# 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_a
_database_code_depnum_ccdc_archive 'CCDC 965153'
_audit_update_record             
;
2013-10-07 deposited with the CCDC.
2015-04-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C16 H19 N O S'
_chemical_formula_weight         273.38

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   'P2(1)2(1)2(1) '

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

_cell_length_a                   7.698(5)
_cell_length_b                   9.598(5)
_cell_length_c                   20.109(5)
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 90.000(5)
_cell_angle_gamma                90.000(5)
_cell_volume                     1485.8(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    327(2)
_cell_measurement_reflns_used    5695
_cell_measurement_theta_min      2.35
_cell_measurement_theta_max      25.68

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            YELLOW
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.222
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             584
_exptl_absorpt_coefficient_mu    0.210
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  0.9397
_exptl_absorpt_correction_T_max  0.9592
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      327(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_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            10429
_diffrn_reflns_av_R_equivalents  0.0271
_diffrn_reflns_av_sigmaI/netI    0.0214
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.03
_diffrn_reflns_theta_max         25.00
_reflns_number_total             2603
_reflns_number_gt                2435
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_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+0.4800P] 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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(12)
_refine_ls_number_reflns         2603
_refine_ls_number_parameters     165
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0520
_refine_ls_R_factor_gt           0.0496
_refine_ls_wR_factor_ref         0.1443
_refine_ls_wR_factor_gt          0.1409
_refine_ls_goodness_of_fit_ref   0.950
_refine_ls_restrained_S_all      0.950
_refine_ls_shift/su_max          0.000
_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 0.56535(11) 0.66358(8) 1.18910(4) 0.0720(3) Uani 1 1 d . . .
N1 N 0.4780(3) 1.3106(2) 0.87005(11) 0.0603(6) Uani 1 1 d . . .
C7 C 0.4790(3) 1.2067(3) 0.91728(12) 0.0495(6) Uani 1 1 d . . .
C14 C 0.3597(4) 0.5264(3) 1.11622(14) 0.0606(7) Uani 1 1 d . . .
H14 H 0.2857 0.4997 1.0820 0.073 Uiso 1 1 calc R . .
C9 C 0.5722(4) 1.1132(3) 1.02472(13) 0.0555(6) Uani 1 1 d . . .
H9 H 0.6350 1.1262 1.0637 0.067 Uiso 1 1 calc R . .
C2 C 0.3605(4) 1.3087(3) 0.81241(14) 0.0630(7) Uani 1 1 d . . .
H2A H 0.3267 1.4036 0.8021 0.076 Uiso 1 1 calc R . .
H2B H 0.2562 1.2578 0.8243 0.076 Uiso 1 1 calc R . .
C10 C 0.4850(3) 0.9875(3) 1.01557(13) 0.0538(6) Uani 1 1 d . . .
C6 C 0.3920(4) 0.9744(3) 0.95612(15) 0.0589(7) Uani 1 1 d . . .
H6 H 0.3315 0.8922 0.9480 0.071 Uiso 1 1 calc R . .
C11 C 0.4985(4) 0.8796(3) 1.06739(15) 0.0604(7) Uani 1 1 d . . .
H11 H 0.5646 0.9014 1.1047 0.073 Uiso 1 1 calc R . .
C4 C 0.5900(4) 1.4330(3) 0.87584(14) 0.0605(7) Uani 1 1 d . . .
H4A H 0.6207 1.4647 0.8316 0.073 Uiso 1 1 calc R . .
H4B H 0.6965 1.4062 0.8983 0.073 Uiso 1 1 calc R . .
C5 C 0.3869(3) 1.0807(3) 0.90837(13) 0.0550(6) Uani 1 1 d . . .
H5 H 0.3215 1.0680 0.8700 0.066 Uiso 1 1 calc R . .
C8 C 0.5696(4) 1.2201(3) 0.97817(12) 0.0538(6) Uani 1 1 d . . .
H8 H 0.6287 1.3024 0.9872 0.065 Uiso 1 1 calc R . .
C13 C 0.4405(4) 0.6475(3) 1.11807(14) 0.0615(7) Uani 1 1 d . . .
C12 C 0.4255(4) 0.7537(3) 1.06618(14) 0.0612(7) Uani 1 1 d . . .
H12 H 0.3591 0.7314 1.0290 0.073 Uiso 1 1 calc R . .
C16 C 0.5079(5) 0.5007(4) 1.21764(16) 0.0746(9) Uani 1 1 d . . .
H16 H 0.5465 0.4619 1.2573 0.089 Uiso 1 1 calc R . .
C3 C 0.5077(5) 1.5524(3) 0.91340(19) 0.0775(9) Uani 1 1 d . . .
H3A H 0.4018 1.5793 0.8917 0.116 Uiso 1 1 calc R . .
H3B H 0.5862 1.6301 0.9142 0.116 Uiso 1 1 calc R . .
H3C H 0.4829 1.5235 0.9581 0.116 Uiso 1 1 calc R . .
C15 C 0.3995(5) 0.4373(4) 1.17463(17) 0.0764(9) Uani 1 1 d . . .
H15 H 0.3548 0.3482 1.1808 0.092 Uiso 1 1 calc R . .
C1 C 0.4386(6) 1.2433(5) 0.75087(16) 0.0966(12) Uani 1 1 d . . .
H1A H 0.5456 1.2896 0.7401 0.145 Uiso 1 1 calc R . .
H1B H 0.3590 1.2525 0.7144 0.145 Uiso 1 1 calc R . .
H1C H 0.4609 1.1464 0.7590 0.145 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 C16 1.723(4) . ?
S1 C13 1.729(3) . ?
N1 C7 1.377(3) . ?
N1 C4 1.462(4) . ?
N1 C2 1.470(3) . ?
C7 C5 1.413(4) . ?
C7 C8 1.415(4) . ?
C14 C13 1.318(4) . ?
C14 C15 1.485(4) . ?
C14 H14 0.9300 . ?
C9 C8 1.389(4) . ?
C9 C10 1.393(4) . ?
C9 H9 0.9300 . ?
C2 C1 1.512(5) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C10 C6 1.399(4) . ?
C10 C11 1.473(4) . ?
C6 C5 1.401(4) . ?
C6 H6 0.9300 . ?
C11 C12 1.333(4) . ?
C11 H11 0.9300 . ?
C4 C3 1.511(4) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 H5 0.9300 . ?
C8 H8 0.9300 . ?
C13 C12 1.463(4) . ?
C12 H12 0.9300 . ?
C16 C15 1.347(5) . ?
C16 H16 0.9300 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C15 H15 0.9300 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?

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
C16 S1 C13 92.95(16) . . ?
C7 N1 C4 121.6(2) . . ?
C7 N1 C2 122.5(2) . . ?
C4 N1 C2 115.8(2) . . ?
N1 C7 C5 122.0(2) . . ?
N1 C7 C8 122.2(2) . . ?
C5 C7 C8 115.8(2) . . ?
C13 C14 C15 112.9(3) . . ?
C13 C14 H14 123.6 . . ?
C15 C14 H14 123.6 . . ?
C8 C9 C10 122.9(2) . . ?
C8 C9 H9 118.5 . . ?
C10 C9 H9 118.5 . . ?
N1 C2 C1 113.9(3) . . ?
N1 C2 H2A 108.8 . . ?
C1 C2 H2A 108.8 . . ?
N1 C2 H2B 108.8 . . ?
C1 C2 H2B 108.8 . . ?
H2A C2 H2B 107.7 . . ?
C9 C10 C6 115.9(2) . . ?
C9 C10 C11 118.8(2) . . ?
C6 C10 C11 125.3(3) . . ?
C10 C6 C5 122.3(2) . . ?
C10 C6 H6 118.9 . . ?
C5 C6 H6 118.9 . . ?
C12 C11 C10 126.5(3) . . ?
C12 C11 H11 116.8 . . ?
C10 C11 H11 116.8 . . ?
N1 C4 C3 113.7(2) . . ?
N1 C4 H4A 108.8 . . ?
C3 C4 H4A 108.8 . . ?
N1 C4 H4B 108.8 . . ?
C3 C4 H4B 108.8 . . ?
H4A C4 H4B 107.7 . . ?
C6 C5 C7 121.5(2) . . ?
C6 C5 H5 119.3 . . ?
C7 C5 H5 119.3 . . ?
C9 C8 C7 121.6(3) . . ?
C9 C8 H8 119.2 . . ?
C7 C8 H8 119.2 . . ?
C14 C13 C12 123.8(3) . . ?
C14 C13 S1 111.4(2) . . ?
C12 C13 S1 124.8(2) . . ?
C11 C12 C13 125.8(3) . . ?
C11 C12 H12 117.1 . . ?
C13 C12 H12 117.1 . . ?
C15 C16 S1 110.8(3) . . ?
C15 C16 H16 124.6 . . ?
S1 C16 H16 124.6 . . ?
C4 C3 H3A 109.5 . . ?
C4 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C4 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C16 C15 C14 112.0(3) . . ?
C16 C15 H15 124.0 . . ?
C14 C15 H15 124.0 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C4 N1 C7 C5 -172.4(2) . . . . ?
C2 N1 C7 C5 10.1(4) . . . . ?
C4 N1 C7 C8 8.7(4) . . . . ?
C2 N1 C7 C8 -168.8(2) . . . . ?
C7 N1 C2 C1 -93.2(4) . . . . ?
C4 N1 C2 C1 89.1(4) . . . . ?
C8 C9 C10 C6 -0.3(4) . . . . ?
C8 C9 C10 C11 178.9(3) . . . . ?
C9 C10 C6 C5 0.2(4) . . . . ?
C11 C10 C6 C5 -178.9(3) . . . . ?
C9 C10 C11 C12 -179.2(3) . . . . ?
C6 C10 C11 C12 0.0(5) . . . . ?
C7 N1 C4 C3 -89.7(3) . . . . ?
C2 N1 C4 C3 87.9(3) . . . . ?
C10 C6 C5 C7 1.3(4) . . . . ?
N1 C7 C5 C6 178.5(3) . . . . ?
C8 C7 C5 C6 -2.5(4) . . . . ?
C10 C9 C8 C7 -1.0(4) . . . . ?
N1 C7 C8 C9 -178.7(3) . . . . ?
C5 C7 C8 C9 2.3(4) . . . . ?
C15 C14 C13 C12 179.1(3) . . . . ?
C15 C14 C13 S1 -0.7(3) . . . . ?
C16 S1 C13 C14 0.2(2) . . . . ?
C16 S1 C13 C12 -179.6(3) . . . . ?
C10 C11 C12 C13 179.9(3) . . . . ?
C14 C13 C12 C11 176.9(3) . . . . ?
S1 C13 C12 C11 -3.3(4) . . . . ?
C13 S1 C16 C15 0.4(3) . . . . ?
S1 C16 C15 C14 -0.8(4) . . . . ?
C13 C14 C15 C16 1.0(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         0.318
_refine_diff_density_min         -0.225
_refine_diff_density_rms         0.051
####################################################################### 
# 
# 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_20131028h_0m
_database_code_depnum_ccdc_archive 'CCDC 991562'
_audit_update_record             
;
2014-03-13 deposited with the CCDC.
2015-04-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C17 H18 N O S'
_chemical_formula_sum            'C17 H18 N O S'
_chemical_formula_weight         284.38

