# 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_c
_database_code_depnum_ccdc_archive 'CCDC 1026368'
_audit_update_record             
;
2014-09-26 deposited with the CCDC.
2015-01-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        EPTPAN
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C35 H26 N2 S'
_chemical_formula_weight         506.64

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   9.8704(10)
_cell_length_b                   9.8969(12)
_cell_length_c                   15.6800(12)
_cell_angle_alpha                90.723(8)
_cell_angle_beta                 104.683(8)
_cell_angle_gamma                116.975(11)
_cell_volume                     1306.0(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3236
_cell_measurement_theta_min      3.09
_cell_measurement_theta_max      30.067

_exptl_crystal_description       block
_exptl_crystal_colour            'yellowish orange'
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.16
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.288
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             532
_exptl_absorpt_coefficient_mu    0.152
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            11485
_diffrn_reflns_av_R_equivalents  0.0156
_diffrn_reflns_av_sigmaI/netI    0.0299
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.10
_diffrn_reflns_theta_max         30.13
_reflns_number_total             6601
_reflns_number_gt                5105
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlis PRO (Agilent, 2011)'
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2011)'
_computing_data_reduction        'CrysAlis PRO (Agilent, 2011)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.0481P)²+0.3299P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6601
_refine_ls_number_parameters     343
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0621
_refine_ls_R_factor_gt           0.0447
_refine_ls_wR_factor_ref         0.1172
_refine_ls_wR_factor_gt          0.1064
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_restrained_S_all      1.020
_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 0.81090(5) 0.70536(5) 0.49219(3) 0.05058(13) Uani 1 1 d . . .
N1 N 0.65106(15) 0.36844(15) 0.40794(8) 0.0417(3) Uani 1 1 d . . .
N2 N 1.75429(17) 0.70664(18) 0.94978(11) 0.0578(4) Uani 1 1 d . . .
C1 C 0.4637(2) 0.0854(2) 0.37928(13) 0.0705(6) Uani 1 1 d . . .
H1A H 0.4368 -0.0073 0.3431 0.106 Uiso 1 1 calc R . .
H1B H 0.3726 0.1021 0.3679 0.106 Uiso 1 1 calc R . .
H1C H 0.4966 0.0764 0.4411 0.106 Uiso 1 1 calc R . .
C2 C 1.1354(2) 0.7776(2) 1.13034(12) 0.0575(5) Uani 1 1 d . . .
H2A H 1.0470 0.7750 1.1427 0.069 Uiso 1 1 calc R . .
C3 C 0.3409(2) 0.4642(2) 0.28087(12) 0.0563(5) Uani 1 1 d . . .
H3A H 0.2492 0.4191 0.2329 0.068 Uiso 1 1 calc R . .
C4 C 1.2709(2) 0.9145(2) 1.14183(12) 0.0522(4) Uani 1 1 d . . .
H4A H 1.2745 1.0051 1.1622 0.063 Uiso 1 1 calc R . .
C5 C 1.8556(2) 0.9382(2) 1.28535(11) 0.0539(4) Uani 1 1 d . . .
H5A H 1.8640 0.9259 1.3448 0.065 Uiso 1 1 calc R . .
C6 C 0.3928(2) 0.6095(2) 0.32050(12) 0.0568(5) Uani 1 1 d . . .
H6A H 0.3358 0.6622 0.3012 0.068 Uiso 1 1 calc R . .
C7 C 0.5325(2) 0.6765(2) 0.39026(11) 0.0490(4) Uani 1 1 d . . .
H7A H 0.5683 0.7744 0.4190 0.059 Uiso 1 1 calc R . .
C8 C 1.98888(19) 1.0319(2) 1.26097(13) 0.0536(5) Uani 1 1 d . . .
H8A H 2.0874 1.0817 1.3038 0.064 Uiso 1 1 calc R . .
C9 C 0.42180(19) 0.3829(2) 0.31052(11) 0.0502(4) Uani 1 1 d . . .
H9A H 0.3807 0.2824 0.2839 0.060 Uiso 1 1 calc R . .
C10 C 1.34443(17) 0.52791(16) 0.84809(9) 0.0359(3) Uani 1 1 d . . .
H10A H 1.4093 0.4815 0.8615 0.043 Uiso 1 1 calc R . .
C11 C 1.13149(19) 0.6445(2) 1.10049(12) 0.0530(4) Uani 1 1 d . . .
