# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2014

####################################################################### 
# 
# 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/. 
# 
# Audit and citation data items have may 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_C18H27N3O7SCompound1
_database_code_depnum_ccdc_archive 'CCDC 978806'
_audit_update_record             
;
2013-12-26 deposited with the CCDC.
2014-12-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            foldamers
_chemical_melting_point          '110-113 degree centigrade'
_chemical_formula_moiety         'C18 H27 N3 O7 S'
_chemical_formula_sum            'C18 H27 N3 O7 S'
_chemical_formula_weight         429.49

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                   10.0269(3)
_cell_length_b                   11.0127(3)
_cell_length_c                   19.1212(5)
_cell_angle_alpha                100.996(2)
_cell_angle_beta                 90.025(2)
_cell_angle_gamma                90.667(1)
_cell_volume                     2072.5(1)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9904
_cell_measurement_theta_min      2.30
_cell_measurement_theta_max      28.12

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.07
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.376
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             912
_exptl_absorpt_coefficient_mu    0.201
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9403
_exptl_absorpt_correction_T_max  0.9861
_exptl_absorpt_process_details   'Bruker SADABS'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            30705
_diffrn_reflns_av_R_equivalents  0.0366
_diffrn_reflns_av_sigmaI/netI    0.0340
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.99
_diffrn_reflns_theta_max         25.00
_reflns_number_total             7277
_reflns_number_gt                5958
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL PyMOL and PLATON'
_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)+(0.0381P)²+1.3160P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    riding
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7277
_refine_ls_number_parameters     535
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0487
_refine_ls_R_factor_gt           0.0360
_refine_ls_wR_factor_ref         0.0893
_refine_ls_wR_factor_gt          0.0829
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_restrained_S_all      1.015
_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
S S 0.05860(5) 0.24554(4) 0.34801(2) 0.01646(12) Uani 1 1 d . . .
O1 O 0.17917(12) 0.20077(12) 0.10301(7) 0.0184(3) Uani 1 1 d . . .
O2 O 0.21108(13) 0.05189(12) 0.16997(7) 0.0206(3) Uani 1 1 d . . .
O3 O -0.05592(13) -0.17801(12) 0.20765(7) 0.0200(3) Uani 1 1 d . . .
O4 O 0.00391(13) 0.27996(12) 0.28532(7) 0.0197(3) Uani 1 1 d . . .
O5 O 0.08069(13) 0.33854(12) 0.41046(7) 0.0230(3) Uani 1 1 d . . .
O6 O 0.23440(15) -0.06148(13) 0.34213(8) 0.0294(3) Uani 1 1 d . . .
O7 O 0.40665(14) -0.00176(13) 0.41697(8) 0.0265(3) Uani 1 1 d . . .
N1 N 0.01037(15) 0.07854(14) 0.11995(8) 0.0168(3) Uani 1 1 d . . .
H1 H -0.0400 0.1351 0.1094 0.020 Uiso 1 1 calc R . .
N2 N -0.07220(15) 0.02954(14) 0.24939(8) 0.0168(3) Uani 1 1 d . . .
H2 H -0.0695 0.1003 0.2367 0.020 Uiso 1 1 calc R . .
N3 N 0.20051(15) 0.18413(15) 0.32427(9) 0.0202(4) Uani 1 1 d . . .
H3 H 0.2219 0.1687 0.2799 0.024 Uiso 1 1 calc R . .
C1 C 0.14101(19) 0.10619(17) 0.13428(10) 0.0164(4) Uani 1 1 d . . .
C2 C -0.04922(18) -0.04360(17) 0.12159(10) 0.0168(4) Uani 1 1 d . . .
C3 C -0.05631(18) -0.07127(17) 0.19734(10) 0.0161(4) Uani 1 1 d . . .
C4 C -0.09277(18) 0.03011(17) 0.32237(10) 0.0164(4) Uani 1 1 d . . .
C5 C -0.16544(19) -0.06289(17) 0.34556(10) 0.0195(4) Uani 1 1 d . . .
H5 H -0.1989 -0.1297 0.3128 0.023 Uiso 1 1 calc R . .
C6 C -0.18782(19) -0.05572(18) 0.41770(11) 0.0214(4) Uani 1 1 d . . .
H6 H -0.2359 -0.1185 0.4329 0.026 Uiso 1 1 calc R . .
C7 C -0.1401(2) 0.04281(18) 0.46741(11) 0.0219(4) Uani 1 1 d . . .
H7 H -0.1567 0.0465 0.5156 0.026 Uiso 1 1 calc R . .
C8 C -0.06763(19) 0.13607(18) 0.44513(10) 0.0191(4) Uani 1 1 d . . .
H8 H -0.0354 0.2030 0.4783 0.023 Uiso 1 1 calc R . .
C9 C -0.04329(18) 0.12915(17) 0.37316(10) 0.0161(4) Uani 1 1 d . . .
C10 C 0.2924(2) 0.15471(19) 0.37693(12) 0.0249(5) Uani 1 1 d . . .
H10C H 0.2629 0.1948 0.4239 0.030 Uiso 1 1 calc R . .
H10D H 0.3798 0.1883 0.3690 0.030 Uiso 1 1 calc R . .
C11 C 0.30454(19) 0.01812(19) 0.37541(10) 0.0208(4) Uani 1 1 d . . .
C12 C 0.4334(2) -0.1299(2) 0.41946(12) 0.0320(5) Uani 1 1 d . . .
H12D H 0.3526 -0.1699 0.4304 0.048 Uiso 1 1 calc R . .
H12E H 0.4990 -0.1335 0.4556 0.048 Uiso 1 1 calc R . .
H12F H 0.4663 -0.1710 0.3741 0.048 Uiso 1 1 calc R . .
C13 C 0.31862(18) 0.25041(18) 0.10884(10) 0.0190(4) Uani 1 1 d . . .
C14 C 0.3151(2) 0.34356(18) 0.05942(11) 0.0219(4) Uani 1 1 d . . .
H14D H 0.2899 0.3021 0.0124 0.033 Uiso 1 1 calc R . .
H14E H 0.4019 0.3808 0.0579 0.033 Uiso 1 1 calc R . .
H14F H 0.2514 0.4065 0.0768 0.033 Uiso 1 1 calc R . .