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'
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'
H H 0.0000 0.0000 '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_b_c_a

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

_cell_length_a                   8.455(2)
_cell_length_b                   19.449(5)
_cell_length_c                   19.449
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     3198.2(11)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4500
_cell_measurement_theta_min      2.34
_cell_measurement_theta_max      21.21

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.181
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1208
_exptl_absorpt_coefficient_mu    0.198
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9504
_exptl_absorpt_correction_T_max  0.9653
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(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 Smart Apex CCD'
_diffrn_measurement_method       'phiand omega.scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            12019
_diffrn_reflns_av_R_equivalents  0.0444
_diffrn_reflns_av_sigmaI/netI    0.0462
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.83
_diffrn_reflns_theta_max         23.24
_reflns_number_total             1763
_reflns_number_gt                1108
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SMART'
_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)+(0.1046P)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    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         1763
_refine_ls_number_parameters     203
_refine_ls_number_restraints     62
_refine_ls_R_factor_all          0.0868
_refine_ls_R_factor_gt           0.0550
_refine_ls_wR_factor_ref         0.1687
_refine_ls_wR_factor_gt          0.1517
_refine_ls_goodness_of_fit_ref   0.944
_refine_ls_restrained_S_all      0.955
_refine_ls_shift/su_max          0.000
_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
C1 C 0.4282(6) 0.6302(2) 0.1471(3) 0.1135(16) Uani 1 1 d . . .
H1 H 0.4483 0.6713 0.1244 0.136 Uiso 1 1 calc R . .
C2 C 0.5053(5) 0.6109(2) 0.2036(3) 0.0954(12) Uani 1 1 d . . .
H2 H 0.5863 0.6361 0.2240 0.115 Uiso 1 1 calc R . .
C3 C 0.4497(4) 0.54895(17) 0.22797(16) 0.0670(8) Uani 1 1 d . . .
H3 H 0.4875 0.5283 0.2678 0.080 Uiso 1 1 calc R . .
C4 C 0.3334(4) 0.52066(18) 0.18789(16) 0.0663(8) Uani 1 1 d . . .
C5 C 0.2442(4) 0.45628(18) 0.19533(15) 0.0638(8) Uani 1 1 d . . .
C6 C 0.2803(4) 0.41214(18) 0.25328(15) 0.0634(8) Uani 1 1 d . . .
H6 H 0.3578 0.4255 0.2845 0.076 Uiso 1 1 calc R . .
C7 C 0.2047(4) 0.35291(18) 0.26261(15) 0.0638(8) Uani 1 1 d . . .
H7 H 0.1314 0.3416 0.2288 0.077 Uiso 1 1 calc R . .
C8 C 0.2204(3) 0.30349(17) 0.31799(15) 0.0622(8) Uani 1 1 d . . .
C9 C 0.3201(4) 0.31169(18) 0.37390(16) 0.0669(9) Uani 1 1 d . . .
H9 H 0.3856 0.3501 0.3757 0.080 Uiso 1 1 calc R . .
C10 C 0.3254(4) 0.26512(16) 0.42668(16) 0.0697(9) Uani 1 1 d . . .
H10 H 0.3943 0.2725 0.4632 0.084 Uiso 1 1 calc R . .
C11 C 0.2284(4) 0.20642(19) 0.42665(16) 0.0712(9) Uani 1 1 d . A .
C12 C 0.1310(4) 0.19728(19) 0.36930(17) 0.0775(10) Uani 1 1 d . . .
H12 H 0.0681 0.1582 0.3662 0.093 Uiso 1 1 calc R . .
C13 C 0.1268(4) 0.24507(18) 0.31766(17) 0.0752(10) Uani 1 1 d . . .
H13 H 0.0584 0.2380 0.2809 0.090 Uiso 1 1 calc R . .
C14 C 0.3542(15) 0.1671(10) 0.5323(6) 0.093(4) Uani 0.415(9) 1 d PDU A 1
H14 H 0.4549 0.1479 0.5323 0.112 Uiso 0.415(9) 1 calc PR A 1
C15 C 0.2829(13) 0.2115(7) 0.5848(6) 0.103(3) Uani 0.415(9) 1 d PDU A 1
H15A H 0.2705 0.2571 0.5666 0.155 Uiso 0.415(9) 1 calc PR A 1
H15B H 0.3503 0.2129 0.6244 0.155 Uiso 0.415(9) 1 calc PR A 1
H15C H 0.1814 0.1935 0.5975 0.155 Uiso 0.415(9) 1 calc PR A 1
C14' C 0.3060(12) 0.1725(7) 0.5456(5) 0.096(3) Uani 0.585(9) 1 d PDU A 2
H14' H 0.2695 0.2028 0.5791 0.115 Uiso 0.585(9) 1 calc PR A 2
C15' C 0.4470(11) 0.1308(6) 0.5509(5) 0.129(3) Uani 0.585(9) 1 d PDU A 2
H15D H 0.4188 0.0831 0.5476 0.193 Uiso 0.585(9) 1 calc PR A 2
H15E H 0.4974 0.1391 0.5943 0.193 Uiso 0.585(9) 1 calc PR A 2
H15F H 0.5184 0.1424 0.5143 0.193 Uiso 0.585(9) 1 calc PR A 2
C16 C 0.1324(6) 0.0982(2) 0.4779(2) 0.1009(14) Uani 1 1 d D A .
H16A H 0.0289 0.1102 0.4601 0.121 Uiso 1 1 calc R . .
H16B H 0.1182 0.0820 0.5247 0.121 Uiso 1 1 calc R . .
C17 C 0.1978(7) 0.0408(2) 0.4358(2) 0.1205(18) Uani 1 1 d D . .
H17A H 0.2208 0.0572 0.3903 0.181 Uiso 1 1 calc R . .
H17B H 0.1216 0.0043 0.4332 0.181 Uiso 1 1 calc R . .
H17C H 0.2931 0.0240 0.4567 0.181 Uiso 1 1 calc R . .
N2 N 0.2299(4) 0.15968(17) 0.47931(15) 0.0945(11) Uani 1 1 d D . .
O1 O 0.1402(3) 0.44206(12) 0.15325(11) 0.0789(7) Uani 1 1 d . . .
S1 S 0.29121(16) 0.57346(8) 0.12080(6) 0.1073(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
C1 C2 1.331(6) . ?
C1 S1 1.680(6) . ?
C1 H1 0.9300 . ?
C2 C3 1.378(6) . ?
C2 H2 0.9300 . ?
C3 C4 1.370(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.469(5) . ?
C4 S1 1.698(4) . ?
C5 O1 1.232(4) . ?
C5 C6 1.449(5) . ?
C6 C7 1.330(5) . ?
C6 H6 0.9300 . ?
C7 C8 1.450(5) . ?
C7 H7 0.9300 . ?
C8 C9 1.385(4) . ?
C8 C13 1.385(5) . ?
C9 C10 1.370(5) . ?
C9 H9 0.9300 . ?
C10 C11 1.406(5) . ?
C10 H10 0.9300 . ?
C11 N2 1.370(5) . ?
C11 C12 1.398(5) . ?
C12 C13 1.369(5) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C14 C15 1.466(10) . ?
C14 N2 1.478(9) . ?
C14 H14 0.9300 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C14' C15' 1.446(9) . ?
C14' N2 1.462(7) . ?
C14' H14' 0.9300 . ?
C15' H15D 0.9600 . ?
C15' H15E 0.9600 . ?
C15' H15F 0.9600 . ?
C16 N2 1.453(4) . ?
C16 C17 1.490(6) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?

