# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2015

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

data_FO4807
_database_code_depnum_ccdc_archive 'CCDC 1434601'
_audit_update_record             
;
2015-11-02 deposited with the CCDC.
2015-12-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C19 H21 N3 O3 S2'
_chemical_formula_sum            'C19 H21 N3 O3 S2'
_chemical_formula_weight         403.51

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P n a 21'
_symmetry_space_group_name_Hall  'P 2c -2n'

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

_cell_length_a                   22.1463(3)
_cell_length_b                   10.5116(1)
_cell_length_c                   8.1653(1)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     1900.83(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    133(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.096
_exptl_crystal_size_mid          0.086
_exptl_crystal_size_min          0.075
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.410
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             848
_exptl_absorpt_coefficient_mu    0.306
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6921
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'SADABS, Bruker-AXS, 2002'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      133(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'phi- + omega-scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            14865
_diffrn_reflns_av_R_equivalents  0.0189
_diffrn_reflns_av_sigmaI/netI    0.0186
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         2.67
_diffrn_reflns_theta_max         27.48
_reflns_number_total             4347
_reflns_number_gt                4276
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       COLLECT
_computing_cell_refinement       DENZO
_computing_data_reduction        DENZO
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  SHELXL-97

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0357P)²+0.2902P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    refall
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.01(4)
_refine_ls_number_reflns         4347
_refine_ls_number_parameters     328
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0222
_refine_ls_R_factor_gt           0.0217
_refine_ls_wR_factor_ref         0.0593
_refine_ls_wR_factor_gt          0.0588
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_restrained_S_all      1.076
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.071242(13) 0.24551(3) 0.26266(5) 0.01966(7) Uani 1 1 d . . .
S2 S 0.233685(13) 0.79481(3) 0.03101(4) 0.01971(7) Uani 1 1 d . . .
O1 O -0.04529(4) 0.49502(9) 0.12960(14) 0.0263(2) Uani 1 1 d . . .
O2 O 0.29173(5) 0.74285(9) 0.07283(15) 0.0297(2) Uani 1 1 d . . .
O3 O 0.22164(5) 0.82935(11) -0.13625(13) 0.0311(2) Uani 1 1 d . . .
N1 N 0.03096(5) -0.01624(10) 0.31681(15) 0.0221(2) Uani 1 1 d . . .
N2 N -0.04129(5) 0.27814(11) 0.19926(15) 0.0195(2) Uani 1 1 d . . .
N3 N 0.22371(5) 0.92187(10) 0.13988(14) 0.0199(2) Uani 1 1 d . . .
C1 C 0.02033(6) -0.14083(13) 0.33303(18) 0.0250(3) Uani 1 1 d . . .
H1 H 0.0535(9) -0.1928(19) 0.371(3) 0.035(5) Uiso 1 1 d . . .
C2 C -0.03510(7) -0.19693(12) 0.30062(18) 0.0266(3) Uani 1 1 d . . .
H2 H -0.0394(10) -0.284(2) 0.313(3) 0.047(6) Uiso 1 1 d . . .
C3 C -0.08243(6) -0.12065(13) 0.24976(19) 0.0267(3) Uani 1 1 d . . .
H3 H -0.1217(8) -0.1591(17) 0.226(2) 0.030(4) Uiso 1 1 d . . .
C4 C -0.07300(6) 0.00957(13) 0.23508(18) 0.0233(3) Uani 1 1 d . . .
H4 H -0.1059(8) 0.0665(18) 0.199(2) 0.031(4) Uiso 1 1 d . . .
C5 C -0.01558(5) 0.05673(12) 0.26890(15) 0.0185(2) Uani 1 1 d . . .
C6 C -0.00152(6) 0.19188(11) 0.24488(17) 0.0181(2) Uani 1 1 d . . .
C7 C -0.01340(6) 0.39162(12) 0.17492(16) 0.0191(2) Uani 1 1 d . . .
C8 C 0.04869(5) 0.39527(11) 0.19842(16) 0.0181(2) Uani 1 1 d . . .
C9 C 0.09245(5) 0.49604(11) 0.16622(15) 0.0175(2) Uani 1 1 d . . .