C15 C 0.4174(2) 0.14862(19) 0.08200(12) 0.0258(5) Uani 1 1 d . . .
H15D H 0.4164 0.0895 0.1129 0.039 Uiso 1 1 calc R . .
H15E H 0.5053 0.1839 0.0814 0.039 Uiso 1 1 calc R . .
H15F H 0.3930 0.1082 0.0346 0.039 Uiso 1 1 calc R . .
C16 C 0.3474(2) 0.3139(2) 0.18492(11) 0.0267(5) Uani 1 1 d . . .
H16D H 0.2753 0.3680 0.2022 0.040 Uiso 1 1 calc R . .
H16E H 0.4288 0.3610 0.1865 0.040 Uiso 1 1 calc R . .
H16F H 0.3562 0.2527 0.2143 0.040 Uiso 1 1 calc R . .
C17 C 0.0266(2) -0.14617(18) 0.07329(11) 0.0231(5) Uani 1 1 d . . .
H17D H 0.0275 -0.1306 0.0256 0.035 Uiso 1 1 calc R . .
H17E H -0.0166 -0.2243 0.0736 0.035 Uiso 1 1 calc R . .
H17F H 0.1165 -0.1482 0.0903 0.035 Uiso 1 1 calc R . .
C18 C -0.19319(19) -0.03973(18) 0.09517(11) 0.0215(4) Uani 1 1 d . . .
H18D H -0.2383 0.0288 0.1237 0.032 Uiso 1 1 calc R . .
H18E H -0.2386 -0.1154 0.0990 0.032 Uiso 1 1 calc R . .
H18F H -0.1929 -0.0301 0.0463 0.032 Uiso 1 1 calc R . .
S' S 0.73338(5) 0.60016(4) 0.39188(3) 0.01803(12) Uani 1 1 d . . .
O1' O 0.61908(13) 0.73246(12) 0.16805(7) 0.0210(3) Uani 1 1 d . . .
O2' O 0.57501(13) 0.52876(13) 0.12218(7) 0.0251(3) Uani 1 1 d . . .
O3' O 0.79771(14) 0.27467(12) 0.14753(7) 0.0229(3) Uani 1 1 d . . .
O4' O 0.71532(13) 0.65867(12) 0.33151(7) 0.0207(3) Uani 1 1 d . . .
O5' O 0.65998(13) 0.64395(13) 0.45563(7) 0.0246(3) Uani 1 1 d . . .
O6' O 1.14882(14) 0.60733(14) 0.45354(8) 0.0315(4) Uani 1 1 d . . .
O7' O 1.21483(13) 0.54107(13) 0.34032(7) 0.0239(3) Uani 1 1 d . . .
N1' N 0.78537(15) 0.60055(14) 0.15095(8) 0.0174(3) Uani 1 1 d . . .
H1' H 0.8333 0.6646 0.1681 0.021 Uiso 1 1 calc R . .
N2' N 0.74973(15) 0.43611(14) 0.23840(8) 0.0171(3) Uani 1 1 d . . .
H2' H 0.7489 0.5156 0.2485 0.021 Uiso 1 1 calc R . .
N3' N 0.88959(16) 0.61650(15) 0.41359(9) 0.0207(4) Uani 1 1 d . . .
H3' H 0.9130 0.6412 0.4573 0.025 Uiso 1 1 calc R . .
C1' C 0.65171(19) 0.61320(18) 0.14449(10) 0.0182(4) Uani 1 1 d . . .
C2' C 0.84974(19) 0.48117(17) 0.12951(10) 0.0184(4) Uani 1 1 d . . .
C3' C 0.79305(18) 0.38556(17) 0.17174(10) 0.0175(4) Uani 1 1 d . . .
C4' C 0.70621(18) 0.37559(17) 0.29277(10) 0.0168(4) Uani 1 1 d . . .
C5' C 0.67081(18) 0.25029(18) 0.27843(11) 0.0198(4) Uani 1 1 d . . .
H5' H 0.6733 0.2063 0.2318 0.024 Uiso 1 1 calc R . .
C6' C 0.63223(19) 0.19102(19) 0.33265(11) 0.0232(5) Uani 1 1 d . . .
H6' H 0.6102 0.1072 0.3221 0.028 Uiso 1 1 calc R . .
C7' C 0.6257(2) 0.25403(19) 0.40236(11) 0.0249(5) Uani 1 1 d . . .
H7' H 0.6012 0.2127 0.4386 0.030 Uiso 1 1 calc R . .
C8' C 0.65592(19) 0.3787(2) 0.41763(11) 0.0232(5) Uani 1 1 d . . .
H8' H 0.6493 0.4222 0.4642 0.028 Uiso 1 1 calc R . .
C9' C 0.69632(18) 0.44000(17) 0.36367(10) 0.0171(4) Uani 1 1 d . . .
C10' C 0.99029(19) 0.58846(18) 0.35755(11) 0.0213(4) Uani 1 1 d . . .
H10A H 0.9912 0.6524 0.3290 0.026 Uiso 1 1 calc R . .
H10B H 0.9687 0.5102 0.3266 0.026 Uiso 1 1 calc R . .
C11' C 1.1254(2) 0.58153(18) 0.39083(11) 0.0215(4) Uani 1 1 d . . .
C12' C 1.3456(2) 0.5164(2) 0.36624(12) 0.0279(5) Uani 1 1 d . . .
H12A H 1.3844 0.5919 0.3920 0.042 Uiso 1 1 calc R . .
H12B H 1.4017 0.4833 0.3266 0.042 Uiso 1 1 calc R . .
H12C H 1.3375 0.4577 0.3972 0.042 Uiso 1 1 calc R . .
C13' C 0.47836(19) 0.7706(2) 0.17233(11) 0.0232(5) Uani 1 1 d . . .
C14' C 0.4253(2) 0.7637(3) 0.09766(12) 0.0447(7) Uani 1 1 d . . .
H14A H 0.4836 0.8095 0.0721 0.067 Uiso 1 1 calc R . .
H14B H 0.3377 0.7985 0.0999 0.067 Uiso 1 1 calc R . .
H14C H 0.4209 0.6789 0.0736 0.067 Uiso 1 1 calc R . .
