# Electronic Supplementary Material (ESI) for CrystEngComm.
# 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_tach_rt
_database_code_depnum_ccdc_archive 'CCDC 941953'
_audit_update_record             
;
2015-04-19 deposited with the CCDC.
2015-08-31 downloaded from the CCDC.
;
_audit_creation_date             2015-03-01
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C20 H23 N3 O3 S'
_chemical_formula_sum            'C20 H23 N3 O3 S'
_chemical_formula_weight         385.47
_chemical_melting_point          ?
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   33.842(3)
_cell_length_b                   8.1803(9)
_cell_length_c                   15.5183(15)
_cell_angle_alpha                90
_cell_angle_beta                 111.285(11)
_cell_angle_gamma                90
_cell_volume                     4002.9(8)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_shelx_estimated_absorpt_T_max   0.982
_shelx_estimated_absorpt_T_min   0.946
_exptl_absorpt_coefficient_mu    0.186
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlis RED (Oxford Diffraction,2009)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.279
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Block
_exptl_crystal_F_000             1632
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   0.982
_exptl_transmission_factor_min   0.946
_diffrn_reflns_av_R_equivalents  0.1154
_diffrn_reflns_av_unetI/netI     0.0718
_diffrn_reflns_Laue_measured_fraction_full 0.976
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            15199
_diffrn_reflns_point_group_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.572
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 1.000


_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Oxford Xcalibur,Eos(Nova) CCD detector'
_diffrn_measurement_method       'fω scans'



_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1978
_reflns_number_total             3533
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'


_computing_data_collection       'CrysAlisPro CCD (Oxford Diffraction, 2009)'
_computing_cell_refinement       'CrysAlisPro CCD (Oxford Diffraction, 2009)'
_computing_data_reduction        'CrysAlisPro RED (Oxford Diffraction, 2009)'

_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         0.217
_refine_diff_density_min         -0.264
_refine_diff_density_rms         0.054
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     259
_refine_ls_number_reflns         3533
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1157
_refine_ls_R_factor_gt           0.0704
_refine_ls_restrained_S_all      1.025
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1133P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1893
_refine_ls_wR_factor_ref         0.2301
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C7(H7)
2.b Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B)
2.c Aromatic/amide H refined with riding coordinates:
 C1(H1A), C20(H20), C19(H19), C16(H16), C4(H4), C18(H18), C17(H17), C3(H3A)
2.d Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C9(H9A,H9B,H9C), C8(H8A,H8B,H8C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.20560(3) 0.37372(14) 1.05544(6) 0.0833(4) Uani 1 1 d . . . . .
N2 N 0.24849(10) 0.5158(4) 0.96558(19) 0.0694(8) Uani 1 1 d . . . . .
N3 N 0.27688(9) 0.5476(4) 1.1230(2) 0.0662(8) Uani 1 1 d . . . . .
O1 O 0.16193(8) 0.3003(3) 0.75963(16) 0.0832(8) Uani 1 1 d . . . . .
O2 O 0.25617(8) 0.5246(4) 0.79849(15) 0.0833(8) Uani 1 1 d . . . . .
O3 O 0.31845(8) 0.6629(4) 1.05416(19) 0.0897(8) Uani 1 1 d . . . . .
C13 C 0.24498(10) 0.4818(4) 1.0458(2) 0.0629(9) Uani 1 1 d . . . . .
N1 N 0.21890(10) 0.4553(4) 0.88639(19) 0.0742(9) Uani 1 1 d . . . . .
C14 C 0.31269(11) 0.6300(4) 1.1262(3) 0.0668(9) Uani 1 1 d . . . . .
C15 C 0.34341(11) 0.6769(4) 1.2170(3) 0.0684(9) Uani 1 1 d . . . . .
C11 C 0.19118(12) 0.3800(5) 0.7273(2) 0.0770(11) Uani 1 1 d . . . . .
H11A H 0.1765 0.4620 0.6818 0.092 Uiso 1 1 calc R . . . .
H11B H 0.2036 0.3010 0.6979 0.092 Uiso 1 1 calc R . . . .
C12 C 0.22545(11) 0.4593(5) 0.8066(2) 0.0691(9) Uani 1 1 d . . . . .
C6 C 0.12170(12) 0.2713(5) 0.6978(2) 0.0750(10) Uani 1 1 d . . . . .
C1 C 0.11055(13) 0.2800(5) 0.6027(3) 0.0852(11) Uani 1 1 d . . . . .
H1A H 0.1311 0.3067 0.5784 0.102 Uiso 1 1 calc R . . . .
C20 C 0.34344(12) 0.6151(5) 1.2997(3) 0.0834(11) Uani 1 1 d . . . . .
H20 H 0.3223 0.5423 1.2998 0.100 Uiso 1 1 calc R . . . .
C5 C 0.09226(13) 0.2301(5) 0.7371(3) 0.0832(11) Uani 1 1 d . . . . .
C2 C 0.06994(15) 0.2501(6) 0.5438(3) 0.0992(13) Uani 1 1 d . . . . .
C19 C 0.37457(14) 0.6603(6) 1.3825(3) 0.0989(13) Uani 1 1 d . . . . .
H19 H 0.3741 0.6174 1.4376 0.119 Uiso 1 1 calc R . . . .
C16 C 0.37508(13) 0.7869(5) 1.2202(3) 0.0956(13) Uani 1 1 d . . . . .
H16 H 0.3754 0.8325 1.1656 0.115 Uiso 1 1 calc R . . . .
C4 C 0.05171(14) 0.2019(6) 0.6779(3) 0.1088(15) Uani 1 1 d . . . . .
H4 H 0.0310 0.1753 0.7018 0.131 Uiso 1 1 calc R . . . .
C18 C 0.40598(15) 0.7673(7) 1.3843(4) 0.1089(16) Uani 1 1 d . . . . .
H18 H 0.4270 0.7971 1.4400 0.131 Uiso 1 1 calc R . . . .
C10 C 0.10470(15) 0.2218(6) 0.8408(3) 0.1045(14) Uani 1 1 d . . . . .
H10A H 0.1239 0.1322 0.8647 0.157 Uiso 1 1 calc GR . . . .
H10B H 0.0798 0.2060 0.8557 0.157 Uiso 1 1 calc GR . . . .
H10C H 0.1183 0.3221 0.8680 0.157 Uiso 1 1 calc GR . . . .
C17 C 0.40577(15) 0.8292(7) 1.3024(4) 0.1156(17) Uani 1 1 d . . . . .
H17 H 0.4270 0.9017 1.3026 0.139 Uiso 1 1 calc R . . . .
C3 C 0.04063(15) 0.2123(7) 0.5821(4) 0.1187(17) Uani 1 1 d . . . . .
H3A H 0.0127 0.1929 0.5436 0.142 Uiso 1 1 calc R . . . .
C7 C 0.05887(18) 0.2618(8) 0.4403(3) 0.1256(18) Uani 1 1 d . . . . .
H7 H 0.0865 0.2612 0.4334 0.151 Uiso 1 1 calc R . . . .
C9 C 0.0409(3) 0.4186(8) 0.4029(4) 0.191(3) Uani 1 1 d . . . . .
H9A H 0.0327 0.4171 0.3369 0.286 Uiso 1 1 calc GR . . . .
H9B H 0.0617 0.5028 0.4284 0.286 Uiso 1 1 calc GR . . . .
H9C H 0.0165 0.4399 0.4188 0.286 Uiso 1 1 calc GR . . . .
C8 C 0.0380(3) 0.1216(8) 0.3900(5) 0.202(4) Uani 1 1 d . . . . .
H8A H 0.0105 0.1114 0.3941 0.304 Uiso 1 1 calc GR . . . .
H8B H 0.0545 0.0258 0.4156 0.304 Uiso 1 1 calc GR . . . .
H8C H 0.0350 0.1330 0.3264 0.304 Uiso 1 1 calc GR . . . .
H2 H 0.2689(10) 0.567(4) 0.962(2) 0.068(11) Uiso 1 1 d . . . . .
H3 H 0.2702(9) 0.529(4) 1.169(2) 0.055(9) Uiso 1 1 d . . . . .
H1 H 0.2007(9) 0.396(4) 0.890(2) 0.056(10) Uiso 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 C13 1.651(3) . ?
N2 C13 1.323(4) . ?
N2 N1 1.365(4) . ?
N2 H2 0.83(3) . ?
N3 C13 1.397(4) . ?
N3 C14 1.371(4) . ?
N3 H3 0.84(3) . ?
O1 C11 1.420(4) . ?
O1 C6 1.372(4) . ?
O2 C12 1.216(4) . ?
O3 C14 1.232(4) . ?
N1 C12 1.335(4) . ?
N1 H1 0.80(3) . ?
C14 C15 1.466(5) . ?
C15 C20 1.379(5) . ?
C15 C16 1.386(5) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.499(5) . ?
C6 C1 1.387(5) . ?
C6 C5 1.385(5) . ?
C1 H1A 0.9300 . ?
C1 C2 1.368(6) . ?
C20 H20 0.9300 . ?
C20 C19 1.384(6) . ?
C5 C4 1.366(6) . ?
C5 C10 1.510(5) . ?
C2 C3 1.364(6) . ?
C2 C7 1.513(6) . ?
C19 H19 0.9300 . ?
C19 C18 1.369(6) . ?
C16 H16 0.9300 . ?
C16 C17 1.366(7) . ?
C4 H4 0.9300 . ?
C4 C3 1.397(6) . ?
C18 H18 0.9300 . ?
C18 C17 1.366(7) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C17 H17 0.9300 . ?
C3 H3A 0.9300 . ?
C7 H7 0.9800 . ?
C7 C9 1.448(8) . ?
C7 C8 1.422(8) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 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
C13 N2 N1 119.0(3) . . ?
C13 N2 H2 122(2) . . ?
N1 N2 H2 119(2) . . ?
C13 N3 H3 107(2) . . ?
C14 N3 C13 128.2(3) . . ?
C14 N3 H3 125(2) . . ?
C6 O1 C11 118.3(3) . . ?
N2 C13 S1 123.3(3) . . ?
N2 C13 N3 114.9(3) . . ?
N3 C13 S1 121.8(2) . . ?
N2 N1 H1 119(2) . . ?
C12 N1 N2 120.8(3) . . ?
C12 N1 H1 118(2) . . ?
N3 C14 C15 118.2(3) . . ?
O3 C14 N3 120.2(3) . . ?
O3 C14 C15 121.6(3) . . ?
C20 C15 C14 124.0(3) . . ?
C20 C15 C16 117.7(4) . . ?
C16 C15 C14 118.3(4) . . ?
O1 C11 H11A 109.7 . . ?
O1 C11 H11B 109.7 . . ?
O1 C11 C12 109.8(3) . . ?
H11A C11 H11B 108.2 . . ?
C12 C11 H11A 109.7 . . ?
C12 C11 H11B 109.7 . . ?
O2 C12 N1 122.9(3) . . ?
O2 C12 C11 122.8(3) . . ?
N1 C12 C11 114.3(3) . . ?
O1 C6 C1 123.6(3) . . ?
O1 C6 C5 115.1(3) . . ?
C5 C6 C1 121.3(4) . . ?
C6 C1 H1A 119.3 . . ?
