# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2018

####################################################################### 
# 
# 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_7
_database_code_depnum_ccdc_archive 'CCDC 1539947'
_audit_update_record             
;
2017-03-24 deposited with the CCDC.
2018-11-29 downloaded from the CCDC.
;

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

_chemical_formula_sum            'C18 H16 O4 S3'
_chemical_formula_moiety         'C18 H16 O4 S3'
_chemical_formula_weight         392.50
_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                   8.573(3)
_cell_length_b                   11.488(4)
_cell_length_c                   18.172(7)
_cell_angle_alpha                95.972(5)
_cell_angle_beta                 95.420(6)
_cell_angle_gamma                90.091(6)
_cell_volume                     1771.9(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3566
_cell_measurement_theta_min      3.03
_cell_measurement_theta_max      27.46
_cell_measurement_temperature    293
#------------------------------------------------------------------------------
_exptl_crystal_description       rod
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.085
_exptl_crystal_density_diffrn    1.471
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             816.00
_exptl_absorpt_coefficient_mu    0.438
_exptl_absorpt_correction_type   none

#==============================================================================
# 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            11249
_diffrn_reflns_av_R_equivalents  0.0564
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measured_fraction_theta_full 0.972
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_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             6068
_reflns_number_gt                3553
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0660
_refine_ls_wR_factor_ref         0.1977
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         6067
_refine_ls_number_parameters     461
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0833P)²+0.6059P] 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         -0.410
_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 0.52689(15) 0.16025(12) 0.12642(7) 0.0441(4) Uani 1.0 2 d . . .
S2 S 0.99866(15) 0.11327(13) 0.07115(7) 0.0450(4) Uani 1.0 2 d . . .
S3 S 1.07255(16) 0.22097(13) 0.16597(8) 0.0512(4) Uani 1.0 2 d . . .
S4 S 0.93489(17) 0.44055(13) 0.39900(8) 0.0532(4) Uani 1.0 2 d . . .
S5 S 0.47683(19) 0.33834(13) 0.29958(8) 0.0580(5) Uani 1.0 2 d . . .
S6 S 0.38533(17) 0.40779(13) 0.39590(9) 0.0556(5) Uani 1.0 2 d . . .
O1 O 0.3209(4) 0.1713(4) -0.1529(2) 0.0561(11) Uani 1.0 2 d . . .
O2 O 0.5947(4) 0.1321(4) -0.19230(19) 0.0521(10) Uani 1.0 2 d . . .
O3 O 1.0174(4) 0.0878(4) 0.42603(19) 0.0542(11) Uani 1.0 2 d . . .
O4 O 0.7259(5) 0.0332(4) 0.3947(2) 0.0538(10) Uani 1.0 2 d . . .
O5 O 1.1053(6) 0.5724(4) 0.1523(3) 0.0755(14) Uani 1.0 2 d . . .
O6 O 0.8297(8) 0.5214(5) 0.0857(3) 0.0892(17) Uani 1.0 2 d . . .
O7 O 0.5223(5) 0.2532(4) 0.6518(2) 0.0550(10) Uani 1.0 2 d . . .
O8 O 0.8091(4) 0.2226(4) 0.6311(2) 0.0553(11) Uani 1.0 2 d . . .
C1 C 0.5334(6) 0.1570(4) 0.0306(3) 0.0388(12) Uani 1.0 2 d . . .
C2 C 0.4051(6) 0.1679(5) -0.0220(3) 0.0432(13) Uani 1.0 2 d . . .
C3 C 0.4312(6) 0.1613(5) -0.0961(3) 0.0416(12) Uani 1.0 2 d . . .
C4 C 0.5852(6) 0.1427(5) -0.1172(3) 0.0412(12) Uani 1.0 2 d . . .
C5 C 0.7103(6) 0.1349(5) -0.0653(3) 0.0440(13) Uani 1.0 2 d . . .
C6 C 0.6845(6) 0.1425(4) 0.0104(3) 0.0378(12) Uani 1.0 2 d . . .
C7 C 0.7965(6) 0.1348(5) 0.0740(3) 0.0394(12) Uani 1.0 2 d . . .
C8 C 0.7295(6) 0.1407(5) 0.1401(3) 0.0370(12) Uani 1.0 2 d . . .
C9 C 0.8082(6) 0.1279(5) 0.2132(3) 0.0407(12) Uani 1.0 2 d . . .
C10 C 0.7260(6) 0.0851(5) 0.2681(3) 0.0414(13) Uani 1.0 2 d . . .
C11 C 0.7978(6) 0.0741(5) 0.3389(3) 0.0422(13) Uani 1.0 2 d . . .
C12 C 0.9562(6) 0.1032(5) 0.3545(3) 0.0436(13) Uani 1.0 2 d . . .
C13 C 1.0399(6) 0.1430(5) 0.3016(3) 0.0437(13) Uani 1.0 2 d . . .
C14 C 0.9669(6) 0.1559(5) 0.2304(3) 0.0417(13) Uani 1.0 2 d . . .
C15 C 0.1625(6) 0.1827(6) -0.1363(4) 0.0609(17) Uani 1.0 2 d . . .
C16 C 0.7406(7) 0.0985(7) -0.2173(3) 0.0684(19) Uani 1.0 2 d . . .
C17 C 1.1822(7) 0.0924(7) 0.4408(4) 0.074(2) Uani 1.0 2 d . . .
C18 C 0.5593(7) 0.0321(6) 0.3890(4) 0.0622(17) Uani 1.0 2 d . . .
C19 C 0.9189(7) 0.4651(5) 0.3057(3) 0.0485(14) Uani 1.0 2 d . . .
C20 C 1.0366(8) 0.5109(5) 0.2689(3) 0.0546(15) Uani 1.0 2 d . . .
C21 C 1.0017(8) 0.5287(5) 0.1957(4) 0.0586(16) Uani 1.0 2 d . . .
C22 C 0.8527(9) 0.5001(5) 0.1589(4) 0.0599(17) Uani 1.0 2 d . . .
C23 C 0.7375(8) 0.4547(5) 0.1959(4) 0.0578(16) Uani 1.0 2 d . . .
C24 C 0.7689(7) 0.4361(5) 0.2708(3) 0.0521(15) Uani 1.0 2 d . . .
C25 C 0.6707(7) 0.3912(5) 0.3219(3) 0.0481(14) Uani 1.0 2 d . . .
C26 C 0.7453(6) 0.3876(5) 0.3918(3) 0.0431(13) Uani 1.0 2 d . . .
C27 C 0.6772(6) 0.3456(5) 0.4558(3) 0.0436(13) Uani 1.0 2 d . . .
C28 C 0.7778(6) 0.3005(5) 0.5118(3) 0.0441(13) Uani 1.0 2 d . . .
C29 C 0.7218(6) 0.2680(5) 0.5747(3) 0.0450(13) Uani 1.0 2 d . . .
C30 C 0.5617(6) 0.2803(5) 0.5850(3) 0.0447(13) Uani 1.0 2 d . . .
C31 C 0.4589(6) 0.3186(5) 0.5283(3) 0.0455(13) Uani 1.0 2 d . . .
C32 C 0.5176(6) 0.3493(5) 0.4639(3) 0.0442(13) Uani 1.0 2 d . . .
C33 C 1.2647(9) 0.5823(7) 0.1815(5) 0.092(3) Uani 1.0 2 d . . .
C34A C 0.6987(17) 0.4853(10) 0.0432(6) 0.115(6) Uani 0.765(16) 2 d pdu a 1
C34B C 0.873(5) 0.453(4) 0.031(2) 0.115(17) Uani 0.235(16) 2 d pdu a 2
C35 C 0.3655(7) 0.2697(6) 0.6681(4) 0.0664(18) Uani 1.0 2 d . . .
C36 C 0.9714(7) 0.2082(6) 0.6237(4) 0.0593(16) Uani 1.0 2 d . . .
H2 H 0.3048 0.1794 -0.0073 0.0519 Uiso 1.0 2 calc R . .
H5 H 0.8109 0.1247 -0.0798 0.0529 Uiso 1.0 2 calc R . .
H10 H 0.6212 0.0635 0.2569 0.0497 Uiso 1.0 2 calc R . .
H13 H 1.1457 0.1616 0.3128 0.0524 Uiso 1.0 2 calc R . .
H15A H 0.1518 0.2532 -0.1039 0.0731 Uiso 1.0 2 calc R . .
H15B H 0.1329 0.1166 -0.1123 0.0731 Uiso 1.0 2 calc R . .
H15C H 0.0958 0.1862 -0.1815 0.0731 Uiso 1.0 2 calc R . .
H16A H 0.7693 0.0239 -0.2011 0.0821 Uiso 1.0 2 calc R . .
H16B H 0.8190 0.1559 -0.1974 0.0821 Uiso 1.0 2 calc R . .
H16C H 0.7328 0.0928 -0.2707 0.0821 Uiso 1.0 2 calc R . .
H17A H 1.2205 0.1675 0.4314 0.0884 Uiso 1.0 2 calc R . .
H17B H 1.2278 0.0322 0.4092 0.0884 Uiso 1.0 2 calc R . .
H17C H 1.2104 0.0807 0.4919 0.0884 Uiso 1.0 2 calc R . .
H18A H 0.5197 -0.0161 0.3448 0.0747 Uiso 1.0 2 calc R . .