C15' C 0.4895(2) 0.90330(19) 0.21204(12) 0.0287(5) Uani 1 1 d . . .
H15A H 0.5265 0.9049 0.2585 0.043 Uiso 1 1 calc R . .
H15B H 0.4026 0.9396 0.2166 0.043 Uiso 1 1 calc R . .
H15C H 0.5466 0.9495 0.1861 0.043 Uiso 1 1 calc R . .
C16' C 0.3971(2) 0.6941(2) 0.21562(13) 0.0355(6) Uani 1 1 d . . .
H16A H 0.3788 0.6139 0.1873 0.053 Uiso 1 1 calc R . .
H16B H 0.3146 0.7350 0.2296 0.053 Uiso 1 1 calc R . .
H16C H 0.4465 0.6852 0.2573 0.053 Uiso 1 1 calc R . .
C17' C 0.8341(2) 0.43144(19) 0.04968(11) 0.0270(5) Uani 1 1 d . . .
H17A H 0.7412 0.4186 0.0381 0.040 Uiso 1 1 calc R . .
H17B H 0.8801 0.3544 0.0371 0.040 Uiso 1 1 calc R . .
H17C H 0.8713 0.4901 0.0236 0.040 Uiso 1 1 calc R . .
C18' C 0.99753(19) 0.49888(19) 0.14928(11) 0.0237(5) Uani 1 1 d . . .
H18A H 1.0383 0.5535 0.1217 0.036 Uiso 1 1 calc R . .
H18B H 1.0410 0.4203 0.1394 0.036 Uiso 1 1 calc R . .
H18C H 1.0059 0.5340 0.1991 0.036 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
S O5 1.4324(14) . ?
S O4 1.4349(14) . ?
S N3 1.6105(16) . ?
S C9 1.7672(18) . ?
O1 C1 1.348(2) . ?
O1 C13 1.492(2) . ?
O2 C1 1.217(2) . ?
O3 C3 1.228(2) . ?
O6 C11 1.200(2) . ?
O7 C11 1.341(2) . ?
O7 C12 1.449(2) . ?
N1 C1 1.357(2) . ?
N1 C2 1.471(2) . ?
N1 H1 0.8600 . ?
N2 C3 1.353(2) . ?
N2 C4 1.410(2) . ?
N2 H2 0.8600 . ?
N3 C10 1.448(2) . ?
N3 H3 0.8600 . ?
C2 C17 1.526(3) . ?
C2 C18 1.533(3) . ?
C2 C3 1.537(3) . ?
C4 C5 1.390(3) . ?
C4 C9 1.401(3) . ?
C5 C6 1.385(3) . ?
C5 H5 0.9300 . ?
C6 C7 1.380(3) . ?
C6 H6 0.9300 . ?
C7 C8 1.384(3) . ?
C7 H7 0.9300 . ?
C8 C9 1.386(3) . ?
C8 H8 0.9300 . ?
C10 C11 1.505(3) . ?
C10 H10C 0.9700 . ?
C10 H10D 0.9700 . ?
C12 H12D 0.9600 . ?
C12 H12E 0.9600 . ?
C12 H12F 0.9600 . ?
C13 C16 1.515(3) . ?
C13 C15 1.519(3) . ?
C13 C14 1.522(3) . ?
C14 H14D 0.9600 . ?
C14 H14E 0.9600 . ?
C14 H14F 0.9600 . ?
C15 H15D 0.9600 . ?
C15 H15E 0.9600 . ?
C15 H15F 0.9600 . ?
C16 H16D 0.9600 . ?
C16 H16E 0.9600 . ?
C16 H16F 0.9600 . ?
C17 H17D 0.9600 . ?
C17 H17E 0.9600 . ?
C17 H17F 0.9600 . ?
C18 H18D 0.9600 . ?
C18 H18E 0.9600 . ?
C18 H18F 0.9600 . ?
S' O5' 1.4300(14) . ?
S' O4' 1.4376(14) . ?
S' N3' 1.6194(16) . ?
S' C9' 1.7780(19) . ?
O1' C1' 1.349(2) . ?
O1' C13' 1.475(2) . ?
O2' C1' 1.212(2) . ?
O3' C3' 1.222(2) . ?
O6' C11' 1.201(2) . ?
O7' C11' 1.335(2) . ?
O7' C12' 1.448(2) . ?
N1' C1' 1.357(2) . ?
N1' C2' 1.459(2) . ?
N1' H1' 0.8600 . ?
N2' C3' 1.363(2) . ?
N2' C4' 1.405(2) . ?
N2' H2' 0.8600 . ?
N3' C10' 1.465(3) . ?
N3' H3' 0.8600 . ?
C2' C17' 1.528(3) . ?
C2' C18' 1.530(3) . ?
C2' C3' 1.548(3) . ?
C4' C5' 1.396(3) . ?
C4' C9' 1.409(3) . ?
C5' C6' 1.380(3) . ?
C5' H5' 0.9300 . ?
C6' C7' 1.382(3) . ?
C6' H6' 0.9300 . ?
C7' C8' 1.378(3) . ?
C7' H7' 0.9300 . ?
C8' C9' 1.394(3) . ?
C8' H8' 0.9300 . ?
C10' C11' 1.505(3) . ?
C10' H10A 0.9700 . ?
C10' H10B 0.9700 . ?
C12' H12A 0.9600 . ?
C12' H12B 0.9600 . ?
C12' H12C 0.9600 . ?
C13' C14' 1.512(3) . ?
C13' C15' 1.516(3) . ?
C13' C16' 1.519(3) . ?
C14' H14A 0.9600 . ?
C14' H14B 0.9600 . ?
C14' H14C 0.9600 . ?
C15' H15A 0.9600 . ?
C15' H15B 0.9600 . ?
C15' H15C 0.9600 . ?
C16' H16A 0.9600 . ?
C16' H16B 0.9600 . ?
C16' H16C 0.9600 . ?
C17' H17A 0.9600 . ?
C17' H17B 0.9600 . ?
C17' H17C 0.9600 . ?
C18' H18A 0.9600 . ?
C18' H18B 0.9600 . ?
C18' H18C 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
O5 S O4 119.45(8) . . ?
O5 S N3 107.48(9) . . ?
O4 S N3 105.67(8) . . ?
O5 S C9 107.26(9) . . ?
