# Supplementary Material (ESI) for Journal of Materials Chemistry
# This journal is (C) The Royal Society of Chemistry 2006


data_global
_journal_name_full               J.Mater.Chem.

_journal_coden_Cambridge         1145

_publ_contact_author_name        'W.G. Skene'
_publ_contact_author_address     
;
Department of Chemistry
University of Montreal
CP 6128
Succ Centre-Ville
Montreal
Quebec
H3C 3J7
CANADA
;

_publ_contact_author_email       W.SKENE@UMONTREAL.CA

_publ_section_title              
;
Photophysical, Crystallographic, and Electrochemical
Characterization of Novel Conjugated Thiopheno
Azomethines,Photophysical, Crystallographic, and Electrochemical
Characterization of Novel Conjugated Thiopheno Azomethines
;
loop_
_publ_author_name
'W.G. Skene'
'Marie Bourgeaux'
'Sergio Andres Perez Guarin'

# Attachment 'SKENE2.CIF'

data_skene2
_database_code_depnum_ccdc_archive 'CCDC 620837'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C20 H18 N2 O4 S3'
_chemical_formula_weight         446.54
_chemical_compound_source        'Synthesized by the authors. See text'

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   Pbcn
_symmetry_space_group_name_hall  '-P 2n 2ab'

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

_cell_length_a                   17.039(5)
_cell_length_b                   18.642(8)
_cell_length_c                   13.690(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     4349(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    25
_cell_measurement_theta_min      20.00
_cell_measurement_theta_max      25.00

_exptl_crystal_description       block
_exptl_crystal_colour            Colourless
_exptl_crystal_size_max          0.88
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.14
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.364
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1856
_exptl_absorpt_coefficient_mu    3.363
_exptl_absorpt_correction_Type   gaussian
_exptl_absorpt_correction_T_min  0.1600
_exptl_absorpt_correction_T_max  0.6500
_exptl_absorpt_process_details   'Gaussian from crystal shape'

_exptl_special_details           
;
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'Sealed Tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  Enraf-Nonius-CAD4
_diffrn_measurement_method       \w
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         4
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  60
_diffrn_standards_decay_%        -0.07
_diffrn_reflns_number            32236
_diffrn_reflns_av_R_equivalents  0.091
_diffrn_reflns_av_sigmaI/netI    0.0719
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.51
_diffrn_reflns_theta_max         69.99
_reflns_number_total             4130
_reflns_number_gt                1708
_reflns_threshold_expression     I>2\s(I)

