S -0.03415(8) 0.08471(9) 0.80142(8) 0.0515(3) Uani 1.0 2 d . . .
S6 S 0.04639(10) 0.15619(9) 0.96412(8) 0.0574(3) Uani 1.0 2 d . . .
O1 O 0.4637(3) 0.6884(3) 0.9231(3) 0.0625(8) Uani 1.0 2 d . . .
O2 O 0.2786(2) 0.7585(3) 0.8389(2) 0.0517(7) Uani 1.0 2 d . . .
O3 O 0.2632(3) -0.2262(3) 0.31937(19) 0.0509(6) Uani 1.0 2 d . . .
O4 O 0.0746(3) -0.3070(3) 0.3801(2) 0.0532(7) Uani 1.0 2 d . . .
C1 C 0.4561(3) 0.4384(3) 0.6334(3) 0.0430(8) Uani 1.0 2 d . . .
C2 C 0.4963(3) 0.5060(4) 0.7459(3) 0.0493(9) Uani 1.0 2 d . . .
C3 C 0.4349(3) 0.6133(4) 0.8115(4) 0.0493(9) Uani 1.0 2 d . . .
C4 C 0.3323(3) 0.6541(3) 0.7633(3) 0.0448(8) Uani 1.0 2 d . . .
C5 C 0.2951(3) 0.5887(3) 0.6515(3) 0.0449(8) Uani 1.0 2 d . . .
C6 C 0.3586(3) 0.4789(4) 0.5839(3) 0.0448(8) Uani 1.0 2 d . . .
C7 C 0.3343(3) 0.3946(3) 0.4660(3) 0.0430(8) Uani 1.0 2 d . . .
C8 C 0.4085(3) 0.2942(4) 0.4301(3) 0.0443(8) Uani 1.0 2 d . . .
C9 C 0.4086(4) 0.1906(3) 0.3157(3) 0.0444(8) Uani 1.0 2 d . . .
C10 C 0.5130(4) 0.1176(4) 0.2811(4) 0.0507(9) Uani 1.0 2 d . . .
C11 C 0.5090(4) 0.0192(4) 0.1716(4) 0.0600(11) Uani 1.0 2 d . . .
C12 C 0.4082(5) -0.0064(4) 0.1004(4) 0.0642(11) Uani 1.0 2 d . . .
C13 C 0.3075(4) 0.0632(4) 0.1333(4) 0.0601(11) Uani 1.0 2 d . . .
C14 C 0.3070(4) 0.1620(3) 0.2402(3) 0.0466(9) Uani 1.0 2 d . . .
C15 C 0.5712(4) 0.6623(5) 0.9734(4) 0.0865(15) Uani 1.0 2 d . . .
C16 C 0.1757(4) 0.8041(4) 0.7974(4) 0.0676(12) Uani 1.0 2 d . . .
C17 C 0.2287(3) 0.0504(3) 0.5875(3) 0.0432(8) Uani 1.0 2 d . . .
C18 C 0.2780(3) -0.0233(4) 0.4854(3) 0.0465(9) Uani 1.0 2 d . . .
C19 C 0.2244(3) -0.1429(4) 0.4191(3) 0.0434(8) Uani 1.0 2 d . . .
C20 C 0.1189(3) -0.1879(3) 0.4548(3) 0.0423(8) Uani 1.0 2 d . . .
C21 C 0.0704(3) -0.1146(3) 0.5546(3) 0.0412(8) Uani 1.0 2 d . . .
C22 C 0.1262(3) 0.0067(3) 0.6232(3) 0.0393(8) Uani 1.0 2 d . . .
C23 C 0.0931(3) 0.0998(4) 0.7310(3) 0.0426(8) Uani 1.0 2 d . . .
C24 C 0.1677(3) 0.2079(4) 0.7747(3) 0.0449(8) Uani 1.0 2 d . . .
C25 C 0.1572(3) 0.3212(4) 0.8823(3) 0.0440(8) Uani 1.0 2 d . . .
C26 C 0.2033(4) 0.4437(4) 0.8949(4) 0.0539(10) Uani 1.0 2 d . . .
C27 C 0.1979(4) 0.5485(4) 0.9976(4) 0.0572(10) Uani 1.0 2 d . . .
C28 C 0.1456(4) 0.5347(4) 1.0865(4) 0.0629(11) Uani 1.0 2 d . . .
C29 C 0.0966(4) 0.4160(4) 1.0755(3) 0.0560(10) Uani 1.0 2 d . . .
C30 C 0.1018(3) 0.3094(4) 0.9731(3) 0.0500(9) Uani 1.0 2 d . . .
C31 C 0.3506(4) -0.1748(4) 0.2685(3) 0.0553(10) Uani 1.0 2 d . . .
C32 C -0.0265(4) -0.3606(4) 0.4125(4) 0.0619(11) Uani 1.0 2 d . . .
H2 H 0.5634 0.4798 0.7769 0.0591 Uiso 1.0 2 calc R . .
H5 H 0.2290 0.6156 0.6198 0.0538 Uiso 1.0 2 calc R . .
H10 H 0.5821 0.1346 0.3296 0.0609 Uiso 1.0 2 calc R . .
H11 H 0.5766 -0.0294 0.1474 0.0720 Uiso 1.0 2 calc R . .
H12 H 0.4078 -0.0722 0.0284 0.0770 Uiso 1.0 2 calc R . .