O4 S C9 109.20(8) . . ?
N3 S C9 107.20(8) . . ?
C1 O1 C13 121.78(14) . . ?
C11 O7 C12 116.09(16) . . ?
C1 N1 C2 123.17(15) . . ?
C1 N1 H1 118.4 . . ?
C2 N1 H1 118.4 . . ?
C3 N2 C4 126.51(16) . . ?
C3 N2 H2 116.7 . . ?
C4 N2 H2 116.7 . . ?
C10 N3 S 120.58(14) . . ?
C10 N3 H3 119.7 . . ?
S N3 H3 119.7 . . ?
O2 C1 O1 126.30(17) . . ?
O2 C1 N1 123.96(17) . . ?
O1 C1 N1 109.74(16) . . ?
N1 C2 C17 111.15(15) . . ?
N1 C2 C18 106.41(15) . . ?
C17 C2 C18 109.99(16) . . ?
N1 C2 C3 112.57(15) . . ?
C17 C2 C3 109.62(15) . . ?
C18 C2 C3 106.96(15) . . ?
O3 C3 N2 124.03(17) . . ?
O3 C3 C2 121.21(17) . . ?
N2 C3 C2 114.60(15) . . ?
C5 C4 C9 118.70(17) . . ?
C5 C4 N2 121.81(17) . . ?
C9 C4 N2 119.45(16) . . ?
C6 C5 C4 119.75(18) . . ?
C6 C5 H5 120.1 . . ?
C4 C5 H5 120.1 . . ?
C7 C6 C5 121.27(18) . . ?
C7 C6 H6 119.4 . . ?
C5 C6 H6 119.4 . . ?
C6 C7 C8 119.62(18) . . ?
C6 C7 H7 120.2 . . ?
C8 C7 H7 120.2 . . ?
C7 C8 C9 119.60(18) . . ?
C7 C8 H8 120.2 . . ?
C9 C8 H8 120.2 . . ?
C8 C9 C4 121.04(17) . . ?
C8 C9 S 117.77(14) . . ?
C4 C9 S 121.13(14) . . ?
N3 C10 C11 113.63(17) . . ?
N3 C10 H10C 108.8 . . ?
C11 C10 H10C 108.8 . . ?
N3 C10 H10D 108.8 . . ?
C11 C10 H10D 108.8 . . ?
H10C C10 H10D 107.7 . . ?
O6 C11 O7 124.79(19) . . ?
O6 C11 C10 125.65(18) . . ?
O7 C11 C10 109.56(17) . . ?
O7 C12 H12D 109.5 . . ?
O7 C12 H12E 109.5 . . ?
H12D C12 H12E 109.5 . . ?
O7 C12 H12F 109.5 . . ?
H12D C12 H12F 109.5 . . ?
H12E C12 H12F 109.5 . . ?
O1 C13 C16 109.82(15) . . ?
O1 C13 C15 110.79(15) . . ?
C16 C13 C15 112.21(17) . . ?
O1 C13 C14 101.88(14) . . ?
C16 C13 C14 111.09(17) . . ?
C15 C13 C14 110.59(16) . . ?
C13 C14 H14D 109.5 . . ?
C13 C14 H14E 109.5 . . ?
H14D C14 H14E 109.5 . . ?
C13 C14 H14F 109.5 . . ?
H14D C14 H14F 109.5 . . ?
H14E C14 H14F 109.5 . . ?
C13 C15 H15D 109.5 . . ?
C13 C15 H15E 109.5 . . ?
H15D C15 H15E 109.5 . . ?
C13 C15 H15F 109.5 . . ?
H15D C15 H15F 109.5 . . ?
H15E C15 H15F 109.5 . . ?
C13 C16 H16D 109.5 . . ?
C13 C16 H16E 109.5 . . ?
H16D C16 H16E 109.5 . . ?
C13 C16 H16F 109.5 . . ?
H16D C16 H16F 109.5 . . ?
H16E C16 H16F 109.5 . . ?
C2 C17 H17D 109.5 . . ?
C2 C17 H17E 109.5 . . ?
H17D C17 H17E 109.5 . . ?
C2 C17 H17F 109.5 . . ?
H17D C17 H17F 109.5 . . ?
H17E C17 H17F 109.5 . . ?
C2 C18 H18D 109.5 . . ?
C2 C18 H18E 109.5 . . ?
H18D C18 H18E 109.5 . . ?
C2 C18 H18F 109.5 . . ?
H18D C18 H18F 109.5 . . ?
H18E C18 H18F 109.5 . . ?
O5' S' O4' 119.12(8) . . ?
O5' S' N3' 106.25(8) . . ?
O4' S' N3' 106.70(8) . . ?
O5' S' C9' 108.05(9) . . ?
O4' S' C9' 107.53(8) . . ?
N3' S' C9' 108.88(9) . . ?
C1' O1' C13' 120.74(15) . . ?
C11' O7' C12' 115.11(16) . . ?
C1' N1' C2' 121.67(16) . . ?
C1' N1' H1' 119.2 . . ?
C2' N1' H1' 119.2 . . ?
C3' N2' C4' 128.61(16) . . ?
C3' N2' H2' 115.7 . . ?
C4' N2' H2' 115.7 . . ?
C10' N3' S' 118.90(13) . . ?
C10' N3' H3' 120.5 . . ?
S' N3' H3' 120.5 . . ?
O2' C1' O1' 126.24(18) . . ?
O2' C1' N1' 124.41(18) . . ?
O1' C1' N1' 109.33(16) . . ?
N1' C2' C17' 111.63(16) . . ?
N1' C2' C18' 107.64(15) . . ?
C17' C2' C18' 110.24(16) . . ?
N1' C2' C3' 110.91(15) . . ?
C17' C2' C3' 109.66(16) . . ?
C18' C2' C3' 106.62(15) . . ?
O3' C3' N2' 124.79(17) . . ?
O3' C3' C2' 120.96(17) . . ?
N2' C3' C2' 114.03(16) . . ?
C5' C4' N2' 121.29(17) . . ?
C5' C4' C9' 117.87(17) . . ?
N2' C4' C9' 120.83(16) . . ?
C6' C5' C4' 120.71(19) . . ?
C6' C5' H5' 119.6 . . ?