C10 C 0.15320(6) 0.48010(12) 0.21146(16) 0.0201(2) Uani 1 1 d . . .
H10 H 0.1651(7) 0.4040(14) 0.270(2) 0.021(4) Uiso 1 1 d . . .
C11 C 0.19638(6) 0.57101(12) 0.17196(17) 0.0202(2) Uani 1 1 d . . .
H11 H 0.2377(7) 0.5571(16) 0.204(2) 0.021(4) Uiso 1 1 d . . .
C12 C 0.17932(5) 0.67986(12) 0.08727(16) 0.0179(2) Uani 1 1 d . . .
C13 C 0.11916(6) 0.69839(11) 0.04305(18) 0.0201(2) Uani 1 1 d . . .
H13 H 0.1071(8) 0.7718(17) -0.019(2) 0.028(4) Uiso 1 1 d . . .
C14 C 0.07613(5) 0.60778(12) 0.08259(17) 0.0210(3) Uani 1 1 d . . .
H14 H 0.0353(8) 0.6215(15) 0.047(2) 0.025(4) Uiso 1 1 d . . .
C15 C -0.10984(6) 0.48140(15) 0.1269(2) 0.0300(3) Uani 1 1 d . . .
H15B H -0.1200(8) 0.4128(18) 0.046(3) 0.037(5) Uiso 1 1 d . . .
H15A H -0.1238(9) 0.4556(19) 0.232(3) 0.041(5) Uiso 1 1 d . . .
H15C H -0.1252(9) 0.563(2) 0.097(2) 0.038(5) Uiso 1 1 d . . .
C16 C 0.24062(6) 0.92127(13) 0.31439(17) 0.0236(3) Uani 1 1 d . . .
H16B H 0.2570(8) 1.0060(18) 0.333(2) 0.027(4) Uiso 1 1 d . . .
H16A H 0.2766(8) 0.8654(18) 0.322(2) 0.035(5) Uiso 1 1 d . . .
C17 C 0.18956(7) 0.88770(16) 0.43026(19) 0.0292(3) Uani 1 1 d . . .
H17C H 0.1601(9) 0.949(2) 0.424(3) 0.040(5) Uiso 1 1 d . . .
H17B H 0.1745(8) 0.8042(19) 0.406(3) 0.035(5) Uiso 1 1 d . . .
H17A H 0.2075(8) 0.8880(16) 0.544(3) 0.031(4) Uiso 1 1 d . . .
C18 C 0.17852(6) 1.01616(13) 0.0868(2) 0.0252(3) Uani 1 1 d . . .
H18B H 0.1592(9) 0.983(2) -0.014(3) 0.043(6) Uiso 1 1 d . . .
H18A H 0.1453(9) 1.0191(18) 0.161(2) 0.037(5) Uiso 1 1 d . . .
C19 C 0.20691(8) 1.14539(13) 0.0636(2) 0.0304(3) Uani 1 1 d . . .
H19C H 0.1780(8) 1.2062(19) 0.031(3) 0.034(5) Uiso 1 1 d . . .
H19B H 0.2195(11) 1.180(3) 0.175(4) 0.068(7) Uiso 1 1 d . . .
H19A H 0.2403(10) 1.149(2) -0.007(3) 0.049(6) Uiso 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C6 1.7133(13) . ?
S1 C8 1.7328(13) . ?
S2 O2 1.4378(11) . ?
S2 O3 1.4381(11) . ?
S2 N3 1.6195(11) . ?
S2 C12 1.7665(13) . ?
O1 C7 1.3480(15) . ?
O1 C15 1.4367(16) . ?
N1 C1 1.3372(17) . ?
N1 C5 1.3431(16) . ?
N2 C6 1.3179(17) . ?
N2 C7 1.3580(16) . ?
N3 C16 1.4734(17) . ?
N3 C18 1.4736(17) . ?
C1 C2 1.387(2) . ?
C1 H1 0.97(2) . ?
C2 C3 1.384(2) . ?
C2 H2 0.92(2) . ?
C3 C4 1.3898(18) . ?
C3 H3 0.978(18) . ?
C4 C5 1.3925(17) . ?
C4 H4 0.986(18) . ?
C5 C6 1.4676(16) . ?
