# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2014

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_aa

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H36 N2 O2'
_chemical_formula_weight         456.61

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'

_symmetry_cell_setting           ?
_symmetry_space_group_name_H-M   ?

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

_cell_length_a                   13.4890(5)
_cell_length_b                   5.5404(2)
_cell_length_c                   17.5230(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.060(2)
_cell_angle_gamma                90.00
_cell_volume                     1309.57(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.158
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             492
_exptl_absorpt_coefficient_mu    0.072
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      296(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  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            17677
_diffrn_reflns_av_R_equivalents  0.0879
_diffrn_reflns_av_sigmaI/netI    0.0911
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.51
_diffrn_reflns_theta_max         25.00
_reflns_number_total             2285
_reflns_number_gt                1485
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.1000P)²+0.8475P] 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         2285
_refine_ls_number_parameters     155
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0804
_refine_ls_R_factor_gt           0.0455
_refine_ls_wR_factor_ref         0.1677
_refine_ls_wR_factor_gt          0.1237
_refine_ls_goodness_of_fit_ref   0.775
_refine_ls_restrained_S_all      0.775
_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
C7 C 0.91612(16) 1.1390(4) 0.93771(10) 0.0363(5) Uani 1 1 d . . .
C8 C 1.00636(16) 1.0892(4) 0.97123(11) 0.0390(5) Uani 1 1 d . . .
C6 C 0.89525(16) 1.3040(4) 0.87424(11) 0.0378(5) Uani 1 1 d . . .
C10 C 0.73745(16) 1.0032(5) 0.96731(12) 0.0439(6) Uani 1 1 d . . .
H10A H 0.7185 1.1469 0.9392 0.053 Uiso 1 1 calc R . .
H10B H 0.7088 1.0146 1.0179 0.053 Uiso 1 1 calc R . .
C1 C 0.82446(18) 1.2553(5) 0.81783(11) 0.0457(6) Uani 1 1 d . . .
H1 H 0.7859 1.1165 0.8210 0.055 Uiso 1 1 calc R . .
C4 C 0.93925(19) 1.6675(5) 0.80664(13) 0.0490(6) Uani 1 1 d . . .
H4 H 0.9778 1.8060 0.8028 0.059 Uiso 1 1 calc R . .
C5 C 0.95294(17) 1.5109(4) 0.86718(12) 0.0414(6) Uani 1 1 d . . .
H5 H 1.0013 1.5443 0.9036 0.050 Uiso 1 1 calc R . .
C11 C 0.69517(17) 0.7835(5) 0.92722(13) 0.0472(6) Uani 1 1 d . . .
H11A H 0.7258 0.7680 0.8774 0.057 Uiso 1 1 calc R . .
H11B H 0.7115 0.6402 0.9565 0.057 Uiso 1 1 calc R . .
C9 C 0.88937(17) 0.8498(4) 1.03191(11) 0.0409(6) Uani 1 1 d . . .
C13 C 0.53831(19) 0.5780(6) 0.88022(16) 0.0601(7) Uani 1 1 d . . .
H13A H 0.5516 0.4384 0.9120 0.072 Uiso 1 1 calc R . .
H13B H 0.5707 0.5516 0.8315 0.072 Uiso 1 1 calc R . .
C2 C 0.81166(19) 1.4133(5) 0.75737(13) 0.0537(7) Uani 1 1 d . . .
H2 H 0.7643 1.3804 0.7202 0.064 Uiso 1 1 calc R . .
C12 C 0.58364(19) 0.7981(6) 0.91752(16) 0.0593(7) Uani 1 1 d . . .
H12A H 0.5536 0.8203 0.9673 0.071 Uiso 1 1 calc R . .
H12B H 0.5679 0.9390 0.8869 0.071 Uiso 1 1 calc R . .
C3 C 0.86855(19) 1.6187(5) 0.75202(13) 0.0529(7) Uani 1 1 d . . .
H3 H 0.8593 1.7247 0.7115 0.064 Uiso 1 1 calc R . .
C14 C 0.4277(2) 0.5954(7) 0.8671(2) 0.0884(11) Uani 1 1 d . . .
H14A H 0.3952 0.6136 0.9161 0.106 Uiso 1 1 calc R . .
H14B H 0.4142 0.7401 0.8376 0.106 Uiso 1 1 calc R . .
C15 C 0.3833(3) 0.3873(9) 0.8271(2) 0.1059(14) Uani 1 1 d . . .
H15A H 0.4156 0.3650 0.7789 0.159 Uiso 1 1 calc R . .
H15B H 0.3139 0.4167 0.8189 0.159 Uiso 1 1 calc R . .
H15C H 0.3913 0.2447 0.8576 0.159 Uiso 1 1 calc R . .
N1 N 0.84563(13) 0.9959(4) 0.97415(9) 0.0395(5) Uani 1 1 d . . .
O1 O 0.84055(12) 0.7120(4) 1.07133(8) 0.0561(5) Uani 1 1 d . . .