C2 C1 C6 121.4(4) . . ?
C2 C1 H1A 119.3 . . ?
C15 C20 H20 119.7 . . ?
C15 C20 C19 120.6(4) . . ?
C19 C20 H20 119.7 . . ?
C6 C5 C10 120.9(4) . . ?
C4 C5 C6 116.9(4) . . ?
C4 C5 C10 122.2(4) . . ?
C1 C2 C7 119.9(4) . . ?
C3 C2 C1 117.5(4) . . ?
C3 C2 C7 122.5(4) . . ?
C20 C19 H19 119.5 . . ?
C18 C19 C20 120.9(5) . . ?
C18 C19 H19 119.5 . . ?
C15 C16 H16 119.5 . . ?
C17 C16 C15 120.9(5) . . ?
C17 C16 H16 119.5 . . ?
C5 C4 H4 119.3 . . ?
C5 C4 C3 121.5(4) . . ?
C3 C4 H4 119.3 . . ?
C19 C18 H18 120.8 . . ?
C17 C18 C19 118.4(5) . . ?
C17 C18 H18 120.8 . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C16 C17 C18 121.4(5) . . ?
C16 C17 H17 119.3 . . ?
C18 C17 H17 119.3 . . ?
C2 C3 C4 121.4(4) . . ?
C2 C3 H3A 119.3 . . ?
C4 C3 H3A 119.3 . . ?
C2 C7 H7 103.8 . . ?
C9 C7 C2 112.8(5) . . ?
C9 C7 H7 103.8 . . ?
C8 C7 C2 114.5(5) . . ?
C8 C7 H7 103.8 . . ?
C8 C7 C9 116.3(6) . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 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
N2 N1 C12 O2 -4.7(6) . . . . ?
N2 N1 C12 C11 176.8(3) . . . . ?
N3 C14 C15 C20 14.3(5) . . . . ?
N3 C14 C15 C16 -167.4(3) . . . . ?
O1 C11 C12 O2 174.1(3) . . . . ?
O1 C11 C12 N1 -7.3(5) . . . . ?
O1 C6 C1 C2 -179.9(4) . . . . ?
O1 C6 C5 C4 179.3(4) . . . . ?
O1 C6 C5 C10 0.9(6) . . . . ?
O3 C14 C15 C20 -165.8(3) . . . . ?
O3 C14 C15 C16 12.5(5) . . . . ?
C13 N2 N1 C12 -167.0(3) . . . . ?
C13 N3 C14 O3 4.7(6) . . . . ?
C13 N3 C14 C15 -175.3(3) . . . . ?
N1 N2 C13 S1 -1.9(5) . . . . ?
N1 N2 C13 N3 179.5(3) . . . . ?
C14 N3 C13 S1 175.3(3) . . . . ?
C14 N3 C13 N2 -6.0(5) . . . . ?
C14 C15 C20 C19 177.3(3) . . . . ?
C14 C15 C16 C17 -176.9(4) . . . . ?
C15 C20 C19 C18 0.1(6) . . . . ?
C15 C16 C17 C18 -1.2(7) . . . . ?
C11 O1 C6 C1 15.4(6) . . . . ?
C11 O1 C6 C5 -165.2(3) . . . . ?
C6 O1 C11 C12 157.3(3) . . . . ?
C6 C1 C2 C3 0.4(7) . . . . ?
C6 C1 C2 C7 179.6(4) . . . . ?
C6 C5 C4 C3 0.8(7) . . . . ?
C1 C6 C5 C4 -1.3(6) . . . . ?
C1 C6 C5 C10 -179.7(4) . . . . ?
C1 C2 C3 C4 -0.9(8) . . . . ?
C1 C2 C7 C9 -96.4(7) . . . . ?
C1 C2 C7 C8 127.7(6) . . . . ?
C20 C15 C16 C17 1.5(6) . . . . ?
C20 C19 C18 C17 0.3(7) . . . . ?
C5 C6 C1 C2 0.8(7) . . . . ?
C5 C4 C3 C2 0.4(9) . . . . ?
C19 C18 C17 C16 0.2(7) . . . . ?
C16 C15 C20 C19 -1.0(6) . . . . ?
C10 C5 C4 C3 179.1(4) . . . . ?
C3 C2 C7 C9 82.7(7) . . . . ?
C3 C2 C7 C8 -53.2(8) . . . . ?
C7 C2 C3 C4 179.9(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: '
####################################################################### 
# 
# 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_tach_250k
_database_code_depnum_ccdc_archive 'CCDC 1060424'
_audit_update_record             
;
2015-04-19 deposited with the CCDC.
2015-08-31 downloaded from the CCDC.
;
_audit_creation_date             2015-03-01
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C20 H23 N3 O3 S'
_chemical_formula_sum            'C20 H23 N3 O3 S'
_chemical_formula_weight         385.47
_chemical_melting_point          ?
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   33.698(2)
_cell_length_b                   8.1286(6)
_cell_length_c                   15.4818(9)
_cell_angle_alpha                90
_cell_angle_beta                 111.393(7)
_cell_angle_gamma                90
_cell_volume                     3948.5(5)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    250(1)
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_shelx_estimated_absorpt_T_max   0.981
_shelx_estimated_absorpt_T_min   0.945
_exptl_absorpt_coefficient_mu    0.189
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlis RED (Oxford Diffraction,2009)'
_exptl_crystal_density_diffrn    1.297
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_colour            colourless
_exptl_crystal_description       Block
_exptl_crystal_F_000             1632
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   0.981
_exptl_transmission_factor_min   0.945
_diffrn_reflns_av_R_equivalents  0.0664
_diffrn_reflns_av_unetI/netI     0.0325
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            39007
_diffrn_reflns_point_group_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.588
_diffrn_ambient_temperature      250(1)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 1.000

_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073

_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Oxford Xcalibur,Eos(Nova) CCD detector'
_diffrn_measurement_method       'fω scans'


_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2323
_reflns_number_total             3491
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_data_collection       'CrysAlisPro CCD (Oxford Diffraction, 2009)'
_computing_cell_refinement       'CrysAlisPro CCD (Oxford Diffraction, 2009)'
_computing_data_reduction        'CrysAlisPro RED (Oxford Diffraction, 2009)'

_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         0.308
_refine_diff_density_min         -0.236
_refine_diff_density_rms         0.039
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     259
_refine_ls_number_reflns         3491
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0850
_refine_ls_R_factor_gt           0.0556
_refine_ls_restrained_S_all      1.108
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0757P)²+1.4969P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1533
_refine_ls_wR_factor_ref         0.1709
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C7(H7)
2.b Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B)
2.c Aromatic/amide H refined with riding coordinates:
 C1(H1A), C20(H20), C19(H19), C16(H16), C4(H4), C18(H18), C17(H17), C3(H3A)
2.d Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C9(H9A,H9B,H9C), C8(H8A,H8B,H8C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.20575(3) 0.37224(11) 1.05535(5) 0.0738(3) Uani 1 1 d . . . . .
N2 N 0.24871(8) 0.5182(3) 0.96538(14) 0.0619(6) Uani 1 1 d . . . . .
N3 N 0.27707(7) 0.5474(3) 1.12373(15) 0.0596(6) Uani 1 1 d . . . . .
O1 O 0.16203(6) 0.2992(3) 0.75872(12) 0.0754(6) Uani 1 1 d . . . . .
O2 O 0.25634(6) 0.5262(3) 0.79774(12) 0.0740(6) Uani 1 1 d . . . . .
O3 O 0.31875(6) 0.6649(3) 1.05470(14) 0.0784(6) Uani 1 1 d . . . . .
C13 C 0.24522(8) 0.4832(3) 1.04599(17) 0.0580(7) Uani 1 1 d . . . . .
N1 N 0.21877(8) 0.4568(4) 0.88562(15) 0.0666(7) Uani 1 1 d . . . . .
C14 C 0.31283(9) 0.6313(4) 1.12655(19) 0.0606(7) Uani 1 1 d . . . . .
C15 C 0.34392(9) 0.6784(4) 1.21870(19) 0.0616(7) Uani 1 1 d . . . . .
C11 C 0.19114(9) 0.3811(4) 0.72623(18) 0.0688(8) Uani 1 1 d . . . . .
H11A H 0.1762 0.4642 0.6811 0.083 Uiso 1 1 calc R . . . .
H11B H 0.2036 0.3028 0.6961 0.083 Uiso 1 1 calc R . . . .
C12 C 0.22560(9) 0.4602(4) 0.80605(17) 0.0610(7) Uani 1 1 d . . . . .
C6 C 0.12183(10) 0.2710(4) 0.69727(19) 0.0687(8) Uani 1 1 d . . . . .
C1 C 0.11071(11) 0.2786(4) 0.6017(2) 0.0778(9) Uani 1 1 d . . . . .
H1A H 0.1313 0.3044 0.5772 0.093 Uiso 1 1 calc R . . . .
C20 C 0.34387(10) 0.6167(4) 1.3011(2) 0.0749(9) Uani 1 1 d . . . . .
H20 H 0.3225 0.5442 1.3013 0.090 Uiso 1 1 calc R . . . .
C5 C 0.09204(11) 0.2297(4) 0.7364(2) 0.0769(9) Uani 1 1 d . . . . .
C2 C 0.06969(12) 0.2484(5) 0.5431(2) 0.0903(10) Uani 1 1 d . . . . .
C19 C 0.37538(11) 0.6619(5) 1.3843(2) 0.0902(11) Uani 1 1 d . . . . .
H19 H 0.3752 0.6192 1.4399 0.108 Uiso 1 1 calc R . . . .
C16 C 0.37569(11) 0.7883(4) 1.2204(3) 0.0846(10) Uani 1 1 d . . . . .
H16 H 0.3760 0.8321 1.1652 0.102 Uiso 1 1 calc R . . . .
C4 C 0.05141(12) 0.2002(5) 0.6771(3) 0.1014(12) Uani 1 1 d . . . . .
H4 H 0.0307 0.1732 0.7011 0.122 Uiso 1 1 calc R . . . .
C18 C 0.40647(12) 0.7682(5) 1.3847(3) 0.0959(12) Uani 1 1 d . . . . .
H18 H 0.4278 0.7973 1.4406 0.115 Uiso 1 1 calc R . . . .
C10 C 0.10452(12) 0.2195(5) 0.8403(2) 0.0966(11) Uani 1 1 d . . . . .
H10A H 0.1249 0.1327 0.8642 0.145 Uiso 1 1 calc GR . . . .
H10B H 0.0797 0.1972 0.8549 0.145 Uiso 1 1 calc GR . . . .
H10C H 0.1169 0.3221 0.8679 0.145 Uiso 1 1 calc GR . . . .
C17 C 0.40659(12) 0.8328(5) 1.3032(3) 0.1016(12) Uani 1 1 d . . . . .
H17 H 0.4277 0.9072 1.3039 0.122 Uiso 1 1 calc R . . . .
C3 C 0.04026(13) 0.2094(6) 0.5814(3) 0.1104(13) Uani 1 1 d . . . . .
H3A H 0.0123 0.1886 0.5427 0.132 Uiso 1 1 calc R . . . .
C7 C 0.05841(15) 0.2587(6) 0.4392(3) 0.1177(14) Uani 1 1 d . . . . .