H11A H 1.0407 0.5514 1.0940 0.064 Uiso 1 1 calc R . .
C12 C 0.5988(2) 0.22012(19) 0.35663(10) 0.0487(4) Uani 1 1 d . . .
H12A H 0.6888 0.2002 0.3666 0.058 Uiso 1 1 calc R . .
H12B H 0.5650 0.2263 0.2937 0.058 Uiso 1 1 calc R . .
C13 C 1.69489(15) 0.87815(15) 1.13233(9) 0.0319(3) Uani 1 1 d . . .
C14 C 1.97615(18) 1.05179(18) 1.17315(12) 0.0481(4) Uani 1 1 d . . .
H14A H 2.0658 1.1165 1.1568 0.058 Uiso 1 1 calc R . .
C15 C 0.56447(17) 0.44854(19) 0.37985(9) 0.0400(3) Uani 1 1 d . . .
C16 C 0.80327(18) 0.30218(17) 0.53410(10) 0.0416(3) Uani 1 1 d . . .
H16A H 0.7521 0.2012 0.5061 0.050 Uiso 1 1 calc R . .
C17 C 1.70897(18) 0.86225(18) 1.22164(10) 0.0430(4) Uani 1 1 d . . .
H17A H 1.6193 0.8001 1.2388 0.052 Uiso 1 1 calc R . .
C18 C 1.40190(18) 0.91823(17) 1.12318(10) 0.0411(3) Uani 1 1 d . . .
H18A H 1.4942 1.0111 1.1330 0.049 Uiso 1 1 calc R . .
C19 C 1.26089(17) 0.64707(17) 1.07994(10) 0.0405(3) Uani 1 1 d . . .
H19A H 1.2562 0.5561 1.0594 0.049 Uiso 1 1 calc R . .
C20 C 0.95255(16) 0.59603(16) 0.62076(9) 0.0360(3) Uani 1 1 d . . .
H20A H 1.0011 0.6958 0.6502 0.043 Uiso 1 1 calc R . .
C21 C 1.83030(17) 0.97578(16) 1.10921(10) 0.0384(3) Uani 1 1 d . . .
H21A H 1.8226 0.9901 1.0500 0.046 Uiso 1 1 calc R . .
C22 C 0.84053(17) 0.55727(17) 0.53887(9) 0.0355(3) Uani 1 1 d . . .
C23 C 0.99561(16) 0.49097(16) 0.66100(9) 0.0341(3) Uani 1 1 d . . .
C24 C 1.21936(17) 0.47230(16) 0.77035(9) 0.0361(3) Uani 1 1 d . . .
H24A H 1.2007 0.3883 0.7328 0.043 Uiso 1 1 calc R . .
C25 C 0.76240(16) 0.40794(17) 0.49259(9) 0.0366(3) Uani 1 1 d . . .
C26 C 0.91758(18) 0.34298(17) 0.61559(10) 0.0399(3) Uani 1 1 d . . .
H26A H 0.9426 0.2694 0.6405 0.048 Uiso 1 1 calc R . .
C27 C 0.61958(18) 0.59931(19) 0.41760(9) 0.0409(3) Uani 1 1 d . . .
C28 C 1.51902(16) 0.72161(15) 0.98507(9) 0.0315(3) Uani 1 1 d . . .
C29 C 1.65364(17) 0.71532(17) 0.96806(9) 0.0381(3) Uani 1 1 d . . .
C30 C 1.12090(16) 0.54011(15) 0.74738(9) 0.0319(3) Uani 1 1 d . . .
C31 C 1.15004(16) 0.66254(16) 0.80708(9) 0.0344(3) Uani 1 1 d . . .
H31A H 1.0846 0.7083 0.7940 0.041 Uiso 1 1 calc R . .
C32 C 1.37480(16) 0.65228(15) 0.90657(8) 0.0309(3) Uani 1 1 d . . .
C33 C 1.39757(15) 0.78495(15) 1.08996(8) 0.0310(3) Uani 1 1 d . . .
C34 C 1.53653(15) 0.79206(14) 1.06505(8) 0.0299(3) Uani 1 1 d . . .
C35 C 1.27304(16) 0.71723(15) 0.88479(9) 0.0329(3) Uani 1 1 d . . .
H35A H 1.2888 0.7985 0.9234 0.040 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C22 1.7540(15) . ?
S1 C27 1.7569(16) . ?
N1 C25 1.4071(17) . ?