_computing_data_collection       'CAD4 Program (Nonius 1989)'
_computing_cell_refinement       'CAD4 Program (Nonius 1989)'
_computing_data_reduction        'Local Program'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXTL (Bruker, 1997)'
_computing_publication_material  'UdMX (local program)'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ 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/[\s^2^(Fo^2^)+(0.0393P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.00088(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_number_reflns         4130
_refine_ls_number_parameters     265
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1033
_refine_ls_R_factor_gt           0.0397
_refine_ls_wR_factor_ref         0.1019
_refine_ls_wR_factor_gt          0.0866
_refine_ls_goodness_of_fit_ref   0.705
_refine_ls_restrained_S_all      0.705
_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 -0.03112(4) 0.11394(4) 0.61841(6) 0.0663(2) Uani 1 1 d . . .
S2 S 0.00946(5) 0.41295(5) 0.60390(8) 0.0939(4) Uani 1 1 d . . .
S3 S -0.01207(6) -0.19016(5) 0.61943(7) 0.0921(3) Uani 1 1 d . . .
O1 O 0.19636(13) 0.23868(14) 0.7009(2) 0.1193(11) Uani 1 1 d . . .
O2 O 0.24764(13) 0.15496(11) 0.60471(18) 0.0897(8) Uani 1 1 d . . .
O3 O 0.21395(13) 0.01781(13) 0.7284(2) 0.0976(9) Uani 1 1 d . . .
O4 O 0.19314(13) -0.02058(13) 0.57609(18) 0.0941(8) Uani 1 1 d . . .
N1 N 0.03059(14) 0.25080(13) 0.62649(18) 0.0645(7) Uani 1 1 d . . .
N2 N 0.01734(15) -0.02828(13) 0.62570(18) 0.0645(7) Uani 1 1 d . . .
C1 C 0.04333(16) 0.17706(15) 0.6311(2) 0.0600(8) Uani 1 1 d . . .
C2 C 0.11543(17) 0.14554(16) 0.6393(2) 0.0606(8) Uani 1 1 d . . .
C3 C 0.11124(17) 0.06921(16) 0.6354(2) 0.0599(8) Uani 1 1 d . . .
C4 C 0.03618(17) 0.04376(15) 0.6258(2) 0.0603(8) Uani 1 1 d . . .
C5 C -0.03880(19) 0.27508(16) 0.6431(2) 0.0663(9) Uani 1 1 d . . .
H5 H -0.0786 0.2427 0.6581 0.080 Uiso 1 1 calc R . .
C6 C -0.05721(17) 0.35013(15) 0.6393(2) 0.0656(9) Uani 1 1 d . . .
C7 C -0.12728(19) 0.38082(17) 0.6648(3) 0.0794(11) Uani 1 1 d . . .
H7 H -0.1707 0.3551 0.6863 0.095 Uiso 1 1 calc R . .
C8 C -0.1258(2) 0.45597(18) 0.6548(3) 0.0953(12) Uani 1 1 d . . .
H8 H -0.1682 0.4856 0.6690 0.114 Uiso 1 1 calc R . .
C9 C -0.0561(2) 0.48020(17) 0.6223(3) 0.0995(13) Uani 1 1 d . . .
H9 H -0.0451 0.5284 0.6113 0.119 Uiso 1 1 calc R . .
C10 C -0.05460(19) -0.04741(16) 0.6271(2) 0.0708(9) Uani 1 1 d . . .
H10 H -0.0931 -0.0121 0.6287 0.085 Uiso 1 1 calc R . .
C11 C -0.07850(19) -0.12169(16) 0.6263(2) 0.0708(9) Uani 1 1 d . . .
C12 C -0.1548(2) -0.14603(18) 0.6301(3) 0.0952(13) Uani 1 1 d . . .
H12 H -0.1988 -0.1166 0.6346 0.114 Uiso 1 1 calc R . .
C13 C -0.1571(3) -0.2212(2) 0.6264(3) 0.1183(16) Uani 1 1 d . . .
H13 H -0.2035 -0.2474 0.6282 0.142 Uiso 1 1 calc R . .
C14 C -0.0856(3) -0.2516(2) 0.6201(3) 0.1042(14) Uani 1 1 d . . .