H18B H 0.5218 0.1104 0.3866 0.0747 Uiso 1.0 2 calc R . .
H18C H 0.5239 0.0012 0.4317 0.0747 Uiso 1.0 2 calc R . .
H20 H 1.1355 0.5288 0.2931 0.0656 Uiso 1.0 2 calc R . .
H23 H 0.6391 0.4365 0.1713 0.0693 Uiso 1.0 2 calc R . .
H28 H 0.8840 0.2929 0.5059 0.0529 Uiso 1.0 2 calc R . .
H31 H 0.3522 0.3236 0.5336 0.0546 Uiso 1.0 2 calc R . .
H33A H 1.3029 0.5065 0.1916 0.1103 Uiso 1.0 2 calc R . .
H33B H 1.2735 0.6341 0.2267 0.1103 Uiso 1.0 2 calc R . .
H33C H 1.3255 0.6130 0.1460 0.1103 Uiso 1.0 2 calc R . .
H34A H 0.6093 0.5195 0.0649 0.1378 Uiso 0.765(16) 2 calc R a 1
H34B H 0.6905 0.4016 0.0400 0.1378 Uiso 0.765(16) 2 calc R a 1
H34C H 0.7024 0.5092 -0.0057 0.1378 Uiso 0.765(16) 2 calc R a 1
H34D H 0.8080 0.3834 0.0244 0.1375 Uiso 0.235(16) 2 calc R a 2
H34E H 0.9801 0.4316 0.0421 0.1375 Uiso 0.235(16) 2 calc R a 2
H34F H 0.8622 0.4916 -0.0130 0.1375 Uiso 0.235(16) 2 calc R a 2
H35A H 0.2973 0.2213 0.6325 0.0797 Uiso 1.0 2 calc R . .
H35B H 0.3382 0.3503 0.6657 0.0797 Uiso 1.0 2 calc R . .
H35C H 0.3543 0.2486 0.7171 0.0797 Uiso 1.0 2 calc R . .
H36A H 1.0175 0.2823 0.6173 0.0712 Uiso 1.0 2 calc R . .
H36B H 0.9850 0.1535 0.5812 0.0712 Uiso 1.0 2 calc R . .
H36C H 1.0213 0.1792 0.6675 0.0712 Uiso 1.0 2 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 C1 1.744(6) yes . .
S1 C8 1.750(5) yes . .
S2 S3 2.061(2) yes . .
S2 C7 1.756(5) yes . .
S3 C14 1.770(6) yes . .
S4 C19 1.741(6) yes . .
S4 C26 1.723(6) yes . .
S5 S6 2.070(3) yes . .
S5 C25 1.765(6) yes . .
S6 C32 1.782(6) yes . .
O1 C3 1.347(6) yes . .
O1 C15 1.422(7) yes . .
O2 C4 1.368(7) yes . .
O2 C16 1.412(7) yes . .
O3 C12 1.383(7) yes . .
O3 C17 1.413(7) yes . .
O4 C11 1.359(7) yes . .
O4 C18 1.422(7) yes . .
O5 C21 1.370(9) yes . .
O5 C33 1.418(9) yes . .
O6 C22 1.373(8) yes . .
O6 C34A 1.341(14) yes . .
O6 C34B 1.28(4) yes . .
O7 C30 1.356(7) yes . .
O7 C35 1.413(7) yes . .
O8 C29 1.360(7) yes . .
O8 C36 1.418(7) yes . .
C1 C2 1.402(7) yes . .
C1 C6 1.386(7) yes . .
C2 C3 1.380(8) yes . .
C3 C4 1.419(8) yes . .
C4 C5 1.370(7) yes . .
C5 C6 1.407(8) yes . .
C6 C7 1.441(7) yes . .
C7 C8 1.375(8) yes . .
C8 C9 1.454(7) yes . .
C9 C10 1.402(8) yes . .
C9 C14 1.396(7) yes . .
C10 C11 1.391(7) yes . .
C11 C12 1.394(8) yes . .
C12 C13 1.367(8) yes . .
C13 C14 1.406(7) yes . .
C19 C20 1.393(9) yes . .
C19 C24 1.402(8) yes . .
C20 C21 1.371(9) yes . .
C21 C22 1.407(10) yes . .
C22 C23 1.377(10) yes . .
C23 C24 1.401(9) yes . .
C24 C25 1.442(9) yes . .
C25 C26 1.371(8) yes . .
C26 C27 1.474(8) yes . .
C27 C28 1.412(8) yes . .
C27 C32 1.391(8) yes . .
C28 C29 1.367(8) yes . .
C29 C30 1.409(8) yes . .
C30 C31 1.398(8) yes . .
C31 C32 1.394(8) yes . .
C2 H2 0.930 no . .
C5 H5 0.930 no . .
C10 H10 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 . .
C17 H17A 0.960 no . .
C17 H17B 0.960 no . .
C17 H17C 0.960 no . .
C18 H18A 0.960 no . .
C18 H18B 0.960 no . .
C18 H18C 0.960 no . .
C20 H20 0.930 no . .
C23 H23 0.930 no . .
C28 H28 0.930 no . .
C31 H31 0.930 no . .
C33 H33A 0.960 no . .
C33 H33B 0.960 no . .
C33 H33C 0.960 no . .
C34A H34A 0.960 no . .
C34A H34B 0.960 no . .
C34A H34C 0.960 no . .
C34B H34D 0.960 no . .
C34B H34E 0.960 no . .
C34B H34F 0.960 no . .
C35 H35A 0.960 no . .
C35 H35B 0.960 no . .
C35 H35C 0.960 no . .
C36 H36A 0.960 no . .
C36 H36B 0.960 no . .
C36 H36C 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 91.6(3) yes . . .
S3 S2 C7 97.48(17) yes . . .
S2 S3 C14 99.18(18) yes . . .
C19 S4 C26 91.7(3) yes . . .
S6 S5 C25 97.88(19) yes . . .
S5 S6 C32 100.29(19) yes . . .
C3 O1 C15 117.8(5) yes . . .
C4 O2 C16 116.9(4) yes . . .
C12 O3 C17 117.2(5) yes . . .
C11 O4 C18 118.0(5) yes . . .
C21 O5 C33 117.2(6) yes . . .
C22 O6 C34A 121.2(7) yes . . .
C22 O6 C34B 124.3(18) yes . . .
C30 O7 C35 118.1(5) yes . . .
C29 O8 C36 117.0(5) yes . . .
S1 C1 C2 126.1(4) yes . . .
S1 C1 C6 111.9(4) yes . . .
C2 C1 C6 122.0(5) yes . . .
C1 C2 C3 118.4(5) yes . . .
O1 C3 C2 125.5(5) yes . . .
O1 C3 C4 114.8(5) yes . . .
C2 C3 C4 119.7(5) yes . . .
O2 C4 C3 114.2(5) yes . . .
O2 C4 C5 124.4(5) yes . . .
C3 C4 C5 121.4(5) yes . . .
C4 C5 C6 119.1(5) yes . . .
C1 C6 C5 119.3(5) yes . . .
C1 C6 C7 111.9(5) yes . . .
C5 C6 C7 128.8(5) yes . . .
S2 C7 C6 125.5(4) yes . . .
S2 C7 C8 121.0(4) yes . . .
C6 C7 C8 113.4(5) yes . . .
S1 C8 C7 111.2(4) yes . . .
S1 C8 C9 121.7(4) yes . . .
C7 C8 C9 127.0(5) yes . . .
C8 C9 C10 120.4(5) yes . . .
C8 C9 C14 121.3(5) yes . . .
C10 C9 C14 118.3(5) yes . . .
C9 C10 C11 121.5(5) yes . . .
O4 C11 C10 124.8(5) yes . . .
O4 C11 C12 116.3(5) yes . . .
C10 C11 C12 118.9(5) yes . . .
O3 C12 C11 114.6(5) yes . . .
O3 C12 C13 124.6(5) yes . . .
C11 C12 C13 120.8(5) yes . . .
C12 C13 C14 120.3(5) yes . . .
S3 C14 C9 120.2(4) yes . . .
S3 C14 C13 119.4(4) yes . . .
C9 C14 C13 120.1(5) yes . . .
S4 C19 C20 125.5(5) yes . . .
S4 C19 C24 111.7(5) yes . . .
C20 C19 C24 122.8(6) yes . . .
C19 C20 C21 117.7(6) yes . . .
O5 C21 C20 124.4(6) yes . . .
O5 C21 C22 114.6(6) yes . . .
C20 C21 C22 121.0(6) yes . . .
O6 C22 C21 116.4(6) yes . . .
O6 C22 C23 123.0(6) yes . . .
C21 C22 C23 120.6(6) yes . . .
C22 C23 C24 119.9(6) yes . . .
C19 C24 C23 118.0(6) yes . . .
C19 C24 C25 111.1(5) yes . . .
C23 C24 C25 131.0(6) yes . . .
S5 C25 C24 125.7(4) yes . . .
S5 C25 C26 121.1(5) yes . . .
C24 C25 C26 113.2(5) yes . . .
S4 C26 C25 112.3(5) yes . . .
S4 C26 C27 121.5(4) yes . . .
C25 C26 C27 126.2(5) yes . . .
C26 C27 C28 119.0(5) yes . . .
C26 C27 C32 122.7(5) yes . . .