H13 H 0.2391 0.0442 0.0838 0.0721 Uiso 1.0 2 calc R . .
H15A H 0.6389 0.6764 0.9356 0.1038 Uiso 1.0 2 calc R . .
H15B H 0.5680 0.5739 0.9665 0.1038 Uiso 1.0 2 calc R . .
H15C H 0.5797 0.7190 1.0523 0.1038 Uiso 1.0 2 calc R . .
H16A H 0.1585 0.8888 0.8510 0.0811 Uiso 1.0 2 calc R . .
H16B H 0.1079 0.7457 0.7872 0.0811 Uiso 1.0 2 calc R . .
H16C H 0.1911 0.8085 0.7259 0.0811 Uiso 1.0 2 calc R . .
H18 H 0.3456 0.0074 0.4623 0.0558 Uiso 1.0 2 calc R . .
H21 H 0.0018 -0.1442 0.5769 0.0494 Uiso 1.0 2 calc R . .
H26 H 0.2374 0.4545 0.8343 0.0647 Uiso 1.0 2 calc R . .
H27 H 0.2301 0.6290 1.0060 0.0687 Uiso 1.0 2 calc R . .
H28 H 0.1429 0.6058 1.1550 0.0755 Uiso 1.0 2 calc R . .
H29 H 0.0605 0.4073 1.1361 0.0671 Uiso 1.0 2 calc R . .
H31A H 0.3223 -0.0965 0.2638 0.0664 Uiso 1.0 2 calc R . .
H31B H 0.3627 -0.2371 0.1935 0.0664 Uiso 1.0 2 calc R . .
H31C H 0.4254 -0.1565 0.3139 0.0664 Uiso 1.0 2 calc R . .
H32A H -0.0927 -0.3042 0.4221 0.0742 Uiso 1.0 2 calc R . .
H32B H -0.0059 -0.3698 0.4827 0.0742 Uiso 1.0 2 calc R . .
H32C H -0.0490 -0.4441 0.3544 0.0742 Uiso 1.0 2 calc R . .



#==============================================================================
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'SIR2004 (Burla, et al., 2005)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_molecular_graphics    'CrystalStructure 4.0'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
S1 C1 1.735(4) yes . .
S1 C8 1.753(4) yes . .
S2 S3 2.0595(15) yes . .
S2 C7 1.751(4) yes . .
S3 C14 1.775(4) yes . .
S4 C17 1.746(3) yes . .
S4 C24 1.745(4) yes . .
S5 S6 2.0633(16) yes . .
S5 C23 1.759(4) yes . .
S6 C30 1.775(5) yes . .
O1 C3 1.363(5) yes . .
O1 C15 1.415(6) yes . .
O2 C4 1.366(4) yes . .
O2 C16 1.419(6) yes . .
O3 C19 1.354(4) yes . .
O3 C31 1.430(6) yes . .
O4 C20 1.369(4) yes . .
O4 C32 1.421(6) yes . .
C1 C2 1.384(5) yes . .
C1 C6 1.395(6) yes . .
C2 C3 1.386(5) yes . .
C3 C4 1.432(6) yes . .
C4 C5 1.366(5) yes . .
C5 C6 1.424(5) yes . .
C6 C7 1.443(5) yes . .
C7 C8 1.352(5) yes . .
C8 C9 1.473(5) yes . .
C9 C10 1.420(5) yes . .
C9 C14 1.394(5) yes . .
C10 C11 1.404(5) yes . .
C11 C12 1.358(7) yes . .
C12 C13 1.364(7) yes . .
C13 C14 1.386(5) yes . .
C17 C18 1.395(5) yes . .
C17 C22 1.401(6) yes . .
C18 C19 1.381(5) yes . .
C19 C20 1.435(6) yes . .
C20 C21 1.368(5) yes . .
C21 C22 1.410(4) yes . .
C22 C23 1.441(5) yes . .
C23 C24 1.363(5) yes . .
C24 C25 1.478(5) yes . .
C25 C26 1.403(6) yes . .
C25 C30 1.394(6) yes . .
C26 C27 1.386(5) yes . .
C27 C28 1.366(7) yes . .
C28 C29 1.382(7) yes . .
C29 C30 1.393(5) yes . .
C2 H2 0.930 no . .
C5 H5 0.930 no . .
C10 H10 0.930 no . .
C11 H11 0.930 no . .
C12 H12 0.930 no . .
C13 H13 0.930 no . .
C15 H15A 0.960 no . .
C15 H15B 0.960 no . .
C15 H15C 0.960 no . .
C16 H16A 0.960 no . .
C16 H16B 0.960 no . .
C16 H16C 0.960 no . .
C18 H18 0.930 no . .
C21 H21 0.930 no . .
C26 H26 0.930 no . .
C27 H27 0.930 no . .
C28 H28 0.930 no . .
C29 H29 0.930 no . .
C31 H31A 0.960 no . .
C31 H31B 0.960 no . .
C31 H31C 0.960 no . .
C32 H32A 0.960 no . .
C32 H32B 0.960 no . .
C32 H32C 0.960 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
C1 S1 C8 91.26(17) yes . . .
S3 S2 C7 97.14(12) yes . . .
S2 S3 C14 99.97(12) yes . . .
C17 S4 C24 91.39(17) yes . . .
S6 S5 C23 97.38(12) yes . . .
S5 S6 C30 99.96(14) yes . . .