H7 H 0.0863 0.2560 0.4329 0.141 Uiso 1 1 calc R . . . .
C9 C 0.0419(2) 0.4181(6) 0.4025(3) 0.163(2) Uani 1 1 d . . . . .
H9A H 0.0361 0.4202 0.3370 0.245 Uiso 1 1 calc GR . . . .
H9B H 0.0626 0.5012 0.4326 0.245 Uiso 1 1 calc GR . . . .
H9C H 0.0161 0.4392 0.4134 0.245 Uiso 1 1 calc GR . . . .
C8 C 0.0376(2) 0.1207(7) 0.3883(3) 0.193(3) Uani 1 1 d . . . . .
H8A H 0.0090 0.1161 0.3874 0.290 Uiso 1 1 calc GR . . . .
H8B H 0.0527 0.0228 0.4168 0.290 Uiso 1 1 calc GR . . . .
H8C H 0.0370 0.1289 0.3260 0.290 Uiso 1 1 calc GR . . . .
H2 H 0.2721(10) 0.570(4) 0.965(2) 0.090(11) Uiso 1 1 d . . . . .
H3 H 0.2718(8) 0.523(3) 1.176(2) 0.074(9) Uiso 1 1 d . . . . .
H1 H 0.2000(9) 0.402(4) 0.890(2) 0.073(11) Uiso 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 C13 1.656(3) . ?
N2 C13 1.326(3) . ?
N2 N1 1.372(3) . ?
N2 H2 0.90(3) . ?
N3 C13 1.389(3) . ?
N3 C14 1.371(4) . ?
N3 H3 0.90(3) . ?
O1 C11 1.421(3) . ?
O1 C6 1.361(3) . ?
O2 C12 1.215(3) . ?
O3 C14 1.230(3) . ?
N1 C12 1.333(3) . ?
N1 H1 0.80(3) . ?
C14 C15 1.480(4) . ?
C15 C20 1.372(4) . ?
C15 C16 1.387(4) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.497(4) . ?
C6 C1 1.388(4) . ?
C6 C5 1.390(4) . ?
C1 H1A 0.9300 . ?
C1 C2 1.371(5) . ?
C20 H20 0.9300 . ?
C20 C19 1.386(4) . ?
C5 C4 1.363(5) . ?
C5 C10 1.509(4) . ?
C2 C3 1.364(5) . ?
C2 C7 1.515(5) . ?
C19 H19 0.9300 . ?
C19 C18 1.357(5) . ?
C16 H16 0.9300 . ?
C16 C17 1.373(5) . ?
C4 H4 0.9300 . ?
C4 C3 1.392(5) . ?
C18 H18 0.9300 . ?
C18 C17 1.369(5) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C17 H17 0.9300 . ?
C3 H3A 0.9300 . ?
C7 H7 0.9800 . ?
C7 C9 1.442(6) . ?
C7 C8 1.402(6) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 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
C13 N2 N1 118.7(3) . . ?
C13 N2 H2 120(2) . . ?
N1 N2 H2 121(2) . . ?
C13 N3 H3 110.3(18) . . ?
C14 N3 C13 127.3(2) . . ?
C14 N3 H3 122.3(18) . . ?
C6 O1 C11 118.1(2) . . ?
N2 C13 S1 123.3(2) . . ?
N2 C13 N3 115.4(2) . . ?
N3 C13 S1 121.33(19) . . ?
N2 N1 H1 118(2) . . ?
C12 N1 N2 120.4(3) . . ?
C12 N1 H1 120(2) . . ?
N3 C14 C15 117.7(2) . . ?
O3 C14 N3 120.8(3) . . ?
O3 C14 C15 121.6(3) . . ?
C20 C15 C14 124.2(3) . . ?
C20 C15 C16 118.7(3) . . ?
C16 C15 C14 117.0(3) . . ?
O1 C11 H11A 109.7 . . ?
O1 C11 H11B 109.7 . . ?
O1 C11 C12 109.7(2) . . ?
H11A C11 H11B 108.2 . . ?
C12 C11 H11A 109.7 . . ?
C12 C11 H11B 109.7 . . ?
O2 C12 N1 123.3(3) . . ?
O2 C12 C11 122.5(2) . . ?
N1 C12 C11 114.2(3) . . ?
O1 C6 C1 123.4(3) . . ?
O1 C6 C5 115.4(2) . . ?
C1 C6 C5 121.2(3) . . ?
C6 C1 H1A 119.6 . . ?
C2 C1 C6 120.8(3) . . ?
C2 C1 H1A 119.6 . . ?
C15 C20 H20 119.8 . . ?
C15 C20 C19 120.5(3) . . ?
C19 C20 H20 119.8 . . ?
C6 C5 C10 120.9(3) . . ?
C4 C5 C6 117.2(3) . . ?
C4 C5 C10 122.0(3) . . ?
C1 C2 C7 119.7(4) . . ?
C3 C2 C1 118.1(3) . . ?
C3 C2 C7 122.2(4) . . ?
C20 C19 H19 119.9 . . ?
C18 C19 C20 120.1(4) . . ?
C18 C19 H19 119.9 . . ?
C15 C16 H16 119.9 . . ?
C17 C16 C15 120.3(4) . . ?
C17 C16 H16 119.9 . . ?
C5 C4 H4 119.2 . . ?
C5 C4 C3 121.5(3) . . ?
C3 C4 H4 119.2 . . ?
C19 C18 H18 119.9 . . ?
C19 C18 C17 120.1(4) . . ?
C17 C18 H18 119.9 . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C16 C17 H17 119.9 . . ?
C18 C17 C16 120.2(4) . . ?
C18 C17 H17 119.9 . . ?
C2 C3 C4 121.2(3) . . ?
C2 C3 H3A 119.4 . . ?
C4 C3 H3A 119.4 . . ?
C2 C7 H7 103.1 . . ?
C9 C7 C2 112.3(4) . . ?
C9 C7 H7 103.1 . . ?
C8 C7 C2 115.6(4) . . ?
C8 C7 H7 103.1 . . ?
C8 C7 C9 117.1(4) . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 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
N2 N1 C12 O2 -5.3(5) . . . . ?
N2 N1 C12 C11 177.0(3) . . . . ?
N3 C14 C15 C20 13.5(4) . . . . ?
N3 C14 C15 C16 -168.4(3) . . . . ?
O1 C11 C12 O2 173.7(3) . . . . ?
O1 C11 C12 N1 -8.6(4) . . . . ?
O1 C6 C1 C2 179.8(3) . . . . ?
O1 C6 C5 C4 -179.9(3) . . . . ?
O1 C6 C5 C10 0.5(5) . . . . ?
O3 C14 C15 C20 -166.0(3) . . . . ?
O3 C14 C15 C16 12.1(4) . . . . ?
C13 N2 N1 C12 -166.3(3) . . . . ?
C13 N3 C14 O3 3.6(4) . . . . ?
C13 N3 C14 C15 -175.9(3) . . . . ?
N1 N2 C13 S1 -1.5(4) . . . . ?
N1 N2 C13 N3 179.0(2) . . . . ?
C14 N3 C13 S1 175.3(2) . . . . ?
C14 N3 C13 N2 -5.2(4) . . . . ?
C14 C15 C20 C19 177.1(3) . . . . ?
C14 C15 C16 C17 -177.6(3) . . . . ?
C15 C20 C19 C18 0.3(5) . . . . ?
C15 C16 C17 C18 0.4(6) . . . . ?
C11 O1 C6 C1 17.0(4) . . . . ?
C11 O1 C6 C5 -164.4(3) . . . . ?
C6 O1 C11 C12 157.1(3) . . . . ?
C6 C1 C2 C3 -0.5(6) . . . . ?
C6 C1 C2 C7 179.6(3) . . . . ?
C6 C5 C4 C3 0.6(6) . . . . ?
C1 C6 C5 C4 -1.2(5) . . . . ?
C1 C6 C5 C10 179.2(3) . . . . ?
C1 C2 C3 C4 -0.1(6) . . . . ?
C1 C2 C7 C9 -94.5(5) . . . . ?
C1 C2 C7 C8 127.5(5) . . . . ?
C20 C15 C16 C17 0.6(5) . . . . ?
C20 C19 C18 C17 0.8(6) . . . . ?
C5 C6 C1 C2 1.2(5) . . . . ?
C5 C4 C3 C2 0.0(7) . . . . ?
C19 C18 C17 C16 -1.1(6) . . . . ?
C16 C15 C20 C19 -1.0(5) . . . . ?
C10 C5 C4 C3 -179.8(4) . . . . ?
C3 C2 C7 C9 85.7(6) . . . . ?
C3 C2 C7 C8 -52.3(7) . . . . ?
C7 C2 C3 C4 179.8(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_tach_200k
_database_code_depnum_ccdc_archive 'CCDC 1060425'
_audit_update_record             
;
2015-04-19 deposited with the CCDC.
2015-08-31 downloaded from the CCDC.
;
_audit_creation_date             2015-03-01
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C20 H23 N3 O3 S'
_chemical_formula_sum            'C20 H23 N3 O3 S'
_chemical_formula_weight         385.47
_chemical_melting_point          ?
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.291(5)
_cell_length_b                   15.440(5)
_cell_length_c                   16.932(5)
_cell_angle_alpha                67.702(5)
_cell_angle_beta                 77.616(5)
_cell_angle_gamma                89.556(5)
_cell_volume                     1952.3(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    200(1)
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_shelx_estimated_absorpt_T_max   0.981
_shelx_estimated_absorpt_T_min   0.945
_exptl_absorpt_coefficient_mu    0.191
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlis RED (Oxford Diffraction,2009)'
_exptl_crystal_colour            colourless
_exptl_crystal_description       Block
_exptl_crystal_density_diffrn    1.311
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             816
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   0.981
_exptl_transmission_factor_min   0.945
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0715
_diffrn_reflns_Laue_measured_fraction_full 0.970
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            6854
_diffrn_reflns_point_group_measured_fraction_full 0.970
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.495
_diffrn_ambient_temperature      200(1)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.999
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Oxford Xcalibur,Eos(Nova) CCD detector'
_diffrn_measurement_method       'fω scans'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4394
_reflns_number_total             6854
_reflns_special_details          
;
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_data_collection       'CrysAlisPro CCD (Oxford Diffraction, 2009)'
_computing_cell_refinement       'CrysAlisPro CCD (Oxford Diffraction, 2009)'
_computing_data_reduction        'CrysAlisPro RED (Oxford Diffraction, 2009)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         0.804
_refine_diff_density_min         -0.570
_refine_diff_density_rms         0.107
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     494
_refine_ls_number_reflns         6854
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1351
_refine_ls_R_factor_gt           0.0994
_refine_ls_restrained_S_all      1.055
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1663P)²+1.3650P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2773
_refine_ls_wR_factor_ref         0.3061
_refine_special_details          Twin
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.682(6) 0.318(6)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3.a Ternary CH refined with riding coordinates:
 C7(H7), C31(H31A)
3.b Secondary CH2 refined with riding coordinates:
 C27(H27A,H27B), C11(H11A,H11B)
3.c Aromatic/amide H refined with riding coordinates:
 N31(H31), N3(H3), N1(H1), N21(H21), N11(H11), N2(H2), C1(H1A), C3(H3A),
 C16(H16), C21(H21A), C20(H20), C24(H24), C36(H36), C4(H4), C38(H38), C37(H37),
 C40(H40), C17(H17), C19(H19), C18(H18), C39(H39), C23(H23)
3.d Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C9(H9A,H9B,H9C), C28(H28A,H28B,H28C), C30(H30A,H30B,
 H30C), C29(H29A,H29B,H29C), C8(H8A,H8B,H8C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.8402(2) 1.05412(9) 0.08924(9) 0.0541(4) Uani 1 1 d . . . . .