C28 C27 C32 118.3(5) yes . . .
C27 C28 C29 121.1(5) yes . . .
O8 C29 C28 125.3(5) yes . . .
O8 C29 C30 114.6(5) yes . . .
C28 C29 C30 120.1(5) yes . . .
O7 C30 C29 114.7(5) yes . . .
O7 C30 C31 125.8(5) yes . . .
C29 C30 C31 119.5(6) yes . . .
C30 C31 C32 119.5(5) yes . . .
S6 C32 C27 120.3(5) yes . . .
S6 C32 C31 118.2(4) yes . . .
C27 C32 C31 121.2(5) yes . . .
C1 C2 H2 120.777 no . . .
C3 C2 H2 120.779 no . . .
C4 C5 H5 120.444 no . . .
C6 C5 H5 120.435 no . . .
C9 C10 H10 119.256 no . . .
C11 C10 H10 119.245 no . . .
C12 C13 H13 119.838 no . . .
C14 C13 H13 119.833 no . . .
O1 C15 H15A 109.467 no . . .
O1 C15 H15B 109.471 no . . .
O1 C15 H15C 109.474 no . . .
H15A C15 H15B 109.467 no . . .
H15A C15 H15C 109.471 no . . .
H15B C15 H15C 109.477 no . . .
O2 C16 H16A 109.473 no . . .
O2 C16 H16B 109.465 no . . .
O2 C16 H16C 109.470 no . . .
H16A C16 H16B 109.467 no . . .
H16A C16 H16C 109.471 no . . .
H16B C16 H16C 109.481 no . . .
O3 C17 H17A 109.471 no . . .
O3 C17 H17B 109.473 no . . .
O3 C17 H17C 109.461 no . . .
H17A C17 H17B 109.478 no . . .
H17A C17 H17C 109.479 no . . .
H17B C17 H17C 109.464 no . . .
O4 C18 H18A 109.477 no . . .
O4 C18 H18B 109.473 no . . .
O4 C18 H18C 109.469 no . . .
H18A C18 H18B 109.474 no . . .
H18A C18 H18C 109.473 no . . .
H18B C18 H18C 109.462 no . . .
C19 C20 H20 121.133 no . . .
C21 C20 H20 121.129 no . . .
C22 C23 H23 120.067 no . . .
C24 C23 H23 120.050 no . . .
C27 C28 H28 119.443 no . . .
C29 C28 H28 119.446 no . . .
C30 C31 H31 120.251 no . . .
C32 C31 H31 120.257 no . . .
O5 C33 H33A 109.467 no . . .
O5 C33 H33B 109.472 no . . .
O5 C33 H33C 109.471 no . . .
H33A C33 H33B 109.471 no . . .
H33A C33 H33C 109.475 no . . .
H33B C33 H33C 109.472 no . . .
O6 C34A H34A 109.464 no . . .
O6 C34A H34B 109.473 no . . .
O6 C34A H34C 109.470 no . . .
H34A C34A H34B 109.473 no . . .
H34A C34A H34C 109.474 no . . .
H34B C34A H34C 109.472 no . . .
O6 C34B H34D 109.469 no . . .
O6 C34B H34E 109.473 no . . .
O6 C34B H34F 109.469 no . . .
H34D C34B H34E 109.476 no . . .
H34D C34B H34F 109.476 no . . .
H34E C34B H34F 109.465 no . . .
O7 C35 H35A 109.474 no . . .
O7 C35 H35B 109.477 no . . .
O7 C35 H35C 109.463 no . . .
H35A C35 H35B 109.471 no . . .
H35A C35 H35C 109.469 no . . .
H35B C35 H35C 109.474 no . . .
O8 C36 H36A 109.468 no . . .
O8 C36 H36B 109.471 no . . .
O8 C36 H36C 109.474 no . . .
H36A C36 H36B 109.471 no . . .
H36A C36 H36C 109.471 no . . .
H36B C36 H36C 109.472 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 1.3(4) no . . . .
C1 S1 C8 C9 -176.3(4) no . . . .
C8 S1 C1 C2 179.9(4) no . . . .
C8 S1 C1 C6 -0.5(4) no . . . .
S3 S2 C7 C6 142.7(4) no . . . .
S3 S2 C7 C8 -40.4(4) no . . . .
C7 S2 S3 C14 56.5(2) no . . . .
S2 S3 C14 C9 -46.6(4) no . . . .
S2 S3 C14 C13 139.5(3) no . . . .
C19 S4 C26 C25 -1.6(4) no . . . .
C19 S4 C26 C27 178.9(4) no . . . .
C26 S4 C19 C20 180.0(4) no . . . .
C26 S4 C19 C24 1.7(4) no . . . .
S6 S5 C25 C24 -140.7(4) no . . . .
S6 S5 C25 C26 42.4(4) no . . . .
C25 S5 S6 C32 -54.8(2) no . . . .
S5 S6 C32 C27 41.1(4) no . . . .
S5 S6 C32 C31 -145.2(3) no . . . .
C15 O1 C3 C2 -4.0(8) no . . . .
C15 O1 C3 C4 176.2(4) no . . . .
C16 O2 C4 C3 -172.0(5) no . . . .
C16 O2 C4 C5 7.1(8) no . . . .
C17 O3 C12 C11 167.3(5) no . . . .
C17 O3 C12 C13 -12.4(8) no . . . .
C18 O4 C11 C10 -18.5(7) no . . . .
C18 O4 C11 C12 163.5(4) no . . . .
C33 O5 C21 C20 10.4(8) no . . . .
C33 O5 C21 C22 -168.5(5) no . . . .
C34A O6 C22 C21 172.4(7) no . . . .
C34A O6 C22 C23 -8.5(10) no . . . .
C34B O6 C22 C21 82(3) no . . . .
C34B O6 C22 C23 -99(3) no . . . .
C35 O7 C30 C29 176.5(4) no . . . .
C35 O7 C30 C31 -3.2(7) no . . . .
C36 O8 C29 C28 -0.1(7) no . . . .
C36 O8 C29 C30 -180.0(4) no . . . .
S1 C1 C2 C3 -178.9(3) no . . . .
S1 C1 C6 C5 178.3(3) no . . . .
S1 C1 C6 C7 -0.4(5) no . . . .
C2 C1 C6 C5 -2.0(7) no . . . .
C2 C1 C6 C7 179.3(4) no . . . .
C6 C1 C2 C3 1.5(7) no . . . .
C1 C2 C3 O1 -179.3(5) no . . . .
C1 C2 C3 C4 0.5(7) no . . . .
O1 C3 C4 O2 -3.2(7) no . . . .
O1 C3 C4 C5 177.7(4) no . . . .
C2 C3 C4 O2 177.0(5) no . . . .
C2 C3 C4 C5 -2.1(8) no . . . .
O2 C4 C5 C6 -177.4(4) no . . . .
C3 C4 C5 C6 1.6(8) no . . . .
C4 C5 C6 C1 0.4(7) no . . . .
C4 C5 C6 C7 178.9(5) no . . . .
C1 C6 C7 S2 178.6(4) no . . . .
C1 C6 C7 C8 1.4(6) no . . . .
C5 C6 C7 S2 0.0(8) no . . . .
C5 C6 C7 C8 -177.1(5) no . . . .
S2 C7 C8 S1 -179.1(3) no . . . .
S2 C7 C8 C9 -1.6(7) no . . . .
C6 C7 C8 S1 -1.8(6) no . . . .
C6 C7 C8 C9 175.7(4) no . . . .
S1 C8 C9 C10 25.5(6) no . . . .
S1 C8 C9 C14 -155.6(4) no . . . .
C7 C8 C9 C10 -151.8(5) no . . . .
C7 C8 C9 C14 27.2(8) no . . . .
C8 C9 C10 C11 -178.8(4) no . . . .
C8 C9 C14 S3 6.0(7) no . . . .
C8 C9 C14 C13 179.9(4) no . . . .
C10 C9 C14 S3 -175.1(4) no . . . .
C10 C9 C14 C13 -1.2(7) no . . . .
C14 C9 C10 C11 2.2(7) no . . . .
C9 C10 C11 O4 -179.9(5) no . . . .
C9 C10 C11 C12 -2.0(8) no . . . .
O4 C11 C12 O3 -1.0(7) no . . . .
O4 C11 C12 C13 178.7(4) no . . . .
C10 C11 C12 O3 -179.1(5) no . . . .
C10 C11 C12 C13 0.6(8) no . . . .
O3 C12 C13 C14 -179.9(4) no . . . .
C11 C12 C13 C14 0.4(8) no . . . .
C12 C13 C14 S3 173.8(4) no . . . .
C12 C13 C14 C9 -0.1(8) no . . . .
S4 C19 C20 C21 -177.5(4) no . . . .
S4 C19 C24 C23 178.1(4) no . . . .
S4 C19 C24 C25 -1.5(6) no . . . .
C20 C19 C24 C23 -0.2(8) no . . . .
C20 C19 C24 C25 -179.7(5) no . . . .
C24 C19 C20 C21 0.5(8) no . . . .
C19 C20 C21 O5 -179.6(5) no . . . .
C19 C20 C21 C22 -0.9(8) no . . . .
O5 C21 C22 O6 -1.1(8) no . . . .
O5 C21 C22 C23 179.7(5) no . . . .