C3 O1 C15 117.5(3) yes . . .
C4 O2 C16 117.2(3) yes . . .
C19 O3 C31 116.3(3) yes . . .
C20 O4 C32 116.8(3) yes . . .
S1 C1 C2 126.7(3) yes . . .
S1 C1 C6 111.7(3) yes . . .
C2 C1 C6 121.5(3) yes . . .
C1 C2 C3 118.9(4) yes . . .
O1 C3 C2 125.3(4) yes . . .
O1 C3 C4 114.3(3) yes . . .
C2 C3 C4 120.4(4) yes . . .
O2 C4 C3 113.9(3) yes . . .
O2 C4 C5 125.8(4) yes . . .
C3 C4 C5 120.3(3) yes . . .
C4 C5 C6 119.3(4) yes . . .
C1 C6 C5 119.5(3) yes . . .
C1 C6 C7 111.7(3) yes . . .
C5 C6 C7 128.8(4) yes . . .
S2 C7 C6 124.3(3) yes . . .
S2 C7 C8 122.1(3) yes . . .
C6 C7 C8 113.3(4) yes . . .
S1 C8 C7 112.0(3) yes . . .
S1 C8 C9 120.4(3) yes . . .
C7 C8 C9 127.5(4) yes . . .
C8 C9 C10 120.0(3) yes . . .
C8 C9 C14 121.0(3) yes . . .
C10 C9 C14 119.0(3) yes . . .
C9 C10 C11 118.2(4) yes . . .
C10 C11 C12 121.2(4) yes . . .
C11 C12 C13 120.8(4) yes . . .
C12 C13 C14 120.3(4) yes . . .
S3 C14 C9 121.1(3) yes . . .
S3 C14 C13 118.0(3) yes . . .
C9 C14 C13 120.5(4) yes . . .
S4 C17 C18 126.5(3) yes . . .
S4 C17 C22 111.8(3) yes . . .
C18 C17 C22 121.7(3) yes . . .
C17 C18 C19 118.6(4) yes . . .
O3 C19 C18 125.4(4) yes . . .
O3 C19 C20 114.6(3) yes . . .
C18 C19 C20 120.0(3) yes . . .
O4 C20 C19 113.6(3) yes . . .
O4 C20 C21 125.3(4) yes . . .
C19 C20 C21 121.1(3) yes . . .
C20 C21 C22 119.0(4) yes . . .
C17 C22 C21 119.7(3) yes . . .
C17 C22 C23 111.1(3) yes . . .
C21 C22 C23 129.2(4) yes . . .
S5 C23 C22 125.2(3) yes . . .
S5 C23 C24 120.9(3) yes . . .
C22 C23 C24 113.9(4) yes . . .
S4 C24 C23 111.8(3) yes . . .
S4 C24 C25 121.2(3) yes . . .
C23 C24 C25 127.0(4) yes . . .
C24 C25 C26 120.3(4) yes . . .
C24 C25 C30 121.2(4) yes . . .
C26 C25 C30 118.5(3) yes . . .
C25 C26 C27 120.0(4) yes . . .
C26 C27 C28 120.7(4) yes . . .
C27 C28 C29 120.5(4) yes . . .
C28 C29 C30 119.6(4) yes . . .
S6 C30 C25 120.6(3) yes . . .
S6 C30 C29 118.6(4) yes . . .
C25 C30 C29 120.6(4) yes . . .
C1 C2 H2 120.557 no . . .
C3 C2 H2 120.553 no . . .
C4 C5 H5 120.356 no . . .
C6 C5 H5 120.346 no . . .
C9 C10 H10 120.885 no . . .
C11 C10 H10 120.891 no . . .
C10 C11 H11 119.387 no . . .
C12 C11 H11 119.390 no . . .
C11 C12 H12 119.586 no . . .
C13 C12 H12 119.580 no . . .
C12 C13 H13 119.863 no . . .
C14 C13 H13 119.866 no . . .
O1 C15 H15A 109.471 no . . .
O1 C15 H15B 109.472 no . . .
O1 C15 H15C 109.466 no . . .
H15A C15 H15B 109.473 no . . .
H15A C15 H15C 109.469 no . . .
H15B C15 H15C 109.477 no . . .
O2 C16 H16A 109.473 no . . .
O2 C16 H16B 109.473 no . . .
O2 C16 H16C 109.472 no . . .
H16A C16 H16B 109.472 no . . .
H16A C16 H16C 109.469 no . . .
H16B C16 H16C 109.468 no . . .
C17 C18 H18 120.708 no . . .
C19 C18 H18 120.709 no . . .
C20 C21 H21 120.516 no . . .
C22 C21 H21 120.522 no . . .
C25 C26 H26 119.979 no . . .
C27 C26 H26 119.979 no . . .
C26 C27 H27 119.668 no . . .
C28 C27 H27 119.673 no . . .
C27 C28 H28 119.735 no . . .
C29 C28 H28 119.724 no . . .
C28 C29 H29 120.218 no . . .
C30 C29 H29 120.219 no . . .
O3 C31 H31A 109.468 no . . .
O3 C31 H31B 109.470 no . . .
O3 C31 H31C 109.469 no . . .
H31A C31 H31B 109.474 no . . .
H31A C31 H31C 109.474 no . . .
H31B C31 H31C 109.473 no . . .
O4 C32 H32A 109.466 no . . .
O4 C32 H32B 109.473 no . . .