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
C2 C1 S1 113.9(3) . . ?
C2 C1 H1 123.1 . . ?
S1 C1 H1 123.1 . . ?
C1 C2 C3 111.3(4) . . ?
C1 C2 H2 124.4 . . ?
C3 C2 H2 124.4 . . ?
C4 C3 C2 113.6(4) . . ?
C4 C3 H3 123.2 . . ?
C2 C3 H3 123.2 . . ?
C3 C4 C5 130.9(3) . . ?
C3 C4 S1 110.2(3) . . ?
C5 C4 S1 118.9(2) . . ?
O1 C5 C6 122.3(3) . . ?
O1 C5 C4 119.5(3) . . ?
C6 C5 C4 118.2(3) . . ?
C7 C6 C5 121.2(3) . . ?
C7 C6 H6 119.4 . . ?
C5 C6 H6 119.4 . . ?
C6 C7 C8 129.2(3) . . ?
C6 C7 H7 115.4 . . ?
C8 C7 H7 115.4 . . ?
C9 C8 C13 116.5(3) . . ?
C9 C8 C7 124.3(3) . . ?
C13 C8 C7 119.2(3) . . ?
C10 C9 C8 122.2(3) . . ?
C10 C9 H9 118.9 . . ?
C8 C9 H9 118.9 . . ?
C9 C10 C11 121.2(3) . . ?
C9 C10 H10 119.4 . . ?
C11 C10 H10 119.4 . . ?
N2 C11 C12 121.2(3) . . ?
N2 C11 C10 122.2(3) . . ?
C12 C11 C10 116.6(3) . . ?
C13 C12 C11 120.9(3) . . ?
C13 C12 H12 119.5 . . ?
C11 C12 H12 119.5 . . ?
C12 C13 C8 122.6(3) . . ?
C12 C13 H13 118.7 . . ?
C8 C13 H13 118.7 . . ?
C15 C14 N2 104.5(9) . . ?
C15 C14 H14 127.7 . . ?
N2 C14 H14 127.7 . . ?
C15' C14' N2 109.2(8) . . ?
C15' C14' H14' 125.4 . . ?
N2 C14' H14' 125.4 . . ?
C14' C15' H15D 109.5 . . ?
C14' C15' H15E 109.5 . . ?
H15D C15' H15E 109.5 . . ?
C14' C15' H15F 109.5 . . ?
H15D C15' H15F 109.5 . . ?
H15E C15' H15F 109.5 . . ?
N2 C16 C17 114.6(4) . . ?
N2 C16 H16A 108.6 . . ?
C17 C16 H16A 108.6 . . ?
N2 C16 H16B 108.6 . . ?
C17 C16 H16B 108.6 . . ?
H16A C16 H16B 107.6 . . ?
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 . . ?
C11 N2 C16 121.8(3) . . ?
C11 N2 C14' 123.4(6) . . ?
C16 N2 C14' 114.0(6) . . ?
C11 N2 C14 117.6(9) . . ?
C16 N2 C14 119.8(9) . . ?
C14' N2 C14 19.3(7) . . ?
C1 S1 C4 91.0(2) . . ?

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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S1 C1 C2 C3 -1.7(5) . . . . ?
C1 C2 C3 C4 2.1(5) . . . . ?
C2 C3 C4 C5 179.9(3) . . . . ?
C2 C3 C4 S1 -1.5(3) . . . . ?
C3 C4 C5 O1 178.0(3) . . . . ?
S1 C4 C5 O1 -0.5(4) . . . . ?
C3 C4 C5 C6 -0.9(5) . . . . ?
S1 C4 C5 C6 -179.3(2) . . . . ?
O1 C5 C6 C7 1.7(5) . . . . ?
C4 C5 C6 C7 -179.5(3) . . . . ?
C5 C6 C7 C8 -177.7(3) . . . . ?
C6 C7 C8 C9 1.7(5) . . . . ?
C6 C7 C8 C13 179.1(3) . . . . ?
C13 C8 C9 C10 -0.7(5) . . . . ?
C7 C8 C9 C10 176.8(3) . . . . ?
C8 C9 C10 C11 -0.3(5) . . . . ?
C9 C10 C11 N2 -179.0(4) . . . . ?
C9 C10 C11 C12 1.9(5) . . . . ?
N2 C11 C12 C13 178.2(4) . . . . ?
C10 C11 C12 C13 -2.7(5) . . . . ?
C11 C12 C13 C8 1.8(6) . . . . ?
C9 C8 C13 C12 -0.1(5) . . . . ?
C7 C8 C13 C12 -177.7(3) . . . . ?
C12 C11 N2 C16 0.8(6) . . . . ?
C10 C11 N2 C16 -178.3(4) . . . . ?
C12 C11 N2 C14' -168.3(6) . . . . ?
C10 C11 N2 C14' 12.7(8) . . . . ?
C12 C11 N2 C14 170.3(7) . . . . ?
C10 C11 N2 C14 -8.8(8) . . . . ?
C17 C16 N2 C11 80.3(5) . . . . ?
C17 C16 N2 C14' -109.7(6) . . . . ?
C17 C16 N2 C14 -89.0(7) . . . . ?
C15' C14' N2 C11 -108.7(9) . . . . ?
C15' C14' N2 C16 81.5(10) . . . . ?
C15' C14' N2 C14 -30(3) . . . . ?
C15 C14 N2 C11 90.7(12) . . . . ?
C15 C14 N2 C16 -99.6(12) . . . . ?
C15 C14 N2 C14' -22(3) . . . . ?
C2 C1 S1 C4 0.7(4) . . . . ?
C3 C4 S1 C1 0.5(3) . . . . ?
C5 C4 S1 C1 179.2(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.767
_diffrn_reflns_theta_full        23.24
_diffrn_measured_fraction_theta_full 0.767
_refine_diff_density_max         0.167
_refine_diff_density_min         -0.156
_refine_diff_density_rms         0.048
####################################################################### 
# 
# 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_k
_database_code_depnum_ccdc_archive 'CCDC 991563'
_audit_update_record             
;
2014-03-13 deposited with the CCDC.
2015-04-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C25 H19 N O S'
_chemical_formula_sum            'C25 H19 N O S'
_chemical_formula_weight         381.47

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   '

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

_cell_length_a                   7.049(5)
_cell_length_b                   7.957(5)
_cell_length_c                   18.198(5)
_cell_angle_alpha                77.582(5)
_cell_angle_beta                 86.058(5)
_cell_angle_gamma                85.366(5)
_cell_volume                     992.2(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    4316
_cell_measurement_theta_min      2.63
_cell_measurement_theta_max      26.94

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.277
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             400
_exptl_absorpt_coefficient_mu    0.178
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9485
_exptl_absorpt_correction_T_max  0.9653
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_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            7094
_diffrn_reflns_av_R_equivalents  0.0163
_diffrn_reflns_av_sigmaI/netI    0.0205
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.15
_diffrn_reflns_theta_max         25.00
_reflns_number_total             3465
_reflns_number_gt                2962
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SMART'
_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)+(0.0867P)²+0.1275P] 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         3465
_refine_ls_number_parameters     299
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0462
_refine_ls_R_factor_gt           0.0385
_refine_ls_wR_factor_ref         0.1313
_refine_ls_wR_factor_gt          0.1203
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_restrained_S_all      1.049
_refine_ls_shift/su_max          0.020
_refine_ls_shift/su_mean         0.003

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
C1 C 0.3992(2) 1.1851(2) 0.84073(8) 0.0436(4) Uani 1 1 d . . .
C2 C 0.5830(3) 1.2121(3) 0.85503(11) 0.0618(5) Uani 1 1 d . . .
H2 H 0.6832 1.1347 0.8457 0.074 Uiso 1 1 calc R . .
C3 C 0.6182(3) 1.3541(3) 0.88325(12) 0.0719(6) Uani 1 1 d . . .
H3 H 0.7425 1.3722 0.8922 0.086 Uiso 1 1 calc R . .
C4 C 0.4722(3) 1.4683(2) 0.89820(11) 0.0653(5) Uani 1 1 d . . .
H4 H 0.4966 1.5626 0.9179 0.078 Uiso 1 1 calc R . .
C5 C 0.2906(3) 1.4424(2) 0.88390(11) 0.0605(5) Uani 1 1 d . . .
H5 H 0.1908 1.5196 0.8938 0.073 Uiso 1 1 calc R . .
C6 C 0.2537(2) 1.3024(2) 0.85485(9) 0.0517(4) Uani 1 1 d . . .
H6 H 0.1295 1.2870 0.8447 0.062 Uiso 1 1 calc R . .
C7 C 0.1998(2) 0.94639(19) 0.84461(9) 0.0439(4) Uani 1 1 d . . .
C8 C 0.1789(3) 0.8972(2) 0.92234(9) 0.0535(4) Uani 1 1 d . . .
H8 H 0.2715 0.9208 0.9520 0.064 Uiso 1 1 calc R . .
C9 C 0.0216(3) 0.8136(2) 0.95591(11) 0.0630(5) Uani 1 1 d . . .
H9 H 0.0073 0.7837 1.0082 0.076 Uiso 1 1 calc R . .
C10 C -0.1138(3) 0.7742(2) 0.91319(12) 0.0648(5) Uani 1 1 d . . .
H10 H -0.2190 0.7166 0.9361 0.078 Uiso 1 1 calc R . .
C11 C -0.0927(2) 0.8207(2) 0.83578(12) 0.0598(5) Uani 1 1 d . . .
H11 H -0.1841 0.7933 0.8065 0.072 Uiso 1 1 calc R . .
C12 C 0.0628(2) 0.9076(2) 0.80093(9) 0.0497(4) Uani 1 1 d . . .
H12 H 0.0750 0.9396 0.7487 0.060 Uiso 1 1 calc R . .
C13 C 0.4530(2) 1.0106(2) 0.74414(8) 0.0419(4) Uani 1 1 d . . .
C14 C 0.5345(2) 1.1444(2) 0.69233(9) 0.0464(4) Uani 1 1 d . . .
H14 H 0.5269 1.2547 0.7022 0.056 Uiso 1 1 calc R . .
C15 C 0.6261(2) 1.1140(2) 0.62675(9) 0.0464(4) Uani 1 1 d . . .
H15 H 0.6811 1.2046 0.5933 0.056 Uiso 1 1 calc R . .
C16 C 0.6390(2) 0.95147(19) 0.60900(8) 0.0419(4) Uani 1 1 d . . .
C17 C 0.5590(2) 0.8180(2) 0.66145(9) 0.0438(4) Uani 1 1 d . . .
H17 H 0.5669 0.7077 0.6515 0.053 Uiso 1 1 calc R . .
C18 C 0.4683(2) 0.8464(2) 0.72779(9) 0.0455(4) Uani 1 1 d . . .
H18 H 0.4168 0.7550 0.7620 0.055 Uiso 1 1 calc R . .
C19 C 0.7300(2) 0.9315(2) 0.53674(8) 0.0448(4) Uani 1 1 d . . .
H19 H 0.7847 1.0288 0.5083 0.054 Uiso 1 1 calc R . .
C20 C 0.7460(2) 0.7942(2) 0.50555(8) 0.0455(4) Uani 1 1 d . A .
H20 H 0.6957 0.6921 0.5312 0.055 Uiso 1 1 calc R . .
C21 C 0.8427(2) 0.8024(2) 0.43083(8) 0.0414(4) Uani 1 1 d . . .
N1 N 0.3599(2) 1.04014(18) 0.81153(8) 0.0514(4) Uani 1 1 d . . .
O1 O 0.90407(18) 0.93636(14) 0.39364(6) 0.0556(3) Uani 1 1 d . A .
S1 S 0.7751(4) 0.4557(3) 0.43837(18) 0.0574(4) Uani 0.755(3) 1 d P A 1
C23 C 0.970(2) 0.640(2) 0.3292(10) 0.054(2) Uani 0.755(3) 1 d P A 1
H23 H 1.0183 0.7353 0.2967 0.064 Uiso 0.755(3) 1 calc PR A 1
C22 C 0.869(2) 0.641(2) 0.3996(8) 0.0381(16) Uani 0.755(3) 1 d P A 1
C24 C 0.9851(15) 0.4685(12) 0.3163(6) 0.0589(16) Uani 0.755(3) 1 d P A 1
H24 H 1.0574 0.4339 0.2768 0.071 Uiso 0.755(3) 1 calc PR A 1
C25 C 0.8762(8) 0.3589(7) 0.3713(3) 0.0546(13) Uani 0.755(3) 1 d P A 1
H25 H 0.8620 0.2442 0.3703 0.065 Uiso 0.755(3) 1 calc PR A 1
C23' C 0.805(5) 0.494(3) 0.434(2) 0.077(11) Uani 0.245(3) 1 d P A 2
H23' H 0.7517 0.4725 0.4827 0.092 Uiso 0.245(3) 1 calc PR A 2
S1' S 1.006(3) 0.628(2) 0.3288(9) 0.070(2) Uani 0.245(3) 1 d P A 2
C22' C 0.871(8) 0.662(7) 0.402(3) 0.065(14) Uani 0.245(3) 1 d P A 2
C25' C 0.942(5) 0.431(4) 0.332(2) 0.069(7) Uani 0.245(3) 1 d P A 2
H25' H 0.9853 0.3703 0.2948 0.083 Uiso 0.245(3) 1 calc PR A 2
C24' C 0.818(3) 0.361(3) 0.3927(13) 0.075(6) Uani 0.245(3) 1 d P A 2
H24' H 0.7605 0.2562 0.4032 0.090 Uiso 0.245(3) 1 calc PR A 2