C4' C5' H5' 119.6 . . ?
C5' C6' C7' 121.13(19) . . ?
C5' C6' H6' 119.4 . . ?
C7' C6' H6' 119.4 . . ?
C8' C7' C6' 119.31(18) . . ?
C8' C7' H7' 120.3 . . ?
C6' C7' H7' 120.3 . . ?
C7' C8' C9' 120.40(19) . . ?
C7' C8' H8' 119.8 . . ?
C9' C8' H8' 119.8 . . ?
C8' C9' C4' 120.51(18) . . ?
C8' C9' S' 115.10(15) . . ?
C4' C9' S' 124.39(14) . . ?
N3' C10' C11' 109.54(16) . . ?
N3' C10' H10A 109.8 . . ?
C11' C10' H10A 109.8 . . ?
N3' C10' H10B 109.8 . . ?
C11' C10' H10B 109.8 . . ?
H10A C10' H10B 108.2 . . ?
O6' C11' O7' 125.12(18) . . ?
O6' C11' C10' 125.02(19) . . ?
O7' C11' C10' 109.86(17) . . ?
O7' C12' H12A 109.5 . . ?
O7' C12' H12B 109.5 . . ?
H12A C12' H12B 109.5 . . ?
O7' C12' H12C 109.5 . . ?
H12A C12' H12C 109.5 . . ?
H12B C12' H12C 109.5 . . ?
O1' C13' C14' 108.80(16) . . ?
O1' C13' C15' 101.81(15) . . ?
C14' C13' C15' 111.38(19) . . ?
O1' C13' C16' 110.97(16) . . ?
C14' C13' C16' 113.3(2) . . ?
C15' C13' C16' 109.98(17) . . ?
C13' C14' H14A 109.5 . . ?
C13' C14' H14B 109.5 . . ?
H14A C14' H14B 109.5 . . ?
C13' C14' H14C 109.5 . . ?
H14A C14' H14C 109.5 . . ?
H14B C14' H14C 109.5 . . ?
C13' C15' H15A 109.5 . . ?
C13' C15' H15B 109.5 . . ?
H15A C15' H15B 109.5 . . ?
C13' C15' H15C 109.5 . . ?
H15A C15' H15C 109.5 . . ?
H15B C15' H15C 109.5 . . ?
C13' C16' H16A 109.5 . . ?
C13' C16' H16B 109.5 . . ?
H16A C16' H16B 109.5 . . ?
C13' C16' H16C 109.5 . . ?
H16A C16' H16C 109.5 . . ?
H16B C16' H16C 109.5 . . ?
C2' C17' H17A 109.5 . . ?
C2' C17' H17B 109.5 . . ?
H17A C17' H17B 109.5 . . ?
C2' C17' H17C 109.5 . . ?
H17A C17' H17C 109.5 . . ?
H17B C17' H17C 109.5 . . ?
C2' C18' H18A 109.5 . . ?
C2' C18' H18B 109.5 . . ?
H18A C18' H18B 109.5 . . ?
C2' C18' H18C 109.5 . . ?
H18A C18' H18C 109.5 . . ?
H18B C18' H18C 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
O5 S N3 C10 42.42(16) . . . . ?
O4 S N3 C10 171.01(14) . . . . ?
C9 S N3 C10 -72.61(16) . . . . ?
C13 O1 C1 O2 0.5(3) . . . . ?
C13 O1 C1 N1 -179.25(15) . . . . ?
C2 N1 C1 O2 -23.7(3) . . . . ?
C2 N1 C1 O1 156.08(16) . . . . ?
C1 N1 C2 C17 -54.7(2) . . . . ?
C1 N1 C2 C18 -174.41(16) . . . . ?
C1 N1 C2 C3 68.7(2) . . . . ?
C4 N2 C3 O3 -1.1(3) . . . . ?
C4 N2 C3 C2 174.35(16) . . . . ?
N1 C2 C3 O3 -153.28(17) . . . . ?
C17 C2 C3 O3 -29.0(2) . . . . ?
C18 C2 C3 O3 90.2(2) . . . . ?
N1 C2 C3 N2 31.1(2) . . . . ?
C17 C2 C3 N2 155.38(16) . . . . ?
C18 C2 C3 N2 -85.40(18) . . . . ?
C3 N2 C4 C5 -34.3(3) . . . . ?
C3 N2 C4 C9 148.14(18) . . . . ?
C9 C4 C5 C6 0.3(3) . . . . ?
N2 C4 C5 C6 -177.27(17) . . . . ?
C4 C5 C6 C7 0.5(3) . . . . ?
C5 C6 C7 C8 -0.5(3) . . . . ?
C6 C7 C8 C9 -0.3(3) . . . . ?
C7 C8 C9 C4 1.0(3) . . . . ?
C7 C8 C9 S -176.10(15) . . . . ?
C5 C4 C9 C8 -1.0(3) . . . . ?
N2 C4 C9 C8 176.57(17) . . . . ?
C5 C4 C9 S 176.00(14) . . . . ?
N2 C4 C9 S -6.4(2) . . . . ?
O5 S C9 C8 -8.66(17) . . . . ?
O4 S C9 C8 -139.46(15) . . . . ?
N3 S C9 C8 106.51(16) . . . . ?
O5 S C9 C4 174.22(15) . . . . ?
O4 S C9 C4 43.42(18) . . . . ?
N3 S C9 C4 -70.61(17) . . . . ?
S N3 C10 C11 108.33(18) . . . . ?
C12 O7 C11 O6 1.4(3) . . . . ?
C12 O7 C11 C10 -178.38(16) . . . . ?
N3 C10 C11 O6 -10.0(3) . . . . ?
N3 C10 C11 O7 169.74(16) . . . . ?
C1 O1 C13 C16 -68.0(2) . . . . ?
C1 O1 C13 C15 56.5(2) . . . . ?
C1 O1 C13 C14 174.21(16) . . . . ?
O5' S' N3' C10' -175.10(14) . . . . ?
O4' S' N3' C10' -47.03(16) . . . . ?
C9' S' N3' C10' 68.75(16) . . . . ?
C13' O1' C1' O2' 3.5(3) . . . . ?
C13' O1' C1' N1' -175.18(15) . . . . ?