O4 C32 H32C 109.468 no . . .
H32A C32 H32B 109.472 no . . .
H32A C32 H32C 109.467 no . . .
H32B C32 H32C 109.482 no . . .

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_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
C1 S1 C8 C7 0.8(3) no . . . .
C1 S1 C8 C9 179.6(3) no . . . .
C8 S1 C1 C2 -180.0(4) no . . . .
C8 S1 C1 C6 -0.0(3) no . . . .
S3 S2 C7 C6 -142.9(3) no . . . .
S3 S2 C7 C8 43.3(3) no . . . .
C7 S2 S3 C14 -54.87(14) no . . . .
S2 S3 C14 C9 44.7(3) no . . . .
S2 S3 C14 C13 -143.2(3) no . . . .
C17 S4 C24 C23 1.6(3) no . . . .
C17 S4 C24 C25 -178.4(3) no . . . .
C24 S4 C17 C18 180(155302) no . . . .
C24 S4 C17 C22 -1.9(3) no . . . .
S6 S5 C23 C22 140.1(3) no . . . .
S6 S5 C23 C24 -42.8(3) no . . . .
C23 S5 S6 C30 56.00(14) no . . . .
S5 S6 C30 C25 -42.9(3) no . . . .
S5 S6 C30 C29 141.6(3) no . . . .
C15 O1 C3 C2 6.2(6) no . . . .
C15 O1 C3 C4 -173.6(4) no . . . .
C16 O2 C4 C3 -179.6(3) no . . . .
C16 O2 C4 C5 -0.7(6) no . . . .
C31 O3 C19 C18 -13.4(5) no . . . .
C31 O3 C19 C20 166.7(3) no . . . .
C32 O4 C20 C19 177.0(3) no . . . .
C32 O4 C20 C21 -3.3(6) no . . . .
S1 C1 C2 C3 -177.5(3) no . . . .
S1 C1 C6 C5 177.1(3) no . . . .
S1 C1 C6 C7 -0.8(4) no . . . .
C2 C1 C6 C5 -2.9(6) no . . . .
C2 C1 C6 C7 179.2(4) no . . . .
C6 C1 C2 C3 2.6(6) no . . . .
C1 C2 C3 O1 179.6(4) no . . . .
C1 C2 C3 C4 -0.6(6) no . . . .
O1 C3 C4 O2 -2.2(5) no . . . .
O1 C3 C4 C5 178.8(3) no . . . .
C2 C3 C4 O2 177.9(4) no . . . .
C2 C3 C4 C5 -1.1(6) no . . . .
O2 C4 C5 C6 -178.2(3) no . . . .
C3 C4 C5 C6 0.7(6) no . . . .
C4 C5 C6 C1 1.2(6) no . . . .
C4 C5 C6 C7 178.7(4) no . . . .
C1 C6 C7 S2 -172.9(3) no . . . .
C1 C6 C7 C8 1.4(5) no . . . .
C5 C6 C7 S2 9.4(6) no . . . .
C5 C6 C7 C8 -176.2(4) no . . . .
S2 C7 C8 S1 173.1(2) no . . . .
S2 C7 C8 C9 -5.6(6) no . . . .
C6 C7 C8 S1 -1.4(5) no . . . .
C6 C7 C8 C9 179.9(4) no . . . .
S1 C8 C9 C10 -18.8(5) no . . . .
S1 C8 C9 C14 160.9(3) no . . . .
C7 C8 C9 C10 159.8(4) no . . . .
C7 C8 C9 C14 -20.6(7) no . . . .
C8 C9 C10 C11 179.6(4) no . . . .
C8 C9 C14 S3 -7.3(6) no . . . .
C8 C9 C14 C13 -179.2(4) no . . . .
C10 C9 C14 S3 172.3(4) no . . . .
C10 C9 C14 C13 0.4(6) no . . . .
C14 C9 C10 C11 -0.1(6) no . . . .
C9 C10 C11 C12 -0.2(7) no . . . .
C10 C11 C12 C13 0.1(8) no . . . .
C11 C12 C13 C14 0.3(8) no . . . .
C12 C13 C14 S3 -172.7(4) no . . . .
C12 C13 C14 C9 -0.6(7) no . . . .
S4 C17 C18 C19 177.2(3) no . . . .
S4 C17 C22 C21 -178.5(3) no . . . .
S4 C17 C22 C23 1.7(4) no . . . .
C18 C17 C22 C21 -0.3(6) no . . . .
C18 C17 C22 C23 179.9(4) no . . . .
C22 C17 C18 C19 -0.7(6) no . . . .
C17 C18 C19 O3 -178.7(4) no . . . .
C17 C18 C19 C20 1.2(6) no . . . .
O3 C19 C20 O4 -1.1(5) no . . . .
O3 C19 C20 C21 179.2(3) no . . . .
C18 C19 C20 O4 179.0(4) no . . . .
C18 C19 C20 C21 -0.7(6) no . . . .
O4 C20 C21 C22 180.0(3) no . . . .
C19 C20 C21 C22 -0.3(6) no . . . .
C20 C21 C22 C17 0.8(6) no . . . .
C20 C21 C22 C23 -179.4(4) no . . . .
C17 C22 C23 S5 176.8(3) no . . . .
C17 C22 C23 C24 -0.4(5) no . . . .
C21 C22 C23 S5 -3.0(6) no . . . .