_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
C1 C6 1.378(2) . ?
C1 C2 1.381(3) . ?
C1 N1 1.423(2) . ?
C2 C3 1.384(3) . ?
C2 H2 0.9300 . ?
C3 C4 1.370(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.364(3) . ?
C4 H4 0.9300 . ?
C5 C6 1.381(2) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 C8 1.385(2) . ?
C7 C12 1.386(2) . ?
C7 N1 1.429(2) . ?
C8 C9 1.377(3) . ?
C8 H8 0.9300 . ?
C9 C10 1.367(3) . ?
C9 H9 0.9300 . ?
C10 C11 1.378(3) . ?
C10 H10 0.9300 . ?
C11 C12 1.386(3) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C14 1.394(2) . ?
C13 C18 1.396(2) . ?
C13 N1 1.4067(19) . ?
C14 C15 1.376(2) . ?
C14 H14 0.9300 . ?
C15 C16 1.393(2) . ?
C15 H15 0.9300 . ?
C16 C17 1.394(2) . ?
C16 C19 1.457(2) . ?
C17 C18 1.380(2) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 C20 1.329(2) . ?
C19 H19 0.9300 . ?
C20 C21 1.469(2) . ?
C20 H20 0.9300 . ?
C21 O1 1.2273(19) . ?
C21 C22' 1.33(6) . ?
C21 C22 1.505(18) . ?
S1 C22 1.661(16) . ?
S1 C25 1.670(7) . ?
C23 C22 1.42(2) . ?
C23 C24 1.43(2) . ?
C23 H23 0.9300 . ?
C24 C25 1.406(7) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
C23' C24' 1.42(4) . ?
C23' C22' 1.43(6) . ?
C23' H23' 0.9300 . ?
S1' C22' 1.65(7) . ?
S1' C25' 1.65(4) . ?
C25' C24' 1.41(2) . ?
C25' H25' 0.9300 . ?
C24' H24' 0.9300 . ?

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 C1 C2 118.66(16) . . ?
C6 C1 N1 120.37(15) . . ?
C2 C1 N1 120.96(15) . . ?
C1 C2 C3 120.04(17) . . ?
C1 C2 H2 120.0 . . ?
C3 C2 H2 120.0 . . ?
C4 C3 C2 120.82(19) . . ?
C4 C3 H3 119.6 . . ?
C2 C3 H3 119.6 . . ?
C5 C4 C3 119.28(18) . . ?
C5 C4 H4 120.4 . . ?
C3 C4 H4 120.4 . . ?
C4 C5 C6 120.51(17) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 H5 119.7 . . ?
C1 C6 C5 120.68(17) . . ?
C1 C6 H6 119.7 . . ?
C5 C6 H6 119.7 . . ?
C8 C7 C12 119.31(15) . . ?
C8 C7 N1 119.05(15) . . ?
C12 C7 N1 121.61(14) . . ?
C9 C8 C7 120.34(17) . . ?
C9 C8 H8 119.8 . . ?
C7 C8 H8 119.8 . . ?
C10 C9 C8 120.67(18) . . ?
C10 C9 H9 119.7 . . ?
C8 C9 H9 119.7 . . ?
C9 C10 C11 119.33(17) . . ?
C9 C10 H10 120.3 . . ?
C11 C10 H10 120.3 . . ?
C10 C11 C12 120.89(18) . . ?
C10 C11 H11 119.6 . . ?
C12 C11 H11 119.6 . . ?
C11 C12 C7 119.44(16) . . ?
C11 C12 H12 120.3 . . ?
C7 C12 H12 120.3 . . ?
C14 C13 C18 118.28(14) . . ?
C14 C13 N1 120.81(14) . . ?
C18 C13 N1 120.91(14) . . ?
C15 C14 C13 120.36(15) . . ?
C15 C14 H14 119.8 . . ?
C13 C14 H14 119.8 . . ?
C14 C15 C16 121.97(14) . . ?
C14 C15 H15 119.0 . . ?
C16 C15 H15 119.0 . . ?
C15 C16 C17 117.32(14) . . ?
C15 C16 C19 118.71(14) . . ?
C17 C16 C19 123.96(14) . . ?
C18 C17 C16 121.30(15) . . ?
C18 C17 H17 119.3 . . ?
C16 C17 H17 119.3 . . ?
C17 C18 C13 120.76(14) . . ?
C17 C18 H18 119.6 . . ?
C13 C18 H18 119.6 . . ?
C20 C19 C16 129.35(15) . . ?
C20 C19 H19 115.3 . . ?
C16 C19 H19 115.3 . . ?
C19 C20 C21 120.55(15) . . ?
C19 C20 H20 119.7 . . ?
C21 C20 H20 119.7 . . ?
O1 C21 C22' 118(3) . . ?
O1 C21 C20 121.87(15) . . ?
C22' C21 C20 120(3) . . ?
O1 C21 C22 119.2(6) . . ?
C22' C21 C22 2(3) . . ?
C20 C21 C22 119.0(6) . . ?
C13 N1 C1 120.48(13) . . ?
C13 N1 C7 120.93(13) . . ?
C1 N1 C7 117.57(12) . . ?
C22 S1 C25 92.4(7) . . ?
C22 C23 C24 109.2(13) . . ?
C22 C23 H23 125.4 . . ?
C24 C23 H23 125.4 . . ?
C23 C22 C21 121.3(12) . . ?
C23 C22 S1 113.6(13) . . ?
C21 C22 S1 125.0(10) . . ?
C25 C24 C23 111.1(10) . . ?
C25 C24 H24 124.5 . . ?
C23 C24 H24 124.5 . . ?
C24 C25 S1 113.1(6) . . ?
C24 C25 H25 123.5 . . ?
S1 C25 H25 123.5 . . ?
C24' C23' C22' 123(4) . . ?
C24' C23' H23' 118.7 . . ?
C22' C23' H23' 118.7 . . ?
C22' S1' C25' 96(2) . . ?
C21 C22' C23' 128(5) . . ?
C21 C22' S1' 130(4) . . ?
C23' C22' S1' 102(4) . . ?
C24' C25' S1' 117(3) . . ?
C24' C25' H25' 121.7 . . ?
S1' C25' H25' 121.7 . . ?
C25' C24' C23' 100(3) . . ?
C25' C24' H24' 130.0 . . ?
C23' C24' H24' 130.0 . . ?

