# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_lhh2
_database_code_depnum_ccdc_archive 'CCDC 1565960'
_audit_update_record             
;
2017-08-01 deposited with the CCDC.
2017-11-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C17 H18 N2 O2 S'
_chemical_formula_sum            'C17 H18 N2 O2 S'
_chemical_formula_weight         314.39

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   P2(1)/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                   12.3640(7)
_cell_length_b                   7.4331(4)
_cell_length_c                   16.5987(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 105.575(2)
_cell_angle_gamma                90.00
_cell_volume                     1469.45(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9902
_cell_measurement_theta_min      2.39
_cell_measurement_theta_max      31.46

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.421
_exptl_crystal_density_method    none
_exptl_crystal_F_000             664
_exptl_absorpt_coefficient_mu    0.229
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9555
_exptl_absorpt_correction_T_max  0.9774
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           ?

_diffrn_ambient_temperature      120(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  'Bruker APEX-II CCD'
_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            19816
_diffrn_reflns_av_R_equivalents  0.0547
_diffrn_reflns_av_sigmaI/netI    0.0302
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.84
_diffrn_reflns_theta_max         25.50
_reflns_number_total             2716
_reflns_number_gt                2434
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_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)+(0.0548P)²+0.6521P] 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         2716
_refine_ls_number_parameters     200
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0395
_refine_ls_R_factor_gt           0.0328
_refine_ls_wR_factor_ref         0.1085
_refine_ls_wR_factor_gt          0.0940
_refine_ls_goodness_of_fit_ref   1.188
_refine_ls_restrained_S_all      1.188
_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 -0.06302(3) 0.32855(6) 0.11770(3) 0.01381(16) Uani 1 1 d . . .
O1 O -0.08562(10) 0.27302(17) 0.03166(7) 0.0180(3) Uani 1 1 d . . .
O2 O -0.09686(10) 0.20776(17) 0.17424(8) 0.0183(3) Uani 1 1 d . . .
N1 N 0.07001(12) 0.3754(2) 0.14649(9) 0.0144(3) Uani 1 1 d . . .
N2 N 0.23294(12) 0.4294(2) 0.25206(9) 0.0143(3) Uani 1 1 d . . .
C1 C 0.12107(15) 0.3989(2) 0.22564(11) 0.0136(4) Uani 1 1 d . . .
C2 C 0.07398(15) 0.3931(3) 0.30020(11) 0.0170(4) Uani 1 1 d . . .
H2A H 0.0533 0.2686 0.3112 0.020 Uiso 1 1 calc R . .
H2B H 0.0066 0.4705 0.2911 0.020 Uiso 1 1 calc R . .
C3 C 0.16826(15) 0.4633(3) 0.37281(11) 0.0191(4) Uani 1 1 d . . .
H3A H 0.1569 0.5921 0.3834 0.023 Uiso 1 1 calc R . .
H3B H 0.1722 0.3942 0.4245 0.023 Uiso 1 1 calc R . .
C4 C 0.27437(15) 0.4368(3) 0.34439(11) 0.0178(4) Uani 1 1 d . . .
H4A H 0.3270 0.5384 0.3625 0.021 Uiso 1 1 calc R . .
H4B H 0.3128 0.3234 0.3670 0.021 Uiso 1 1 calc R . .
C5 C 0.31083(14) 0.4275(2) 0.20254(11) 0.0141(4) Uani 1 1 d . . .
C6 C 0.42229(15) 0.3828(2) 0.24105(11) 0.0178(4) Uani 1 1 d . . .
H6 H 0.4442 0.3543 0.2990 0.021 Uiso 1 1 calc R . .
C7 C 0.50149(15) 0.3794(3) 0.19573(12) 0.0200(4) Uani 1 1 d . . .
H7 H 0.5772 0.3491 0.2226 0.024 Uiso 1 1 calc R . .
C8 C 0.47022(16) 0.4204(3) 0.11108(12) 0.0202(4) Uani 1 1 d . . .
H8 H 0.5239 0.4158 0.0796 0.024 Uiso 1 1 calc R . .
C9 C 0.35973(15) 0.4681(3) 0.07276(12) 0.0188(4) Uani 1 1 d . . .
H9 H 0.3386 0.4982 0.0150 0.023 Uiso 1 1 calc R . .
C10 C 0.27997(15) 0.4726(2) 0.11751(11) 0.0156(4) Uani 1 1 d . . .