C21 C22 C23 C24 179.8(4) no . . . .
S5 C23 C24 S4 -178.4(3) no . . . .
S5 C23 C24 C25 1.7(6) no . . . .
C22 C23 C24 S4 -1.0(5) no . . . .
C22 C23 C24 C25 179.1(4) no . . . .
S4 C24 C25 C26 27.4(5) no . . . .
S4 C24 C25 C30 -152.6(3) no . . . .
C23 C24 C25 C26 -152.7(4) no . . . .
C23 C24 C25 C30 27.3(6) no . . . .
C24 C25 C26 C27 -177.2(3) no . . . .
C24 C25 C30 S6 2.1(5) no . . . .
C24 C25 C30 C29 177.5(3) no . . . .
C26 C25 C30 S6 -177.8(3) no . . . .
C26 C25 C30 C29 -2.4(6) no . . . .
C30 C25 C26 C27 2.7(6) no . . . .
C25 C26 C27 C28 -1.4(6) no . . . .
C26 C27 C28 C29 -0.3(6) no . . . .
C27 C28 C29 C30 0.6(6) no . . . .
C28 C29 C30 S6 176.3(3) no . . . .
C28 C29 C30 C25 0.8(6) no . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
S1 C10 3.117(4) no . .
S2 C5 3.345(4) no . .
S2 C9 3.198(4) no . .
S3 C8 3.084(4) no . .
S4 C26 3.166(4) no . .
S5 C21 3.364(4) no . .
S5 C25 3.174(4) no . .
S6 C24 3.076(5) no . .
O1 O2 2.547(4) no . .
O3 O4 2.548(4) no . .
C1 C4 2.780(5) no . .
C2 C5 2.822(6) no . .
C2 C15 2.822(6) no . .
C3 C6 2.785(5) no . .
C5 C16 2.818(5) no . .
C7 C14 3.043(4) no . .
C9 C12 2.781(5) no . .
C10 C13 2.785(6) no . .
C11 C14 2.759(6) no . .
C17 C20 2.766(5) no . .
C18 C21 2.832(6) no . .
C18 C31 2.804(5) no . .
C19 C22 2.791(5) no . .
C21 C32 2.805(5) no . .
C23 C30 3.071(5) no . .
C25 C28 2.785(5) no . .
C26 C29 2.775(7) no . .
C27 C30 2.764(6) no . .
S1 O3 3.288(3) no . 2_656
S1 C19 3.532(4) no . 2_656
S1 C31 3.558(5) no . 2_656
S2 O4 3.460(3) no . 1_565
S3 S5 3.5945(19) no . 2_556
S4 C1 3.554(5) no . .
S5 S3 3.5945(19) no . 2_556
O1 C12 3.378(5) no . 1_566
O2 C10 3.406(6) no . 2_666
O2 C11 3.452(6) no . 2_666
O2 C12 3.566(5) no . 1_566
O3 S1 3.288(3) no . 2_656
O3 C28 3.320(5) no . 1_544
O4 S2 3.460(3) no . 1_545
C1 S4 3.554(5) no . .
C1 C7 3.550(6) no . 2_666
C4 C10 3.306(6) no . 2_666
C7 C1 3.550(6) no . 2_666
C10 O2 3.406(6) no . 2_666
C10 C4 3.306(6) no . 2_666
C11 O2 3.452(6) no . 2_666
C11 C31 3.404(7) no . .
C12 O1 3.378(5) no . 1_544
C12 O2 3.566(5) no . 1_544
C12 C12 3.414(7) no . 2_655
C12 C31 3.446(7) no . .
C15 C25 3.417(6) no . 2_667
C15 C26 3.425(7) no . 2_667
C19 S1 3.532(4) no . 2_656
C25 C15 3.417(6) no . 2_667
C26 C15 3.425(7) no . 2_667
C27 C29 3.429(6) no . 2_567
C28 O3 3.320(5) no . 1_566
C28 C29 3.492(6) no . 2_567
C28 C30 3.488(6) no . 2_567
C29 C27 3.429(6) no . 2_567
C29 C28 3.492(6) no . 2_567
C30 C28 3.488(6) no . 2_567
C31 S1 3.558(5) no . 2_656
C31 C11 3.404(7) no . .
C31 C12 3.446(7) no . .
S1 H2 2.9546 no . .
S1 H10 2.7353 no . .
S2 H5 3.0490 no . .
S3 H13 2.7911 no . .
S4 H18 2.9716 no . .
S4 H26 2.8128 no . .
S5 H21 3.0697 no . .
S6 H29 2.8141 no . .
O1 H2 2.6643 no . .
O2 H5 2.6532 no . .
O3 H18 2.6567 no . .
O4 H21 2.6501 no . .
C1 H5 3.2754 no . .
C2 H15A 2.8166 no . .
C2 H15B 2.6929 no . .
C3 H5 3.2713 no . .
C3 H15A 2.6171 no . .
C3 H15B 2.5889 no . .
C3 H15C 3.1710 no . .
C4 H2 3.2897 no . .
C4 H16A 3.1641 no . .
C4 H16B 2.7014 no . .
C4 H16C 2.5174 no . .
C5 H16B 2.9296 no . .
C5 H16C 2.5884 no . .
C6 H2 3.2636 no . .
C7 H5 2.8158 no . .
C8 H10 2.6780 no . .
C9 H11 3.2654 no . .
C9 H13 3.2504 no . .