C7 C8 1.3889(17) . ?
C8 C9 1.4596(17) . ?
C9 C10 1.4052(17) . ?
C9 C14 1.4059(17) . ?
C10 C11 1.3899(18) . ?
C10 H10 0.968(16) . ?
C11 C12 1.3893(18) . ?
C11 H11 0.962(16) . ?
C12 C13 1.3942(17) . ?
C13 C14 1.3854(17) . ?
C13 H13 0.962(18) . ?
C14 H14 0.960(17) . ?
C15 H15B 1.00(2) . ?
C15 H15A 0.95(2) . ?
C15 H15C 0.96(2) . ?
C16 C17 1.516(2) . ?
C16 H16B 0.974(19) . ?
C16 H16A 0.991(18) . ?
C17 H17C 0.92(2) . ?
C17 H17B 0.96(2) . ?
C17 H17A 1.01(2) . ?
C18 C19 1.5087(19) . ?
C18 H18B 0.99(2) . ?
C18 H18A 0.95(2) . ?
C19 H19C 0.94(2) . ?
C19 H19B 1.02(3) . ?
C19 H19A 0.94(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C6 S1 C8 90.13(6) . . ?
O2 S2 O3 119.16(7) . . ?
O2 S2 N3 107.76(6) . . ?
O3 S2 N3 106.72(6) . . ?
O2 S2 C12 106.72(6) . . ?
O3 S2 C12 107.05(6) . . ?
N3 S2 C12 109.17(6) . . ?
C7 O1 C15 116.44(10) . . ?
C1 N1 C5 116.94(12) . . ?
C6 N2 C7 109.97(11) . . ?
C16 N3 C18 117.39(12) . . ?
C16 N3 S2 119.51(9) . . ?
C18 N3 S2 119.07(9) . . ?
N1 C1 C2 123.59(13) . . ?
N1 C1 H1 116.8(12) . . ?
C2 C1 H1 119.6(12) . . ?
C3 C2 C1 118.77(12) . . ?
C3 C2 H2 121.8(13) . . ?
C1 C2 H2 119.4(13) . . ?
C2 C3 C4 118.87(12) . . ?
C2 C3 H3 119.6(10) . . ?
C4 C3 H3 121.5(10) . . ?
C3 C4 C5 118.08(12) . . ?
C3 C4 H4 120.8(10) . . ?
C5 C4 H4 121.1(10) . . ?
N1 C5 C4 123.73(12) . . ?
N1 C5 C6 115.40(11) . . ?
C4 C5 C6 120.79(11) . . ?
N2 C6 C5 124.19(11) . . ?
N2 C6 S1 115.23(9) . . ?
C5 C6 S1 120.45(9) . . ?
O1 C7 N2 120.66(11) . . ?
O1 C7 C8 122.31(11) . . ?
N2 C7 C8 117.03(11) . . ?
C7 C8 C9 130.73(12) . . ?
C7 C8 S1 107.58(9) . . ?
C9 C8 S1 121.50(9) . . ?
C10 C9 C14 118.26(11) . . ?
C10 C9 C8 120.12(11) . . ?
C14 C9 C8 121.54(11) . . ?
C11 C10 C9 121.05(12) . . ?
C11 C10 H10 119.7(9) . . ?
C9 C10 H10 119.2(9) . . ?
C12 C11 C10 119.65(12) . . ?
C12 C11 H11 121.2(10) . . ?
C10 C11 H11 119.1(10) . . ?
C11 C12 C13 120.26(11) . . ?
C11 C12 S2 120.49(9) . . ?
C13 C12 S2 119.24(10) . . ?
C14 C13 C12 120.06(12) . . ?
C14 C13 H13 119.0(11) . . ?
C12 C13 H13 120.9(11) . . ?
C13 C14 C9 120.72(11) . . ?
C13 C14 H14 118.3(10) . . ?
C9 C14 H14 120.9(10) . . ?
O1 C15 H15B 107.8(11) . . ?
O1 C15 H15A 109.8(12) . . ?
H15B C15 H15A 108.3(17) . . ?
O1 C15 H15C 105.5(12) . . ?
H15B C15 H15C 113.7(17) . . ?