H10 H 0.2048 0.5061 0.0907 0.019 Uiso 1 1 calc R . .
C11 C -0.33395(16) 1.0130(3) 0.10169(12) 0.0213(4) Uani 1 1 d . . .
H11A H -0.4111 0.9843 0.0703 0.032 Uiso 1 1 calc R . .
H11B H -0.3040 1.1070 0.0722 0.032 Uiso 1 1 calc R . .
H11C H -0.3334 1.0560 0.1576 0.032 Uiso 1 1 calc R . .
C12 C -0.26215(15) 0.8468(2) 0.10933(11) 0.0161(4) Uani 1 1 d . . .
C13 C -0.17572(15) 0.8358(2) 0.06969(11) 0.0157(4) Uani 1 1 d . . .
H13 H -0.1599 0.9369 0.0397 0.019 Uiso 1 1 calc R . .
C14 C -0.11305(15) 0.6809(2) 0.07340(11) 0.0149(4) Uani 1 1 d . . .
H14 H -0.0556 0.6744 0.0453 0.018 Uiso 1 1 calc R . .
C15 C -0.13488(14) 0.5343(2) 0.11868(10) 0.0139(4) Uani 1 1 d . . .
C16 C -0.21832(15) 0.5428(2) 0.16034(11) 0.0158(4) Uani 1 1 d . . .
H16 H -0.2320 0.4431 0.1920 0.019 Uiso 1 1 calc R . .
C17 C -0.28164(15) 0.6994(2) 0.15506(11) 0.0158(4) Uani 1 1 d . . .
H17 H -0.3391 0.7057 0.1832 0.019 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 O2 1.4397(13) . ?
S1 O1 1.4400(13) . ?
S1 N1 1.6226(15) . ?
S1 C15 1.7707(18) . ?
N1 C1 1.308(2) . ?
N2 C1 1.353(2) . ?
N2 C5 1.424(2) . ?
N2 C4 1.481(2) . ?
C1 C2 1.503(2) . ?
C2 C3 1.526(2) . ?
C3 C4 1.522(3) . ?
C5 C6 1.395(2) . ?
C5 C10 1.400(2) . ?
C6 C7 1.386(3) . ?
C7 C8 1.387(3) . ?
C8 C9 1.389(3) . ?
C9 C10 1.385(3) . ?
C11 C12 1.507(3) . ?
C12 C17 1.390(3) . ?
C12 C13 1.400(3) . ?
C13 C14 1.380(3) . ?
C14 C15 1.391(2) . ?
C15 C16 1.389(2) . ?
C16 C17 1.392(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
O2 S1 O1 117.05(8) . . ?
O2 S1 N1 113.00(8) . . ?
O1 S1 N1 105.37(7) . . ?
O2 S1 C15 107.35(8) . . ?
O1 S1 C15 107.00(8) . . ?
N1 S1 C15 106.47(8) . . ?
C1 N1 S1 120.16(12) . . ?
C1 N2 C5 127.01(14) . . ?
C1 N2 C4 112.40(14) . . ?
C5 N2 C4 119.87(14) . . ?
N1 C1 N2 121.58(16) . . ?
N1 C1 C2 129.36(16) . . ?
N2 C1 C2 109.03(15) . . ?
C1 C2 C3 104.94(15) . . ?
C4 C3 C2 104.48(14) . . ?
N2 C4 C3 103.79(14) . . ?
C6 C5 C10 119.17(16) . . ?
C6 C5 N2 118.42(16) . . ?
C10 C5 N2 122.40(15) . . ?
C7 C6 C5 120.71(17) . . ?
C6 C7 C8 120.02(17) . . ?
C7 C8 C9 119.48(17) . . ?
C10 C9 C8 120.98(17) . . ?
C9 C10 C5 119.61(16) . . ?
C17 C12 C13 118.49(17) . . ?
C17 C12 C11 120.50(16) . . ?
C13 C12 C11 121.01(17) . . ?
C14 C13 C12 121.19(17) . . ?
C13 C14 C15 119.33(16) . . ?
C16 C15 C14 120.72(17) . . ?
C16 C15 S1 119.06(14) . . ?
C14 C15 S1 120.07(13) . . ?
C15 C16 C17 119.16(17) . . ?