S2 S 0.4117(2) 0.44624(9) 0.90913(9) 0.0552(5) Uani 1 1 d . . . . .
O1 O 0.8787(5) 0.7525(2) 0.1848(2) 0.0527(10) Uani 1 1 d . . . . .
N31 N 0.1698(5) 0.3748(3) 1.0534(3) 0.0440(10) Uani 1 1 d . . . . .
H31 H 0.1865 0.3227 1.0467 0.053 Uiso 1 1 calc R . . . .
O6 O 0.0134(5) 0.4423(3) 1.1387(2) 0.0557(10) Uani 1 1 d . . . . .
O3 O 0.6419(6) 1.0526(2) -0.1382(2) 0.0582(11) Uani 1 1 d . . . . .
O5 O 0.2207(5) 0.7008(2) 1.0193(2) 0.0541(10) Uani 1 1 d . . . . .
O4 O 0.5405(5) 0.7434(2) 0.8298(2) 0.0546(10) Uani 1 1 d . . . . .
N3 N 0.7282(5) 1.1231(3) -0.0563(3) 0.0420(10) Uani 1 1 d . . . . .
H3 H 0.7425 1.1762 -0.0522 0.050 Uiso 1 1 calc R . . . .
N1 N 0.7709(6) 0.8816(3) 0.0672(3) 0.0468(11) Uani 1 1 d . . . . .
H1 H 0.7895 0.8829 0.1148 0.056 Uiso 1 1 calc R . . . .
N21 N 0.2341(6) 0.5344(3) 1.0005(3) 0.0444(10) Uani 1 1 d . . . . .
H21 H 0.1584 0.5355 1.0436 0.053 Uiso 1 1 calc R . . . .
O2 O 0.7405(5) 0.7937(2) -0.0097(2) 0.0510(9) Uani 1 1 d . . . . .
N11 N 0.3257(6) 0.6152(3) 0.9413(3) 0.0489(11) Uani 1 1 d . . . . .
H11 H 0.3888 0.6150 0.8940 0.059 Uiso 1 1 calc R . . . .
N2 N 0.7352(6) 0.9624(3) 0.0041(3) 0.0445(10) Uani 1 1 d . . . . .
H2 H 0.6952 0.9599 -0.0379 0.053 Uiso 1 1 calc R . . . .
C33 C 0.2643(7) 0.4536(3) 0.9903(3) 0.0443(12) Uani 1 1 d . . . . .
C13 C 0.7643(6) 1.0445(3) 0.0097(3) 0.0400(11) Uani 1 1 d . . . . .
C6 C 0.8672(7) 0.6921(3) 0.2702(3) 0.0468(13) Uani 1 1 d . . . . .
C26 C 0.6071(7) 0.8072(4) 0.7474(3) 0.0460(12) Uani 1 1 d . . . . .
C1 C 0.8440(7) 0.5948(4) 0.2997(4) 0.0496(13) Uani 1 1 d . . . . .
H1A H 0.8365 0.5673 0.2602 0.060 Uiso 1 1 calc R . . . .
C5 C 0.8832(8) 0.7343(4) 0.3285(4) 0.0522(14) Uani 1 1 d . . . . .
C34 C 0.0517(7) 0.3707(4) 1.1258(3) 0.0428(12) Uani 1 1 d . . . . .
C14 C 0.6717(6) 1.1251(4) -0.1281(3) 0.0438(12) Uani 1 1 d . . . . .
C25 C 0.6698(8) 0.7692(4) 0.6863(4) 0.0552(14) Uani 1 1 d . . . . .
C35 C -0.0272(7) 0.2774(4) 1.1879(3) 0.0448(12) Uani 1 1 d . . . . .
C32 C 0.3182(7) 0.6939(3) 0.9560(3) 0.0442(12) Uani 1 1 d . . . . .
C27 C 0.4305(7) 0.7752(4) 0.8894(3) 0.0523(14) Uani 1 1 d . . . . .
H27A H 0.3662 0.8234 0.8577 0.063 Uiso 1 1 calc R . . . .
H27B H 0.4939 0.8018 0.9180 0.063 Uiso 1 1 calc R . . . .
C11 C 0.8208(7) 0.7190(3) 0.1273(3) 0.0486(13) Uani 1 1 d . . . . .
H11A H 0.7242 0.6749 0.1594 0.058 Uiso 1 1 calc R . . . .
H11B H 0.9063 0.6867 0.1033 0.058 Uiso 1 1 calc R . . . .
C22 C 0.6873(8) 0.9644(4) 0.6403(4) 0.0579(15) Uani 1 1 d . . . . .
C2 C 0.8319(7) 0.5384(4) 0.3871(4) 0.0528(14) Uani 1 1 d . . . . .
C15 C 0.6493(7) 1.2197(4) -0.1935(3) 0.0472(13) Uani 1 1 d . . . . .
C7 C 0.8070(8) 0.4324(4) 0.4188(4) 0.0600(15) Uani 1 1 d . . . . .
H7 H 0.8048 0.4067 0.4817 0.072 Uiso 1 1 calc R . . . .
C12 C 0.7766(7) 0.8010(3) 0.0542(3) 0.0455(12) Uani 1 1 d . . . . .
C3 C 0.8475(8) 0.5811(4) 0.4438(4) 0.0592(15) Uani 1 1 d . . . . .
H3A H 0.8401 0.5445 0.5027 0.071 Uiso 1 1 calc R . . . .
C16 C 0.7177(8) 1.3026(4) -0.1974(4) 0.0552(15) Uani 1 1 d . . . . .
H16 H 0.7767 1.3021 -0.1563 0.066 Uiso 1 1 calc R . . . .
C21 C 0.6139(7) 0.9037(4) 0.7256(4) 0.0511(13) Uani 1 1 d . . . . .
H21A H 0.5695 0.9276 0.7677 0.061 Uiso 1 1 calc R . . . .
C20 C 0.5606(8) 1.2219(4) -0.2553(4) 0.0590(15) Uani 1 1 d . . . . .
H20 H 0.5126 1.1664 -0.2527 0.071 Uiso 1 1 calc R . . . .
C24 C 0.7419(9) 0.8303(5) 0.6022(4) 0.0653(17) Uani 1 1 d . . . . .
H24 H 0.7847 0.8062 0.5600 0.078 Uiso 1 1 calc R . . . .
C36 C 0.0392(8) 0.1937(4) 1.1916(3) 0.0510(14) Uani 1 1 d . . . . .
H36 H 0.1364 0.1947 1.1517 0.061 Uiso 1 1 calc R . . . .
C10 C 0.9113(9) 0.8398(4) 0.2951(4) 0.0669(17) Uani 1 1 d . . . . .
H10A H 0.8815 0.8595 0.3434 0.100 Uiso 1 1 calc GR . . . .
H10B H 0.8443 0.8683 0.2538 0.100 Uiso 1 1 calc GR . . . .
H10C H 1.0260 0.8587 0.2669 0.100 Uiso 1 1 calc GR . . . .
C31 C 0.6882(9) 1.0694(4) 0.6180(4) 0.0659(17) Uani 1 1 d . . . . .
H31A H 0.6882 1.0788 0.6721 0.079 Uiso 1 1 calc R . . . .
C4 C 0.8738(8) 0.6775(4) 0.4141(4) 0.0615(16) Uani 1 1 d . . . . .
H4 H 0.8855 0.7044 0.4534 0.074 Uiso 1 1 calc R . . . .
C38 C -0.1792(9) 0.1065(5) 1.3130(4) 0.0682(19) Uani 1 1 d . . . . .
H38 H -0.2299 0.0492 1.3550 0.082 Uiso 1 1 calc R . . . .
C37 C -0.0371(9) 0.1092(4) 1.2536(4) 0.0652(17) Uani 1 1 d . . . . .
H37 H 0.0084 0.0535 1.2551 0.078 Uiso 1 1 calc R . . . .
C9 C 0.6435(9) 0.3993(4) 0.4091(5) 0.0749(19) Uani 1 1 d . . . . .
H9A H 0.5537 0.4175 0.4442 0.112 Uiso 1 1 calc GR . . . .
H9B H 0.6359 0.3321 0.4281 0.112 Uiso 1 1 calc GR . . . .
H9C H 0.6372 0.4272 0.3487 0.112 Uiso 1 1 calc GR . . . .
C40 C -0.1711(8) 0.2745(5) 1.2486(4) 0.0611(16) Uani 1 1 d . . . . .
H40 H -0.2159 0.3303 1.2472 0.073 Uiso 1 1 calc R . . . .
C17 C 0.6984(10) 1.3864(4) -0.2623(4) 0.075(2) Uani 1 1 d . . . . .
H17 H 0.7452 1.4423 -0.2650 0.090 Uiso 1 1 calc R . . . .
C19 C 0.5438(9) 1.3053(5) -0.3196(4) 0.0678(17) Uani 1 1 d . . . . .
H19 H 0.4866 1.3059 -0.3614 0.081 Uiso 1 1 calc R . . . .
C18 C 0.6102(8) 1.3881(5) -0.3234(4) 0.0695(19) Uani 1 1 d . . . . .
H18 H 0.5961 1.4448 -0.3666 0.083 Uiso 1 1 calc R . . . .
C39 C -0.2487(9) 0.1905(6) 1.3108(4) 0.074(2) Uani 1 1 d . . . . .
H39 H -0.3459 0.1892 1.3508 0.089 Uiso 1 1 calc R . . . .
C28 C 0.5318(10) 1.1054(4) 0.5908(5) 0.082(2) Uani 1 1 d . . . . .
H28A H 0.5322 1.1713 0.5788 0.123 Uiso 1 1 calc GR . . . .
H28B H 0.4379 1.0726 0.6372 0.123 Uiso 1 1 calc GR . . . .
H28C H 0.5252 1.0952 0.5390 0.123 Uiso 1 1 calc GR . . . .
C23 C 0.7522(9) 0.9267(5) 0.5788(4) 0.0700(18) Uani 1 1 d . . . . .
H23 H 0.8028 0.9663 0.5218 0.084 Uiso 1 1 calc R . . . .
C30 C 0.6581(9) 0.6642(4) 0.7117(4) 0.0677(17) Uani 1 1 d . . . . .
H30A H 0.7152 0.6353 0.7578 0.102 Uiso 1 1 calc GR . . . .
H30B H 0.7079 0.6502 0.6618 0.102 Uiso 1 1 calc GR . . . .
H30C H 0.5438 0.6404 0.7319 0.102 Uiso 1 1 calc GR . . . .
C29 C 0.8383(10) 1.1255(5) 0.5511(5) 0.085(2) Uani 1 1 d . . . . .
H29A H 0.8401 1.1202 0.4962 0.128 Uiso 1 1 calc GR . . . .