H15A C15 H15C 111.6(17) . . ?
N3 C16 C17 114.51(11) . . ?
N3 C16 H16B 104.1(11) . . ?
C17 C16 H16B 113.1(11) . . ?
N3 C16 H16A 105.7(11) . . ?
C17 C16 H16A 114.8(11) . . ?
H16B C16 H16A 103.4(15) . . ?
C16 C17 H17C 109.5(13) . . ?
C16 C17 H17B 110.0(12) . . ?
H17C C17 H17B 112.6(16) . . ?
C16 C17 H17A 106.3(10) . . ?
H17C C17 H17A 109.0(16) . . ?
H17B C17 H17A 109.4(16) . . ?
N3 C18 C19 111.07(12) . . ?
N3 C18 H18B 107.4(12) . . ?
C19 C18 H18B 113.2(12) . . ?
N3 C18 H18A 111.1(12) . . ?
C19 C18 H18A 111.8(12) . . ?
H18B C18 H18A 101.9(16) . . ?
C18 C19 H19C 111.2(11) . . ?
C18 C19 H19B 108.6(16) . . ?
H19C C19 H19B 101.3(19) . . ?
C18 C19 H19A 116.5(13) . . ?
H19C C19 H19A 109.6(19) . . ?
H19B C19 H19A 108.5(19) . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.206
_refine_diff_density_min         -0.188
_refine_diff_density_rms         0.034
####################################################################### 
# 
# 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_FO5778
_database_code_depnum_ccdc_archive 'CCDC 1434602'
_audit_update_record             
;
2015-11-02 deposited with the CCDC.
2015-12-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C20 H22 N4 O5 S2'
_chemical_formula_sum            'C20 H22 N4 O5 S2'
_chemical_formula_weight         462.54

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'

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

_cell_length_a                   7.0339(1)
_cell_length_b                   12.5011(3)
_cell_length_c                   12.5338(3)
_cell_angle_alpha                76.065(1)
_cell_angle_beta                 89.022(1)
_cell_angle_gamma                75.506(1)
_cell_volume                     1034.54(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    133(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       prism
_exptl_crystal_colour            light_yellow
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.128
_exptl_crystal_size_min          0.106
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.485
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             484
_exptl_absorpt_coefficient_mu    0.299
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7186
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'SADABS, Bruker-AXS, 2002'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      133(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'phi- + omega-scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            6495
_diffrn_reflns_av_R_equivalents  0.0129
_diffrn_reflns_av_sigmaI/netI    0.0242
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         1.74
_diffrn_reflns_theta_max         27.50
_reflns_number_total             4710
_reflns_number_gt                4448
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       COLLECT
_computing_cell_refinement       DENZO
_computing_data_reduction        DENZO
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  SHELXL-97

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0314P)²+0.6877P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    refall
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4710
_refine_ls_number_parameters     368
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0339
_refine_ls_R_factor_gt           0.0316
_refine_ls_wR_factor_ref         0.0817
_refine_ls_wR_factor_gt          0.0794
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_restrained_S_all      1.067
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.70562(5) 0.54899(3) 0.62513(2) 0.01473(8) Uani 1 1 d . . .
S2 S 0.44755(5) 0.19517(3) 1.10931(3) 0.01727(9) Uani 1 1 d . . .
O1 O 0.49462(17) 0.25595(9) 1.18479(8) 0.0266(2) Uani 1 1 d . . .
O2 O 0.51720(15) 0.07333(8) 1.13197(8) 0.0223(2) Uani 1 1 d . . .
O3 O 0.72206(15) 0.25811(8) 0.57037(8) 0.0191(2) Uani 1 1 d . . .
O4 O 0.82180(16) 0.04975(8) 0.41693(8) 0.0223(2) Uani 1 1 d . . .
O5 O 0.69814(15) 0.05691(8) 0.58326(8) 0.0195(2) Uani 1 1 d . . .
N1 N 0.76122(16) 0.43693(9) 0.47506(9) 0.0156(2) Uani 1 1 d . . .
N2 N 0.20972(17) 0.22486(10) 1.09695(10) 0.0201(2) Uani 1 1 d . . .