C20 C21 C22 O6 180.0(5) no . . . .
C20 C21 C22 C23 0.8(9) no . . . .
O6 C22 C23 C24 -179.5(5) no . . . .
C21 C22 C23 C24 -0.4(8) no . . . .
C22 C23 C24 C19 0.1(8) no . . . .
C22 C23 C24 C25 179.6(5) no . . . .
C19 C24 C25 S5 -176.9(4) no . . . .
C19 C24 C25 C26 0.3(6) no . . . .
C23 C24 C25 S5 3.6(9) no . . . .
C23 C24 C25 C26 -179.2(5) no . . . .
S5 C25 C26 S4 178.4(3) no . . . .
S5 C25 C26 C27 -2.2(7) no . . . .
C24 C25 C26 S4 1.0(6) no . . . .
C24 C25 C26 C27 -179.5(4) no . . . .
S4 C26 C27 C28 -27.4(6) no . . . .
S4 C26 C27 C32 152.0(4) no . . . .
C25 C26 C27 C28 153.2(5) no . . . .
C25 C26 C27 C32 -27.4(8) no . . . .
C26 C27 C28 C29 175.5(4) no . . . .
C26 C27 C32 S6 -0.6(7) no . . . .
C26 C27 C32 C31 -174.1(4) no . . . .
C28 C27 C32 S6 178.8(4) no . . . .
C28 C27 C32 C31 5.2(7) no . . . .
C32 C27 C28 C29 -3.9(7) no . . . .
C27 C28 C29 O8 179.2(5) no . . . .
C27 C28 C29 C30 -0.8(8) no . . . .
O8 C29 C30 O7 4.6(6) no . . . .
O8 C29 C30 C31 -175.7(4) no . . . .
C28 C29 C30 O7 -175.4(4) no . . . .
C28 C29 C30 C31 4.3(7) no . . . .
O7 C30 C31 C32 176.6(4) no . . . .
C29 C30 C31 C32 -3.0(7) no . . . .
C30 C31 C32 S6 -175.5(4) no . . . .
C30 C31 C32 C27 -1.8(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 3.150(5) no . .
S2 C5 3.360(6) no . .
S2 C9 3.173(6) no . .
S3 C8 3.059(5) no . .
S4 C28 3.131(6) no . .
S5 C23 3.412(7) no . .
S5 C27 3.170(6) no . .
S6 C26 3.102(6) no . .
O1 O2 2.546(5) no . .
O3 O4 2.572(5) no . .
O5 O6 2.588(8) no . .
O5 C34B 3.04(4) no . .
O7 O8 2.542(6) no . .
O7 C28 3.591(7) no . .
C1 C4 2.752(8) no . .
C2 C5 2.817(8) no . .
C2 C15 2.816(8) no . .
C3 C6 2.793(7) no . .
C5 C16 2.789(8) no . .
C7 C14 3.057(7) no . .
C9 C12 2.797(7) no . .
C10 C13 2.767(7) no . .
C10 C18 2.848(9) no . .
C11 C14 2.791(8) no . .
C13 C17 2.819(8) no . .
C19 C22 2.746(8) no . .
C20 C23 2.815(9) no . .
C20 C33 2.805(11) no . .
C21 C24 2.791(10) no . .
C21 C34B 3.12(4) no . .
C23 C34A 2.822(12) no . .
C23 C34B 3.31(4) no . .
C25 C32 3.085(8) no . .
C27 C30 2.803(8) no . .
C28 C31 2.785(8) no . .
C28 C36 2.797(8) no . .
C29 C32 2.779(8) no . .
C31 C35 2.843(9) no . .
S1 C4 3.591(6) no . 2_655
S2 S2 3.474(2) no . 2_755
S3 C21 3.582(6) no . .
S6 C30 3.587(6) no . 2_666
S6 C31 3.507(6) no . 2_666
O1 C10 3.431(7) no . 2_655
O2 O7 3.293(6) no . 1_554
O2 C33 3.474(9) no . 2_765
O2 C35 3.564(8) no . 1_554
O3 O3 3.559(6) no . 2_756
O3 C28 3.528(7) no . .
O3 C36 3.431(8) no . 2_756
O4 C17 3.477(8) no . 2_756
O4 C28 3.552(7) no . .
O5 C34B 3.34(4) no . 2_765
O6 C15 3.427(8) no . 2_665
O6 C34B 3.50(4) no . 2_765
O7 O2 3.293(6) no . 1_556
O7 C16 3.517(8) no . 1_556
O7 C18 3.342(8) no . 2_656
O8 C16 3.329(8) no . 1_556
O8 C20 3.577(7) no . 2_766
C4 S1 3.591(6) no . 2_655
C10 O1 3.431(7) no . 2_655
C10 C25 3.595(8) no . .
C15 O6 3.427(8) no . 2_665
C16 O7 3.517(8) no . 1_554
C16 O8 3.329(8) no . 1_554
C17 O4 3.477(8) no . 2_756
C17 C18 3.502(9) no . 1_655
C18 O7 3.342(8) no . 2_656
C18 C17 3.502(9) no . 1_455
C18 C35 3.591(9) no . 2_656
C20 O8 3.577(7) no . 2_766
C20 C36 3.598(8) no . 2_766
C21 S3 3.582(6) no . .
C25 C10 3.595(8) no . .
C28 O3 3.528(7) no . .
C28 O4 3.552(7) no . .
C30 S6 3.587(6) no . 2_666
C31 S6 3.507(6) no . 2_666
C32 C32 3.597(7) no . 2_666
C33 O2 3.474(9) no . 2_765
C34B O5 3.34(4) no . 2_765
C34B O6 3.50(4) no . 2_765
C34B C34B 2.82(6) no . 2_765
C35 O2 3.564(8) no . 1_556
C35 C18 3.591(9) no . 2_656
C35 C36 3.453(8) no . 1_455
C36 O3 3.431(8) no . 2_756
C36 C20 3.598(8) no . 2_766
C36 C35 3.453(8) no . 1_655
S1 H2 2.9695 no . .
S1 H10 2.7746 no . .
S2 H5 3.0616 no . .
S3 H13 2.8363 no . .
S4 H20 2.9519 no . .
S4 H28 2.7713 no . .
S5 H23 3.1301 no . .
S6 H31 2.8127 no . .
O1 H2 2.6541 no . .
O2 H5 2.6350 no . .
O3 H13 2.6355 no . .
O4 H10 2.6380 no . .
O5 H20 2.6474 no . .
O5 H34E 2.5868 no . .
O5 H34F 3.5300 no . .
O6 H23 2.6137 no . .
O7 H31 2.6772 no . .
O8 H28 2.6272 no . .
C1 H5 3.2519 no . .
C2 H15A 2.7547 no . .
C2 H15B 2.7492 no . .
C3 H5 3.2722 no . .
C3 H15A 2.6170 no . .
C3 H15B 2.5911 no . .
C3 H15C 3.1646 no . .
C4 H2 3.2678 no . .
C4 H16A 2.5890 no . .
C4 H16B 2.6000 no . .
C4 H16C 3.1688 no . .
C5 H16A 2.7486 no . .
C5 H16B 2.6894 no . .
C6 H2 3.2738 no . .
C7 H5 2.7996 no . .
C8 H10 2.6292 no . .
C9 H13 3.2648 no . .
C10 H18A 2.6870 no . .
C10 H18B 2.8937 no . .
C11 H13 3.2383 no . .
C11 H18A 2.6136 no . .
C11 H18B 2.6153 no . .
C11 H18C 3.1771 no . .
C12 H10 3.2355 no . .
C12 H17A 2.6101 no . .
C12 H17B 2.6101 no . .
C12 H17C 3.1864 no . .
C13 H17A 2.6843 no . .
C13 H17B 2.8221 no . .
C14 H10 3.2412 no . .
C15 H2 2.5424 no . .
C16 H5 2.5020 no . .
C17 H13 2.5269 no . .
C18 H10 2.5682 no . .
C19 H23 3.2480 no . .
C20 H33A 2.7891 no . .
C20 H33B 2.6882 no . .
C21 H23 3.2573 no . .
C21 H33A 2.6027 no . .
C21 H33B 2.6111 no . .
C21 H33C 3.1787 no . .
C21 H34E 2.8847 no . .
C22 H20 3.2635 no . .
C22 H34A 2.5931 no . .
C22 H34B 2.6070 no . .
C22 H34C 3.1544 no . .
C22 H34D 2.6562 no . .
C22 H34E 2.5313 no . .
C22 H34F 3.1242 no . .
C23 H34A 2.7028 no . .
C23 H34B 2.8259 no . .
C23 H34D 3.2528 no . .
C24 H20 3.2915 no . .
C25 H23 2.8266 no . .
C26 H28 2.6278 no . .
C27 H31 3.2623 no . .
C28 H36A 2.6981 no . .
C28 H36B 2.7613 no . .
C29 H31 3.2665 no . .
C29 H36A 2.5796 no . .
C29 H36B 2.6125 no . .
C29 H36C 3.1667 no . .
C30 H28 3.2431 no . .
C30 H35A 2.6131 no . .
C30 H35B 2.5998 no . .
C30 H35C 3.1683 no . .
C31 H35A 2.7717 no . .
C31 H35B 2.7815 no . .
C32 H28 3.2442 no . .
C33 H20 2.5293 no . .