H29B H 0.9364 1.1019 0.5705 0.128 Uiso 1 1 calc GR . . . .
H29C H 0.8343 1.1902 0.5436 0.128 Uiso 1 1 calc GR . . . .
C8 C 0.9526(9) 0.3943(4) 0.3746(4) 0.0677(17) Uani 1 1 d . . . . .
H8A H 0.9586 0.4178 0.3127 0.102 Uiso 1 1 calc GR . . . .
H8B H 0.9382 0.3269 0.3985 0.102 Uiso 1 1 calc GR . . . .
H8C H 1.0533 0.4140 0.3846 0.102 Uiso 1 1 calc GR . . . .


_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 C13 1.658(5) . ?
S2 C33 1.671(5) . ?
O1 C6 1.375(6) . ?
O1 C11 1.425(6) . ?
N31 H31 0.8600 . ?
N31 C33 1.380(7) . ?
N31 C34 1.375(6) . ?
O6 C34 1.233(6) . ?
O3 C14 1.230(6) . ?
O5 C32 1.236(6) . ?
O4 C26 1.362(6) . ?
O4 C27 1.437(6) . ?
N3 H3 0.8600 . ?
N3 C13 1.385(6) . ?
N3 C14 1.384(6) . ?
N1 H1 0.8600 . ?
N1 N2 1.380(6) . ?
N1 C12 1.342(6) . ?
N21 H21 0.8600 . ?
N21 N11 1.371(6) . ?
N21 C33 1.337(6) . ?
O2 C12 1.227(6) . ?
N11 H11 0.8600 . ?
N11 C32 1.327(6) . ?
N2 H2 0.8600 . ?
N2 C13 1.335(6) . ?
C6 C1 1.392(7) . ?
C6 C5 1.401(7) . ?
C26 C25 1.383(7) . ?
C26 C21 1.390(7) . ?
C1 H1A 0.9300 . ?
C1 C2 1.385(7) . ?
C5 C10 1.509(8) . ?
C5 C4 1.365(8) . ?
C34 C35 1.476(7) . ?
C14 C15 1.501(7) . ?
C25 C24 1.379(8) . ?
C25 C30 1.508(8) . ?
C35 C36 1.385(8) . ?
C35 C40 1.385(8) . ?
C32 C27 1.485(7) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.506(7) . ?
C22 C21 1.393(8) . ?
C22 C31 1.519(9) . ?
C22 C23 1.387(9) . ?
C2 C7 1.516(8) . ?
C2 C3 1.381(8) . ?
C15 C16 1.377(8) . ?
C15 C20 1.393(8) . ?
C7 H7 0.9800 . ?
C7 C9 1.516(10) . ?
C7 C8 1.517(9) . ?
C3 H3A 0.9300 . ?
C3 C4 1.380(8) . ?
C16 H16 0.9300 . ?
C16 C17 1.378(8) . ?
C21 H21A 0.9300 . ?
C20 H20 0.9300 . ?
C20 C19 1.364(8) . ?
C24 H24 0.9300 . ?
C24 C23 1.386(9) . ?
C36 H36 0.9300 . ?
C36 C37 1.377(8) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C31 H31A 0.9800 . ?
C31 C28 1.501(11) . ?
C31 C29 1.500(9) . ?
C4 H4 0.9300 . ?
C38 H38 0.9300 . ?
C38 C37 1.365(10) . ?
C38 C39 1.405(10) . ?
C37 H37 0.9300 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C40 H40 0.9300 . ?
C40 C39 1.375(9) . ?
C17 H17 0.9300 . ?
C17 C18 1.381(10) . ?
C19 H19 0.9300 . ?
C19 C18 1.370(10) . ?
C18 H18 0.9300 . ?
C39 H39 0.9300 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C23 H23 0.9300 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 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
C6 O1 C11 118.8(4) . . ?
C33 N31 H31 116.5 . . ?
C34 N31 H31 116.5 . . ?
C34 N31 C33 127.0(4) . . ?
C26 O4 C27 118.2(4) . . ?
C13 N3 H3 116.6 . . ?
C14 N3 H3 116.6 . . ?
C14 N3 C13 126.9(4) . . ?
N2 N1 H1 120.0 . . ?
C12 N1 H1 120.0 . . ?
C12 N1 N2 119.9(4) . . ?
N11 N21 H21 120.5 . . ?
C33 N21 H21 120.5 . . ?
C33 N21 N11 119.0(4) . . ?
N21 N11 H11 119.5 . . ?
C32 N11 N21 121.0(4) . . ?
C32 N11 H11 119.5 . . ?
N1 N2 H2 120.8 . . ?
C13 N2 N1 118.4(4) . . ?
C13 N2 H2 120.8 . . ?
N31 C33 S2 121.3(4) . . ?
N21 C33 S2 122.9(4) . . ?
N21 C33 N31 115.8(4) . . ?
N3 C13 S1 121.1(3) . . ?
N2 C13 S1 123.2(4) . . ?
N2 C13 N3 115.7(4) . . ?
O1 C6 C1 124.1(5) . . ?
O1 C6 C5 115.7(4) . . ?
C1 C6 C5 120.2(5) . . ?
O4 C26 C25 115.1(4) . . ?
O4 C26 C21 123.1(5) . . ?
C25 C26 C21 121.8(5) . . ?
C6 C1 H1A 119.6 . . ?
C2 C1 C6 120.8(5) . . ?
C2 C1 H1A 119.6 . . ?
C6 C5 C10 119.5(5) . . ?
C4 C5 C6 118.1(5) . . ?
C4 C5 C10 122.4(5) . . ?
N31 C34 C35 117.8(4) . . ?
O6 C34 N31 121.3(5) . . ?
O6 C34 C35 121.0(5) . . ?
O3 C14 N3 121.5(5) . . ?
O3 C14 C15 121.3(5) . . ?
N3 C14 C15 117.1(4) . . ?
C26 C25 C30 120.5(5) . . ?
C24 C25 C26 117.8(5) . . ?
C24 C25 C30 121.7(5) . . ?
C36 C35 C34 123.6(5) . . ?
C36 C35 C40 118.7(5) . . ?
C40 C35 C34 117.6(5) . . ?
O5 C32 N11 122.6(5) . . ?
O5 C32 C27 121.6(4) . . ?
N11 C32 C27 115.8(5) . . ?
O4 C27 C32 108.7(4) . . ?
O4 C27 H27A 109.9 . . ?
O4 C27 H27B 109.9 . . ?
C32 C27 H27A 109.9 . . ?
C32 C27 H27B 109.9 . . ?
H27A C27 H27B 108.3 . . ?
O1 C11 H11A 109.9 . . ?
O1 C11 H11B 109.9 . . ?
O1 C11 C12 109.0(4) . . ?
H11A C11 H11B 108.3 . . ?
C12 C11 H11A 109.9 . . ?
C12 C11 H11B 109.9 . . ?
C21 C22 C31 118.2(5) . . ?
C23 C22 C21 118.8(6) . . ?
C23 C22 C31 122.9(5) . . ?
C1 C2 C7 120.6(5) . . ?
C3 C2 C1 118.3(5) . . ?
C3 C2 C7 121.1(5) . . ?
C16 C15 C14 123.4(5) . . ?
C16 C15 C20 119.3(5) . . ?
C20 C15 C14 117.3(5) . . ?
C2 C7 H7 107.0 . . ?
C2 C7 C9 113.0(5) . . ?
C2 C7 C8 110.7(5) . . ?
C9 C7 H7 107.0 . . ?
C9 C7 C8 111.7(6) . . ?
C8 C7 H7 107.0 . . ?
N1 C12 C11 114.4(4) . . ?
O2 C12 N1 122.7(5) . . ?
O2 C12 C11 122.8(4) . . ?
C2 C3 H3A 119.6 . . ?
C4 C3 C2 120.8(5) . . ?
C4 C3 H3A 119.6 . . ?
C15 C16 H16 120.1 . . ?
C15 C16 C17 119.8(6) . . ?
C17 C16 H16 120.1 . . ?
C26 C21 C22 119.7(5) . . ?
C26 C21 H21A 120.2 . . ?
C22 C21 H21A 120.2 . . ?
C15 C20 H20 119.9 . . ?
C19 C20 C15 120.2(6) . . ?
C19 C20 H20 119.9 . . ?
C25 C24 H24 119.2 . . ?
C25 C24 C23 121.7(6) . . ?
C23 C24 H24 119.2 . . ?
C35 C36 H36 119.7 . . ?
C37 C36 C35 120.7(6) . . ?
C37 C36 H36 119.7 . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C22 C31 H31A 107.0 . . ?
C28 C31 C22 110.3(5) . . ?
C28 C31 H31A 107.0 . . ?
C29 C31 C22 114.1(6) . . ?
C29 C31 H31A 107.0 . . ?
C29 C31 C28 111.1(6) . . ?
C5 C4 C3 121.8(6) . . ?
C5 C4 H4 119.1 . . ?
C3 C4 H4 119.1 . . ?
C37 C38 H38 120.0 . . ?
C37 C38 C39 119.9(6) . . ?
C39 C38 H38 120.0 . . ?
C36 C37 H37 119.8 . . ?
C38 C37 C36 120.4(6) . . ?
C38 C37 H37 119.8 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C35 C40 H40 119.4 . . ?
C39 C40 C35 121.1(6) . . ?
C39 C40 H40 119.4 . . ?
C16 C17 H17 119.7 . . ?
C16 C17 C18 120.6(7) . . ?
C18 C17 H17 119.7 . . ?
C20 C19 H19 119.6 . . ?
C20 C19 C18 120.9(6) . . ?
C18 C19 H19 119.6 . . ?
C17 C18 H18 120.4 . . ?
C19 C18 C17 119.2(6) . . ?
C19 C18 H18 120.4 . . ?
C38 C39 H39 120.5 . . ?
C40 C39 C38 119.1(6) . . ?
C40 C39 H39 120.5 . . ?
C31 C28 H28A 109.5 . . ?
C31 C28 H28B 109.5 . . ?
C31 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C22 C23 H23 119.9 . . ?
C24 C23 C22 120.3(6) . . ?
C24 C23 H23 119.9 . . ?
C25 C30 H30A 109.5 . . ?
C25 C30 H30B 109.5 . . ?
C25 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C31 C29 H29A 109.5 . . ?
C31 C29 H29B 109.5 . . ?
C31 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 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
O1 C6 C1 C2 -179.3(5) . . . . ?
O1 C6 C5 C10 -0.1(8) . . . . ?
O1 C6 C5 C4 -179.6(5) . . . . ?
O1 C11 C12 N1 -11.7(7) . . . . ?
O1 C11 C12 O2 171.8(5) . . . . ?
N31 C34 C35 C36 18.4(7) . . . . ?
N31 C34 C35 C40 -165.1(5) . . . . ?
O6 C34 C35 C36 -161.3(5) . . . . ?
O6 C34 C35 C40 15.2(8) . . . . ?
O3 C14 C15 C16 -163.5(5) . . . . ?
O3 C14 C15 C20 13.6(8) . . . . ?
O5 C32 C27 O4 173.9(5) . . . . ?
O4 C26 C25 C24 -178.7(5) . . . . ?