N1 C15 1.409(2) . ?
N1 C12 1.463(2) . ?
N2 C29 1.139(2) . ?
C1 C12 1.524(3) . ?
C2 C11 1.373(3) . ?
C2 C4 1.373(3) . ?
C3 C6 1.365(3) . ?
C3 C9 1.381(2) . ?
C4 C18 1.381(2) . ?
C5 C8 1.376(3) . ?
C5 C17 1.385(2) . ?
C6 C7 1.388(2) . ?
C7 C27 1.387(2) . ?
C8 C14 1.376(3) . ?
C9 C15 1.401(2) . ?
C10 C24 1.3844(18) . ?
C10 C32 1.3939(19) . ?
C11 C19 1.384(2) . ?
C13 C17 1.390(2) . ?
C13 C21 1.391(2) . ?
C13 C34 1.4884(18) . ?
C14 C21 1.382(2) . ?
C15 C27 1.397(2) . ?
C16 C26 1.3826(19) . ?
C16 C25 1.396(2) . ?
C18 C33 1.390(2) . ?
C19 C33 1.387(2) . ?
C20 C22 1.3790(18) . ?
C20 C23 1.3933(19) . ?
C22 C25 1.400(2) . ?
C23 C26 1.3848(19) . ?
C23 C30 1.4795(17) . ?
C24 C30 1.3947(19) . ?
C28 C34 1.3591(19) . ?
C28 C29 1.447(2) . ?
C28 C32 1.4889(18) . ?
C30 C31 1.3950(19) . ?
C31 C35 1.3743(18) . ?
C32 C35 1.3986(18) . ?
C33 C34 1.4913(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
C22 S1 C27 100.49(7) . . ?
C25 N1 C15 122.26(12) . . ?
C25 N1 C12 117.77(12) . . ?
C15 N1 C12 118.51(12) . . ?
C11 C2 C4 119.43(16) . . ?
C6 C3 C9 121.40(16) . . ?
C2 C4 C18 120.22(16) . . ?
C8 C5 C17 120.28(16) . . ?
C3 C6 C7 118.44(16) . . ?
C27 C7 C6 120.79(17) . . ?
C14 C8 C5 119.88(15) . . ?
C3 C9 C15 121.34(17) . . ?
C24 C10 C32 121.08(12) . . ?
C2 C11 C19 120.89(16) . . ?
N1 C12 C1 114.57(16) . . ?
C17 C13 C21 118.38(13) . . ?
C17 C13 C34 119.33(13) . . ?
C21 C13 C34 122.28(13) . . ?
C8 C14 C21 120.12(16) . . ?
C27 C15 C9 116.70(14) . . ?
C27 C15 N1 121.61(13) . . ?
C9 C15 N1 121.65(15) . . ?
C26 C16 C25 122.00(13) . . ?
C5 C17 C13 120.50(16) . . ?
C4 C18 C33 120.89(15) . . ?
C11 C19 C33 120.20(15) . . ?
C22 C20 C23 122.33(13) . . ?
C14 C21 C13 120.80(15) . . ?
C20 C22 C25 120.99(13) . . ?
C20 C22 S1 117.19(11) . . ?
C25 C22 S1 121.68(10) . . ?
C26 C23 C20 116.72(12) . . ?
C26 C23 C30 123.16(12) . . ?
C20 C23 C30 120.11(12) . . ?
C10 C24 C30 121.11(13) . . ?
C16 C25 C22 116.48(12) . . ?
C16 C25 N1 122.15(13) . . ?
C22 C25 N1 121.35(13) . . ?
C16 C26 C23 121.46(13) . . ?
C7 C27 C15 121.17(14) . . ?
C7 C27 S1 117.18(13) . . ?
C15 C27 S1 121.27(11) . . ?
C34 C28 C29 119.57(12) . . ?
C34 C28 C32 127.64(12) . . ?
C29 C28 C32 112.71(12) . . ?
N2 C29 C28 176.06(16) . . ?
C24 C30 C31 117.47(12) . . ?
C24 C30 C23 121.83(12) . . ?
C31 C30 C23 120.62(12) . . ?
C35 C31 C30 121.65(12) . . ?
C10 C32 C35 117.75(12) . . ?
C10 C32 C28 120.73(12) . . ?
C35 C32 C28 121.30(12) . . ?
C19 C33 C18 118.31(14) . . ?
C19 C33 C34 121.43(13) . . ?