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
C7 0.0411(12) 0.0335(12) 0.0344(10) -0.0046(9) -0.0046(9) -0.0032(10)
C8 0.0423(12) 0.0403(13) 0.0343(9) 0.0013(9) -0.0069(9) -0.0077(11)
C6 0.0404(12) 0.0362(12) 0.0367(10) -0.0029(9) -0.0026(9) 0.0032(10)
C10 0.0364(12) 0.0479(15) 0.0473(12) -0.0011(11) -0.0019(9) 0.0016(11)
C1 0.0458(14) 0.0448(14) 0.0464(12) -0.0005(11) -0.0116(10) 0.0018(12)
C4 0.0565(16) 0.0374(14) 0.0533(13) 0.0041(11) 0.0080(11) 0.0031(12)
C5 0.0442(13) 0.0383(13) 0.0416(11) -0.0010(10) -0.0016(9) 0.0002(11)
C11 0.0392(13) 0.0482(15) 0.0542(13) -0.0035(11) -0.0040(10) -0.0005(12)
C9 0.0427(13) 0.0448(14) 0.0351(10) 0.0001(10) -0.0042(9) -0.0070(12)
C13 0.0445(14) 0.0636(19) 0.0720(16) -0.0063(14) -0.0062(12) -0.0085(14)
C2 0.0539(15) 0.0621(18) 0.0450(12) 0.0052(12) -0.0134(11) 0.0079(14)
C12 0.0419(14) 0.0609(19) 0.0751(16) -0.0056(14) -0.0081(12) -0.0015(13)
C3 0.0601(16) 0.0546(17) 0.0441(12) 0.0116(12) 0.0012(11) 0.0164(14)
C14 0.0515(17) 0.089(3) 0.125(3) -0.019(2) -0.0169(17) -0.0081(19)
C15 0.069(2) 0.118(4) 0.130(3) -0.024(3) -0.021(2) -0.032(2)
N1 0.0370(10) 0.0423(12) 0.0394(9) 0.0033(8) -0.0063(7) -0.0035(9)
O1 0.0492(10) 0.0678(13) 0.0514(9) 0.0158(9) -0.0050(8) -0.0148(10)

_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
C7 C8 1.379(3) . ?
C7 N1 1.393(3) . ?
C7 C6 1.467(3) . ?
C8 C8 1.422(4) 3_777 ?
C8 C9 1.448(3) 3_777 ?
C6 C5 1.391(3) . ?
C6 C1 1.400(3) . ?
C10 N1 1.465(3) . ?
C10 C11 1.517(3) . ?
C1 C2 1.385(3) . ?
C4 C3 1.377(4) . ?
C4 C5 1.383(3) . ?
C11 C12 1.516(3) . ?
C9 O1 1.223(3) . ?
C9 N1 1.424(3) . ?
C9 C8 1.448(3) 3_777 ?
C13 C12 1.512(4) . ?
C13 C14 1.513(4) . ?
C2 C3 1.376(4) . ?
C14 C15 1.476(5) . ?

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
C8 C7 N1 107.05(18) . . ?
C8 C7 C6 128.1(2) . . ?
N1 C7 C6 124.86(19) . . ?
C7 C8 C8 109.5(2) . 3_777 ?
C7 C8 C9 142.6(2) . 3_777 ?
C8 C8 C9 107.9(2) 3_777 3_777 ?
C5 C6 C1 118.5(2) . . ?
C5 C6 C7 118.30(18) . . ?
C1 C6 C7 123.1(2) . . ?
N1 C10 C11 112.95(19) . . ?
C2 C1 C6 120.2(2) . . ?
C3 C4 C5 120.1(2) . . ?
C4 C5 C6 120.7(2) . . ?
C12 C11 C10 112.4(2) . . ?
O1 C9 N1 122.3(2) . . ?
O1 C9 C8 133.7(2) . 3_777 ?
N1 C9 C8 104.01(19) . 3_777 ?
C12 C13 C14 114.4(3) . . ?
C3 C2 C1 120.4(2) . . ?
C13 C12 C11 113.9(2) . . ?
C2 C3 C4 120.1(2) . . ?
C15 C14 C13 115.0(3) . . ?
C7 N1 C9 111.52(17) . . ?
C7 N1 C10 128.84(18) . . ?
C9 N1 C10 119.08(18) . . ?