H14 H -0.0773 -0.3008 0.6165 0.125 Uiso 1 1 calc R . .
C15 C 0.18902(19) 0.18584(18) 0.6527(3) 0.0742(10) Uani 1 1 d . . .
C16 C 0.32583(19) 0.18323(19) 0.6171(3) 0.1141(15) Uani 1 1 d . . .
H16A H 0.3426 0.2064 0.5572 0.137 Uiso 1 1 calc R . .
H16B H 0.3258 0.2188 0.6688 0.137 Uiso 1 1 calc R . .
C17 C 0.3795(2) 0.1265(2) 0.6413(4) 0.161(2) Uani 1 1 d . . .
H17A H 0.3670 0.1080 0.7048 0.242 Uiso 1 1 calc R . .
H17B H 0.4321 0.1449 0.6413 0.242 Uiso 1 1 calc R . .
H17C H 0.3751 0.0889 0.5938 0.242 Uiso 1 1 calc R . .
C18 C 0.17894(19) 0.01972(18) 0.6536(3) 0.0706(10) Uani 1 1 d . . .
C19 C 0.2535(2) -0.0759(2) 0.5902(4) 0.1399(19) Uani 1 1 d . . .
H19A H 0.3040 -0.0535 0.6019 0.168 Uiso 1 1 calc R . .
H19B H 0.2405 -0.1052 0.6465 0.168 Uiso 1 1 calc R . .
C20 C 0.2573(3) -0.1190(2) 0.5059(4) 0.176(2) Uani 1 1 d . . .
H20A H 0.2095 -0.1459 0.4996 0.264 Uiso 1 1 calc R . .
H20B H 0.3008 -0.1514 0.5112 0.264 Uiso 1 1 calc R . .
H20C H 0.2641 -0.0891 0.4495 0.264 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
S1 0.0555(4) 0.0629(4) 0.0806(6) -0.0019(5) -0.0021(5) 0.0016(4)
S2 0.0785(6) 0.0734(5) 0.1299(10) 0.0105(6) 0.0199(6) -0.0023(5)
S3 0.1064(7) 0.0720(6) 0.0978(8) 0.0034(6) 0.0002(6) -0.0004(5)
O1 0.0655(15) 0.103(2) 0.190(3) -0.072(2) 0.0082(17) -0.0103(14)
O2 0.0534(12) 0.0884(17) 0.127(2) -0.0276(15) 0.0145(15) -0.0026(12)
O3 0.0866(18) 0.1010(18) 0.105(2) -0.0073(17) -0.0264(16) 0.0240(15)
O4 0.0810(16) 0.0825(17) 0.119(2) -0.0269(16) -0.0041(15) 0.0247(13)
N1 0.0620(16) 0.0604(15) 0.071(2) -0.0032(14) 0.0018(15) 0.0051(13)
N2 0.0659(16) 0.0611(15) 0.0666(18) -0.0040(15) -0.0012(15) -0.0035(12)
C1 0.0559(18) 0.0596(18) 0.065(2) -0.0052(17) 0.0030(16) 0.0012(15)
C2 0.0535(18) 0.0612(19) 0.067(2) -0.0071(17) 0.0006(17) 0.0004(15)
C3 0.0560(18) 0.0621(19) 0.062(2) -0.0068(17) 0.0022(16) 0.0047(14)
C4 0.0614(18) 0.0586(18) 0.061(2) -0.0043(17) 0.0006(17) 0.0037(15)
C5 0.063(2) 0.066(2) 0.070(2) 0.0035(17) -0.0005(19) -0.0013(16)
C6 0.0551(18) 0.0609(19) 0.081(3) 0.0056(18) 0.0021(17) 0.0046(15)
C7 0.066(2) 0.065(2) 0.107(3) 0.011(2) 0.008(2) 0.0065(18)
C8 0.093(3) 0.072(3) 0.120(3) 0.010(2) 0.019(3) 0.026(2)
C9 0.107(3) 0.057(2) 0.135(4) 0.009(2) 0.023(3) 0.011(2)
C10 0.071(2) 0.065(2) 0.076(3) -0.0055(19) 0.003(2) 0.0011(17)
C11 0.079(2) 0.061(2) 0.073(2) -0.0028(19) 0.005(2) -0.0056(17)
C12 0.080(2) 0.075(2) 0.130(4) -0.020(3) 0.010(3) -0.021(2)
C13 0.109(3) 0.101(3) 0.144(4) -0.018(3) 0.026(3) -0.036(3)
C14 0.150(4) 0.067(2) 0.096(3) -0.004(2) 0.013(3) -0.032(3)
C15 0.058(2) 0.065(2) 0.100(3) -0.012(2) 0.007(2) 0.0016(17)
C16 0.057(2) 0.108(3) 0.177(5) -0.027(3) 0.016(3) -0.013(2)
C17 0.075(3) 0.113(4) 0.296(7) -0.001(4) -0.032(4) 0.006(3)
C18 0.061(2) 0.061(2) 0.089(3) -0.004(2) -0.001(2) 0.0020(17)
C19 0.110(3) 0.125(4) 0.185(5) -0.047(4) -0.023(3) 0.069(3)
C20 0.181(5) 0.120(4) 0.226(7) -0.060(4) -0.007(5) 0.067(4)