C18 C33 C34 120.26(12) . . ?
C28 C34 C13 121.61(12) . . ?
C28 C34 C33 121.52(12) . . ?
C13 C34 C33 116.87(11) . . ?
C31 C35 C32 120.90(12) . . ?

_diffrn_measured_fraction_theta_max 0.858
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.236
_refine_diff_density_min         -0.375
_refine_diff_density_rms         0.039
####################################################################### 
# 
# 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_c
_database_code_depnum_ccdc_archive 'CCDC 1026377'
_audit_update_record             
;
2014-09-26 deposited with the CCDC.
2015-01-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        PTPAN
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C33 H22 N2 S'
_chemical_formula_weight         478.59

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/n

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

_cell_length_a                   14.1216(6)
_cell_length_b                   9.9608(6)
_cell_length_c                   19.0308(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 107.315(4)
_cell_angle_gamma                90.00
_cell_volume                     2555.6(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2785
_cell_measurement_theta_min      3.01
_cell_measurement_theta_max      30.15

_exptl_crystal_description       block
_exptl_crystal_colour            'yellowish green'
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.13
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.244
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1000
_exptl_absorpt_coefficient_mu    0.151
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            10832
_diffrn_reflns_av_R_equivalents  0.0259
_diffrn_reflns_av_sigmaI/netI    0.0591
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         3.02
_diffrn_reflns_theta_max         30.22
_reflns_number_total             6386
_reflns_number_gt                3258
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlis PRO (Agilent, 2011)'
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2011)'
_computing_data_reduction        'CrysAlis PRO (Agilent, 2011)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.0627P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6386
_refine_ls_number_parameters     325
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1226
_refine_ls_R_factor_gt           0.0598
_refine_ls_wR_factor_ref         0.1597
_refine_ls_wR_factor_gt          0.1290
_refine_ls_goodness_of_fit_ref   0.977
_refine_ls_restrained_S_all      0.977
_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 0.12546(5) 0.01484(11) 0.19233(4) 0.1092(4) Uani 1 1 d . . .
N1 N -0.05775(12) -0.1309(2) 0.09749(9) 0.0557(5) Uani 1 1 d . . .
N2 N -0.42508(15) -0.6480(2) -0.02852(11) 0.0695(6) Uani 1 1 d . . .
C1 C -0.0778(4) 0.2910(4) 0.0988(2) 0.1118(12) Uani 1 1 d . . .
H1A H -0.0823 0.3841 0.0998 0.134 Uiso 1 1 calc R . .
C2 C -0.1572(3) 0.2154(3) 0.06017(15) 0.0939(9) Uani 1 1 d . . .
H2A H -0.2162 0.2576 0.0347 0.113 Uiso 1 1 calc R . .
C3 C 0.2118(2) -0.3395(5) 0.13229(18) 0.1176(15) Uani 1 1 d . . .
H3A H 0.2716 -0.3849 0.1396 0.141 Uiso 1 1 calc R . .
C4 C 0.2115(2) -0.2118(5) 0.15900(15) 0.1108(14) Uani 1 1 d . . .
H4A H 0.2712 -0.1715 0.1845 0.133 Uiso 1 1 calc R . .
C5 C 0.1246(2) -0.4004(4) 0.09498(15) 0.0985(10) Uani 1 1 d . . .
H5A H 0.1244 -0.4880 0.0781 0.118 Uiso 1 1 calc R . .
C6 C -0.46965(19) 0.0680(3) -0.17630(19) 0.0828(8) Uani 1 1 d . . .
H6A H -0.4675 0.1580 -0.1886 0.099 Uiso 1 1 calc R . .
C7 C 0.0089(3) 0.2265(4) 0.13609(17) 0.0976(11) Uani 1 1 d . . .
H7A H 0.0636 0.2771 0.1616 0.117 Uiso 1 1 calc R . .
C8 C -0.47696(19) -0.0285(3) -0.22769(15) 0.0760(8) Uani 1 1 d . . .
H8A H -0.4785 -0.0047 -0.2753 0.091 Uiso 1 1 calc R . .
C9 C -0.40880(13) -0.4034(2) -0.06742(10) 0.0435(5) Uani 1 1 d . . .
C10 C -0.4654(2) 0.0319(3) -0.10576(18) 0.0864(8) Uani 1 1 d . . .
H10A H -0.4602 0.0980 -0.0703 0.104 Uiso 1 1 calc R . .