O4 C26 C25 C30 1.5(8) . . . . ?
O4 C26 C21 C22 178.6(5) . . . . ?
N3 C14 C15 C16 16.2(8) . . . . ?
N3 C14 C15 C20 -166.7(5) . . . . ?
N1 N2 C13 S1 -0.4(7) . . . . ?
N1 N2 C13 N3 179.1(4) . . . . ?
N21 N11 C32 O5 -5.7(8) . . . . ?
N21 N11 C32 C27 176.6(5) . . . . ?
N11 N21 C33 S2 1.1(7) . . . . ?
N11 N21 C33 N31 178.7(4) . . . . ?
N11 C32 C27 O4 -8.5(7) . . . . ?
N2 N1 C12 O2 -4.9(8) . . . . ?
N2 N1 C12 C11 178.6(5) . . . . ?
C33 N31 C34 O6 3.5(8) . . . . ?
C33 N31 C34 C35 -176.2(5) . . . . ?
C33 N21 N11 C32 -169.5(5) . . . . ?
C13 N3 C14 O3 2.6(8) . . . . ?
C13 N3 C14 C15 -177.0(5) . . . . ?
C6 O1 C11 C12 155.8(5) . . . . ?
C6 C1 C2 C7 -179.9(5) . . . . ?
C6 C1 C2 C3 -1.5(8) . . . . ?
C6 C5 C4 C3 -0.8(9) . . . . ?
C26 O4 C27 C32 155.0(5) . . . . ?
C26 C25 C24 C23 0.1(10) . . . . ?
C1 C6 C5 C10 178.9(5) . . . . ?
C1 C6 C5 C4 -0.6(9) . . . . ?
C1 C2 C7 C9 -64.0(7) . . . . ?
C1 C2 C7 C8 62.2(7) . . . . ?
C1 C2 C3 C4 0.2(9) . . . . ?
C5 C6 C1 C2 1.7(9) . . . . ?
C34 N31 C33 S2 176.2(4) . . . . ?
C34 N31 C33 N21 -1.5(8) . . . . ?
C34 C35 C36 C37 177.2(5) . . . . ?
C34 C35 C40 C39 -177.6(5) . . . . ?
C14 N3 C13 S1 176.9(4) . . . . ?
C14 N3 C13 N2 -2.5(7) . . . . ?
C14 C15 C16 C17 176.7(5) . . . . ?
C14 C15 C20 C19 -176.3(5) . . . . ?
C25 C26 C21 C22 -0.9(9) . . . . ?
C25 C24 C23 C22 -0.9(11) . . . . ?
C35 C36 C37 C38 -0.4(9) . . . . ?
C35 C40 C39 C38 0.7(9) . . . . ?
C27 O4 C26 C25 -161.6(5) . . . . ?
C27 O4 C26 C21 19.0(8) . . . . ?
C11 O1 C6 C1 17.6(8) . . . . ?
C11 O1 C6 C5 -163.4(5) . . . . ?
C2 C3 C4 C5 1.0(10) . . . . ?
C15 C16 C17 C18 0.4(10) . . . . ?
C15 C20 C19 C18 -1.5(10) . . . . ?
C7 C2 C3 C4 178.6(6) . . . . ?
C12 N1 N2 C13 -166.1(5) . . . . ?
C3 C2 C7 C9 117.7(7) . . . . ?
C3 C2 C7 C8 -116.1(7) . . . . ?
C16 C15 C20 C19 0.9(9) . . . . ?
C16 C17 C18 C19 -1.0(10) . . . . ?
C21 C26 C25 C24 0.8(9) . . . . ?
C21 C26 C25 C30 -179.0(6) . . . . ?
C21 C22 C31 C28 -87.3(7) . . . . ?
C21 C22 C31 C29 146.8(6) . . . . ?
C21 C22 C23 C24 0.7(10) . . . . ?
C20 C15 C16 C17 -0.4(9) . . . . ?
C20 C19 C18 C17 1.5(10) . . . . ?
C36 C35 C40 C39 -0.8(8) . . . . ?
C10 C5 C4 C3 179.8(6) . . . . ?
C31 C22 C21 C26 178.3(5) . . . . ?
C31 C22 C23 C24 -177.4(6) . . . . ?
C37 C38 C39 C40 -0.4(9) . . . . ?
C40 C35 C36 C37 0.7(8) . . . . ?
C39 C38 C37 C36 0.3(9) . . . . ?
C23 C22 C21 C26 0.1(9) . . . . ?
C23 C22 C31 C28 90.8(8) . . . . ?
C23 C22 C31 C29 -35.1(9) . . . . ?
C30 C25 C24 C23 179.9(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.682(6)
2 0.318(6)
####################################################################### 
# 
# 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_tach_110k
_database_code_depnum_ccdc_archive 'CCDC 1060426'
_audit_update_record             
;
2015-04-19 deposited with the CCDC.
2015-08-31 downloaded from the CCDC.
;
_audit_creation_date             2015-03-01
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C20 H23 N3 O3 S'
_chemical_formula_sum            'C20 H23 N3 O3 S'
_chemical_formula_weight         385.47
_chemical_melting_point          ?
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.1589(10)
_cell_length_b                   15.3909(13)
_cell_length_c                   16.8655(18)
_cell_angle_alpha                67.525(9)
_cell_angle_beta                 78.145(10)
_cell_angle_gamma                89.508(9)
_cell_volume                     1909.5(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    110(1)
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_shelx_estimated_absorpt_T_max   0.981
_shelx_estimated_absorpt_T_min   0.944
_exptl_absorpt_coefficient_mu    0.195
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlis RED (Oxford Diffraction,2009)'
_exptl_crystal_colour            colourless
_exptl_crystal_description       Block
_exptl_crystal_density_diffrn    1.341
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             816
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   0.981
_exptl_transmission_factor_min   0.944
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0708
_diffrn_reflns_Laue_measured_fraction_full 0.973
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6719
_diffrn_reflns_point_group_measured_fraction_full 0.973
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.314
_diffrn_ambient_temperature      110(1)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 1.000
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Oxford Xcalibur,Eos(Nova) CCD detector'
_diffrn_measurement_method       'fω scans'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4936
_reflns_number_total             6719
_reflns_special_details          
;
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_data_collection       'CrysAlisPro CCD (Oxford Diffraction, 2009)'
_computing_cell_refinement       'CrysAlisPro CCD (Oxford Diffraction, 2009)'
_computing_data_reduction        'CrysAlisPro RED (Oxford Diffraction, 2009)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         1.193
_refine_diff_density_min         -0.657
_refine_diff_density_rms         0.137
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     494
_refine_ls_number_reflns         6719
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1232
_refine_ls_R_factor_gt           0.0997
_refine_ls_restrained_S_all      1.052
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1551P)²+2.7277P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2765
_refine_ls_wR_factor_ref         0.2935
_refine_special_details          Twin
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.47(5) 0.53(5)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3.a Ternary CH refined with riding coordinates:
 C7(H7), C27(H27)
3.b Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C31(H31A,H31B)
3.c Aromatic/amide H refined with riding coordinates:
 N1(H1), N2(H2), N3(H3), N4(H4A), N5(H5), N6(H6), C1(H1A), C3(H3A), C4(H4),
 C16(H16), C17(H17), C18(H18), C19(H19), C20(H20), C21(H21), C23(H23), C24(H24),
  C36(H36), C37(H37), C38(H38), C39(H39), C40(H40)
3.d Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C28(H28A,H28B,H28C),
 C29(H29A,H29B,H29C), C30(H30A,H30B,H30C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.84610(18) 1.05317(9) 0.08818(9) 0.0323(4) Uani 1 1 d . . . . .
S2 S 0.41215(17) 0.44693(9) 0.91062(9) 0.0332(4) Uani 1 1 d . . . . .
O1 O 0.8801(5) 0.7511(2) 0.1846(2) 0.0316(8) Uani 1 1 d . . . . .
O2 O 0.7344(5) 0.7931(2) -0.0103(2) 0.0304(8) Uani 1 1 d . . . . .
O3 O 0.6378(5) 1.0544(2) -0.1399(2) 0.0337(8) Uani 1 1 d . . . . .
O4 O 0.5355(5) 0.7442(2) 0.8304(2) 0.0332(8) Uani 1 1 d . . . . .
O5 O 0.2129(5) 0.7012(2) 1.0200(2) 0.0326(8) Uani 1 1 d . . . . .
O6 O 0.0111(5) 0.4407(2) 1.1408(2) 0.0331(8) Uani 1 1 d . . . . .
N1 N 0.7658(5) 0.8802(3) 0.0674(3) 0.0278(9) Uani 1 1 d . . . . .
H1 H 0.7838 0.8809 0.1156 0.033 Uiso 1 1 calc R . . . .
N2 N 0.7309(5) 0.9621(3) 0.0039(3) 0.0269(9) Uani 1 1 d . . . . .
H2 H 0.6879 0.9601 -0.0379 0.032 Uiso 1 1 calc R . . . .
N3 N 0.7284(5) 1.1243(3) -0.0582(3) 0.0278(9) Uani 1 1 d . . . . .
H3 H 0.7441 1.1775 -0.0542 0.033 Uiso 1 1 calc R . . . .
N4 N 0.3193(5) 0.6158(3) 0.9412(3) 0.0294(9) Uani 1 1 d . . . . .
H4A H 0.3823 0.6160 0.8936 0.035 Uiso 1 1 calc R . . . .
N5 N 0.2289(5) 0.5343(3) 1.0011(3) 0.0283(9) Uani 1 1 d . . . . .
H5 H 0.1509 0.5354 1.0436 0.034 Uiso 1 1 calc R . . . .
N6 N 0.1700(5) 0.3733(3) 1.0549(3) 0.0270(9) Uani 1 1 d . . . . .
H6 H 0.1871 0.3213 1.0477 0.032 Uiso 1 1 calc R . . . .
C1 C 0.8454(7) 0.5936(3) 0.2997(3) 0.0315(11) Uani 1 1 d . . . . .
H1A H 0.8378 0.5661 0.2600 0.038 Uiso 1 1 calc R . . . .
C2 C 0.8337(7) 0.5363(4) 0.3879(3) 0.0315(11) Uani 1 1 d . . . . .
C3 C 0.8495(7) 0.5793(4) 0.4452(4) 0.0343(12) Uani 1 1 d . . . . .
H3A H 0.8418 0.5426 0.5044 0.041 Uiso 1 1 calc R . . . .
C4 C 0.8764(7) 0.6760(4) 0.4148(4) 0.0353(12) Uani 1 1 d . . . . .
H4 H 0.8878 0.7031 0.4543 0.042 Uiso 1 1 calc R . . . .
C5 C 0.8870(6) 0.7337(4) 0.3286(3) 0.0308(11) Uani 1 1 d . . . . .
C6 C 0.8679(6) 0.6902(3) 0.2702(3) 0.0291(11) Uani 1 1 d . . . . .
C7 C 0.8114(7) 0.4302(4) 0.4198(4) 0.0349(12) Uani 1 1 d . . . . .
H7 H 0.8103 0.4038 0.4828 0.042 Uiso 1 1 calc R . . . .
C8 C 0.9584(7) 0.3927(4) 0.3742(4) 0.0388(13) Uani 1 1 d . . . . .