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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 0.3(3) . . . . ?
N1 C1 C2 C3 179.85(17) . . . . ?
C1 C2 C3 C4 0.8(3) . . . . ?
C2 C3 C4 C5 -1.0(3) . . . . ?
C3 C4 C5 C6 0.2(3) . . . . ?
C2 C1 C6 C5 -1.1(3) . . . . ?
N1 C1 C6 C5 179.33(15) . . . . ?
C4 C5 C6 C1 0.9(3) . . . . ?
C12 C7 C8 C9 -1.3(3) . . . . ?
N1 C7 C8 C9 177.06(15) . . . . ?
C7 C8 C9 C10 1.6(3) . . . . ?
C8 C9 C10 C11 -0.7(3) . . . . ?
C9 C10 C11 C12 -0.4(3) . . . . ?
C10 C11 C12 C7 0.7(3) . . . . ?
C8 C7 C12 C11 0.1(2) . . . . ?
N1 C7 C12 C11 -178.15(15) . . . . ?
C18 C13 C14 C15 0.5(2) . . . . ?
N1 C13 C14 C15 179.68(15) . . . . ?
C13 C14 C15 C16 0.9(3) . . . . ?
C14 C15 C16 C17 -1.5(2) . . . . ?
C14 C15 C16 C19 176.96(15) . . . . ?
C15 C16 C17 C18 0.9(2) . . . . ?
C19 C16 C17 C18 -177.52(14) . . . . ?
C16 C17 C18 C13 0.4(3) . . . . ?
C14 C13 C18 C17 -1.1(2) . . . . ?
N1 C13 C18 C17 179.69(14) . . . . ?
C15 C16 C19 C20 -174.50(17) . . . . ?
C17 C16 C19 C20 3.9(3) . . . . ?
C16 C19 C20 C21 179.26(15) . . . . ?
C19 C20 C21 O1 -3.1(2) . . . . ?
C19 C20 C21 C22' 175(2) . . . . ?
C19 C20 C21 C22 176.0(5) . . . . ?
C14 C13 N1 C1 -21.1(2) . . . . ?
C18 C13 N1 C1 158.06(15) . . . . ?
C14 C13 N1 C7 147.00(16) . . . . ?
C18 C13 N1 C7 -33.8(2) . . . . ?
C6 C1 N1 C13 123.81(17) . . . . ?
C2 C1 N1 C13 -55.8(2) . . . . ?
C6 C1 N1 C7 -44.7(2) . . . . ?
C2 C1 N1 C7 135.70(18) . . . . ?
C8 C7 N1 C13 142.79(16) . . . . ?
C12 C7 N1 C13 -38.9(2) . . . . ?
C8 C7 N1 C1 -48.7(2) . . . . ?
C12 C7 N1 C1 129.54(16) . . . . ?
C24 C23 C22 C21 175.9(10) . . . . ?
C24 C23 C22 S1 -8.3(16) . . . . ?
O1 C21 C22 C23 2.2(13) . . . . ?
C22' C21 C22 C23 -30(88) . . . . ?
C20 C21 C22 C23 -176.9(10) . . . . ?
O1 C21 C22 S1 -173.1(5) . . . . ?
C22' C21 C22 S1 155(89) . . . . ?
C20 C21 C22 S1 7.7(10) . . . . ?
C25 S1 C22 C23 5.2(11) . . . . ?
C25 S1 C22 C21 -179.2(8) . . . . ?
C22 C23 C24 C25 7.7(16) . . . . ?
C23 C24 C25 S1 -4.2(13) . . . . ?
C22 S1 C25 C24 -0.5(8) . . . . ?
O1 C21 C22' C23' -177(3) . . . . ?
C20 C21 C22' C23' 5(5) . . . . ?
C22 C21 C22' C23' -28(86) . . . . ?
O1 C21 C22' S1' 11(5) . . . . ?
C20 C21 C22' S1' -168(3) . . . . ?
C22 C21 C22' S1' 159(92) . . . . ?
C24' C23' C22' C21 170(3) . . . . ?
C24' C23' C22' S1' -16(4) . . . . ?
C25' S1' C22' C21 -176(4) . . . . ?
C25' S1' C22' C23' 10(3) . . . . ?
C22' S1' C25' C24' -4(3) . . . . ?
S1' C25' C24' C23' -4(3) . . . . ?
C22' C23' C24' C25' 13(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.989
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.989
_refine_diff_density_max         0.324
_refine_diff_density_min         -0.268
_refine_diff_density_rms         0.052
####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 991564'
_audit_update_record             
;
2014-03-13 deposited with the CCDC.
2015-04-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C29 H27 N O3 S'
_chemical_formula_sum            'C29 H27 N O3 S'
_chemical_formula_weight         469.58

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                   12.232(5)
_cell_length_b                   24.846(5)
_cell_length_c                   16.810(5)
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 100.355(5)
_cell_angle_gamma                90.000(5)
_cell_volume                     5026(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    2841
_cell_measurement_theta_min      2.36
_cell_measurement_theta_max      20.32