C34A H23 2.5469 no . .
C34B H23 3.4011 no . .
C35 H31 2.5756 no . .
C36 H28 2.4948 no . .
H2 H15A 2.3230 no . .
H2 H15B 2.3479 no . .
H2 H15C 3.4955 no . .
H5 H16A 2.3753 no . .
H5 H16B 2.2102 no . .
H5 H16C 3.4506 no . .
H10 H18A 2.1704 no . .
H10 H18B 2.5867 no . .
H10 H18C 3.5032 no . .
H13 H17A 2.1829 no . .
H13 H17B 2.4667 no . .
H13 H17C 3.4711 no . .
H20 H33A 2.4356 no . .
H20 H33B 2.2109 no . .
H20 H33C 3.4762 no . .
H23 H34A 2.2360 no . .
H23 H34B 2.4588 no . .
H23 H34C 3.4956 no . .
H23 H34D 3.1608 no . .
H28 H36A 2.2448 no . .
H28 H36B 2.3289 no . .
H28 H36C 3.4461 no . .
H31 H35A 2.3307 no . .
H31 H35B 2.4037 no . .
H31 H35C 3.5284 no . .
S1 H23 3.3118 no . .
S2 H2 3.2288 no . 1_655
S2 H5 3.1963 no . 2_755
S2 H15B 3.0601 no . 2_655
S2 H16A 3.4514 no . 2_755
S3 H16A 3.2221 no . 2_755
S3 H34E 3.5141 no . .
S4 H35B 3.5670 no . 2_666
S4 H36A 3.2568 no . 2_766
S5 H10 3.4332 no . .
S5 H13 3.5289 no . 1_455
S5 H18B 3.2022 no . .
S5 H33A 3.1708 no . 1_455
S6 H17A 3.2498 no . 1_455
S6 H20 3.1313 no . 1_455
O1 H10 3.1956 no . 2_655
O1 H35C 2.6493 no . 1_554
O2 H10 2.9798 no . 2_655
O2 H18A 3.0219 no . 2_655
O2 H33B 3.0588 no . 2_765
O2 H33C 3.0212 no . 2_765
O2 H35C 2.9289 no . 1_554
O3 H17C 3.3051 no . 2_756
O3 H28 2.9282 no . .
O3 H36B 2.8809 no . .
O3 H36B 2.7626 no . 2_756
O3 H36C 3.3489 no . 2_756
O4 H17C 2.5703 no . 2_756
O4 H35A 2.9173 no . 2_656
O4 H36B 3.3083 no . 2_756
O4 H36C 3.4403 no . 2_756
O5 H15A 3.1080 no . 2_665
O5 H15C 3.2899 no . 2_665
O5 H16B 3.1926 no . 2_765
O5 H34C 3.3182 no . 2_765
O5 H34D 3.4502 no . 2_765
O5 H34E 3.5348 no . 2_765
O5 H34F 2.6015 no . 2_765
O6 H15A 2.5793 no . 2_665
O6 H34E 3.0522 no . 2_765
O6 H34F 3.0591 no . 2_765
O7 H16C 2.9518 no . 1_556
O7 H18A 2.7552 no . 2_656
O7 H18C 3.1562 no . 2_656
O7 H33B 2.8780 no . 2_766
O8 H16B 3.2796 no . 1_556
O8 H16C 2.5713 no . 1_556
O8 H17B 2.9525 no . 2_756
O8 H20 3.0543 no . 2_766
O8 H33B 3.0570 no . 2_766
C1 H34B 3.0957 no . .
C1 H34D 3.5235 no . .
C3 H33C 3.5683 no . 2_765
C4 H33C 3.0195 no . 2_765
C5 H33C 3.3827 no . 2_765
C5 H34B 3.4524 no . .
C5 H34D 3.2052 no . .
C6 H34B 2.9680 no . .
C6 H34D 2.9386 no . .
C7 H15B 3.0882 no . 2_655
C7 H34B 3.3005 no . .
C7 H34D 3.0869 no . .
C8 H15B 3.1925 no . 2_655
C8 H23 3.4879 no . .
C9 H15B 3.2582 no . 2_655
C11 H35A 3.5900 no . 2_656
C11 H36B 3.5653 no . 2_756
C11 H36C 3.2959 no . 2_756
C12 H28 3.4313 no . .
C12 H36B 3.3059 no . 2_756
C12 H36C 3.2352 no . 2_756
C13 H16A 3.0887 no . 2_755
C13 H16C 3.3703 no . 2_755
C14 H16A 3.1116 no . 2_755
C15 H5 3.3624 no . 1_455
C15 H16B 3.0506 no . 1_455
C15 H35C 3.4087 no . 1_554
C16 H10 3.5894 no . 2_655
C16 H13 3.4843 no . 2_755
C16 H15C 3.1925 no . 1_655
C16 H18A 3.1309 no . 2_655
C16 H33B 3.0960 no . 2_765
C16 H33C 3.4984 no . 2_765
C16 H36C 3.5179 no . 1_554
C17 H18B 3.1731 no . 1_655
C17 H18C 3.1260 no . 1_655
C17 H18C 3.5067 no . 2_756
C17 H31 3.2569 no . 1_655
C17 H36B 3.2096 no . .
C17 H36B 3.1378 no . 2_756
C18 H16C 3.3588 no . 2_655
C18 H17A 3.4119 no . 1_455
C18 H17B 2.8998 no . 1_455
C18 H17C 3.1699 no . 2_756
C18 H18C 3.4597 no . 2_656
C18 H35A 3.1626 no . 2_656
C19 H35B 3.1031 no . 2_666
C19 H36A 3.1123 no . 2_766
C20 H36A 3.0500 no . 2_766
C21 H15A 3.3557 no . 2_665
C21 H15C 3.4112 no . 2_665
C22 H15A 3.1012 no . 2_665
C23 H35B 3.3012 no . 2_666
C24 H35B 2.7947 no . 2_666
C25 H35B 2.9565 no . 2_666
C26 H31 3.5820 no . 2_666
C26 H35B 3.3445 no . 2_666
C27 H18B 3.1017 no . .
C28 H18B 3.5744 no . .
C29 H17B 3.5148 no . 2_756
C29 H20 3.3149 no . 2_766
C30 H18A 3.5063 no . 2_656
C30 H18C 3.2919 no . 2_656
C31 H17A 2.9942 no . 1_455
C31 H17C 3.4334 no . 1_455
C31 H18B 3.4101 no . .
C32 H17A 3.2616 no . 1_455
C32 H18B 2.9515 no . .
C33 H16B 3.0831 no . 2_765
C33 H34C 3.2967 no . 2_765
C33 H34F 3.1788 no . 2_765
C34A H15A 3.3034 no . 2_665
C34A H33C 3.4933 no . 2_765
C34A H34A 3.1360 no . 2_665
C34A H34C 3.4434 no . 2_665
C34B H15A 3.5106 no . 2_665
C34B H33C 3.5080 no . 2_765
C34B H34E 2.4137 no . 2_765
C34B H34F 2.4223 no . 2_765
C35 H18A 3.0693 no . 2_656
C35 H33B 3.5899 no . 2_766
C35 H36A 3.0463 no . 1_455
C35 H36C 3.1254 no . 1_455
C36 H16C 3.3007 no . 1_556
C36 H17B 3.2176 no . 2_756
C36 H17C 3.5055 no . .
C36 H20 3.4016 no . 2_766
C36 H35A 2.7866 no . 1_655
C36 H35B 3.5226 no . 1_655
C36 H35C 3.5572 no . 1_655
H2 S2 3.2288 no . 1_455
H2 H34C 3.5612 no . 2_665
H5 S2 3.1963 no . 2_755
H5 C15 3.3624 no . 1_655
H5 H15A 3.3581 no . 1_655
H5 H15B 2.8768 no . 1_655
H5 H15C 3.3169 no . 1_655
H5 H33C 3.5215 no . 2_765
H5 H34D 3.3554 no . .
H10 S5 3.4332 no . .