C2' N1' C1' O2' 1.3(3) . . . . ?
C2' N1' C1' O1' -179.96(15) . . . . ?
C1' N1' C2' C17' 63.1(2) . . . . ?
C1' N1' C2' C18' -175.77(16) . . . . ?
C1' N1' C2' C3' -59.5(2) . . . . ?
C4' N2' C3' O3' 1.9(3) . . . . ?
C4' N2' C3' C2' -172.76(16) . . . . ?
N1' C2' C3' O3' 155.25(17) . . . . ?
C17' C2' C3' O3' 31.5(2) . . . . ?
C18' C2' C3' O3' -87.8(2) . . . . ?
N1' C2' C3' N2' -29.8(2) . . . . ?
C17' C2' C3' N2' -153.58(16) . . . . ?
C18' C2' C3' N2' 87.08(19) . . . . ?
C3' N2' C4' C5' -16.2(3) . . . . ?
C3' N2' C4' C9' 164.08(18) . . . . ?
N2' C4' C5' C6' 177.95(17) . . . . ?
C9' C4' C5' C6' -2.4(3) . . . . ?
C4' C5' C6' C7' 0.9(3) . . . . ?
C5' C6' C7' C8' 1.2(3) . . . . ?
C6' C7' C8' C9' -1.8(3) . . . . ?
C7' C8' C9' C4' 0.3(3) . . . . ?
C7' C8' C9' S' -179.38(15) . . . . ?
C5' C4' C9' C8' 1.8(3) . . . . ?
N2' C4' C9' C8' -178.55(17) . . . . ?
C5' C4' C9' S' -178.58(14) . . . . ?
N2' C4' C9' S' 1.1(3) . . . . ?
O5' S' C9' C8' -25.36(17) . . . . ?
O4' S' C9' C8' -155.14(14) . . . . ?
N3' S' C9' C8' 89.62(16) . . . . ?
O5' S' C9' C4' 154.95(15) . . . . ?
O4' S' C9' C4' 25.18(18) . . . . ?
N3' S' C9' C4' -90.06(17) . . . . ?
S' N3' C10' C11' -167.08(13) . . . . ?
C12' O7' C11' O6' 6.3(3) . . . . ?
C12' O7' C11' C10' -173.02(16) . . . . ?
N3' C10' C11' O6' -6.9(3) . . . . ?
N3' C10' C11' O7' 172.34(15) . . . . ?
C1' O1' C13' C14' -71.3(2) . . . . ?
C1' O1' C13' C15' 171.01(16) . . . . ?
C1' O1' C13' C16' 54.0(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.576
_refine_diff_density_min         -0.519
_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/. 
# 
# Audit and citation data items have may 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_C18H28N4O6SCompound2
_database_code_depnum_ccdc_archive 'CCDC 978807'
_audit_update_record             
;
2013-12-26 deposited with the CCDC.
2014-12-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            foldamers
_chemical_melting_point          '143-146 degree centigrade'
_chemical_formula_moiety         'C18 H28 N4 O6 S'
_chemical_formula_sum            'C18 H28 N4 O6 S'
_chemical_formula_weight         428.50

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   P21/c

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

_cell_length_a                   15.5747(6)
_cell_length_b                   9.4947(3)
_cell_length_c                   15.4473(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 110.379(2)
_cell_angle_gamma                90.00
_cell_volume                     2141.33(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    1692
_cell_measurement_theta_min      2.56
_cell_measurement_theta_max      20.31

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.329
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             912
_exptl_absorpt_coefficient_mu    0.192
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9236
_exptl_absorpt_correction_T_max  0.9773
_exptl_absorpt_process_details   'Bruker SADABS'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            16008
_diffrn_reflns_av_R_equivalents  0.0876
_diffrn_reflns_av_sigmaI/netI    0.0786
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.56
_diffrn_reflns_theta_max         24.99
_reflns_number_total             3775
_reflns_number_gt                2250
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL PyMOL and PLATON'
_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)+(0.0513P)²+0.6528P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    riding
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3775
_refine_ls_number_parameters     268
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1031
_refine_ls_R_factor_gt           0.0532
_refine_ls_wR_factor_ref         0.1378
_refine_ls_wR_factor_gt          0.1145
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_restrained_S_all      1.006
_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
O6 O 0.76533(17) 0.0809(2) 1.00574(15) 0.0564(7) Uani 1 1 d . . .
N4 N 0.72374(19) 0.1633(3) 0.86116(17) 0.0456(7) Uani 1 1 d . . .
H4 H 0.6982 0.2313 0.8244 0.055 Uiso 1 1 calc R . .
S1 S 0.83167(7) 0.46464(9) 1.07261(6) 0.0490(3) Uani 1 1 d . . .
N2 N 0.86405(18) 0.4564(2) 0.88131(16) 0.0412(7) Uani 1 1 d . . .
H2 H 0.8526 0.5381 0.8988 0.049 Uiso 1 1 calc R . .
O1 O 0.57658(15) 0.3500(2) 0.59275(15) 0.0509(6) Uani 1 1 d . . .
O3 O 0.84090(17) 0.3166(2) 0.75571(14) 0.0510(6) Uani 1 1 d . . .
O2 O 0.62879(16) 0.3977(2) 0.74696(15) 0.0536(6) Uani 1 1 d . . .
C9 C 0.9096(2) 0.3623(3) 1.0387(2) 0.0411(8) Uani 1 1 d . . .
N1 N 0.69919(19) 0.4838(3) 0.65229(16) 0.0450(7) Uani 1 1 d . . .
H1 H 0.6957 0.4943 0.5959 0.054 Uiso 1 1 calc R . .
O4 O 0.79560(17) 0.5747(2) 1.00601(15) 0.0563(7) Uani 1 1 d . . .
N3 N 0.74759(19) 0.3597(3) 1.06666(18) 0.0516(8) Uani 1 1 d . . .
H3 H 0.7362 0.3368 1.1154 0.062 Uiso 1 1 calc R . .
O5 O 0.87459(19) 0.5003(2) 1.16760(15) 0.0668(8) Uani 1 1 d . . .
C11 C 0.7310(2) 0.1733(3) 0.9485(2) 0.0400(8) Uani 1 1 d . . .