C10 H12 3.2425 no . .
C11 H13 3.2029 no . .
C12 H10 3.2440 no . .
C13 H11 3.2009 no . .
C14 H10 3.2695 no . .
C14 H12 3.2228 no . .
C15 H2 2.5470 no . .
C16 H5 2.5358 no . .
C17 H21 3.2723 no . .
C18 H31A 2.7048 no . .
C18 H31C 2.7656 no . .
C19 H21 3.2834 no . .
C19 H31A 2.5371 no . .
C19 H31B 3.1596 no . .
C19 H31C 2.6478 no . .
C20 H18 3.2848 no . .
C20 H32A 2.6054 no . .
C20 H32B 2.5971 no . .
C20 H32C 3.1757 no . .
C21 H32A 2.7248 no . .
C21 H32B 2.7460 no . .
C22 H18 3.2797 no . .
C23 H21 2.8107 no . .
C24 H26 2.6554 no . .
C25 H27 3.2537 no . .
C25 H29 3.2596 no . .
C26 H28 3.2276 no . .
C27 H29 3.2237 no . .
C28 H26 3.2260 no . .
C29 H27 3.2228 no . .
C30 H26 3.2468 no . .
C30 H28 3.2375 no . .
C31 H18 2.5315 no . .
C32 H21 2.5183 no . .
H2 H15A 2.4410 no . .
H2 H15B 2.2359 no . .
H2 H15C 3.4948 no . .
H5 H16A 3.4675 no . .
H5 H16B 2.5451 no . .
H5 H16C 2.1223 no . .
H10 H11 2.3380 no . .
H11 H12 2.2734 no . .
H12 H13 2.2866 no . .
H18 H31A 2.3451 no . .
H18 H31B 3.4839 no . .
H18 H31C 2.3000 no . .
H21 H32A 2.2787 no . .
H21 H32B 2.3370 no . .
H21 H32C 3.4699 no . .
H26 H27 2.3109 no . .
H27 H28 2.2872 no . .
H28 H29 2.3114 no . .
S1 H18 3.5096 no . .
S1 H31C 2.9736 no . 2_656
S2 H2 3.4849 no . 2_666
S2 H29 3.4155 no . 1_554
S2 H32B 3.4915 no . 1_565
S2 H32B 3.3624 no . 2_556
S2 H32C 3.4837 no . 1_565
S3 H16B 3.1890 no . 2_566
S3 H21 3.0870 no . 2_556
S3 H29 3.3723 no . 1_554
S3 H32B 3.4086 no . 2_556
S4 H15C 3.3611 no . 2_667
S4 H31C 3.2727 no . 2_656
S4 H32A 2.9769 no . 2_556
S5 H13 3.3703 no . 2_556
S5 H16A 3.3020 no . 1_545
S5 H28 3.5364 no . 2_567
S5 H31A 3.2853 no . 2_556
S6 H13 3.1196 no . 1_556
S6 H16A 3.0941 no . 1_545
S6 H16A 3.5397 no . 2_567
S6 H16B 3.4957 no . 2_567
O1 H11 3.4984 no . 1_566
O1 H12 2.5950 no . 1_566
O1 H26 3.4146 no . .
O1 H27 3.0190 no . .
O1 H31B 3.4852 no . 1_566
O2 H10 3.2863 no . 2_666
O2 H11 3.3533 no . 2_666
O2 H12 2.7384 no . 1_566
O2 H13 3.5579 no . 1_566
O2 H26 3.4084 no . .
O2 H27 3.0813 no . .
O3 H2 3.3200 no . 2_656
O3 H28 2.5084 no . 1_544
O4 H28 2.8114 no . 1_544
O4 H29 3.4903 no . 1_544
C1 H26 3.5908 no . .
C2 H26 3.2735 no . .
C3 H12 3.5676 no . 1_566
C3 H26 2.9034 no . .
C3 H27 3.4214 no . .
C4 H10 3.1894 no . 2_666
C4 H26 2.9252 no . .
C4 H27 3.4756 no . .
C5 H10 3.2846 no . 2_666
C5 H26 3.3200 no . .
C5 H32C 3.1412 no . 2_556
C6 H32A 3.5013 no . 2_556
C7 H32A 3.4294 no . 2_556
C8 H18 3.4625 no . .
C9 H18 3.3660 no . .
C9 H31A 3.1439 no . .
C10 H16C 3.3952 no . 2_666
C10 H31A 3.1111 no . .
C10 H31C 3.3944 no . .
C11 H12 3.0317 no . 2_655
C11 H15C 3.2380 no . 1_544
C11 H31A 2.9587 no . .
C11 H31B 3.3920 no . .
C11 H31C 3.3135 no . .
C12 H11 3.3625 no . 2_655
C12 H12 3.0215 no . 2_655
C12 H15C 3.5108 no . 1_544
C12 H31A 2.8519 no . .
C12 H31B 3.2836 no . .
C13 H15A 3.4148 no . 2_666
C13 H31A 2.8848 no . .
C14 H15A 3.4638 no . 2_666
C14 H31A 3.0329 no . .