N3 N 0.85193(17) 0.70368(10) 0.21854(9) 0.0191(2) Uani 1 1 d . . .
N4 N 0.76652(18) 0.73262(10) 0.43218(10) 0.0198(2) Uani 1 1 d . . .
C1 C 0.75447(18) 0.53713(11) 0.49270(10) 0.0148(2) Uani 1 1 d . . .
C2 C 0.72611(18) 0.36589(11) 0.56895(11) 0.0148(2) Uani 1 1 d . . .
C3 C 0.69090(18) 0.40845(10) 0.66166(10) 0.0144(2) Uani 1 1 d . . .
C4 C 0.64285(18) 0.35356(11) 0.77168(11) 0.0151(2) Uani 1 1 d . . .
C5 C 0.5900(2) 0.41709(12) 0.85079(12) 0.0210(3) Uani 1 1 d . . .
H5 H 0.587(3) 0.4961(17) 0.8341(16) 0.030(5) Uiso 1 1 d . . .
C6 C 0.5373(2) 0.36722(12) 0.95413(12) 0.0225(3) Uani 1 1 d . . .
H6 H 0.503(3) 0.4102(17) 1.0066(17) 0.034(5) Uiso 1 1 d . . .
C7 C 0.53429(19) 0.25304(11) 0.98061(11) 0.0164(2) Uani 1 1 d . . .
C8 C 0.5890(2) 0.18798(11) 0.90437(11) 0.0177(3) Uani 1 1 d . . .
H8 H 0.586(3) 0.1101(16) 0.9219(15) 0.028(5) Uiso 1 1 d . . .
C9 C 0.6438(2) 0.23766(11) 0.80114(11) 0.0179(3) Uani 1 1 d . . .
H9 H 0.679(3) 0.1930(15) 0.7499(15) 0.025(4) Uiso 1 1 d . . .
C10 C 0.0984(2) 0.34485(13) 1.08109(15) 0.0283(3) Uani 1 1 d . . .
H10B H 0.189(3) 0.3883(19) 1.0929(18) 0.046(6) Uiso 1 1 d . . .
H10A H 0.048(3) 0.3731(19) 1.0056(19) 0.045(6) Uiso 1 1 d . . .
C11 C -0.0652(3) 0.35922(15) 1.15928(15) 0.0310(3) Uani 1 1 d . . .
H11C H -0.139(3) 0.4407(19) 1.1442(17) 0.039(5) Uiso 1 1 d . . .
H11B H -0.016(3) 0.335(2) 1.232(2) 0.050(6) Uiso 1 1 d . . .
H11A H -0.159(3) 0.314(2) 1.1488(19) 0.050(6) Uiso 1 1 d . . .
C12 C 0.1188(2) 0.15159(13) 1.04863(12) 0.0214(3) Uani 1 1 d . . .
H12B H 0.215(3) 0.1093(16) 1.0095(15) 0.029(5) Uiso 1 1 d . . .
H12A H 0.012(3) 0.2016(16) 0.9956(16) 0.028(5) Uiso 1 1 d . . .
C13 C 0.0362(2) 0.06943(13) 1.13491(13) 0.0258(3) Uani 1 1 d . . .
H13C H 0.141(3) 0.0162(16) 1.1858(16) 0.030(5) Uiso 1 1 d . . .
H13B H -0.065(3) 0.1105(17) 1.1770(17) 0.036(5) Uiso 1 1 d . . .
H13A H -0.030(3) 0.0260(18) 1.0982(18) 0.040(6) Uiso 1 1 d . . .
C14 C 0.7719(2) 0.22263(11) 0.47114(11) 0.0185(3) Uani 1 1 d . . .
H14B H 0.678(3) 0.2673(15) 0.4121(15) 0.024(4) Uiso 1 1 d . . .
H14A H 0.904(3) 0.2305(15) 0.4516(15) 0.024(4) Uiso 1 1 d . . .
C15 C 0.76782(19) 0.09963(11) 0.48752(11) 0.0164(3) Uani 1 1 d . . .
C16 C 0.6955(2) -0.06210(12) 0.60542(12) 0.0228(3) Uani 1 1 d . . .
H16B H 0.600(3) -0.0701(17) 0.6590(17) 0.035(5) Uiso 1 1 d . . .