H8A H 0.9621 0.4170 0.3122 0.058 Uiso 1 1 calc GR . . . .
H8B H 0.9446 0.3251 0.3976 0.058 Uiso 1 1 calc GR . . . .
H8C H 1.0611 0.4123 0.3840 0.058 Uiso 1 1 calc GR . . . .
C9 C 0.6448(8) 0.3963(4) 0.4083(4) 0.0427(14) Uani 1 1 d . . . . .
H9A H 0.5530 0.4168 0.4409 0.064 Uiso 1 1 calc GR . . . .
H9B H 0.6359 0.3287 0.4298 0.064 Uiso 1 1 calc GR . . . .
H9C H 0.6413 0.4222 0.3472 0.064 Uiso 1 1 calc GR . . . .
C10 C 0.9139(8) 0.8392(4) 0.2949(4) 0.0380(13) Uani 1 1 d . . . . .
H10A H 0.9065 0.8580 0.3435 0.057 Uiso 1 1 calc GR . . . .
H10B H 0.8294 0.8675 0.2630 0.057 Uiso 1 1 calc GR . . . .
H10C H 1.0230 0.8595 0.2565 0.057 Uiso 1 1 calc GR . . . .
C11 C 0.8179(7) 0.7172(3) 0.1275(3) 0.0281(11) Uani 1 1 d . . . . .
H11A H 0.7200 0.6734 0.1601 0.034 Uiso 1 1 calc R . . . .
H11B H 0.9033 0.6844 0.1033 0.034 Uiso 1 1 calc R . . . .
C12 C 0.7717(6) 0.8002(3) 0.0542(3) 0.0267(11) Uani 1 1 d . . . . .
C13 C 0.7651(6) 1.0442(3) 0.0086(3) 0.0259(10) Uani 1 1 d . . . . .
C14 C 0.6699(6) 1.1268(3) -0.1297(3) 0.0270(11) Uani 1 1 d . . . . .
C15 C 0.6490(6) 1.2214(3) -0.1957(3) 0.0294(11) Uani 1 1 d . . . . .
C16 C 0.7163(7) 1.3059(4) -0.1979(4) 0.0357(12) Uani 1 1 d . . . . .
H16 H 0.7744 1.3051 -0.1556 0.043 Uiso 1 1 calc R . . . .
C17 C 0.6958(7) 1.3904(4) -0.2634(4) 0.0421(14) Uani 1 1 d . . . . .
H17 H 0.7403 1.4467 -0.2652 0.051 Uiso 1 1 calc R . . . .
C18 C 0.6097(7) 1.3914(4) -0.3259(4) 0.0407(14) Uani 1 1 d . . . . .
H18 H 0.5973 1.4485 -0.3699 0.049 Uiso 1 1 calc R . . . .
C19 C 0.5419(7) 1.3092(4) -0.3241(4) 0.0389(13) Uani 1 1 d . . . . .
H19 H 0.4840 1.3106 -0.3666 0.047 Uiso 1 1 calc R . . . .
C20 C 0.5601(7) 1.2248(4) -0.2590(4) 0.0342(12) Uani 1 1 d . . . . .
H20 H 0.5125 1.1692 -0.2571 0.041 Uiso 1 1 calc R . . . .
C21 C 0.6122(7) 0.9061(4) 0.7258(4) 0.0329(12) Uani 1 1 d . . . . .
H21 H 0.5681 0.9300 0.7680 0.039 Uiso 1 1 calc R . . . .
C22 C 0.6858(7) 0.9665(4) 0.6420(3) 0.0321(12) Uani 1 1 d . . . . .
C23 C 0.7513(8) 0.9293(4) 0.5797(4) 0.0416(14) Uani 1 1 d . . . . .
H23 H 0.8022 0.9693 0.5226 0.050 Uiso 1 1 calc R . . . .
C24 C 0.7404(7) 0.8321(4) 0.6029(4) 0.0396(13) Uani 1 1 d . . . . .
H24 H 0.7831 0.8083 0.5603 0.047 Uiso 1 1 calc R . . . .
C25 C 0.6686(7) 0.7701(4) 0.6868(4) 0.0338(12) Uani 1 1 d . . . . .
C26 C 0.6031(6) 0.8080(3) 0.7483(3) 0.0287(11) Uani 1 1 d . . . . .
C27 C 0.6875(7) 1.0726(4) 0.6182(4) 0.0361(12) Uani 1 1 d . . . . .
H27 H 0.6903 1.0829 0.6717 0.043 Uiso 1 1 calc R . . . .
C28 C 0.5263(8) 1.1082(4) 0.5915(4) 0.0470(15) Uani 1 1 d . . . . .
H28A H 0.5259 1.1745 0.5792 0.070 Uiso 1 1 calc GR . . . .
H28B H 0.4325 1.0751 0.6385 0.070 Uiso 1 1 calc GR . . . .
H28C H 0.5178 1.0978 0.5398 0.070 Uiso 1 1 calc GR . . . .
C29 C 0.8401(9) 1.1280(5) 0.5491(4) 0.0501(16) Uani 1 1 d . . . . .
H29A H 0.8331 1.1272 0.4933 0.075 Uiso 1 1 calc GR . . . .
H29B H 0.9400 1.1000 0.5654 0.075 Uiso 1 1 calc GR . . . .
H29C H 0.8439 1.1920 0.5449 0.075 Uiso 1 1 calc GR . . . .
C30 C 0.6535(7) 0.6651(4) 0.7124(4) 0.0397(13) Uani 1 1 d . . . . .
H30A H 0.7242 0.6359 0.7528 0.060 Uiso 1 1 calc GR . . . .
H30B H 0.6878 0.6512 0.6609 0.060 Uiso 1 1 calc GR . . . .
H30C H 0.5389 0.6412 0.7399 0.060 Uiso 1 1 calc GR . . . .
C31 C 0.4234(7) 0.7769(3) 0.8891(3) 0.0310(11) Uani 1 1 d . . . . .
H31A H 0.3575 0.8248 0.8565 0.037 Uiso 1 1 calc R . . . .
H31B H 0.4873 0.8043 0.9175 0.037 Uiso 1 1 calc R . . . .
C32 C 0.3104(6) 0.6947(3) 0.9564(3) 0.0288(11) Uani 1 1 d . . . . .
C33 C 0.2639(6) 0.4534(3) 0.9923(3) 0.0273(11) Uani 1 1 d . . . . .
C34 C 0.0514(6) 0.3690(3) 1.1278(3) 0.0266(11) Uani 1 1 d . . . . .
C35 C -0.0270(6) 0.2743(3) 1.1902(3) 0.0281(11) Uani 1 1 d . . . . .
C36 C 0.0394(7) 0.1902(3) 1.1917(3) 0.0316(11) Uani 1 1 d . . . . .
H36 H 0.1347 0.1913 1.1500 0.038 Uiso 1 1 calc R . . . .
C37 C -0.0361(8) 0.1052(4) 1.2550(4) 0.0387(13) Uani 1 1 d . . . . .
H37 H 0.0098 0.0493 1.2562 0.046 Uiso 1 1 calc R . . . .
C38 C -0.1777(7) 0.1025(4) 1.3159(4) 0.0404(14) Uani 1 1 d . . . . .
H38 H -0.2284 0.0449 1.3579 0.049 Uiso 1 1 calc R . . . .
C39 C -0.2463(7) 0.1861(4) 1.3151(4) 0.0403(13) Uani 1 1 d . . . . .
H39 H -0.3423 0.1845 1.3565 0.048 Uiso 1 1 calc R . . . .
C40 C -0.1713(7) 0.2707(4) 1.2529(4) 0.0358(12) Uani 1 1 d . . . . .
H40 H -0.2170 0.3264 1.2523 0.043 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 C13 1.663(5) . ?
S2 C33 1.670(5) . ?
O1 C6 1.372(6) . ?
O1 C11 1.432(6) . ?
O2 C12 1.230(6) . ?
O3 C14 1.229(6) . ?
O4 C26 1.357(6) . ?
O4 C31 1.438(6) . ?
O5 C32 1.234(6) . ?
O6 C34 1.233(6) . ?
N1 H1 0.8600 . ?
N1 N2 1.379(6) . ?
N1 C12 1.331(6) . ?
N2 H2 0.8600 . ?
N2 C13 1.331(6) . ?
N3 H3 0.8600 . ?
N3 C13 1.396(6) . ?
N3 C14 1.373(6) . ?
N4 H4A 0.8600 . ?
N4 N5 1.371(6) . ?
N4 C32 1.332(6) . ?
N5 H5 0.8600 . ?
N5 C33 1.330(6) . ?
N6 H6 0.8600 . ?
N6 C33 1.382(6) . ?
N6 C34 1.380(6) . ?
C1 H1A 0.9300 . ?
C1 C2 1.393(7) . ?
C1 C6 1.376(7) . ?
C2 C3 1.388(7) . ?
C2 C7 1.512(7) . ?
C3 H3A 0.9300 . ?
C3 C4 1.380(8) . ?
C4 H4 0.9300 . ?
C4 C5 1.368(7) . ?
C5 C6 1.417(7) . ?
C5 C10 1.503(7) . ?
C7 H7 0.9800 . ?
C7 C8 1.519(8) . ?
C7 C9 1.534(8) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.509(7) . ?
C14 C15 1.491(7) . ?
C15 C16 1.400(7) . ?
C15 C20 1.393(7) . ?
C16 H16 0.9300 . ?
C16 C17 1.384(8) . ?
C17 H17 0.9300 . ?
C17 C18 1.378(9) . ?
C18 H18 0.9300 . ?
C18 C19 1.372(8) . ?
C19 H19 0.9300 . ?
C19 C20 1.375(8) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C21 C22 1.371(7) . ?
C21 C26 1.408(7) . ?
C22 C23 1.394(8) . ?
C22 C27 1.524(7) . ?
C23 H23 0.9300 . ?
C23 C24 1.392(8) . ?
C24 H24 0.9300 . ?
C24 C25 1.376(8) . ?
C25 C26 1.390(7) . ?
C25 C30 1.503(7) . ?
C27 H27 0.9800 . ?
C27 C28 1.509(9) . ?
C27 C29 1.516(8) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 C32 1.493(7) . ?
C34 C35 1.486(7) . ?
C35 C36 1.392(7) . ?
C35 C40 1.397(7) . ?
C36 H36 0.9300 . ?
C36 C37 1.381(7) . ?
C37 H37 0.9300 . ?
C37 C38 1.369(9) . ?
C38 H38 0.9300 . ?
C38 C39 1.395(9) . ?
C39 H39 0.9300 . ?
C39 C40 1.369(8) . ?
C40 H40 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 O1 C11 117.9(4) . . ?
C26 O4 C31 117.8(4) . . ?
N2 N1 H1 119.9 . . ?
C12 N1 H1 119.9 . . ?
C12 N1 N2 120.2(4) . . ?
N1 N2 H2 120.6 . . ?
C13 N2 N1 118.8(4) . . ?
C13 N2 H2 120.6 . . ?
C13 N3 H3 116.7 . . ?
C14 N3 H3 116.7 . . ?
C14 N3 C13 126.6(4) . . ?
N5 N4 H4A 119.7 . . ?
C32 N4 H4A 119.7 . . ?