C11 C -0.65028(19) -0.5916(3) -0.24781(12) 0.0740(8) Uani 1 1 d . . .
H11A H -0.6454 -0.6669 -0.2754 0.089 Uiso 1 1 calc R . .
C12 C 0.03632(18) -0.3300(3) 0.08262(13) 0.0751(7) Uani 1 1 d . . .
H12A H -0.0227 -0.3709 0.0561 0.090 Uiso 1 1 calc R . .
C13 C -0.74834(17) -0.4339(3) -0.20856(14) 0.0719(7) Uani 1 1 d . . .
H13A H -0.8104 -0.4026 -0.2085 0.086 Uiso 1 1 calc R . .
C14 C 0.12244(17) -0.1406(3) 0.14854(11) 0.0806(9) Uani 1 1 d . . .
C15 C -0.46882(19) -0.1012(3) -0.08709(13) 0.0685(7) Uani 1 1 d . . .
H15A H -0.4657 -0.1245 -0.0391 0.082 Uiso 1 1 calc R . .
C16 C -0.1507(2) 0.0777(3) 0.05858(12) 0.0711(7) Uani 1 1 d . . .
H16A H -0.2053 0.0282 0.0315 0.085 Uiso 1 1 calc R . .
C17 C -0.48213(16) -0.1618(3) -0.20992(11) 0.0599(6) Uani 1 1 d . . .
H17A H -0.4893 -0.2271 -0.2461 0.072 Uiso 1 1 calc R . .
C18 C 0.01612(18) 0.0883(3) 0.13636(12) 0.0734(8) Uani 1 1 d . . .
C19 C -0.74213(19) -0.5428(3) -0.24968(13) 0.0741(7) Uani 1 1 d . . .
H19A H -0.7994 -0.5841 -0.2789 0.089 Uiso 1 1 calc R . .
C20 C 0.03356(15) -0.2007(3) 0.10857(10) 0.0607(7) Uani 1 1 d . . .
C21 C -0.66465(15) -0.3689(2) -0.16695(11) 0.0567(6) Uani 1 1 d . . .
H21A H -0.6704 -0.2928 -0.1402 0.068 Uiso 1 1 calc R . .
C22 C -0.28803(15) -0.3329(2) 0.05199(10) 0.0582(6) Uani 1 1 d . . .
H22A H -0.3269 -0.3771 0.0765 0.070 Uiso 1 1 calc R . .
C23 C -0.06404(17) 0.0109(3) 0.09663(11) 0.0593(6) Uani 1 1 d . . .
C24 C -0.48136(13) -0.3442(2) -0.12092(9) 0.0404(4) Uani 1 1 d . . .
C25 C -0.56548(17) -0.5292(2) -0.20508(11) 0.0601(6) Uani 1 1 d . . .
H25A H -0.5037 -0.5635 -0.2035 0.072 Uiso 1 1 calc R . .
C26 C -0.20417(15) -0.2653(2) 0.09189(10) 0.0578(6) Uani 1 1 d . . .
H26A H -0.1872 -0.2625 0.1430 0.069 Uiso 1 1 calc R . .
C27 C -0.25473(14) -0.2725(2) -0.05957(10) 0.0507(5) Uani 1 1 d . . .
H27A H -0.2713 -0.2746 -0.1107 0.061 Uiso 1 1 calc R . .
C28 C -0.14581(14) -0.2021(2) 0.05587(10) 0.0496(5) Uani 1 1 d . . .
C29 C -0.31521(13) -0.3357(2) -0.02433(9) 0.0445(5) Uani 1 1 d . . .
C30 C -0.17098(14) -0.2070(2) -0.01983(10) 0.0532(6) Uani 1 1 d . . .
H30A H -0.1306 -0.1654 -0.0440 0.064 Uiso 1 1 calc R . .
C31 C -0.57139(14) -0.4168(2) -0.16481(9) 0.0439(5) Uani 1 1 d . . .
C32 C -0.41986(15) -0.5399(3) -0.04704(10) 0.0493(5) Uani 1 1 d . . .
C33 C -0.47675(13) -0.1997(2) -0.13903(10) 0.0444(5) Uani 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 C14 1.753(3) . ?
S1 C18 1.753(3) . ?
N1 C23 1.415(3) . ?
N1 C20 1.424(3) . ?
N1 C28 1.446(2) . ?
N2 C32 1.142(3) . ?
C1 C2 1.369(4) . ?