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.241
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1984
_exptl_absorpt_coefficient_mu    0.159
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9538
_exptl_absorpt_correction_T_max  0.9689
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_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            35806
_diffrn_reflns_av_R_equivalents  0.0748
_diffrn_reflns_av_sigmaI/netI    0.0720
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.64
_diffrn_reflns_theta_max         25.00
_reflns_number_total             8845
_reflns_number_gt                3937
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_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)+(0.1000P)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         8845
_refine_ls_number_parameters     617
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.1603
_refine_ls_R_factor_gt           0.0647
_refine_ls_wR_factor_ref         0.2159
_refine_ls_wR_factor_gt          0.1613
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_restrained_S_all      1.018
_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 0.68923(10) 0.56531(5) 0.87616(8) 0.0846(4) Uani 1 1 d . . .
S2 S 0.30616(11) -0.17330(5) 0.58890(9) 0.0883(5) Uani 1 1 d . . .
O2 O 0.3051(2) 0.42643(11) 0.64194(17) 0.0740(8) Uani 1 1 d . . .
N1 N 0.4650(3) 0.15386(12) 0.9217(2) 0.0620(9) Uani 1 1 d . . .
O6 O 0.7761(2) 0.45590(11) 0.89775(17) 0.0713(8) Uani 1 1 d . . .
O4 O 0.6972(3) -0.03228(11) 0.86809(17) 0.0784(9) Uani 1 1 d . . .
N2 N 0.5499(3) 0.23763(13) 0.6330(2) 0.0701(10) Uani 1 1 d . . .
C46 C 0.5129(3) 0.20464(15) 0.9237(2) 0.0547(10) Uani 1 1 d . . .
C55 C 0.6186(3) 0.50835(15) 0.8937(2) 0.0548(10) Uani 1 1 d . . .
C37 C 0.5280(3) 0.10674(14) 0.9064(3) 0.0563(10) Uani 1 1 d . . .
C54 C 0.6780(4) 0.45733(15) 0.9026(2) 0.0536(10) Uani 1 1 d . . .
O1 O 1.0122(3) 0.24651(12) 0.70414(19) 0.0828(9) Uani 1 1 d U . .
C17 C 0.4967(4) 0.18839(15) 0.6223(2) 0.0580(10) Uani 1 1 d . . .
C52 C 0.6620(3) 0.36048(16) 0.9229(2) 0.0593(11) Uani 1 1 d . . .
H52 H 0.7386 0.3601 0.9253 0.071 Uiso 1 1 calc R . .
C26 C 0.3788(4) -0.11430(15) 0.5956(2) 0.0578(11) Uani 1 1 d . . .
C11 C 0.3682(3) 0.38038(15) 0.6455(3) 0.0597(11) Uani 1 1 d . . .
C25 C 0.3184(4) -0.06376(16) 0.5928(2) 0.0587(10) Uani 1 1 d . . .
C32 C 0.6404(4) 0.01409(15) 0.8765(3) 0.0636(11) Uani 1 1 d . . .
C45 C 0.3473(4) 0.14672(14) 0.9092(3) 0.0560(10) Uani 1 1 d . . .
C51 C 0.6094(3) 0.30797(15) 0.9285(2) 0.0555(10) Uani 1 1 d . . .
O3 O 0.2172(3) -0.06353(11) 0.58992(18) 0.0760(9) Uani 1 1 d . . .
C47 C 0.4510(3) 0.25159(14) 0.9299(2) 0.0600(11) Uani 1 1 d . . .
H47 H 0.3760 0.2486 0.9327 0.072 Uiso 1 1 calc R . .
C48 C 0.4982(3) 0.30139(15) 0.9319(2) 0.0582(11) Uani 1 1 d . . .
H48 H 0.4545 0.3316 0.9356 0.070 Uiso 1 1 calc R . .
C49 C 0.6252(4) 0.21128(16) 0.9228(3) 0.0659(12) Uani 1 1 d . . .
H49 H 0.6696 0.1812 0.9205 0.079 Uiso 1 1 calc R . .
C3 C 0.8990(4) 0.24777(16) 0.6842(3) 0.0616(11) Uani 1 1 d . . .
C50 C 0.6717(4) 0.26155(16) 0.9253(3) 0.0671(12) Uani 1 1 d . . .
H50 H 0.7474 0.2647 0.9249 0.080 Uiso 1 1 calc R . .
C23 C 0.3376(4) 0.03440(16) 0.5975(2) 0.0630(11) Uani 1 1 d . . .
H23 H 0.2613 0.0348 0.5963 0.076 Uiso 1 1 calc R . .
C22 C 0.3916(4) 0.08646(16) 0.6032(2) 0.0597(11) Uani 1 1 d . . .
C24 C 0.3831(4) -0.01365(16) 0.5939(2) 0.0636(11) Uani 1 1 d . . .
H24 H 0.4585 -0.0159 0.5920 0.076 Uiso 1 1 calc R . .
C53 C 0.6138(3) 0.40884(15) 0.9149(2) 0.0555(10) Uani 1 1 d . . .
H53 H 0.5386 0.4120 0.9171 0.067 Uiso 1 1 calc R . .
C16 C 0.4880(3) 0.28647(15) 0.6377(3) 0.0624(11) Uani 1 1 d . . .
C6 C 0.8429(4) 0.22000(17) 0.7352(3) 0.0706(12) Uani 1 1 d . . .
H6 H 0.8823 0.2031 0.7809 0.085 Uiso 1 1 calc R . .
C21 C 0.5035(4) 0.09246(15) 0.5979(2) 0.0622(11) Uani 1 1 d . . .
H21 H 0.5443 0.0624 0.5880 0.075 Uiso 1 1 calc R . .
C20 C 0.5548(3) 0.14195(16) 0.6072(2) 0.0628(11) Uani 1 1 d . . .
H20 H 0.6295 0.1446 0.6033 0.075 Uiso 1 1 calc R . .
C8 C 0.6688(4) 0.24130(15) 0.6506(3) 0.0584(11) Uani 1 1 d . . .
C36 C 0.5298(4) 0.09075(16) 0.8289(3) 0.0687(12) Uani 1 1 d . . .
H36 H 0.4926 0.1112 0.7861 0.082 Uiso 1 1 calc R . .
C42 C 0.3011(4) 0.11917(15) 0.9665(3) 0.0658(12) Uani 1 1 d . . .
H42 H 0.3465 0.1071 1.0135 0.079 Uiso 1 1 calc R . .
C35 C 0.5858(4) 0.04478(16) 0.8131(2) 0.0687(12) Uani 1 1 d . . .
H35 H 0.5867 0.0346 0.7600 0.082 Uiso 1 1 calc R . .
C5 C 0.7259(4) 0.26890(16) 0.6002(3) 0.0725(13) Uani 1 1 d . . .
H5 H 0.6866 0.2855 0.5542 0.087 Uiso 1 1 calc R . .
C33 C 0.6404(4) 0.03077(17) 0.9541(3) 0.0800(14) Uani 1 1 d . . .
H33 H 0.6792 0.0110 0.9972 0.096 Uiso 1 1 calc R . .
C44 C 0.2767(4) 0.16431(17) 0.8399(3) 0.0743(13) Uani 1 1 d . . .
H44 H 0.3062 0.1825 0.8004 0.089 Uiso 1 1 calc R . .
C34 C 0.5832(4) 0.07678(16) 0.9693(3) 0.0746(13) Uani 1 1 d . . .
H34 H 0.5824 0.0873 1.0223 0.090 Uiso 1 1 calc R . .
C19 C 0.3345(4) 0.13341(17) 0.6157(3) 0.0714(12) Uani 1 1 d . . .
H19 H 0.2591 0.1310 0.6174 0.086 Uiso 1 1 calc R . .
C14 C 0.4258(4) 0.35709(17) 0.7145(3) 0.0751(13) Uani 1 1 d . . .
H14 H 0.4250 0.3729 0.7646 0.090 Uiso 1 1 calc R . .
C4 C 0.8404(4) 0.27254(16) 0.6165(3) 0.0715(12) Uani 1 1 d . . .
H4 H 0.8777 0.2916 0.5820 0.086 Uiso 1 1 calc R . .
C27 C 0.4895(4) -0.12450(16) 0.6054(3) 0.0696(12) Uani 1 1 d . . .
H27 H 0.5433 -0.0977 0.6101 0.084 Uiso 1 1 calc R . .
C7 C 0.7286(4) 0.21705(17) 0.7190(3) 0.0703(12) Uani 1 1 d . . .
H7 H 0.6913 0.1986 0.7542 0.084 Uiso 1 1 calc R . .