C12 C17 C16 121.07(16) . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.50
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.368
_refine_diff_density_min         -0.516
_refine_diff_density_rms         0.094
####################################################################### 
# 
# 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_mo_cjj_0m
_database_code_depnum_ccdc_archive 'CCDC 1565961'
_audit_update_record             
;
2017-08-01 deposited with the CCDC.
2017-11-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C17 H18 N2 O2 S'
_chemical_formula_weight         314.39

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'
O O 0.0106 0.0060 '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                   7.4252(7)
_cell_length_b                   9.8673(10)
_cell_length_c                   11.2350(11)
_cell_angle_alpha                77.187(3)
_cell_angle_beta                 79.103(3)
_cell_angle_gamma                69.194(3)
_cell_volume                     744.80(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    7347
_cell_measurement_theta_min      2.24
_cell_measurement_theta_max      27.47

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.402
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             332
_exptl_absorpt_coefficient_mu    0.226
_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      120(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  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            15180
_diffrn_reflns_av_R_equivalents  0.0611
_diffrn_reflns_av_sigmaI/netI    0.0512
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.87
_diffrn_reflns_theta_max         27.55
_reflns_number_total             3404
_reflns_number_gt                2781
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_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)+(0.0649P)²+0.3148P] 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         3404
_refine_ls_number_parameters     201
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0558
_refine_ls_R_factor_gt           0.0418
_refine_ls_wR_factor_ref         0.1321
_refine_ls_wR_factor_gt          0.1133
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_restrained_S_all      1.096
_refine_ls_shift/su_max          0.003
_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 0.43697(7) 0.42494(5) 0.29827(4) 0.01621(15) Uani 1 1 d . . .
N1 N 0.7291(2) 0.03502(16) 0.42998(14) 0.0167(3) Uani 1 1 d . . .
N2 N 0.5412(2) 0.27423(17) 0.38582(14) 0.0181(3) Uani 1 1 d . . .
O1 O 0.3601(2) 0.40534(15) 0.19694(12) 0.0210(3) Uani 1 1 d . . .
O2 O 0.30146(19) 0.51745(14) 0.38041(12) 0.0200(3) Uani 1 1 d . . .
C1 C 1.0449(3) 0.7213(2) 0.0909(2) 0.0267(5) Uani 1 1 d . . .
H1A H 1.1099 0.6940 0.0111 0.040 Uiso 1 1 calc R . .
H1B H 1.1414 0.6936 0.1482 0.040 Uiso 1 1 calc R . .
H1C H 0.9780 0.8277 0.0807 0.040 Uiso 1 1 calc R . .
C2 C 0.8992(3) 0.6420(2) 0.14113(18) 0.0188(4) Uani 1 1 d . . .
C3 C 0.8717(3) 0.5882(2) 0.26685(17) 0.0189(4) Uani 1 1 d . . .
H3 H 0.9497 0.5983 0.3201 0.023 Uiso 1 1 calc R . .
C4 C 0.7330(3) 0.52044(19) 0.31549(16) 0.0164(4) Uani 1 1 d . . .
H4 H 0.7140 0.4862 0.4014 0.020 Uiso 1 1 calc R . .
C5 C 0.6218(3) 0.50331(19) 0.23646(16) 0.0153(4) Uani 1 1 d . . .
C6 C 0.6500(3) 0.5528(2) 0.11104(16) 0.0188(4) Uani 1 1 d . . .
H6 H 0.5754 0.5394 0.0574 0.023 Uiso 1 1 calc R . .
C7 C 0.7877(3) 0.6222(2) 0.06437(17) 0.0209(4) Uani 1 1 d . . .
H7 H 0.8060 0.6566 -0.0215 0.025 Uiso 1 1 calc R . .
C8 C 0.6462(3) 0.1505(2) 0.34602(17) 0.0167(4) Uani 1 1 d . . .
C9 C 0.6842(3) 0.1244(2) 0.21566(18) 0.0248(5) Uani 1 1 d . . .
H9A H 0.6185 0.0569 0.2080 0.037 Uiso 1 1 calc R . .
H9B H 0.8242 0.0811 0.1930 0.037 Uiso 1 1 calc R . .
H9C H 0.6347 0.2181 0.1609 0.037 Uiso 1 1 calc R . .
C10 C 0.8460(3) -0.1114(2) 0.39639(18) 0.0211(4) Uani 1 1 d . . .
H10A H 0.9597 -0.1045 0.3361 0.025 Uiso 1 1 calc R . .
H10B H 0.7667 -0.1501 0.3600 0.025 Uiso 1 1 calc R . .