_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_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
S1 C1 . . 1.739(3) Y
S1 C4 . . 1.743(3) Y
S2 C9 . . 1.698(3) Y
S2 C6 . . 1.702(3) Y
S3 C14 . . 1.697(4) Y
S3 C11 . . 1.709(3) Y
O1 C15 . . 1.192(3) Y
O2 C15 . . 1.327(3) Y
O2 C16 . . 1.443(3) Y
O3 C18 . . 1.187(4) Y
O4 C18 . . 1.322(4) Y
O4 C19 . . 1.469(4) Y
N1 C5 . . 1.286(3) Y
N1 C1 . . 1.393(3) Y
N2 C10 . . 1.277(3) Y
N2 C4 . . 1.381(3) Y
C1 C2 . . 1.367(4) Y
C2 C3 . . 1.426(4) Y
C2 C15 . . 1.473(4) Y
C3 C4 . . 1.371(4) Y
C3 C18 . . 1.498(4) Y
C5 C6 . . 1.435(4) Y
C5 H5 . . 0.93 ?
C6 C7 . . 1.369(4) Y
C7 C8 . . 1.408(4) Y
C7 H7 . . 0.93 ?
C8 C9 . . 1.346(4) Y
C8 H8 . . 0.93 ?
C9 H9 . . 0.93 ?
C10 C11 . . 1.443(4) Y
C10 H10 . . 0.93 ?
C11 C12 . . 1.378(4) Y
C12 C13 . . 1.402(5) Y
C12 H12 . . 0.93 ?
C13 C14 . . 1.348(5) Y
C13 H13 . . 0.93 ?
C14 H14 . . 0.93 ?
C16 C17 . . 1.436(4) Y
C16 H16a . . 0.97 ?
C16 H16b . . 0.97 ?
C17 H17a . . 0.96 ?
C17 H17b . . 0.96 ?
C17 H17c . . 0.96 ?
C19 C20 . . 1.408(5) Y
C19 H19a . . 0.97 ?
C19 H19b . . 0.97 ?
C20 H20a . . 0.96 ?
C20 H20b . . 0.96 ?
C20 H20c . . 0.96 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C1 S1 C4 . . . 91.28(14) Y
C9 S2 C6 . . . 91.53(16) Y
C14 S3 C11 . . . 90.9(2) Y
C15 O2 C16 . . . 118.6(3) Y
C18 O4 C19 . . . 114.9(3) Y
C5 N1 C1 . . . 118.9(3) Y
C10 N2 C4 . . . 119.7(3) Y
C2 C1 N1 . . . 124.6(3) Y
C2 C1 S1 . . . 111.9(2) Y
N1 C1 S1 . . . 123.3(2) Y
C1 C2 C3 . . . 112.4(3) Y
C1 C2 C15 . . . 123.8(3) Y
C3 C2 C15 . . . 123.8(3) Y
C4 C3 C2 . . . 113.3(3) Y
C4 C3 C18 . . . 121.4(3) Y
C2 C3 C18 . . . 124.8(3) Y
C3 C4 N2 . . . 123.6(3) Y
C3 C4 S1 . . . 111.1(2) Y
N2 C4 S1 . . . 125.3(2) Y
N1 C5 C6 . . . 122.5(3) Y
N1 C5 H5 . . . 118.7 ?
C6 C5 H5 . . . 118.7 ?
C7 C6 C5 . . . 126.1(3) Y
C7 C6 S2 . . . 111.5(2) Y
C5 C6 S2 . . . 122.4(2) Y
C6 C7 C8 . . . 112.0(3) Y
C6 C7 H7 . . . 124 ?
C8 C7 H7 . . . 124 ?
C9 C8 C7 . . . 112.5(3) Y
C9 C8 H8 . . . 123.8 ?
C7 C8 H8 . . . 123.8 ?
C8 C9 S2 . . . 112.4(3) Y
C8 C9 H9 . . . 123.8 ?
S2 C9 H9 . . . 123.8 ?
N2 C10 C11 . . . 122.6(3) Y
N2 C10 H10 . . . 118.7 ?
C11 C10 H10 . . . 118.7 ?
C12 C11 C10 . . . 125.6(3) Y
C12 C11 S3 . . . 112.4(3) Y
C10 C11 S3 . . . 122.0(2) Y
C11 C12 C13 . . . 110.7(4) Y
C11 C12 H12 . . . 124.6 ?
C13 C12 H12 . . . 124.6 ?
C14 C13 C12 . . . 113.4(4) Y
C14 C13 H13 . . . 123.3 ?
C12 C13 H13 . . . 123.3 ?
C13 C14 S3 . . . 112.6(3) Y
C13 C14 H14 . . . 123.7 ?
S3 C14 H14 . . . 123.7 ?
O1 C15 O2 . . . 123.6(3) Y
O1 C15 C2 . . . 125.4(3) Y
O2 C15 C2 . . . 111.0(3) Y
C17 C16 O2 . . . 110.2(3) Y
C17 C16 H16A . . . 109.6 ?
O2 C16 H16A . . . 109.6 ?