C56 C 0.5115(4) 0.52115(17) 0.9004(3) 0.0744(13) Uani 1 1 d . . .
H56 H 0.4595 0.4958 0.9101 0.089 Uiso 1 1 calc R . .
C15 C 0.4846(4) 0.31036(17) 0.7096(3) 0.0748(13) Uani 1 1 d . . .
H15 H 0.5230 0.2948 0.7568 0.090 Uiso 1 1 calc R . .
C18 C 0.3843(4) 0.18281(16) 0.6255(3) 0.0719(13) Uani 1 1 d . . .
H18 H 0.3429 0.2129 0.6343 0.086 Uiso 1 1 calc R . .
C12 C 0.3707(4) 0.35629(18) 0.5719(3) 0.0814(14) Uani 1 1 d . . .
H12 H 0.3314 0.3715 0.5248 0.098 Uiso 1 1 calc R . .
O5 O 0.0067(3) 0.12173(16) 0.8713(3) 0.1220(14) Uani 1 1 d . . .
C13 C 0.4310(4) 0.30999(18) 0.5680(3) 0.0870(15) Uani 1 1 d . . .
H13 H 0.4334 0.2944 0.5180 0.104 Uiso 1 1 calc R . .
C10 C 0.2949(4) 0.45257(19) 0.7158(3) 0.0919(15) Uani 1 1 d . . .
H10A H 0.3670 0.4652 0.7431 0.110 Uiso 1 1 calc R . .
H10B H 0.2658 0.4277 0.7513 0.110 Uiso 1 1 calc R . .
C29 C 0.4238(4) -0.21036(18) 0.6002(3) 0.0873(15) Uani 1 1 d . . .
H29 H 0.4251 -0.2478 0.6010 0.105 Uiso 1 1 calc R . .
C40 C 0.1198(4) 0.12746(18) 0.8865(3) 0.0749(13) Uani 1 1 d . . .
C31 C 0.6982(4) -0.05136(17) 0.7887(3) 0.0838(14) Uani 1 1 d . . .
H31A H 0.7284 -0.0241 0.7575 0.101 Uiso 1 1 calc R . .
H31B H 0.6232 -0.0596 0.7617 0.101 Uiso 1 1 calc R . .
C41 C 0.1885(4) 0.10939(17) 0.9547(3) 0.0747(13) Uani 1 1 d . . .
H41 H 0.1588 0.0903 0.9934 0.090 Uiso 1 1 calc R . .
C28 C 0.5141(4) -0.17969(19) 0.6076(3) 0.0847(14) Uani 1 1 d . . .
H28 H 0.5859 -0.1934 0.6137 0.102 Uiso 1 1 calc R . .
C43 C 0.1655(4) 0.15539(19) 0.8289(3) 0.0822(14) Uani 1 1 d . . .
H43 H 0.1197 0.1681 0.7825 0.099 Uiso 1 1 calc R . .
C57 C 0.4883(5) 0.5763(2) 0.8913(4) 0.1061(18) Uani 1 1 d . . .
H57 H 0.4200 0.5917 0.8946 0.127 Uiso 1 1 calc R . .
C58 C 0.5769(5) 0.6040(2) 0.8772(3) 0.1040(18) Uani 1 1 d . . .
H58 H 0.5762 0.6410 0.8689 0.125 Uiso 1 1 calc R . .
C30 C 0.7683(5) -0.10066(19) 0.7951(3) 0.113(2) Uani 1 1 d . . .
H30A H 0.8413 -0.0925 0.8244 0.170 Uiso 1 1 calc R . .
H30B H 0.7737 -0.1131 0.7419 0.170 Uiso 1 1 calc R . .
H30C H 0.7353 -0.1282 0.8232 0.170 Uiso 1 1 calc R . .
C9 C 0.2174(5) 0.4990(2) 0.6953(3) 0.123(2) Uani 1 1 d . . .
H9A H 0.2434 0.5215 0.6562 0.185 Uiso 1 1 calc R . .
H9B H 0.2146 0.5195 0.7433 0.185 Uiso 1 1 calc R . .
H9C H 0.1445 0.4859 0.6733 0.185 Uiso 1 1 calc R . .
C2 C 1.0808(6) 0.2768(3) 0.6580(4) 0.136(2) Uani 1 1 d U . .
H2A H 1.1565 0.2636 0.6708 0.163 Uiso 1 1 calc R . .
H2B H 1.0541 0.2708 0.6008 0.163 Uiso 1 1 calc R . .
C1 C 1.0808(8) 0.3325(3) 0.6734(5) 0.206(4) Uani 1 1 d U . .
H1A H 1.0095 0.3473 0.6506 0.309 Uiso 1 1 calc R . .
H1B H 1.1373 0.3496 0.6494 0.309 Uiso 1 1 calc R . .
H1C H 1.0955 0.3386 0.7308 0.309 Uiso 1 1 calc R . .
C39 C -0.0480(7) 0.0788(3) 0.8910(6) 0.198(4) Uani 1 1 d . . .
H39A H -0.1259 0.0850 0.8691 0.237 Uiso 1 1 calc R . .
H39B H -0.0411 0.0794 0.9494 0.237 Uiso 1 1 calc R . .
C38 C -0.0252(7) 0.0265(4) 0.8706(6) 0.206(4) Uani 1 1 d . . .
H38A H -0.0296 0.0240 0.8131 0.308 Uiso 1 1 calc R . .
H38B H -0.0785 0.0025 0.8871 0.308 Uiso 1 1 calc R . .
H38C H 0.0481 0.0168 0.8974 0.308 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 C58 1.680(5) . ?
S1 C55 1.711(4) . ?
S2 C29 1.690(5) . ?
S2 C26 1.707(4) . ?
O2 C11 1.376(4) . ?
O2 C10 1.426(5) . ?
N1 C46 1.389(5) . ?
N1 C45 1.427(5) . ?
N1 C37 1.450(4) . ?
O6 C54 1.218(4) . ?
O4 C32 1.366(4) . ?
O4 C31 1.418(5) . ?
N2 C17 1.382(5) . ?
N2 C8 1.433(5) . ?
N2 C16 1.440(5) . ?
C46 C49 1.387(5) . ?
C46 C47 1.404(5) . ?
C55 C56 1.373(5) . ?
C55 C54 1.455(5) . ?
C37 C36 1.365(5) . ?
C37 C34 1.369(5) . ?
C54 C53 1.473(5) . ?
O1 C3 1.365(5) . ?
O1 C2 1.452(6) . ?
C17 C18 1.392(5) . ?
C17 C20 1.402(5) . ?
C52 C53 1.335(5) . ?
C52 C51 1.465(5) . ?
C52 H52 0.9300 . ?
C26 C27 1.358(5) . ?
C26 C25 1.454(5) . ?
C11 C14 1.372(5) . ?
C11 C12 1.380(5) . ?
C25 O3 1.230(4) . ?
C25 C24 1.474(5) . ?
C32 C33 1.370(5) . ?
C32 C35 1.382(5) . ?
C45 C42 1.382(5) . ?
C45 C44 1.390(5) . ?
C51 C48 1.381(5) . ?
C51 C50 1.389(5) . ?
C47 C48 1.363(5) . ?
C47 H47 0.9300 . ?
C48 H48 0.9300 . ?
C49 C50 1.370(5) . ?
C49 H49 0.9300 . ?
C3 C4 1.375(6) . ?
C3 C6 1.376(5) . ?
C50 H50 0.9300 . ?
C23 C24 1.323(5) . ?
C23 C22 1.448(5) . ?
C23 H23 0.9300 . ?
C22 C19 1.394(5) . ?
C22 C21 1.396(5) . ?
C24 H24 0.9300 . ?
C53 H53 0.9300 . ?
C16 C15 1.354(5) . ?
C16 C13 1.381(6) . ?
C6 C7 1.377(5) . ?
C6 H6 0.9300 . ?
C21 C20 1.376(5) . ?
C21 H21 0.9300 . ?
C20 H20 0.9300 . ?
C8 C5 1.373(6) . ?
C8 C7 1.385(5) . ?
C36 C35 1.382(5) . ?
C36 H36 0.9300 . ?
C42 C41 1.378(6) . ?
C42 H42 0.9300 . ?
C35 H35 0.9300 . ?
C5 C4 1.382(6) . ?
C5 H5 0.9300 . ?
C33 C34 1.388(5) . ?
C33 H33 0.9300 . ?
C44 C43 1.358(6) . ?
C44 H44 0.9300 . ?
C34 H34 0.9300 . ?
C19 C18 1.367(5) . ?
C19 H19 0.9300 . ?
C14 C15 1.377(5) . ?
C14 H14 0.9300 . ?
C4 H4 0.9300 . ?
C27 C28 1.403(6) . ?
C27 H27 0.9300 . ?
C7 H7 0.9300 . ?
C56 C57 1.402(6) . ?
C56 H56 0.9300 . ?
C15 H15 0.9300 . ?
C18 H18 0.9300 . ?
C12 C13 1.374(6) . ?
C12 H12 0.9300 . ?
O5 C39 1.334(8) . ?
O5 C40 1.368(5) . ?
C13 H13 0.9300 . ?
C10 C9 1.494(6) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C29 C28 1.330(6) . ?
C29 H29 0.9300 . ?
C40 C41 1.369(6) . ?
C40 C43 1.388(6) . ?
C31 C30 1.488(6) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C41 H41 0.9300 . ?
C28 H28 0.9300 . ?
C43 H43 0.9300 . ?
C57 C58 1.341(6) . ?
C57 H57 0.9300 . ?
C58 H58 0.9300 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C2 C1 1.407(9) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C39 C38 1.385(9) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?