H16C H 0.826(3) -0.1064(18) 0.6328(17) 0.037(5) Uiso 1 1 d . . .
H16A H 0.658(3) -0.0820(17) 0.5420(18) 0.038(5) Uiso 1 1 d . . .
C17 C 0.78285(18) 0.63277(11) 0.40617(10) 0.0147(2) Uani 1 1 d . . .
C18 C 0.82486(19) 0.61890(11) 0.30033(11) 0.0162(2) Uani 1 1 d . . .
H18 H 0.835(3) 0.5477(15) 0.2837(14) 0.021(4) Uiso 1 1 d . . .
C19 C 0.8333(2) 0.80329(12) 0.24466(11) 0.0211(3) Uani 1 1 d . . .
H19 H 0.848(3) 0.8676(16) 0.1884(15) 0.025(4) Uiso 1 1 d . . .
C20 C 0.7912(2) 0.81782(12) 0.34967(12) 0.0229(3) Uani 1 1 d . . .
H20 H 0.781(3) 0.8877(16) 0.3676(15) 0.026(5) Uiso 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C1 1.7230(13) . ?
S1 C3 1.7347(13) . ?
S2 O2 1.4365(10) . ?
S2 O1 1.4369(11) . ?
S2 N2 1.6220(12) . ?
S2 C7 1.7672(13) . ?
O3 C2 1.3506(15) . ?
O3 C14 1.4281(15) . ?
O4 C15 1.2048(16) . ?
O5 C15 1.3295(16) . ?
O5 C16 1.4510(16) . ?
N1 C1 1.3128(17) . ?
N1 C2 1.3531(17) . ?
N2 C10 1.4753(18) . ?
N2 C12 1.4794(18) . ?
N3 C18 1.3347(17) . ?
N3 C19 1.3373(18) . ?
N4 C20 1.3378(18) . ?
N4 C17 1.3418(17) . ?
C1 C17 1.4606(18) . ?
C2 C3 1.3844(17) . ?
C3 C4 1.4598(18) . ?
C4 C5 1.4040(18) . ?
C4 C9 1.4046(18) . ?
C5 C6 1.384(2) . ?
C5 H5 0.954(19) . ?
C6 C7 1.3909(19) . ?
C6 H6 0.94(2) . ?
C7 C8 1.3885(18) . ?
C8 C9 1.3872(19) . ?
C8 H8 0.951(19) . ?
C9 H9 0.940(18) . ?
C10 C11 1.503(2) . ?
C10 H10B 0.97(2) . ?
C10 H10A 0.96(2) . ?
C11 H11C 0.99(2) . ?
C11 H11B 0.93(2) . ?
C11 H11A 1.00(2) . ?
C12 C13 1.518(2) . ?
C12 H12B 0.957(19) . ?
C12 H12A 0.988(19) . ?
C13 H13C 0.98(2) . ?
C13 H13B 0.99(2) . ?
C13 H13A 0.99(2) . ?
C14 C15 1.5090(18) . ?
C14 H14B 0.963(18) . ?
C14 H14A 0.980(18) . ?
C16 H16B 0.95(2) . ?
C16 H16C 0.96(2) . ?
C16 H16A 0.95(2) . ?
C17 C18 1.3960(18) . ?
C18 H18 0.947(18) . ?
C19 C20 1.389(2) . ?
C19 H19 0.959(19) . ?
C20 H20 0.939(19) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 S1 C3 89.82(6) . . ?
O2 S2 O1 120.41(7) . . ?
O2 S2 N2 106.79(6) . . ?
O1 S2 N2 106.89(7) . . ?
O2 S2 C7 107.77(6) . . ?
O1 S2 C7 106.66(6) . . ?
N2 S2 C7 107.78(6) . . ?
C2 O3 C14 116.24(10) . . ?
C15 O5 C16 116.26(11) . . ?
C1 N1 C2 109.79(11) . . ?
C10 N2 C12 116.62(12) . . ?
C10 N2 S2 118.20(10) . . ?
C12 N2 S2 118.55(9) . . ?
C18 N3 C19 115.32(12) . . ?
C20 N4 C17 115.46(12) . . ?