C1 C 0.6346(2) 0.4094(3) 0.6704(2) 0.0423(8) Uani 1 1 d . . .
C3 C 0.8290(2) 0.4282(3) 0.7890(2) 0.0397(8) Uani 1 1 d . . .
C4 C 0.9174(2) 0.3640(3) 0.9507(2) 0.0390(8) Uani 1 1 d . . .
C2 C 0.7761(2) 0.5481(3) 0.7263(2) 0.0438(8) Uani 1 1 d . . .
C6 C 1.0319(2) 0.1825(4) 1.0021(2) 0.0547(9) Uani 1 1 d . . .
H6 H 1.0742 0.1237 0.9902 0.066 Uiso 1 1 calc R . .
C10 C 0.6916(2) 0.3050(3) 0.9757(2) 0.0505(9) Uani 1 1 d . . .
H10A H 0.6858 0.3773 0.9297 0.061 Uiso 1 1 calc R . .
H10B H 0.6307 0.2843 0.9760 0.061 Uiso 1 1 calc R . .
C7 C 1.0211(3) 0.1772(4) 1.0869(2) 0.0567(10) Uani 1 1 d . . .
H7 H 1.0541 0.1125 1.1312 0.068 Uiso 1 1 calc R . .
C12 C 0.7568(3) 0.0428(3) 0.8242(2) 0.0606(10) Uani 1 1 d . . .
H12A H 0.7711 -0.0325 0.8684 0.091 Uiso 1 1 calc R . .
H12B H 0.8108 0.0688 0.8115 0.091 Uiso 1 1 calc R . .
H12C H 0.7103 0.0123 0.7681 0.091 Uiso 1 1 calc R . .
C5 C 0.9804(2) 0.2744(3) 0.9347(2) 0.0479(9) Uani 1 1 d . . .
H5 H 0.9882 0.2762 0.8776 0.058 Uiso 1 1 calc R . .
C14 C 0.8409(3) 0.6113(4) 0.6814(2) 0.0645(11) Uani 1 1 d . . .
H14A H 0.8625 0.5382 0.6513 0.097 Uiso 1 1 calc R . .
H14B H 0.8920 0.6546 0.7280 0.097 Uiso 1 1 calc R . .
H14C H 0.8087 0.6809 0.6368 0.097 Uiso 1 1 calc R . .
C8 C 0.9616(2) 0.2673(3) 1.1053(2) 0.0510(9) Uani 1 1 d . . .
H8 H 0.9556 0.2655 1.1631 0.061 Uiso 1 1 calc R . .
C15 C 0.4926(2) 0.2767(4) 0.5918(3) 0.0559(10) Uani 1 1 d . . .
C13 C 0.7414(3) 0.6639(3) 0.7738(2) 0.0650(11) Uani 1 1 d . . .
H13A H 0.7071 0.7314 0.7287 0.097 Uiso 1 1 calc R . .
H13B H 0.7925 0.7100 0.8188 0.097 Uiso 1 1 calc R . .
H13C H 0.7028 0.6236 0.8040 0.097 Uiso 1 1 calc R . .
C16 C 0.4481(3) 0.2348(4) 0.4915(3) 0.0782(13) Uani 1 1 d . . .
H16A H 0.4420 0.3162 0.4530 0.117 Uiso 1 1 calc R . .
H16B H 0.3887 0.1955 0.4819 0.117 Uiso 1 1 calc R . .
H16C H 0.4855 0.1659 0.4760 0.117 Uiso 1 1 calc R . .
C17 C 0.4320(3) 0.3796(5) 0.6186(3) 0.0975(16) Uani 1 1 d . . .
H17A H 0.4584 0.3999 0.6834 0.146 Uiso 1 1 calc R . .
H17B H 0.3723 0.3391 0.6054 0.146 Uiso 1 1 calc R . .
H17C H 0.4268 0.4651 0.5840 0.146 Uiso 1 1 calc R . .
C18 C 0.5163(3) 0.1485(4) 0.6529(3) 0.0909(15) Uani 1 1 d . . .
H18A H 0.5602 0.0924 0.6374 0.136 Uiso 1 1 calc R . .
H18B H 0.4619 0.0941 0.6439 0.136 Uiso 1 1 calc R . .
H18C H 0.5419 0.1773 0.7163 0.136 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
O6 C11 1.227(4) . ?
N4 C11 1.318(4) . ?
N4 C12 1.451(4) . ?
N4 H4 0.8600 . ?
S1 O5 1.425(2) . ?
S1 O4 1.437(2) . ?
S1 N3 1.622(3) . ?
S1 C9 1.771(3) . ?
N2 C3 1.364(4) . ?
N2 C4 1.410(4) . ?
N2 H2 0.8600 . ?
O1 C1 1.349(4) . ?
O1 C15 1.477(4) . ?
O3 C3 1.219(3) . ?
O2 C1 1.222(4) . ?
C9 C8 1.395(4) . ?
C9 C4 1.406(4) . ?
N1 C1 1.337(4) . ?
N1 C2 1.470(4) . ?
N1 H1 0.8600 . ?
N3 C10 1.467(4) . ?
N3 H3 0.8600 . ?
C11 C10 1.516(4) . ?
C3 C2 1.536(4) . ?
C4 C5 1.385(4) . ?
C2 C13 1.522(4) . ?
C2 C14 1.532(5) . ?
C6 C7 1.378(5) . ?
C6 C5 1.381(4) . ?
C6 H6 0.9300 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C7 C8 1.361(5) . ?
C7 H7 0.9300 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C5 H5 0.9300 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C8 H8 0.9300 . ?
C15 C18 1.505(5) . ?
C15 C17 1.513(5) . ?
C15 C16 1.514(5) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 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
C11 N4 C12 122.9(3) . . ?
C11 N4 H4 118.5 . . ?
C12 N4 H4 118.5 . . ?
O5 S1 O4 119.38(14) . . ?
O5 S1 N3 106.51(14) . . ?
O4 S1 N3 107.42(16) . . ?
O5 S1 C9 108.10(16) . . ?
O4 S1 C9 108.97(14) . . ?
N3 S1 C9 105.63(14) . . ?
C3 N2 C4 126.0(3) . . ?
C3 N2 H2 117.0 . . ?
C4 N2 H2 117.0 . . ?