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
C58 S1 C55 91.9(2) . . ?
C29 S2 C26 92.2(2) . . ?
C11 O2 C10 118.5(3) . . ?
C46 N1 C45 121.8(3) . . ?
C46 N1 C37 120.2(3) . . ?
C45 N1 C37 115.3(3) . . ?
C32 O4 C31 118.0(3) . . ?
C17 N2 C8 121.3(3) . . ?
C17 N2 C16 120.8(3) . . ?
C8 N2 C16 117.3(3) . . ?
C49 C46 N1 121.5(3) . . ?
C49 C46 C47 116.7(4) . . ?
N1 C46 C47 121.7(4) . . ?
C56 C55 C54 131.3(4) . . ?
C56 C55 S1 110.0(3) . . ?
C54 C55 S1 118.7(3) . . ?
C36 C37 C34 119.3(4) . . ?
C36 C37 N1 120.3(3) . . ?
C34 C37 N1 120.4(4) . . ?
O6 C54 C55 119.9(4) . . ?
O6 C54 C53 122.8(4) . . ?
C55 C54 C53 117.3(4) . . ?
C3 O1 C2 121.0(4) . . ?
N2 C17 C18 121.9(4) . . ?
N2 C17 C20 120.6(4) . . ?
C18 C17 C20 117.4(4) . . ?
C53 C52 C51 128.1(4) . . ?
C53 C52 H52 116.0 . . ?
C51 C52 H52 116.0 . . ?
C27 C26 C25 131.0(4) . . ?
C27 C26 S2 110.1(3) . . ?
C25 C26 S2 118.9(3) . . ?
C14 C11 O2 125.9(4) . . ?
C14 C11 C12 119.0(4) . . ?
O2 C11 C12 115.1(4) . . ?
O3 C25 C26 120.5(4) . . ?
O3 C25 C24 122.1(4) . . ?
C26 C25 C24 117.4(4) . . ?
O4 C32 C33 116.2(3) . . ?
O4 C32 C35 124.8(4) . . ?
C33 C32 C35 119.0(4) . . ?
C42 C45 C44 117.9(4) . . ?
C42 C45 N1 119.1(4) . . ?
C44 C45 N1 122.9(4) . . ?
C48 C51 C50 117.1(4) . . ?
C48 C51 C52 123.7(4) . . ?
C50 C51 C52 119.1(4) . . ?
C48 C47 C46 121.6(4) . . ?
C48 C47 H47 119.2 . . ?
C46 C47 H47 119.2 . . ?
C47 C48 C51 121.5(4) . . ?
C47 C48 H48 119.3 . . ?
C51 C48 H48 119.3 . . ?
C50 C49 C46 121.0(4) . . ?
C50 C49 H49 119.5 . . ?
C46 C49 H49 119.5 . . ?
O1 C3 C4 124.6(4) . . ?
O1 C3 C6 115.6(4) . . ?
C4 C3 C6 119.7(4) . . ?
C49 C50 C51 122.0(4) . . ?
C49 C50 H50 119.0 . . ?
C51 C50 H50 119.0 . . ?
C24 C23 C22 128.2(4) . . ?
C24 C23 H23 115.9 . . ?
C22 C23 H23 115.9 . . ?
C19 C22 C21 116.3(4) . . ?
C19 C22 C23 121.5(4) . . ?
C21 C22 C23 122.1(4) . . ?
C23 C24 C25 122.2(4) . . ?
C23 C24 H24 118.9 . . ?
C25 C24 H24 118.9 . . ?
C52 C53 C54 120.9(4) . . ?
C52 C53 H53 119.5 . . ?
C54 C53 H53 119.5 . . ?
C15 C16 C13 118.7(4) . . ?
C15 C16 N2 121.3(4) . . ?
C13 C16 N2 120.0(4) . . ?
C3 C6 C7 120.4(4) . . ?
C3 C6 H6 119.8 . . ?
C7 C6 H6 119.8 . . ?
C20 C21 C22 121.3(4) . . ?
C20 C21 H21 119.3 . . ?
C22 C21 H21 119.3 . . ?
C21 C20 C17 121.4(4) . . ?
C21 C20 H20 119.3 . . ?
C17 C20 H20 119.3 . . ?
C5 C8 C7 118.5(4) . . ?
C5 C8 N2 120.9(4) . . ?
C7 C8 N2 120.6(4) . . ?
C37 C36 C35 121.2(4) . . ?
C37 C36 H36 119.4 . . ?
C35 C36 H36 119.4 . . ?
C41 C42 C45 120.7(4) . . ?
C41 C42 H42 119.6 . . ?
C45 C42 H42 119.6 . . ?
C32 C35 C36 119.7(4) . . ?
C32 C35 H35 120.2 . . ?
C36 C35 H35 120.2 . . ?
C8 C5 C4 121.4(4) . . ?
C8 C5 H5 119.3 . . ?
C4 C5 H5 119.3 . . ?
C32 C33 C34 120.8(4) . . ?
C32 C33 H33 119.6 . . ?
C34 C33 H33 119.6 . . ?
C43 C44 C45 121.3(4) . . ?
C43 C44 H44 119.3 . . ?
C45 C44 H44 119.3 . . ?
C37 C34 C33 120.0(4) . . ?
C37 C34 H34 120.0 . . ?
C33 C34 H34 120.0 . . ?
C18 C19 C22 123.0(4) . . ?
C18 C19 H19 118.5 . . ?
C22 C19 H19 118.5 . . ?
C11 C14 C15 120.0(4) . . ?
C11 C14 H14 120.0 . . ?
C15 C14 H14 120.0 . . ?
C3 C4 C5 119.6(4) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 H4 120.2 . . ?
C26 C27 C28 113.0(4) . . ?
C26 C27 H27 123.5 . . ?
C28 C27 H27 123.5 . . ?
C6 C7 C8 120.5(4) . . ?
C6 C7 H7 119.8 . . ?
C8 C7 H7 119.8 . . ?
C55 C56 C57 113.3(4) . . ?
C55 C56 H56 123.4 . . ?
C57 C56 H56 123.4 . . ?
C16 C15 C14 121.6(4) . . ?
C16 C15 H15 119.2 . . ?
C14 C15 H15 119.2 . . ?
C19 C18 C17 120.4(4) . . ?
C19 C18 H18 119.8 . . ?
C17 C18 H18 119.8 . . ?
C13 C12 C11 120.3(4) . . ?
C13 C12 H12 119.8 . . ?
C11 C12 H12 119.8 . . ?
C39 O5 C40 125.0(5) . . ?
C12 C13 C16 120.4(4) . . ?
C12 C13 H13 119.8 . . ?
C16 C13 H13 119.8 . . ?
O2 C10 C9 107.6(4) . . ?
O2 C10 H10A 110.2 . . ?
C9 C10 H10A 110.2 . . ?
O2 C10 H10B 110.2 . . ?
C9 C10 H10B 110.2 . . ?
H10A C10 H10B 108.5 . . ?
C28 C29 S2 112.0(4) . . ?
C28 C29 H29 124.0 . . ?
S2 C29 H29 124.0 . . ?
O5 C40 C41 124.8(5) . . ?
O5 C40 C43 116.2(5) . . ?
C41 C40 C43 119.0(5) . . ?
O4 C31 C30 108.0(4) . . ?
O4 C31 H31A 110.1 . . ?
C30 C31 H31A 110.1 . . ?
O4 C31 H31B 110.1 . . ?
C30 C31 H31B 110.1 . . ?
H31A C31 H31B 108.4 . . ?
C40 C41 C42 120.6(4) . . ?
C40 C41 H41 119.7 . . ?
C42 C41 H41 119.7 . . ?
C29 C28 C27 112.7(4) . . ?
C29 C28 H28 123.6 . . ?
C27 C28 H28 123.6 . . ?
C44 C43 C40 120.3(5) . . ?
C44 C43 H43 119.8 . . ?
C40 C43 H43 119.8 . . ?
C58 C57 C56 111.5(5) . . ?
C58 C57 H57 124.2 . . ?
C56 C57 H57 124.2 . . ?
C57 C58 S1 113.4(4) . . ?
C57 C58 H58 123.3 . . ?
S1 C58 H58 123.3 . . ?
C31 C30 H30A 109.5 . . ?
C31 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C31 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C10 C9 H9A 109.5 . . ?
C10 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C10 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C1 C2 O1 113.1(6) . . ?
C1 C2 H2A 109.0 . . ?
O1 C2 H2A 109.0 . . ?
C1 C2 H2B 109.0 . . ?
O1 C2 H2B 109.0 . . ?
H2A C2 H2B 107.8 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O5 C39 C38 123.8(8) . . ?
O5 C39 H39A 106.4 . . ?
C38 C39 H39A 106.4 . . ?
O5 C39 H39B 106.4 . . ?
C38 C39 H39B 106.4 . . ?
H39A C39 H39B 106.5 . . ?
C39 C38 H38A 109.5 . . ?
C39 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C39 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C45 N1 C46 C49 -169.5(4) . . . . ?
C37 N1 C46 C49 -9.3(6) . . . . ?
C45 N1 C46 C47 13.0(6) . . . . ?
C37 N1 C46 C47 173.2(4) . . . . ?
C58 S1 C55 C56 -0.5(4) . . . . ?
C58 S1 C55 C54 -177.8(4) . . . . ?
C46 N1 C37 C36 -86.5(5) . . . . ?
C45 N1 C37 C36 74.9(5) . . . . ?
C46 N1 C37 C34 95.7(5) . . . . ?
C45 N1 C37 C34 -102.9(5) . . . . ?
C56 C55 C54 O6 -176.3(4) . . . . ?
S1 C55 C54 O6 0.3(5) . . . . ?
C56 C55 C54 C53 5.4(6) . . . . ?
S1 C55 C54 C53 -178.0(3) . . . . ?
C8 N2 C17 C18 163.6(4) . . . . ?
C16 N2 C17 C18 -7.9(6) . . . . ?
C8 N2 C17 C20 -17.0(6) . . . . ?
C16 N2 C17 C20 171.6(4) . . . . ?
C29 S2 C26 C27 0.6(3) . . . . ?
C29 S2 C26 C25 -177.7(3) . . . . ?
C10 O2 C11 C14 -1.5(6) . . . . ?
C10 O2 C11 C12 177.7(4) . . . . ?
C27 C26 C25 O3 -174.0(4) . . . . ?
S2 C26 C25 O3 3.8(5) . . . . ?
C27 C26 C25 C24 5.7(6) . . . . ?
S2 C26 C25 C24 -176.5(3) . . . . ?
C31 O4 C32 C33 179.2(4) . . . . ?
C31 O4 C32 C35 -1.7(6) . . . . ?
C46 N1 C45 C42 -122.6(4) . . . . ?
C37 N1 C45 C42 76.3(5) . . . . ?
C46 N1 C45 C44 60.2(5) . . . . ?
C37 N1 C45 C44 -100.9(4) . . . . ?
C53 C52 C51 C48 -4.9(6) . . . . ?
C53 C52 C51 C50 171.1(4) . . . . ?
C49 C46 C47 C48 2.3(6) . . . . ?
N1 C46 C47 C48 180.0(4) . . . . ?
C46 C47 C48 C51 -0.4(6) . . . . ?
C50 C51 C48 C47 -1.8(6) . . . . ?
C52 C51 C48 C47 174.2(4) . . . . ?
N1 C46 C49 C50 -179.6(4) . . . . ?
C47 C46 C49 C50 -1.9(6) . . . . ?
C2 O1 C3 C4 6.4(7) . . . . ?
C2 O1 C3 C6 -176.3(5) . . . . ?
C46 C49 C50 C51 -0.3(6) . . . . ?
C48 C51 C50 C49 2.2(6) . . . . ?
C52 C51 C50 C49 -174.0(4) . . . . ?
C24 C23 C22 C19 -172.7(4) . . . . ?
C24 C23 C22 C21 6.2(7) . . . . ?
C22 C23 C24 C25 176.5(4) . . . . ?
O3 C25 C24 C23 4.8(6) . . . . ?
C26 C25 C24 C23 -174.9(4) . . . . ?
C51 C52 C53 C54 -174.2(4) . . . . ?
O6 C54 C53 C52 1.3(6) . . . . ?
C55 C54 C53 C52 179.5(4) . . . . ?
C17 N2 C16 C15 101.7(5) . . . . ?
C8 N2 C16 C15 -70.1(5) . . . . ?
C17 N2 C16 C13 -78.7(5) . . . . ?
C8 N2 C16 C13 109.5(5) . . . . ?
O1 C3 C6 C7 -177.7(4) . . . . ?
C4 C3 C6 C7 -0.2(6) . . . . ?
C19 C22 C21 C20 1.9(6) . . . . ?
C23 C22 C21 C20 -176.9(4) . . . . ?
C22 C21 C20 C17 0.1(6) . . . . ?
N2 C17 C20 C21 178.8(4) . . . . ?
C18 C17 C20 C21 -1.7(6) . . . . ?
C17 N2 C8 C5 120.8(4) . . . . ?
C16 N2 C8 C5 -67.5(5) . . . . ?
C17 N2 C8 C7 -59.3(5) . . . . ?
C16 N2 C8 C7 112.4(4) . . . . ?
C34 C37 C36 C35 0.4(7) . . . . ?
N1 C37 C36 C35 -177.5(4) . . . . ?
C44 C45 C42 C41 0.3(6) . . . . ?
N1 C45 C42 C41 -177.0(3) . . . . ?
O4 C32 C35 C36 179.2(4) . . . . ?
C33 C32 C35 C36 -1.7(7) . . . . ?
C37 C36 C35 C32 0.5(7) . . . . ?
C7 C8 C5 C4 0.3(6) . . . . ?
N2 C8 C5 C4 -179.8(4) . . . . ?
O4 C32 C33 C34 -178.7(4) . . . . ?
C35 C32 C33 C34 2.2(7) . . . . ?
C42 C45 C44 C43 0.8(6) . . . . ?
N1 C45 C44 C43 178.0(4) . . . . ?
C36 C37 C34 C33 0.1(7) . . . . ?
N1 C37 C34 C33 177.9(4) . . . . ?
C32 C33 C34 C37 -1.4(7) . . . . ?
C21 C22 C19 C18 -2.4(6) . . . . ?
C23 C22 C19 C18 176.5(4) . . . . ?
O2 C11 C14 C15 179.1(4) . . . . ?
C12 C11 C14 C15 -0.1(7) . . . . ?
O1 C3 C4 C5 176.7(4) . . . . ?
C6 C3 C4 C5 -0.5(6) . . . . ?
C8 C5 C4 C3 0.5(7) . . . . ?
C25 C26 C27 C28 177.7(4) . . . . ?
S2 C26 C27 C28 -0.2(5) . . . . ?
C3 C6 C7 C8 0.9(6) . . . . ?
C5 C8 C7 C6 -1.0(6) . . . . ?
N2 C8 C7 C6 179.1(4) . . . . ?
C54 C55 C56 C57 176.9(4) . . . . ?
S1 C55 C56 C57 0.1(5) . . . . ?
C13 C16 C15 C14 0.2(7) . . . . ?
N2 C16 C15 C14 179.9(4) . . . . ?
C11 C14 C15 C16 0.3(7) . . . . ?
C22 C19 C18 C17 0.8(7) . . . . ?
N2 C17 C18 C19 -179.2(4) . . . . ?
C20 C17 C18 C19 1.3(6) . . . . ?
C14 C11 C12 C13 -0.7(7) . . . . ?
O2 C11 C12 C13 -179.9(4) . . . . ?
C11 C12 C13 C16 1.3(8) . . . . ?
C15 C16 C13 C12 -1.0(7) . . . . ?
N2 C16 C13 C12 179.3(4) . . . . ?
C11 O2 C10 C9 -176.6(4) . . . . ?
C26 S2 C29 C28 -0.8(4) . . . . ?
C39 O5 C40 C41 -37.0(9) . . . . ?
C39 O5 C40 C43 145.3(7) . . . . ?
C32 O4 C31 C30 177.8(4) . . . . ?
O5 C40 C41 C42 -177.0(4) . . . . ?
C43 C40 C41 C42 0.6(7) . . . . ?
C45 C42 C41 C40 -0.9(6) . . . . ?
S2 C29 C28 C27 0.8(6) . . . . ?
C26 C27 C28 C29 -0.4(6) . . . . ?
C45 C44 C43 C40 -1.1(7) . . . . ?
O5 C40 C43 C44 178.2(4) . . . . ?
C41 C40 C43 C44 0.4(7) . . . . ?
C55 C56 C57 C58 0.6(7) . . . . ?
C56 C57 C58 S1 -1.0(7) . . . . ?
C55 S1 C58 C57 0.9(5) . . . . ?
C3 O1 C2 C1 74.4(8) . . . . ?
C40 O5 C39 C38 -52.3(14) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.608
_refine_diff_density_min         -0.269
_refine_diff_density_rms         0.043