C1 C7 1.378(5) . ?
C2 C16 1.376(4) . ?
C3 C5 1.367(5) . ?
C3 C4 1.371(5) . ?
C4 C14 1.405(4) . ?
C5 C12 1.388(4) . ?
C6 C8 1.353(4) . ?
C6 C10 1.374(4) . ?
C7 C18 1.381(4) . ?
C8 C17 1.378(3) . ?
C9 C24 1.346(2) . ?
C9 C32 1.436(3) . ?
C9 C29 1.493(2) . ?
C10 C15 1.377(3) . ?
C11 C19 1.376(3) . ?
C11 C25 1.379(3) . ?
C12 C20 1.384(4) . ?
C13 C19 1.356(4) . ?
C13 C21 1.373(3) . ?
C14 C20 1.395(3) . ?
C15 C33 1.373(3) . ?
C16 C23 1.392(3) . ?
C17 C33 1.381(3) . ?
C18 C23 1.392(3) . ?
C21 C31 1.390(3) . ?
C22 C26 1.377(3) . ?
C22 C29 1.388(2) . ?
C24 C31 1.485(3) . ?
C24 C33 1.486(3) . ?
C25 C31 1.373(3) . ?
C26 C28 1.372(3) . ?
C27 C30 1.365(3) . ?
C27 C29 1.385(3) . ?
C28 C30 1.378(3) . ?

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
C14 S1 C18 100.79(12) . . ?
C23 N1 C20 122.69(18) . . ?
C23 N1 C28 116.24(18) . . ?
C20 N1 C28 115.78(19) . . ?
C2 C1 C7 118.7(3) . . ?
C1 C2 C16 120.8(3) . . ?
C5 C3 C4 120.1(3) . . ?
C3 C4 C14 121.2(3) . . ?
C3 C5 C12 119.3(4) . . ?
C8 C6 C10 119.5(3) . . ?
C1 C7 C18 121.4(3) . . ?
C6 C8 C17 120.4(2) . . ?
C24 C9 C32 119.97(18) . . ?
C24 C9 C29 124.61(18) . . ?
C32 C9 C29 115.40(17) . . ?
C6 C10 C15 120.6(3) . . ?
C19 C11 C25 120.2(2) . . ?
C20 C12 C5 121.9(3) . . ?
C19 C13 C21 121.2(2) . . ?
C20 C14 C4 118.9(3) . . ?
C20 C14 S1 122.0(2) . . ?
C4 C14 S1 119.0(2) . . ?
C33 C15 C10 120.2(2) . . ?
C2 C16 C23 121.3(3) . . ?
C8 C17 C33 120.8(2) . . ?
C7 C18 C23 120.2(3) . . ?
C7 C18 S1 118.0(2) . . ?
C23 C18 S1 121.7(2) . . ?
C13 C19 C11 119.4(2) . . ?
C12 C20 C14 118.6(2) . . ?
C12 C20 N1 121.5(2) . . ?
C14 C20 N1 119.9(3) . . ?
C13 C21 C31 120.0(2) . . ?
C26 C22 C29 120.77(18) . . ?
C16 C23 C18 117.7(3) . . ?
C16 C23 N1 121.7(2) . . ?
C18 C23 N1 120.5(2) . . ?
C9 C24 C31 122.94(18) . . ?
C9 C24 C33 121.56(17) . . ?
C31 C24 C33 115.50(16) . . ?
C31 C25 C11 120.7(2) . . ?
C28 C26 C22 119.65(17) . . ?
C30 C27 C29 120.44(17) . . ?
C26 C28 C30 119.97(18) . . ?
C26 C28 N1 119.87(16) . . ?
C30 C28 N1 120.16(17) . . ?
C27 C29 C22 118.64(17) . . ?
C27 C29 C9 120.80(15) . . ?
C22 C29 C9 120.54(16) . . ?
C27 C30 C28 120.49(18) . . ?
C25 C31 C21 118.55(19) . . ?
C25 C31 C24 121.79(18) . . ?
C21 C31 C24 119.65(18) . . ?
N2 C32 C9 177.2(2) . . ?
C15 C33 C17 118.5(2) . . ?
C15 C33 C24 121.65(18) . . ?
C17 C33 C24 119.86(18) . . ?

_diffrn_measured_fraction_theta_max 0.840
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         0.228
_refine_diff_density_min         -0.441
_refine_diff_density_rms         0.050