C15 H11 3.3004 no . 1_566
C15 H12 3.3665 no . 1_566
C15 H15B 3.4035 no . 2_667
C15 H31B 3.5936 no . 1_566
C16 H10 3.4144 no . 2_666
C16 H11 3.5568 no . 2_666
C16 H21 3.5719 no . 1_565
C17 H10 3.3854 no . 2_656
C17 H32A 3.2825 no . 2_556
C18 H10 3.3975 no . 2_656
C19 H28 3.5154 no . 1_544
C20 H16C 3.5352 no . 1_545
C21 H16C 2.9222 no . 1_545
C22 H16C 3.0663 no . 1_545
C23 H16A 3.3529 no . 1_545
C23 H16C 3.4350 no . 1_545
C23 H32A 3.5479 no . 2_556
C24 H15C 3.3621 no . 2_667
C24 H32A 3.1817 no . 2_556
C25 H15A 3.1550 no . 2_667
C25 H15B 3.4559 no . 2_667
C25 H15C 3.0874 no . 2_667
C25 H28 3.5001 no . 2_567
C26 H15A 3.3960 no . 2_667
C26 H15B 3.0747 no . 2_667
C26 H15C 3.2440 no . 2_667
C26 H29 3.4776 no . 2_567
C26 H32C 3.5411 no . 2_556
C27 H15A 3.4686 no . 2_667
C27 H15B 3.0570 no . 2_667
C27 H29 3.4055 no . 2_567
C27 H31B 3.1778 no . 1_566
C28 H15A 3.3395 no . 2_667
C28 H15B 3.4356 no . 2_667
C28 H31B 3.3118 no . 1_566
C29 H15A 3.1256 no . 2_667
C30 H15A 3.0297 no . 2_667
C30 H15C 3.5821 no . 2_667
C30 H28 3.4363 no . 2_567
C31 H2 3.3992 no . 2_656
C31 H27 3.4040 no . 1_544
C31 H28 3.1886 no . 1_544
C32 H5 3.4918 no . 2_556
H2 S2 3.4849 no . 2_666
H2 O3 3.3200 no . 2_656
H2 C31 3.3992 no . 2_656
H2 H28 3.5762 no . 2_667
H2 H31B 3.0097 no . 2_656
H2 H31C 3.3543 no . 2_656
H5 C32 3.4918 no . 2_556
H5 H10 3.3053 no . 2_666
H5 H32B 3.1101 no . 1_565
H5 H32B 3.4770 no . 2_556
H5 H32C 2.8737 no . 2_556
H10 O2 3.2863 no . 2_666
H10 C4 3.1894 no . 2_666
H10 C5 3.2846 no . 2_666
H10 C16 3.4144 no . 2_666
H10 C17 3.3854 no . 2_656
H10 C18 3.3975 no . 2_656
H10 H5 3.3053 no . 2_666
H10 H16C 2.7870 no . 2_666
H11 O1 3.4984 no . 1_544
H11 O2 3.3533 no . 2_666
H11 C12 3.3625 no . 2_655
H11 C15 3.3004 no . 1_544
H11 C16 3.5568 no . 2_666
H11 H12 2.9023 no . 2_655
H11 H15A 3.4679 no . 1_544
H11 H15C 2.6018 no . 1_544
H11 H16A 3.3152 no . 2_666
H11 H16C 3.4134 no . 2_666
H11 H31A 3.4705 no . .
H11 H31B 3.5319 no . .
H11 H31C 3.4756 no . .
H12 O1 2.5950 no . 1_544
H12 O2 2.7384 no . 1_544
H12 C3 3.5676 no . 1_544
H12 C11 3.0317 no . 2_655
H12 C12 3.0215 no . 2_655
H12 C15 3.3665 no . 1_544
H12 H11 2.9023 no . 2_655
H12 H12 2.8865 no . 2_655
H12 H15C 3.1403 no . 1_544
H12 H16A 3.3954 no . 1_544
H12 H31A 3.3168 no . .
H12 H31B 3.3561 no . .
H13 S5 3.3703 no . 2_556
H13 S6 3.1196 no . 1_554
H13 O2 3.5579 no . 1_544
H13 H15A 3.4954 no . 2_666
H13 H16A 2.8869 no . 1_544
H13 H31A 3.3608 no . .
H15A C13 3.4148 no . 2_666
H15A C14 3.4638 no . 2_666
H15A C25 3.1550 no . 2_667
H15A C26 3.3960 no . 2_667
H15A C27 3.4686 no . 2_667
H15A C28 3.3395 no . 2_667
H15A C29 3.1256 no . 2_667
H15A C30 3.0297 no . 2_667
H15A H11 3.4679 no . 1_566
H15A H13 3.4954 no . 2_666
H15A H29 3.5588 no . 2_667
H15B C15 3.4035 no . 2_667
H15B C25 3.4559 no . 2_667
H15B C26 3.0747 no . 2_667
H15B C27 3.0570 no . 2_667
H15B C28 3.4356 no . 2_667
H15B H15B 2.6337 no . 2_667
H15B H15C 3.5646 no . 2_667
H15B H26 3.3670 no . 2_667
H15B H27 3.3211 no . 2_667
H15C S4 3.3611 no . 2_667
H15C C11 3.2380 no . 1_566
H15C C12 3.5108 no . 1_566
H15C C24 3.3621 no . 2_667
H15C C25 3.0874 no . 2_667
H15C C26 3.2440 no . 2_667
H15C C30 3.5821 no . 2_667
H15C H11 2.6018 no . 1_566
H15C H12 3.1403 no . 1_566
H15C H15B 3.5646 no . 2_667
H15C H26 3.4669 no . 2_667
H15C H31B 3.0262 no . 1_566
H16A S5 3.3020 no . 1_565
H16A S6 3.0941 no . 1_565
H16A S6 3.5397 no . 2_567
H16A C23 3.3529 no . 1_565
H16A H11 3.3152 no . 2_666
H16A H12 3.3954 no . 1_566
H16A H13 2.8869 no . 1_566
H16B S3 3.1890 no . 2_566
H16B S6 3.4957 no . 2_567
H16B H21 3.5277 no . 1_565
H16B H29 2.9698 no . 2_567
H16B H32C 3.1901 no . 2_556
H16C C10 3.3952 no . 2_666
H16C C20 3.5352 no . 1_565
H16C C21 2.9222 no . 1_565
H16C C22 3.0663 no . 1_565
H16C C23 3.4350 no . 1_565
H16C H10 2.7870 no . 2_666
H16C H11 3.4134 no . 2_666
H16C H21 2.9560 no . 1_565
H16C H32B 3.5730 no . 1_565
H18 S1 3.5096 no . .