C17 C16 H16B . . . 109.6 ?
O2 C16 H16B . . . 109.6 ?
H16A C16 H16B . . . 108.1 ?
C16 C17 H17A . . . 109.5 ?
C16 C17 H17B . . . 109.5 ?
H17A C17 H17B . . . 109.5 ?
C16 C17 H17C . . . 109.5 ?
H17A C17 H17C . . . 109.5 ?
H17B C17 H17C . . . 109.5 ?
O3 C18 O4 . . . 125.7(3) Y
O3 C18 C3 . . . 123.3(4) Y
O4 C18 C3 . . . 111.0(3) Y
C20 C19 O4 . . . 109.0(4) Y
C20 C19 H19A . . . 109.9 ?
O4 C19 H19A . . . 109.9 ?
C20 C19 H19B . . . 109.9 ?
O4 C19 H19B . . . 109.9 ?
H19A C19 H19B . . . 108.3 ?
C19 C20 H20A . . . 109.5 ?
C19 C20 H20B . . . 109.5 ?
H20A C20 H20B . . . 109.5 ?
C19 C20 H20C . . . 109.5 ?
H20A C20 H20C . . . 109.5 ?
H20B C20 H20C . . . 109.5 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C5 N1 C1 C2 . . . . -163.0(3) Y
C5 N1 C1 S1 . . . . 21.7(4) Y
C4 S1 C1 C2 . . . . 0.7(3) Y
C4 S1 C1 N1 . . . . 176.5(3) Y
N1 C1 C2 C3 . . . . -175.8(3) Y
S1 C1 C2 C3 . . . . 0.0(4) Y
N1 C1 C2 C15 . . . . 5.4(5) Y
S1 C1 C2 C15 . . . . -178.8(3) Y
C1 C2 C3 C4 . . . . -0.9(4) Y
C15 C2 C3 C4 . . . . 177.9(3) Y
C1 C2 C3 C18 . . . . -172.8(3) Y
C15 C2 C3 C18 . . . . 6.0(5) Y
C2 C3 C4 N2 . . . . -176.4(3) Y
C18 C3 C4 N2 . . . . -4.2(5) Y
C2 C3 C4 S1 . . . . 1.4(4) Y
C18 C3 C4 S1 . . . . 173.6(3) Y
C10 N2 C4 C3 . . . . 172.4(3) Y
C10 N2 C4 S1 . . . . -5.1(4) Y
C1 S1 C4 C3 . . . . -1.2(3) Y
C1 S1 C4 N2 . . . . 176.6(3) Y
C1 N1 C5 C6 . . . . -179.6(3) Y
N1 C5 C6 C7 . . . . -173.4(3) Y
N1 C5 C6 S2 . . . . 4.8(5) Y
C9 S2 C6 C7 . . . . -0.3(3) Y
C9 S2 C6 C5 . . . . -178.8(3) Y
C5 C6 C7 C8 . . . . 178.6(3) Y
S2 C6 C7 C8 . . . . 0.2(4) Y
C6 C7 C8 C9 . . . . 0.1(5) Y
C7 C8 C9 S2 . . . . -0.4(5) Y
C6 S2 C9 C8 . . . . 0.4(3) Y
C4 N2 C10 C11 . . . . 179.5(3) Y
N2 C10 C11 C12 . . . . 178.3(4) Y
N2 C10 C11 S3 . . . . -2.1(5) Y
C14 S3 C11 C12 . . . . 0.7(3) Y
C14 S3 C11 C10 . . . . -178.9(3) Y
C10 C11 C12 C13 . . . . 179.1(4) Y
S3 C11 C12 C13 . . . . -0.6(5) Y
C11 C12 C13 C14 . . . . 0.0(6) Y
C12 C13 C14 S3 . . . . 0.6(6) Y
C11 S3 C14 C13 . . . . -0.7(4) Y
C16 O2 C15 O1 . . . . 4.9(6) Y
C16 O2 C15 C2 . . . . -174.1(3) Y
C1 C2 C15 O1 . . . . 37.5(6) Y
C3 C2 C15 O1 . . . . -141.2(4) Y
C1 C2 C15 O2 . . . . -143.5(3) Y
C3 C2 C15 O2 . . . . 37.8(5) Y
C15 O2 C16 C17 . . . . 129.0(4) Y
C19 O4 C18 O3 . . . . 5.5(5) Y
C19 O4 C18 C3 . . . . -174.2(3) Y
C4 C3 C18 O3 . . . . -111.0(4) Y
C2 C3 C18 O3 . . . . 60.3(5) Y
C4 C3 C18 O4 . . . . 68.7(4) Y
C2 C3 C18 O4 . . . . -120.0(3) Y
C18 O4 C19 C20 . . . . 174.4(4) Y

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        69.99
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.180
_refine_diff_density_min         -0.221
_refine_diff_density_rms         0.045