H10 O1 3.1956 no . 2_655
H10 O2 2.9798 no . 2_655
H10 C16 3.5894 no . 2_655
H10 H16A 3.5186 no . 2_655
H10 H16C 3.5659 no . 2_655
H13 S5 3.5289 no . 1_655
H13 C16 3.4843 no . 2_755
H13 H16A 2.9299 no . 2_755
H13 H16C 3.1480 no . 2_755
H13 H18B 3.4486 no . 1_655
H15A O5 3.1080 no . 2_665
H15A O6 2.5793 no . 2_665
H15A C21 3.3557 no . 2_665
H15A C22 3.1012 no . 2_665
H15A C34A 3.3034 no . 2_665
H15A C34B 3.5106 no . 2_665
H15A H5 3.3581 no . 1_455
H15A H16B 3.3098 no . 1_455
H15A H34A 3.2924 no . 2_665
H15A H34C 3.3714 no . 2_665
H15A H34F 3.4462 no . 2_665
H15B S2 3.0601 no . 2_655
H15B C7 3.0882 no . 2_655
H15B C8 3.1925 no . 2_655
H15B C9 3.2582 no . 2_655
H15B H5 2.8768 no . 1_455
H15B H16A 3.4836 no . 1_455
H15B H16B 3.0330 no . 1_455
H15C O5 3.2899 no . 2_665
H15C C16 3.1925 no . 1_455
H15C C21 3.4112 no . 2_665
H15C H5 3.3169 no . 1_455
H15C H16A 3.3313 no . 1_455
H15C H16B 2.3839 no . 1_455
H15C H16C 3.4839 no . 1_455
H15C H35C 3.1406 no . 1_554
H15C H36C 2.7498 no . 1_454
H16A S2 3.4514 no . 2_755
H16A S3 3.2221 no . 2_755
H16A C13 3.0887 no . 2_755
H16A C14 3.1116 no . 2_755
H16A H10 3.5186 no . 2_655
H16A H13 2.9299 no . 2_755
H16A H15B 3.4836 no . 1_655
H16A H15C 3.3313 no . 1_655
H16A H18A 3.4204 no . 2_655
H16B O5 3.1926 no . 2_765
H16B O8 3.2796 no . 1_554
H16B C15 3.0506 no . 1_655
H16B C33 3.0831 no . 2_765
H16B H15A 3.3098 no . 1_655
H16B H15B 3.0330 no . 1_655
H16B H15C 2.3839 no . 1_655
H16B H33B 2.6314 no . 2_765
H16B H33C 3.0275 no . 2_765
H16B H36C 3.1699 no . 1_554
H16C O7 2.9518 no . 1_554
H16C O8 2.5713 no . 1_554
H16C C13 3.3703 no . 2_755
H16C C18 3.3588 no . 2_655
H16C C36 3.3007 no . 1_554
H16C H10 3.5659 no . 2_655
H16C H13 3.1480 no . 2_755
H16C H15C 3.4839 no . 1_655
H16C H17B 2.8153 no . 2_755
H16C H18A 2.5444 no . 2_655
H16C H18B 3.5696 no . 2_655
H16C H18C 3.5625 no . 2_655
H16C H33B 3.1574 no . 2_765
H16C H36C 3.0194 no . 1_554
H17A S6 3.2498 no . 1_655
H17A C18 3.4119 no . 1_655
H17A C31 2.9942 no . 1_655
H17A C32 3.2616 no . 1_655
H17A H18B 2.8385 no . 1_655
H17A H18C 3.2302 no . 1_655
H17A H28 3.5458 no . .
H17A H31 2.6154 no . 1_655
H17A H36B 3.5545 no . .
H17B O8 2.9525 no . 2_756
H17B C18 2.8998 no . 1_655
H17B C29 3.5148 no . 2_756
H17B C36 3.2176 no . 2_756
H17B H16C 2.8153 no . 2_755
H17B H18A 2.8922 no . 1_655
H17B H18B 2.7554 no . 1_655
H17B H18C 2.5642 no . 1_655
H17B H18C 3.4796 no . 2_756
H17B H36B 2.8356 no . 2_756
H17B H36C 3.3347 no . 2_756
H17C O3 3.3051 no . 2_756
H17C O4 2.5703 no . 2_756
H17C C18 3.1699 no . 2_756
H17C C31 3.4334 no . 1_655
H17C C36 3.5055 no . .
H17C H18B 3.4644 no . 1_655
H17C H18C 3.1000 no . 1_655
H17C H18C 2.7720 no . 2_756
H17C H31 3.0357 no . 1_655
H17C H35A 2.9106 no . 1_655
H17C H36A 3.5941 no . .
H17C H36B 2.7165 no . .
H17C H36B 3.2604 no . 2_756
H18A O2 3.0219 no . 2_655
H18A O7 2.7552 no . 2_656
H18A C16 3.1309 no . 2_655
H18A C30 3.5063 no . 2_656
H18A C35 3.0693 no . 2_656
H18A H16A 3.4204 no . 2_655
H18A H16C 2.5444 no . 2_655
H18A H17B 2.8922 no . 1_455
H18A H35A 2.8771 no . 2_656
H18A H35C 3.0297 no . 2_656
H18B S5 3.2022 no . .
H18B C17 3.1731 no . 1_455
H18B C27 3.1017 no . .
H18B C28 3.5744 no . .
H18B C31 3.4101 no . .
H18B C32 2.9515 no . .
H18B H13 3.4486 no . 1_455
H18B H16C 3.5696 no . 2_655
H18B H17A 2.8385 no . 1_455
H18B H17B 2.7554 no . 1_455
H18B H17C 3.4644 no . 1_455
H18C O7 3.1562 no . 2_656
H18C C17 3.1260 no . 1_455
H18C C17 3.5067 no . 2_756
H18C C18 3.4597 no . 2_656
H18C C30 3.2919 no . 2_656
H18C H16C 3.5625 no . 2_655
H18C H17A 3.2302 no . 1_455
H18C H17B 2.5642 no . 1_455
H18C H17B 3.4796 no . 2_756
H18C H17C 3.1000 no . 1_455
H18C H17C 2.7720 no . 2_756
H18C H18C 2.5567 no . 2_656
H18C H35A 3.1579 no . 2_656
H20 S6 3.1313 no . 1_655
H20 O8 3.0543 no . 2_766
H20 C29 3.3149 no . 2_766
H20 C36 3.4016 no . 2_766
H20 H36A 2.9595 no . 2_766
H23 S1 3.3118 no . .
H23 C8 3.4879 no . .
H23 H33A 3.0393 no . 1_455
H23 H33C 3.3951 no . 1_455
H28 O3 2.9282 no . .
H28 C12 3.4313 no . .
H28 H17A 3.5458 no . .
H31 C17 3.2569 no . 1_455
H31 C26 3.5820 no . 2_666
H31 H17A 2.6154 no . 1_455
H31 H17C 3.0357 no . 1_455
H31 H36A 3.4265 no . 1_455
H33A S5 3.1708 no . 1_655
H33A H23 3.0393 no . 1_655
H33A H34C 3.3602 no . 2_765
H33A H34F 3.4172 no . 2_765
H33B O2 3.0588 no . 2_765
H33B O7 2.8780 no . 2_766
H33B O8 3.0570 no . 2_766
H33B C16 3.0960 no . 2_765
H33B C35 3.5899 no . 2_766
H33B H16B 2.6314 no . 2_765
H33B H16C 3.1574 no . 2_765
H33B H35C 3.4817 no . 2_766
H33C O2 3.0212 no . 2_765
H33C C3 3.5683 no . 2_765
H33C C4 3.0195 no . 2_765
H33C C5 3.3827 no . 2_765
H33C C16 3.4984 no . 2_765
H33C C34A 3.4933 no . 2_765
H33C C34B 3.5080 no . 2_765
H33C H5 3.5215 no . 2_765
H33C H16B 3.0275 no . 2_765
H33C H23 3.3951 no . 1_655
H33C H34A 3.0995 no . 1_655
H33C H34B 3.3576 no . 2_765
H33C H34C 2.7697 no . 2_765
H33C H34D 3.2030 no . 2_765
H33C H34F 2.9204 no . 2_765
H34A C34A 3.1360 no . 2_665
H34A H15A 3.2924 no . 2_665
H34A H33C 3.0995 no . 1_455
H34A H34A 2.8676 no . 2_665
H34A H34B 3.2416 no . 2_665
H34A H34C 2.7907 no . 2_665
H34B C1 3.0957 no . .
H34B C5 3.4524 no . .
H34B C6 2.9680 no . .
H34B C7 3.3005 no . .
H34B H33C 3.3576 no . 2_765
H34B H34A 3.2416 no . 2_665
H34B H34C 3.5399 no . 2_665
H34C O5 3.3182 no . 2_765
H34C C33 3.2967 no . 2_765
H34C C34A 3.4434 no . 2_665
H34C H2 3.5612 no . 2_665
H34C H15A 3.3714 no . 2_665
H34C H33A 3.3602 no . 2_765
H34C H33C 2.7697 no . 2_765
H34C H34A 2.7907 no . 2_665
H34C H34B 3.5399 no . 2_665
H34C H34C 3.5026 no . 2_665
H34D O5 3.4502 no . 2_765
H34D C1 3.5235 no . .
H34D C5 3.2052 no . .
H34D C6 2.9386 no . .
H34D C7 3.0869 no . .
H34D H5 3.3554 no . .
H34D H33C 3.2030 no . 2_765
H34D H34E 3.1958 no . 2_765
H34D H34F 3.2023 no . 2_765
H34E S3 3.5141 no . .