N1 C1 C17 122.66(12) . . ?
N1 C1 S1 115.27(10) . . ?
C17 C1 S1 122.06(10) . . ?
O3 C2 N1 120.51(11) . . ?
O3 C2 C3 121.78(11) . . ?
N1 C2 C3 117.70(11) . . ?
C2 C3 C4 129.69(12) . . ?
C2 C3 S1 107.42(9) . . ?
C4 C3 S1 122.86(9) . . ?
C5 C4 C9 118.09(12) . . ?
C5 C4 C3 120.17(12) . . ?
C9 C4 C3 121.73(12) . . ?
C6 C5 C4 120.84(13) . . ?
C6 C5 H5 118.4(12) . . ?
C4 C5 H5 120.7(12) . . ?
C5 C6 C7 120.11(13) . . ?
C5 C6 H6 120.2(12) . . ?
C7 C6 H6 119.7(12) . . ?
C8 C7 C6 120.10(12) . . ?
C8 C7 S2 120.96(10) . . ?
C6 C7 S2 118.85(10) . . ?
C9 C8 C7 119.78(12) . . ?
C9 C8 H8 119.9(11) . . ?
C7 C8 H8 120.3(11) . . ?
C8 C9 C4 121.04(12) . . ?
C8 C9 H9 119.0(11) . . ?
C4 C9 H9 120.0(11) . . ?
N2 C10 C11 112.39(13) . . ?
N2 C10 H10B 108.0(13) . . ?
C11 C10 H10B 109.1(13) . . ?
N2 C10 H10A 108.3(13) . . ?
C11 C10 H10A 111.0(13) . . ?
H10B C10 H10A 107.8(19) . . ?
C10 C11 H11C 109.7(12) . . ?
C10 C11 H11B 110.9(15) . . ?
H11C C11 H11B 109.4(18) . . ?
C10 C11 H11A 109.9(13) . . ?
H11C C11 H11A 108.3(18) . . ?
H11B C11 H11A 109(2) . . ?
N2 C12 C13 112.54(12) . . ?
N2 C12 H12B 109.0(11) . . ?
C13 C12 H12B 109.2(11) . . ?
N2 C12 H12A 108.0(11) . . ?
C13 C12 H12A 109.6(11) . . ?
H12B C12 H12A 108.4(15) . . ?
C12 C13 H13C 110.8(11) . . ?
C12 C13 H13B 111.5(12) . . ?
H13C C13 H13B 109.6(16) . . ?
C12 C13 H13A 109.4(13) . . ?
H13C C13 H13A 109.2(16) . . ?
H13B C13 H13A 106.3(17) . . ?
O3 C14 C15 109.67(11) . . ?
O3 C14 H14B 110.6(11) . . ?
C15 C14 H14B 107.7(11) . . ?
O3 C14 H14A 109.5(10) . . ?
C15 C14 H14A 109.2(10) . . ?
H14B C14 H14A 110.0(15) . . ?
O4 C15 O5 125.94(12) . . ?
O4 C15 C14 120.52(12) . . ?
O5 C15 C14 113.53(11) . . ?
O5 C16 H16B 104.6(12) . . ?
O5 C16 H16C 106.9(12) . . ?
H16B C16 H16C 112.6(17) . . ?
O5 C16 H16A 112.2(12) . . ?
H16B C16 H16A 109.6(17) . . ?
H16C C16 H16A 110.8(17) . . ?
N4 C17 C18 122.04(12) . . ?
N4 C17 C1 117.83(11) . . ?
C18 C17 C1 120.13(12) . . ?
N3 C18 C17 122.35(12) . . ?
N3 C18 H18 117.1(11) . . ?
C17 C18 H18 120.6(11) . . ?
N3 C19 C20 122.65(13) . . ?
N3 C19 H19 118.7(11) . . ?
C20 C19 H19 118.6(11) . . ?
N4 C20 C19 122.16(13) . . ?
N4 C20 H20 115.8(12) . . ?
C19 C20 H20 122.0(12) . . ?

_diffrn_measured_fraction_theta_max 0.990
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.990
_refine_diff_density_max         0.421
_refine_diff_density_min         -0.373
_refine_diff_density_rms         0.048