_diffrn_measured_fraction_theta_max 0.990
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.990
_refine_diff_density_max         0.224
_refine_diff_density_min         -0.253
_refine_diff_density_rms         0.096
_database_code_depnum_ccdc_archive 'CCDC 963975'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_shelx

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H32 N2 O2 S2'
_chemical_formula_weight         468.19

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           Monoclinic
_symmetry_space_group_name_H-M   'P 21/c'

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

_cell_length_a                   14.682(4)
_cell_length_b                   5.3913(13)
_cell_length_c                   15.704(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 97.355(4)
_cell_angle_gamma                90.00
_cell_volume                     1232.8(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.297
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             552
_exptl_absorpt_coefficient_mu    0.249
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      273(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  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            9343
_diffrn_reflns_av_R_equivalents  0.0326
_diffrn_reflns_av_sigmaI/netI    0.0372
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.40
_diffrn_reflns_theta_max         26.37
_reflns_number_total             2518
_reflns_number_gt                1641
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0583P)²+0.4680P] 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         2518
_refine_ls_number_parameters     146
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0928
_refine_ls_R_factor_gt           0.0542
_refine_ls_wR_factor_ref         0.1412
_refine_ls_wR_factor_gt          0.1217
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.001

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
N2 N 0.40617(13) 0.6665(4) 0.90248(11) 0.0443(5) Uani 1 1 d . . .
S1 S 0.27627(5) 1.09280(17) 0.97653(5) 0.0723(3) Uani 1 1 d . . .
O1 O 0.46234(13) 0.3680(4) 0.81659(10) 0.0599(5) Uani 1 1 d . . .
C4 C 0.41880(16) 0.7400(5) 0.98833(13) 0.0422(6) Uani 1 1 d . . .
C12 C 0.46300(16) 0.4637(5) 0.88713(14) 0.0454(6) Uani 1 1 d . . .
C15 C 0.48566(15) 0.5856(5) 1.02936(13) 0.0423(6) Uani 1 1 d . . .
C1 C 0.37102(16) 0.9355(5) 1.02570(15) 0.0453(6) Uani 1 1 d . . .
C2 C 0.39358(17) 1.0235(5) 1.10849(15) 0.0491(6) Uani 1 1 d . . .
H2 H 0.4423 0.9625 1.1463 0.059 Uiso 1 1 calc R . .
C7 C 0.25512(17) 0.6641(5) 0.80966(15) 0.0537(7) Uani 1 1 d . . .
H7A H 0.2217 0.6844 0.8586 0.064 Uiso 1 1 calc R . .
H7B H 0.2617 0.4878 0.7997 0.064 Uiso 1 1 calc R . .
C6 C 0.34938(16) 0.7809(5) 0.82938(14) 0.0481(6) Uani 1 1 d . . .
H6A H 0.3811 0.7678 0.7790 0.058 Uiso 1 1 calc R . .
H6B H 0.3421 0.9559 0.8413 0.058 Uiso 1 1 calc R . .
C9 C 0.1067(2) 0.6710(7) 0.70547(19) 0.0737(9) Uani 1 1 d . . .
H9A H 0.0702 0.6934 0.7522 0.088 Uiso 1 1 calc R . .
H9B H 0.1130 0.4942 0.6964 0.088 Uiso 1 1 calc R . .
C3 C 0.33570(19) 1.2133(6) 1.12939(17) 0.0596(7) Uani 1 1 d . . .
H3 H 0.3423 1.2929 1.1824 0.071 Uiso 1 1 calc R . .
C8 C 0.20114(18) 0.7828(6) 0.73082(16) 0.0594(8) Uani 1 1 d . . .
H8A H 0.1942 0.9584 0.7418 0.071 Uiso 1 1 calc R . .
H8B H 0.2363 0.7670 0.6829 0.071 Uiso 1 1 calc R . .
C10 C 0.0566(2) 0.7873(8) 0.6244(2) 0.0985(13) Uani 1 1 d . . .
H10A H 0.0528 0.9651 0.6327 0.118 Uiso 1 1 calc R . .
H10B H 0.0920 0.7588 0.5772 0.118 Uiso 1 1 calc R . .
C11 C -0.0384(3) 0.6859(11) 0.6008(3) 0.1353(19) Uani 1 1 d . . .
H11A H -0.0351 0.5100 0.5922 0.203 Uiso 1 1 calc R . .
H11B H -0.0662 0.7633 0.5488 0.203 Uiso 1 1 calc R . .
H11C H -0.0746 0.7196 0.6462 0.203 Uiso 1 1 calc R . .
C13 C 0.2692(2) 1.2692(6) 1.06489(18) 0.0684(9) Uani 1 1 d . . .
H13 H 0.2248 1.3903 1.0684 0.082 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
N2 0.0422(11) 0.0585(13) 0.0288(10) 0.0061(9) -0.0085(8) 0.0029(10)
S1 0.0645(5) 0.0905(7) 0.0551(5) -0.0094(4) -0.0184(4) 0.0272(4)
O1 0.0682(12) 0.0762(13) 0.0309(9) -0.0021(9) -0.0103(8) 0.0103(10)
C4 0.0356(12) 0.0564(16) 0.0329(12) 0.0074(11) -0.0027(10) -0.0055(12)
C12 0.0411(14) 0.0618(17) 0.0306(12) 0.0068(11) -0.0057(10) -0.0019(12)
C15 0.0381(13) 0.0568(16) 0.0308(11) 0.0059(10) -0.0007(10) 0.0008(12)
C1 0.0385(13) 0.0564(17) 0.0392(13) 0.0084(11) -0.0021(10) -0.0011(12)
C2 0.0441(14) 0.0619(17) 0.0398(13) 0.0032(12) 0.0001(11) 0.0015(13)
C7 0.0514(16) 0.0623(18) 0.0432(14) 0.0058(12) -0.0097(12) -0.0002(13)
C6 0.0457(14) 0.0636(17) 0.0314(12) 0.0087(11) -0.0090(10) 0.0041(13)
C9 0.0555(18) 0.096(2) 0.0629(18) 0.0043(17) -0.0181(14) -0.0047(17)
C3 0.0608(18) 0.070(2) 0.0472(15) -0.0061(14) 0.0024(13) 0.0003(16)
C8 0.0513(16) 0.072(2) 0.0490(15) 0.0081(14) -0.0164(12) 0.0036(14)
C10 0.062(2) 0.144(4) 0.079(2) 0.019(2) -0.0317(17) -0.010(2)
C11 0.069(3) 0.213(5) 0.109(3) 0.009(3) -0.042(2) -0.020(3)
C13 0.0633(19) 0.076(2) 0.0628(18) -0.0098(16) -0.0032(15) 0.0196(16)