H34E O5 3.5348 no . 2_765
H34E O6 3.0522 no . 2_765
H34E C34B 2.4137 no . 2_765
H34E H34D 3.1958 no . 2_765
H34E H34E 2.3512 no . 2_765
H34E H34F 1.7642 no . 2_765
H34F O5 2.6015 no . 2_765
H34F O6 3.0591 no . 2_765
H34F C33 3.1788 no . 2_765
H34F C34B 2.4223 no . 2_765
H34F H15A 3.4462 no . 2_665
H34F H33A 3.4172 no . 2_765
H34F H33C 2.9204 no . 2_765
H34F H34D 3.2023 no . 2_765
H34F H34E 1.7642 no . 2_765
H34F H34F 2.3689 no . 2_765
H35A O4 2.9173 no . 2_656
H35A C11 3.5900 no . 2_656
H35A C18 3.1626 no . 2_656
H35A C36 2.7866 no . 1_455
H35A H17C 2.9106 no . 1_455
H35A H18A 2.8771 no . 2_656
H35A H18C 3.1579 no . 2_656
H35A H36A 2.4983 no . 1_455
H35A H36B 2.8306 no . 1_455
H35A H36C 2.5655 no . 1_455
H35B S4 3.5670 no . 2_666
H35B C19 3.1031 no . 2_666
H35B C23 3.3012 no . 2_666
H35B C24 2.7947 no . 2_666
H35B C25 2.9565 no . 2_666
H35B C26 3.3445 no . 2_666
H35B C36 3.5226 no . 1_455
H35B H36A 2.8874 no . 1_455
H35B H36C 3.3556 no . 1_455
H35C O1 2.6493 no . 1_556
H35C O2 2.9289 no . 1_556
H35C C15 3.4087 no . 1_556
H35C C36 3.5572 no . 1_455
H35C H15C 3.1406 no . 1_556
H35C H18A 3.0297 no . 2_656
H35C H33B 3.4817 no . 2_766
H35C H36A 3.3070 no . 1_455
H35C H36C 2.9925 no . 1_455
H36A S4 3.2568 no . 2_766
H36A C19 3.1123 no . 2_766
H36A C20 3.0500 no . 2_766
H36A C35 3.0463 no . 1_655
H36A H17C 3.5941 no . .
H36A H20 2.9595 no . 2_766
H36A H31 3.4265 no . 1_655
H36A H35A 2.4983 no . 1_655
H36A H35B 2.8874 no . 1_655
H36A H35C 3.3070 no . 1_655
H36B O3 2.8809 no . .
H36B O3 2.7626 no . 2_756
H36B O4 3.3083 no . 2_756
H36B C11 3.5653 no . 2_756
H36B C12 3.3059 no . 2_756
H36B C17 3.2096 no . .
H36B C17 3.1378 no . 2_756
H36B H17A 3.5545 no . .
H36B H17B 2.8356 no . 2_756
H36B H17C 2.7165 no . .
H36B H17C 3.2604 no . 2_756
H36B H35A 2.8306 no . 1_655
H36C O3 3.3489 no . 2_756
H36C O4 3.4403 no . 2_756
H36C C11 3.2959 no . 2_756
H36C C12 3.2352 no . 2_756
H36C C16 3.5179 no . 1_556
H36C C35 3.1254 no . 1_655
H36C H15C 2.7498 no . 1_656
H36C H16B 3.1699 no . 1_556
H36C H16C 3.0194 no . 1_556
H36C H17B 3.3347 no . 2_756
H36C H35A 2.5655 no . 1_655
H36C H35B 3.3556 no . 1_655
H36C H35C 2.9925 no . 1_655

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

#==============================================================================
# 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_BTBTOMe4
_database_code_depnum_ccdc_archive 'CCDC 1539948'
_audit_update_record             
;
2017-03-24 deposited with the CCDC.
2018-11-29 downloaded from the CCDC.
;

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

_chemical_formula_sum            'C18 H16 O4 S2'
_chemical_formula_moiety         'C18 H16 O4 S2'
_chemical_formula_weight         360.44
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 +X,1/2-Y,1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   12.164(4)
_cell_length_b                   8.759(3)
_cell_length_c                   7.875(3)
_cell_angle_alpha                90.0000
_cell_angle_beta                 97.646(4)
_cell_angle_gamma                90.0000
_cell_volume                     831.6(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1924
_cell_measurement_theta_min      3.38
_cell_measurement_theta_max      27.48
_cell_measurement_temperature    293
#------------------------------------------------------------------------------
_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.040
_exptl_crystal_density_diffrn    1.439
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             376.00
_exptl_absorpt_coefficient_mu    0.339
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.771
_exptl_absorpt_correction_T_max  0.934

#==============================================================================
# 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            6294
_diffrn_reflns_av_R_equivalents  0.0370
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_full        27.49
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -10
_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             1901
_reflns_number_gt                1384
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0495
_refine_ls_wR_factor_ref         0.1419
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         1901
_refine_ls_number_parameters     109
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0774P)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         0.430
_refine_diff_density_min         -0.240
_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 -0.04434(5) 0.36465(6) 0.28223(7) 0.0499(3) Uani 1.0 4 d . . .
O1 O 0.32404(14) 0.45999(18) 0.0237(2) 0.0579(5) Uani 1.0 4 d . . .
O2 O 0.40291(14) 0.61906(18) 0.2825(3) 0.0588(5) Uani 1.0 4 d . . .
C1 C 0.08922(18) 0.4365(3) 0.2694(3) 0.0441(5) Uani 1.0 4 d . . .
C2 C 0.15103(18) 0.4107(3) 0.1359(3) 0.0458(6) Uani 1.0 4 d . . .
C3 C 0.25490(19) 0.4752(3) 0.1455(3) 0.0443(5) Uani 1.0 4 d . . .
C4 C 0.29860(18) 0.5652(3) 0.2887(3) 0.0449(6) Uani 1.0 4 d . . .
C5 C 0.23697(19) 0.5905(3) 0.4208(3) 0.0450(5) Uani 1.0 4 d . . .
C6 C 0.12965(18) 0.5265(3) 0.4106(3) 0.0418(5) Uani 1.0 4 d . . .
C7 C 0.04808(18) 0.5391(3) 0.5257(3) 0.0445(5) Uani 1.0 4 d . . .
C8 C 0.2894(3) 0.3657(3) -0.1201(4) 0.0634(7) Uani 1.0 4 d . . .
C9 C 0.4528(3) 0.7076(4) 0.4222(4) 0.0796(9) Uani 1.0 4 d . . .
H2 H 0.1229 0.3512 0.0423 0.0550 Uiso 1.0 4 calc R . .
H5 H 0.2656 0.6489 0.5151 0.0540 Uiso 1.0 4 calc R . .
H8A H 0.2215 0.4047 -0.1806 0.0761 Uiso 1.0 4 calc R . .
H8B H 0.2778 0.2636 -0.0820 0.0761 Uiso 1.0 4 calc R . .
H8C H 0.3456 0.3651 -0.1949 0.0761 Uiso 1.0 4 calc R . .
H9A H 0.4601 0.6470 0.5247 0.0955 Uiso 1.0 4 calc R . .
H9B H 0.4073 0.7950 0.4363 0.0955 Uiso 1.0 4 calc R . .
H9C H 0.5248 0.7407 0.4002 0.0955 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 C1 1.758(3) yes . .
S1 C7 1.738(3) yes . 3_566
O1 C3 1.364(3) yes . .
O1 C8 1.419(3) yes . .
O2 C4 1.361(3) yes . .
O2 C9 1.414(4) yes . .
C1 C2 1.390(4) yes . .
C1 C6 1.398(3) yes . .
C2 C3 1.377(4) yes . .
C3 C4 1.420(3) yes . .
C4 C5 1.379(4) yes . .
C5 C6 1.413(4) yes . .
C6 C7 1.435(4) yes . .
C7 C7 1.369(3) yes . 3_566
C2 H2 0.930 no . .
C5 H5 0.930 no . .
C8 H8A 0.960 no . .
C8 H8B 0.960 no . .
C8 H8C 0.960 no . .
C9 H9A 0.960 no . .
C9 H9B 0.960 no . .
C9 H9C 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 C7 90.44(11) yes . . 3_566
C3 O1 C8 118.22(19) yes . . .
C4 O2 C9 117.9(2) yes . . .
S1 C1 C2 125.60(16) yes . . .
S1 C1 C6 112.74(17) yes . . .
C2 C1 C6 121.7(2) yes . . .
C1 C2 C3 118.4(2) yes . . .
O1 C3 C2 124.64(19) yes . . .
O1 C3 C4 114.3(2) yes . . .
C2 C3 C4 121.0(2) yes . . .
O2 C4 C3 114.6(2) yes . . .
O2 C4 C5 125.0(2) yes . . .
C3 C4 C5 120.3(2) yes . . .
C4 C5 C6 118.9(2) yes . . .
C1 C6 C5 119.6(2) yes . . .
C1 C6 C7 110.25(19) yes . . .
C5 C6 C7 130.14(19) yes . . .
S1 C7 C6 133.47(17) yes 3_566 . .
S1 C7 C7 112.31(18) yes 3_566 . 3_566
C6 C7 C7 114.22(19) yes . . 3_566
C1 C2 H2 120.777 no . . .
C3 C2 H2 120.785 no . . .
C4 C5 H5 120.540 no . . .
C6 C5 H5 120.536 no . . .
O1 C8 H8A 109.469 no . . .
O1 C8 H8B 109.472 no . . .
O1 C8 H8C 109.471 no . . .
H8A C8 H8B 109.469 no . . .
H8A C8 H8C 109.469 no . . .
H8B C8 H8C 109.477 no . . .
O2 C9 H9A 109.469 no . . .
O2 C9 H9B 109.475 no . . .
O2 C9 H9C 109.471 no . . .
H9A C9 H9B 109.472 no . . .
H9A C9 H9C 109.468 no . . .
H9B C9 H9C 109.474 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 C7 C6 179.43(19) no . . 3_566 3_566
C1 S1 C7 C7 -1.43(14) no . . 3_566 .
C7 S1 C1 C2 -177.75(17) no 3_566 . . .
C7 S1 C1 C6 1.87(14) no 3_566 . . .
C8 O1 C3 C2 -2.9(3) no . . . .
C8 O1 C3 C4 176.94(17) no . . . .