H18 C8 3.4625 no . .
H18 C9 3.3660 no . .
H18 H18 3.5408 no . 2_656
H18 H31C 3.5819 no . 2_656
H21 S3 3.0870 no . 2_556
H21 C16 3.5719 no . 1_545
H21 H16B 3.5277 no . 1_545
H21 H16C 2.9560 no . 1_545
H26 O1 3.4146 no . .
H26 O2 3.4084 no . .
H26 C1 3.5908 no . .
H26 C2 3.2735 no . .
H26 C3 2.9034 no . .
H26 C4 2.9252 no . .
H26 C5 3.3200 no . .
H26 H15B 3.3670 no . 2_667
H26 H15C 3.4669 no . 2_667
H26 H32A 3.3526 no . 2_556
H26 H32C 3.0756 no . 2_556
H27 O1 3.0190 no . .
H27 O2 3.0813 no . .
H27 C3 3.4214 no . .
H27 C4 3.4756 no . .
H27 C31 3.4040 no . 1_566
H27 H15B 3.3211 no . 2_667
H27 H29 3.5584 no . 2_567
H27 H31B 2.6325 no . 1_566
H28 S5 3.5364 no . 2_567
H28 O3 2.5084 no . 1_566
H28 O4 2.8114 no . 1_566
H28 C19 3.5154 no . 1_566
H28 C25 3.5001 no . 2_567
H28 C30 3.4363 no . 2_567
H28 C31 3.1886 no . 1_566
H28 H2 3.5762 no . 2_667
H28 H31A 3.5960 no . 1_566
H28 H31B 2.8946 no . 1_566
H29 S2 3.4155 no . 1_556
H29 S3 3.3723 no . 1_556
H29 O4 3.4903 no . 1_566
H29 C26 3.4776 no . 2_567
H29 C27 3.4055 no . 2_567
H29 H15A 3.5588 no . 2_667
H29 H16B 2.9698 no . 2_567
H29 H27 3.5584 no . 2_567
H29 H32C 2.9799 no . 1_566
H31A S5 3.2853 no . 2_556
H31A C9 3.1439 no . .
H31A C10 3.1111 no . .
H31A C11 2.9587 no . .
H31A C12 2.8519 no . .
H31A C13 2.8848 no . .
H31A C14 3.0329 no . .
H31A H11 3.4705 no . .
H31A H12 3.3168 no . .
H31A H13 3.3608 no . .
H31A H28 3.5960 no . 1_544
H31B O1 3.4852 no . 1_544
H31B C11 3.3920 no . .
H31B C12 3.2836 no . .
H31B C15 3.5936 no . 1_544
H31B C27 3.1778 no . 1_544
H31B C28 3.3118 no . 1_544
H31B H2 3.0097 no . 2_656
H31B H11 3.5319 no . .
H31B H12 3.3561 no . .
H31B H15C 3.0262 no . 1_544
H31B H27 2.6325 no . 1_544
H31B H28 2.8946 no . 1_544
H31C S1 2.9736 no . 2_656
H31C S4 3.2727 no . 2_656
H31C C10 3.3944 no . .
H31C C11 3.3135 no . .
H31C H2 3.3543 no . 2_656
H31C H11 3.4756 no . .
H31C H18 3.5819 no . 2_656
H32A S4 2.9769 no . 2_556
H32A C6 3.5013 no . 2_556
H32A C7 3.4294 no . 2_556
H32A C17 3.2825 no . 2_556
H32A C23 3.5479 no . 2_556
H32A C24 3.1817 no . 2_556
H32A H26 3.3526 no . 2_556
H32B S2 3.4915 no . 1_545
H32B S2 3.3624 no . 2_556
H32B S3 3.4086 no . 2_556
H32B H5 3.1101 no . 1_545
H32B H5 3.4770 no . 2_556
H32B H16C 3.5730 no . 1_545
H32B H32B 3.1219 no . 2_546
H32B H32C 3.5157 no . 2_546
H32C S2 3.4837 no . 1_545
H32C C5 3.1412 no . 2_556
H32C C26 3.5411 no . 2_556
H32C H5 2.8737 no . 2_556
H32C H16B 3.1901 no . 2_556
H32C H26 3.0756 no . 2_556
H32C H29 2.9799 no . 1_544
H32C H32B 3.5157 no . 2_546

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.

#==============================================================================
#     End of CIF
#==============================================================================