C11 C 0.9113(3) -0.2112(2) 0.51594(18) 0.0210(4) Uani 1 1 d . . .
H11A H 0.8594 -0.2942 0.5356 0.025 Uiso 1 1 calc R . .
H11B H 1.0547 -0.2509 0.5103 0.025 Uiso 1 1 calc R . .
C12 C 0.8290(3) -0.1126(2) 0.61102(17) 0.0177(4) Uani 1 1 d . . .
C13 C 0.8456(3) -0.1456(2) 0.73503(18) 0.0215(4) Uani 1 1 d . . .
H13 H 0.9178 -0.2419 0.7709 0.026 Uiso 1 1 calc R . .
C14 C 0.7555(3) -0.0365(2) 0.80743(18) 0.0225(4) Uani 1 1 d . . .
H14 H 0.7655 -0.0584 0.8931 0.027 Uiso 1 1 calc R . .
C15 C 0.6512(3) 0.1040(2) 0.75445(17) 0.0214(4) Uani 1 1 d . . .
H15 H 0.5908 0.1776 0.8047 0.026 Uiso 1 1 calc R . .
C16 C 0.6330(3) 0.1399(2) 0.62892(17) 0.0184(4) Uani 1 1 d . . .
H16 H 0.5618 0.2365 0.5930 0.022 Uiso 1 1 calc R . .
C17 C 0.7229(3) 0.0291(2) 0.55827(16) 0.0160(4) 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 O2 1.4378(14) . ?
S1 O1 1.4426(14) . ?
S1 N2 1.6123(16) . ?
S1 C5 1.7663(19) . ?
N1 C8 1.346(2) . ?
N1 C17 1.422(2) . ?
N1 C10 1.487(2) . ?
N2 C8 1.316(2) . ?
C1 C2 1.508(3) . ?
C2 C7 1.388(3) . ?
C2 C3 1.398(3) . ?
C3 C4 1.386(3) . ?
C4 C5 1.393(2) . ?
C5 C6 1.387(2) . ?
C6 C7 1.387(3) . ?
C8 C9 1.500(3) . ?
C10 C11 1.526(3) . ?
C11 C12 1.500(3) . ?
C12 C13 1.377(3) . ?
C12 C17 1.398(3) . ?
C13 C14 1.392(3) . ?
C14 C15 1.386(3) . ?
C15 C16 1.396(3) . ?
C16 C17 1.392(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
O2 S1 O1 116.39(8) . . ?
O2 S1 N2 105.08(8) . . ?
O1 S1 N2 114.52(8) . . ?
O2 S1 C5 107.37(8) . . ?
O1 S1 C5 107.82(8) . . ?
N2 S1 C5 104.89(9) . . ?
C8 N1 C17 128.34(15) . . ?
C8 N1 C10 122.03(15) . . ?
C17 N1 C10 109.63(14) . . ?
C8 N2 S1 124.18(14) . . ?
C7 C2 C3 118.37(17) . . ?
C7 C2 C1 121.05(17) . . ?
C3 C2 C1 120.57(18) . . ?
C4 C3 C2 121.43(17) . . ?
C3 C4 C5 118.95(17) . . ?
C6 C5 C4 120.51(17) . . ?
C6 C5 S1 120.12(14) . . ?
C4 C5 S1 119.31(13) . . ?
C7 C6 C5 119.65(18) . . ?
C6 C7 C2 121.05(17) . . ?
N2 C8 N1 117.25(16) . . ?
N2 C8 C9 126.62(17) . . ?
N1 C8 C9 116.14(17) . . ?
N1 C10 C11 105.90(15) . . ?
C12 C11 C10 104.22(15) . . ?
C13 C12 C17 120.31(17) . . ?
C13 C12 C11 128.89(17) . . ?
C17 C12 C11 110.80(16) . . ?
C12 C13 C14 119.42(18) . . ?
C15 C14 C13 119.99(18) . . ?
C14 C15 C16 121.54(18) . . ?
C17 C16 C15 117.60(17) . . ?
C16 C17 C12 121.13(17) . . ?
C16 C17 N1 129.42(16) . . ?
C12 C17 N1 109.44(16) . . ?

_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_theta_full        27.55
_diffrn_measured_fraction_theta_full 0.991
_refine_diff_density_max         0.428
_refine_diff_density_min         -0.489
_refine_diff_density_rms         0.118