_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
N2 C4 1.395(3) . ?
N2 C12 1.415(3) . ?
N2 C6 1.466(3) . ?
S1 C13 1.696(3) . ?
S1 C1 1.725(2) . ?
O1 C12 1.221(3) . ?
C4 C15 1.382(3) . ?
C4 C1 1.433(3) . ?
C12 C15 1.451(3) 3_667 ?
C15 C15 1.407(5) 3_667 ?
C15 C12 1.451(3) 3_667 ?
C1 C2 1.384(3) . ?
C2 C3 1.396(4) . ?
C7 C6 1.516(3) . ?
C7 C8 1.523(3) . ?
C9 C8 1.518(4) . ?
C9 C10 1.521(4) . ?
C3 C13 1.348(4) . ?
C10 C11 1.499(5) . ?

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
C4 N2 C12 112.09(18) . . ?
C4 N2 C6 129.0(2) . . ?
C12 N2 C6 118.73(19) . . ?
C13 S1 C1 92.26(13) . . ?
C15 C4 N2 106.2(2) . . ?
C15 C4 C1 127.4(2) . . ?
N2 C4 C1 126.4(2) . . ?
O1 C12 N2 123.0(2) . . ?
O1 C12 C15 133.3(2) . 3_667 ?
N2 C12 C15 103.7(2) . 3_667 ?
C4 C15 C15 110.1(2) . 3_667 ?
C4 C15 C12 141.9(2) . 3_667 ?
C15 C15 C12 107.9(3) 3_667 3_667 ?
C2 C1 C4 124.5(2) . . ?
C2 C1 S1 109.5(2) . . ?
C4 C1 S1 125.97(18) . . ?
C1 C2 C3 113.1(2) . . ?
C6 C7 C8 111.0(2) . . ?
N2 C6 C7 113.4(2) . . ?
C8 C9 C10 112.5(3) . . ?
C13 C3 C2 113.0(3) . . ?
C9 C8 C7 114.2(2) . . ?
C11 C10 C9 113.0(3) . . ?
C3 C13 S1 112.1(2) . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        26.37
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.204
_refine_diff_density_min         -0.233
_refine_diff_density_rms         0.043
_database_code_depnum_ccdc_archive 'CCDC 965012'