C32 N4 N5 120.5(4) . . ?
N4 N5 H5 120.6 . . ?
C33 N5 N4 118.8(4) . . ?
C33 N5 H5 120.6 . . ?
C33 N6 H6 117.0 . . ?
C34 N6 H6 117.0 . . ?
C34 N6 C33 126.1(4) . . ?
C2 C1 H1A 119.4 . . ?
C6 C1 H1A 119.4 . . ?
C6 C1 C2 121.1(5) . . ?
C1 C2 C7 121.0(5) . . ?
C3 C2 C1 118.1(5) . . ?
C3 C2 C7 120.9(5) . . ?
C2 C3 H3A 119.8 . . ?
C4 C3 C2 120.5(5) . . ?
C4 C3 H3A 119.8 . . ?
C3 C4 H4 118.8 . . ?
C5 C4 C3 122.4(5) . . ?
C5 C4 H4 118.8 . . ?
C4 C5 C6 117.3(5) . . ?
C4 C5 C10 122.9(5) . . ?
C6 C5 C10 119.7(5) . . ?
O1 C6 C1 124.5(4) . . ?
O1 C6 C5 114.9(4) . . ?
C1 C6 C5 120.5(5) . . ?
C2 C7 H7 107.6 . . ?
C2 C7 C8 110.9(4) . . ?
C2 C7 C9 112.5(4) . . ?
C8 C7 H7 107.6 . . ?
C8 C7 C9 110.5(5) . . ?
C9 C7 H7 107.6 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O1 C11 H11A 110.0 . . ?
O1 C11 H11B 110.0 . . ?
O1 C11 C12 108.7(4) . . ?
H11A C11 H11B 108.3 . . ?
C12 C11 H11A 110.0 . . ?
C12 C11 H11B 110.0 . . ?
O2 C12 N1 122.8(4) . . ?
O2 C12 C11 122.5(4) . . ?
N1 C12 C11 114.5(4) . . ?
N2 C13 S1 123.2(4) . . ?
N2 C13 N3 115.8(4) . . ?
N3 C13 S1 121.0(3) . . ?
O3 C14 N3 121.7(4) . . ?
O3 C14 C15 121.1(5) . . ?
N3 C14 C15 117.2(4) . . ?
C16 C15 C14 123.3(5) . . ?
C20 C15 C14 117.7(5) . . ?
C20 C15 C16 119.0(5) . . ?
C15 C16 H16 120.3 . . ?
C17 C16 C15 119.5(5) . . ?
C17 C16 H16 120.3 . . ?
C16 C17 H17 119.9 . . ?
C18 C17 C16 120.2(6) . . ?
C18 C17 H17 119.9 . . ?
C17 C18 H18 119.6 . . ?
C19 C18 C17 120.9(5) . . ?
C19 C18 H18 119.6 . . ?
C18 C19 H19 120.3 . . ?
C18 C19 C20 119.5(5) . . ?
C20 C19 H19 120.3 . . ?
C15 C20 H20 119.5 . . ?
C19 C20 C15 120.9(5) . . ?
C19 C20 H20 119.5 . . ?
C22 C21 H21 119.8 . . ?
C22 C21 C26 120.3(5) . . ?
C26 C21 H21 119.8 . . ?
C21 C22 C23 119.0(5) . . ?
C21 C22 C27 119.3(5) . . ?
C23 C22 C27 121.6(5) . . ?
C22 C23 H23 120.0 . . ?
C24 C23 C22 120.0(5) . . ?
C24 C23 H23 120.0 . . ?
C23 C24 H24 119.0 . . ?
C25 C24 C23 122.1(5) . . ?
C25 C24 H24 119.0 . . ?
C24 C25 C26 117.5(5) . . ?
C24 C25 C30 122.6(5) . . ?
C26 C25 C30 119.8(5) . . ?
O4 C26 C21 123.3(4) . . ?
O4 C26 C25 115.5(4) . . ?
C25 C26 C21 121.2(5) . . ?
C22 C27 H27 107.1 . . ?
C28 C27 C22 109.9(4) . . ?
C28 C27 H27 107.1 . . ?
C28 C27 C29 111.6(5) . . ?
C29 C27 C22 113.8(5) . . ?
C29 C27 H27 107.1 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C25 C30 H30A 109.5 . . ?
C25 C30 H30B 109.5 . . ?
C25 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O4 C31 H31A 110.0 . . ?
O4 C31 H31B 110.0 . . ?
O4 C31 C32 108.4(4) . . ?
H31A C31 H31B 108.4 . . ?
C32 C31 H31A 110.0 . . ?
C32 C31 H31B 110.0 . . ?
O5 C32 N4 123.0(5) . . ?
O5 C32 C31 121.7(4) . . ?
N4 C32 C31 115.3(4) . . ?
N5 C33 S2 122.8(4) . . ?
N5 C33 N6 116.3(4) . . ?
N6 C33 S2 120.8(4) . . ?
O6 C34 N6 121.6(4) . . ?
O6 C34 C35 121.1(5) . . ?
N6 C34 C35 117.2(4) . . ?
C36 C35 C34 123.6(5) . . ?
C36 C35 C40 118.8(5) . . ?
C40 C35 C34 117.4(5) . . ?
C35 C36 H36 120.0 . . ?
C37 C36 C35 120.0(5) . . ?
C37 C36 H36 120.0 . . ?
C36 C37 H37 119.7 . . ?
C38 C37 C36 120.6(6) . . ?
C38 C37 H37 119.7 . . ?
C37 C38 H38 119.9 . . ?
C37 C38 C39 120.1(5) . . ?
C39 C38 H38 119.9 . . ?
C38 C39 H39 120.2 . . ?
C40 C39 C38 119.6(5) . . ?
C40 C39 H39 120.2 . . ?
C35 C40 H40 119.6 . . ?
C39 C40 C35 120.9(5) . . ?
C39 C40 H40 119.6 . . ?

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
O1 C11 C12 O2 170.8(4) . . . . ?
O1 C11 C12 N1 -12.7(6) . . . . ?
O3 C14 C15 C16 -165.8(5) . . . . ?
O3 C14 C15 C20 13.0(7) . . . . ?
O4 C31 C32 O5 172.7(5) . . . . ?
O4 C31 C32 N4 -9.1(6) . . . . ?
O6 C34 C35 C36 -163.7(5) . . . . ?
O6 C34 C35 C40 13.3(7) . . . . ?
N1 N2 C13 S1 -0.8(6) . . . . ?
N1 N2 C13 N3 179.3(4) . . . . ?
N2 N1 C12 O2 -5.8(7) . . . . ?
N2 N1 C12 C11 177.7(4) . . . . ?
N3 C14 C15 C16 13.3(7) . . . . ?
N3 C14 C15 C20 -167.8(4) . . . . ?
N4 N5 C33 S2 -0.7(7) . . . . ?
N4 N5 C33 N6 179.4(4) . . . . ?
N5 N4 C32 O5 -5.8(8) . . . . ?
N5 N4 C32 C31 176.1(4) . . . . ?
N6 C34 C35 C36 16.7(7) . . . . ?
N6 C34 C35 C40 -166.3(4) . . . . ?
C1 C2 C3 C4 -0.2(8) . . . . ?
C1 C2 C7 C8 60.6(7) . . . . ?
C1 C2 C7 C9 -63.7(7) . . . . ?
C2 C1 C6 O1 -179.8(5) . . . . ?
C2 C1 C6 C5 2.7(8) . . . . ?
C2 C3 C4 C5 0.7(8) . . . . ?
C3 C2 C7 C8 -117.0(6) . . . . ?
C3 C2 C7 C9 118.7(6) . . . . ?
C3 C4 C5 C6 0.4(8) . . . . ?
C3 C4 C5 C10 179.1(5) . . . . ?
C4 C5 C6 O1 -179.8(5) . . . . ?
C4 C5 C6 C1 -2.1(8) . . . . ?
C6 O1 C11 C12 155.1(4) . . . . ?
C6 C1 C2 C3 -1.5(8) . . . . ?
C6 C1 C2 C7 -179.1(5) . . . . ?
C7 C2 C3 C4 177.4(5) . . . . ?
C10 C5 C6 O1 1.5(7) . . . . ?
C10 C5 C6 C1 179.2(5) . . . . ?
C11 O1 C6 C1 19.2(7) . . . . ?
C11 O1 C6 C5 -163.2(4) . . . . ?
C12 N1 N2 C13 -163.9(4) . . . . ?
C13 N3 C14 O3 2.6(8) . . . . ?
C13 N3 C14 C15 -176.5(4) . . . . ?
C14 N3 C13 S1 176.3(4) . . . . ?
C14 N3 C13 N2 -3.7(7) . . . . ?
C14 C15 C16 C17 177.7(5) . . . . ?
C14 C15 C20 C19 -177.2(5) . . . . ?
C15 C16 C17 C18 0.1(9) . . . . ?
C16 C15 C20 C19 1.7(8) . . . . ?
C16 C17 C18 C19 0.5(9) . . . . ?
C17 C18 C19 C20 0.1(9) . . . . ?
C18 C19 C20 C15 -1.1(8) . . . . ?
C20 C15 C16 C17 -1.1(8) . . . . ?
C21 C22 C23 C24 0.4(9) . . . . ?
C21 C22 C27 C28 -85.8(6) . . . . ?
C21 C22 C27 C29 148.3(5) . . . . ?
C22 C21 C26 O4 178.5(5) . . . . ?
C22 C21 C26 C25 0.3(8) . . . . ?
C22 C23 C24 C25 -1.1(9) . . . . ?
C23 C22 C27 C28 91.7(6) . . . . ?
C23 C22 C27 C29 -34.2(8) . . . . ?
C23 C24 C25 C26 1.3(8) . . . . ?
C23 C24 C25 C30 179.0(5) . . . . ?
C24 C25 C26 O4 -179.2(5) . . . . ?
C24 C25 C26 C21 -0.9(8) . . . . ?
C26 O4 C31 C32 155.8(4) . . . . ?
C26 C21 C22 C23 -0.1(8) . . . . ?
C26 C21 C22 C27 177.4(5) . . . . ?
C27 C22 C23 C24 -177.0(5) . . . . ?
C30 C25 C26 O4 3.0(7) . . . . ?
C30 C25 C26 C21 -178.7(5) . . . . ?
C31 O4 C26 C21 19.8(7) . . . . ?
C31 O4 C26 C25 -161.9(5) . . . . ?
C32 N4 N5 C33 -167.6(5) . . . . ?
C33 N6 C34 O6 4.4(8) . . . . ?
C33 N6 C34 C35 -176.0(4) . . . . ?
C34 N6 C33 S2 176.0(4) . . . . ?
C34 N6 C33 N5 -4.0(7) . . . . ?
C34 C35 C36 C37 176.3(5) . . . . ?
C34 C35 C40 C39 -177.0(5) . . . . ?
C35 C36 C37 C38 0.9(8) . . . . ?
C36 C35 C40 C39 0.2(8) . . . . ?
C36 C37 C38 C39 -0.7(8) . . . . ?
C37 C38 C39 C40 0.2(8) . . . . ?
C38 C39 C40 C35 0.0(8) . . . . ?
C40 C35 C36 C37 -0.7(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.47(5)
2 0.53(5)