C9 O2 C4 C3 -178.96(19) no . . . .
C9 O2 C4 C5 0.3(3) no . . . .
S1 C1 C2 C3 -179.87(13) no . . . .
S1 C1 C6 C5 178.88(12) no . . . .
S1 C1 C6 C7 -1.8(2) no . . . .
C2 C1 C6 C5 -1.5(3) no . . . .
C2 C1 C6 C7 177.84(17) no . . . .
C6 C1 C2 C3 0.5(3) no . . . .
C1 C2 C3 O1 -179.66(18) no . . . .
C1 C2 C3 C4 0.5(3) no . . . .
O1 C3 C4 O2 -1.1(3) no . . . .
O1 C3 C4 C5 179.59(16) no . . . .
C2 C3 C4 O2 178.76(17) no . . . .
C2 C3 C4 C5 -0.5(3) no . . . .
O2 C4 C5 C6 -179.61(17) no . . . .
C3 C4 C5 C6 -0.4(3) no . . . .
C4 C5 C6 C1 1.4(3) no . . . .
C4 C5 C6 C7 -177.77(18) no . . . .
C1 C6 C7 S1 -178.40(17) no . . . 3_566
C1 C6 C7 C7 0.7(3) no . . . 3_566
C5 C6 C7 S1 0.8(4) no . . . 3_566
C5 C6 C7 C7 179.95(19) no . . . 3_566
S1 C7 C7 S1 180(144808) no 3_566 . 3_566 .
S1 C7 C7 C6 -0.7(3) no 3_566 . 3_566 3_566
C6 C7 C7 S1 0.7(3) no . . 3_566 .
C6 C7 C7 C6 -180(184796) no . . 3_566 3_566

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 C5 3.546(3) no . 3_566
O1 O2 2.549(3) no . .
C1 C4 2.771(4) no . .
C2 C5 2.826(3) no . .
C2 C8 2.821(4) no . .
C3 C6 2.780(4) no . .
C5 C9 2.817(4) no . .
S1 C5 3.580(3) no . 2_545
S1 C6 3.426(3) no . 2_545
O1 C9 3.483(4) no . 2_645
O1 C9 3.451(4) no . 4_564
O2 C9 3.345(4) no . 4_564
C2 C8 3.396(4) no . 4_555
C3 C8 3.507(4) no . 4_555
C5 S1 3.580(3) no . 2_555
C6 S1 3.426(3) no . 2_555
C8 C2 3.396(4) no . 4_554
C8 C3 3.507(4) no . 4_554
C8 C9 3.589(4) no . 2_645
C9 O1 3.483(4) no . 2_655
C9 O1 3.451(4) no . 4_565
C9 O2 3.345(4) no . 4_565
C9 C8 3.589(4) no . 2_655
S1 H2 2.9573 no . .
S1 H5 3.3081 no . 3_566
O1 H2 2.6479 no . .
O2 H5 2.6513 no . .
C1 H5 3.2712 no . .
C2 H8A 2.7418 no . .
C2 H8B 2.7719 no . .
C3 H5 3.2716 no . .
C3 H8A 2.6197 no . .
C3 H8B 2.6181 no . .
C3 H8C 3.1813 no . .
C4 H2 3.2777 no . .
C4 H9A 2.6184 no . .
C4 H9B 2.5969 no . .
C4 H9C 3.1724 no . .
C5 H9A 2.7734 no . .
C5 H9B 2.7291 no . .
C6 H2 3.2731 no . .
C7 H5 2.8262 no . .
C8 H2 2.5386 no . .
C9 H5 2.5361 no . .
H2 H8A 2.3020 no . .
H2 H8B 2.3635 no . .
H2 H8C 3.4915 no . .
H5 H9A 2.3581 no . .
H5 H9B 2.2982 no . .
H5 H9C 3.4885 no . .
S1 H2 3.2859 no . 4_555
S1 H8A 2.9845 no . 3_565
O1 H5 3.4982 no . 4_564
O1 H8C 3.5964 no . 4_555
O1 H9B 3.5486 no . 2_645
O1 H9B 2.5083 no . 4_564
O1 H9C 2.6713 no . 2_645
O2 H5 3.2283 no . 4_564
O2 H8C 3.2268 no . 3_665
O2 H9A 3.1368 no . 3_666
O2 H9A 3.0304 no . 4_564
O2 H9B 2.8356 no . 4_564
C1 H2 3.3016 no . 4_555
C1 H8A 3.3927 no . 4_555
C1 H8B 2.9979 no . 4_555
C2 H8A 3.1825 no . 4_555
C2 H8B 2.9552 no . 4_555
C2 H8C 3.5180 no . 4_555
C3 H5 3.4568 no . 4_564
C3 H8B 2.9834 no . 4_555
C3 H8C 3.3638 no . 4_555
C3 H9B 3.3189 no . 4_564
C3 H9C 3.4331 no . 2_645
C4 H5 3.2937 no . 4_564
C4 H8B 3.0762 no . 4_555
C4 H9B 3.4536 no . 4_564
C5 H8A 3.5629 no . 1_556
C5 H8B 3.1422 no . 4_555
C6 H2 3.4716 no . 4_555
C6 H8A 3.4346 no . 1_556
C6 H8B 3.1112 no . 4_555
C7 H2 3.4335 no . 2_555
C7 H2 3.5360 no . 4_555
C7 H8A 3.1447 no . 1_556
C8 H9A 3.5922 no . 2_645
C8 H9B 3.3038 no . 4_564
C8 H9C 2.8741 no . 2_645
C8 H9C 3.4883 no . 3_665
C9 H8B 3.3865 no . 2_655
C9 H8C 3.3358 no . 2_655
C9 H8C 3.2844 no . 3_665
C9 H9A 3.2900 no . 3_666
C9 H9A 3.3917 no . 4_564
H2 S1 3.2859 no . 4_554
H2 C1 3.3016 no . 4_554
H2 C6 3.4716 no . 4_554
H2 C7 3.4335 no . 2_545
H2 C7 3.5360 no . 4_554
H2 H8A 3.2456 no . 4_555
H2 H8B 3.4402 no . 4_555
H5 O1 3.4982 no . 4_565
H5 O2 3.2283 no . 4_565
H5 C3 3.4568 no . 4_565
H5 C4 3.2937 no . 4_565
H5 H8A 3.3079 no . 1_556
H5 H8C 3.4277 no . 1_556
H5 H9B 3.5631 no . 4_565
H8A S1 2.9845 no . 3_565
H8A C1 3.3927 no . 4_554
H8A C2 3.1825 no . 4_554
H8A C5 3.5629 no . 1_554
H8A C6 3.4346 no . 1_554
H8A C7 3.1447 no . 1_554
H8A H2 3.2456 no . 4_554
H8A H5 3.3079 no . 1_554
H8A H9B 3.5099 no . 4_564
H8B C1 2.9979 no . 4_554
H8B C2 2.9552 no . 4_554
H8B C3 2.9834 no . 4_554
H8B C4 3.0762 no . 4_554
H8B C5 3.1422 no . 4_554
H8B C6 3.1112 no . 4_554
H8B C9 3.3865 no . 2_645
H8B H2 3.4402 no . 4_554
H8B H8C 3.2521 no . 4_555
H8B H9A 3.3208 no . 2_645
H8B H9C 2.6346 no . 2_645
H8C O1 3.5964 no . 4_554
H8C O2 3.2268 no . 3_665
H8C C2 3.5180 no . 4_554
H8C C3 3.3638 no . 4_554
H8C C9 3.3358 no . 2_645
H8C C9 3.2844 no . 3_665
H8C H5 3.4277 no . 1_554
H8C H8B 3.2521 no . 4_554
H8C H9A 3.1914 no . 2_645
H8C H9B 3.4532 no . 2_645
H8C H9B 3.2077 no . 4_564
H8C H9C 2.8429 no . 2_645
H8C H9C 2.5759 no . 3_665
H9A O2 3.1368 no . 3_666
H9A O2 3.0304 no . 4_565
H9A C8 3.5922 no . 2_655
H9A C9 3.2900 no . 3_666
H9A C9 3.3917 no . 4_565
H9A H8B 3.3208 no . 2_655
H9A H8C 3.1914 no . 2_655
H9A H9A 2.7972 no . 3_666
H9A H9B 3.4258 no . 4_565
H9A H9C 3.4479 no . 3_666
H9A H9C 3.1169 no . 4_565
H9B O1 3.5486 no . 2_655
H9B O1 2.5083 no . 4_565
H9B O2 2.8356 no . 4_565
H9B C3 3.3189 no . 4_565
H9B C4 3.4536 no . 4_565
H9B C8 3.3038 no . 4_565
H9B H5 3.5631 no . 4_564
H9B H8A 3.5099 no . 4_565
H9B H8C 3.4532 no . 2_655
H9B H8C 3.2077 no . 4_565
H9B H9A 3.4258 no . 4_564
H9C O1 2.6713 no . 2_655
H9C C3 3.4331 no . 2_655
H9C C8 2.8741 no . 2_655
H9C C8 3.4883 no . 3_665
H9C H8B 2.6346 no . 2_655
H9C H8C 2.8429 no . 2_655
H9C H8C 2.5759 no . 3_665
H9C H9A 3.4479 no . 3_666
H9C H9A 3.1169 no . 4_564

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

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