C1 O1 C15 121.5(3) . . ?
C8 C9 C4 119.8(3) . . ?
C8 C9 S1 114.8(2) . . ?
C4 C9 S1 125.3(2) . . ?
C1 N1 C2 121.7(3) . . ?
C1 N1 H1 119.1 . . ?
C2 N1 H1 119.1 . . ?
C10 N3 S1 118.1(2) . . ?
C10 N3 H3 121.0 . . ?
S1 N3 H3 121.0 . . ?
O6 C11 N4 123.2(3) . . ?
O6 C11 C10 120.5(3) . . ?
N4 C11 C10 116.4(3) . . ?
O2 C1 N1 124.4(3) . . ?
O2 C1 O1 124.8(3) . . ?
N1 C1 O1 110.8(3) . . ?
O3 C3 N2 123.2(3) . . ?
O3 C3 C2 120.3(3) . . ?
N2 C3 C2 116.5(3) . . ?
C5 C4 C9 118.1(3) . . ?
C5 C4 N2 120.8(3) . . ?
C9 C4 N2 121.1(3) . . ?
N1 C2 C13 110.2(3) . . ?
N1 C2 C14 107.3(2) . . ?
C13 C2 C14 109.6(3) . . ?
N1 C2 C3 107.2(2) . . ?
C13 C2 C3 115.7(3) . . ?
C14 C2 C3 106.4(3) . . ?
C7 C6 C5 120.6(3) . . ?
C7 C6 H6 119.7 . . ?
C5 C6 H6 119.7 . . ?
N3 C10 C11 113.2(3) . . ?
N3 C10 H10A 108.9 . . ?
C11 C10 H10A 108.9 . . ?
N3 C10 H10B 108.9 . . ?
C11 C10 H10B 108.9 . . ?
H10A C10 H10B 107.7 . . ?
C8 C7 C6 119.5(3) . . ?
C8 C7 H7 120.2 . . ?
C6 C7 H7 120.2 . . ?
N4 C12 H12A 109.5 . . ?
N4 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
N4 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C6 C5 C4 120.9(3) . . ?
C6 C5 H5 119.5 . . ?
C4 C5 H5 119.5 . . ?
C2 C14 H14A 109.5 . . ?
C2 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C2 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C7 C8 C9 121.0(3) . . ?
C7 C8 H8 119.5 . . ?
C9 C8 H8 119.5 . . ?
O1 C15 C18 110.6(3) . . ?
O1 C15 C17 109.1(3) . . ?
C18 C15 C17 113.0(4) . . ?
O1 C15 C16 102.8(3) . . ?
C18 C15 C16 110.7(3) . . ?
C17 C15 C16 110.1(3) . . ?
C2 C13 H13A 109.5 . . ?
C2 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C2 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 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
O5 S1 C9 C8 38.1(3) . . . . ?
O4 S1 C9 C8 169.3(2) . . . . ?
N3 S1 C9 C8 -75.6(3) . . . . ?
O5 S1 C9 C4 -146.4(3) . . . . ?
O4 S1 C9 C4 -15.2(3) . . . . ?
N3 S1 C9 C4 99.9(3) . . . . ?
O5 S1 N3 C10 -179.4(2) . . . . ?
O4 S1 N3 C10 51.6(3) . . . . ?
C9 S1 N3 C10 -64.6(3) . . . . ?
C12 N4 C11 O6 -0.9(5) . . . . ?
C12 N4 C11 C10 -179.0(3) . . . . ?
C2 N1 C1 O2 6.3(5) . . . . ?
C2 N1 C1 O1 -174.1(2) . . . . ?
C15 O1 C1 O2 7.2(4) . . . . ?
C15 O1 C1 N1 -172.4(3) . . . . ?
C4 N2 C3 O3 -0.5(5) . . . . ?
C4 N2 C3 C2 -177.7(3) . . . . ?
C8 C9 C4 C5 -3.0(4) . . . . ?
S1 C9 C4 C5 -178.3(2) . . . . ?
C8 C9 C4 N2 178.4(3) . . . . ?
S1 C9 C4 N2 3.1(4) . . . . ?
C3 N2 C4 C5 36.6(4) . . . . ?
C3 N2 C4 C9 -144.9(3) . . . . ?
C1 N1 C2 C13 -66.4(4) . . . . ?
C1 N1 C2 C14 174.4(3) . . . . ?
C1 N1 C2 C3 60.4(4) . . . . ?
O3 C3 C2 N1 39.6(4) . . . . ?
N2 C3 C2 N1 -143.1(3) . . . . ?
O3 C3 C2 C13 163.0(3) . . . . ?
N2 C3 C2 C13 -19.7(4) . . . . ?
O3 C3 C2 C14 -75.0(4) . . . . ?
N2 C3 C2 C14 102.3(3) . . . . ?
S1 N3 C10 C11 85.7(3) . . . . ?
O6 C11 C10 N3 40.6(4) . . . . ?
N4 C11 C10 N3 -141.2(3) . . . . ?
C5 C6 C7 C8 -2.6(5) . . . . ?
C7 C6 C5 C4 0.5(5) . . . . ?
C9 C4 C5 C6 2.3(5) . . . . ?
N2 C4 C5 C6 -179.2(3) . . . . ?
C6 C7 C8 C9 1.8(5) . . . . ?
C4 C9 C8 C7 1.0(5) . . . . ?
S1 C9 C8 C7 176.8(3) . . . . ?
C1 O1 C15 C18 -64.4(4) . . . . ?
C1 O1 C15 C17 60.6(4) . . . . ?
C1 O1 C15 C16 177.4(3) . . . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        24.99
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.286
_refine_diff_density_min         -0.347
_refine_diff_density_rms         0.050
####################################################################### 
# 
# 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/. 
# 
# Audit and citation data items have may 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_C19H28N4O6SCompound3
_database_code_depnum_ccdc_archive 'CCDC 978808'
_audit_update_record             
;
2013-12-26 deposited with the CCDC.
2014-12-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            foldamers
_chemical_melting_point          '130-132 degree centigrade'
_chemical_formula_moiety         'C19 H28 N4 O6 S'
_chemical_formula_sum            'C19 H28 N4 O6 S'
_chemical_formula_weight         440.51

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   P212121

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

_cell_length_a                   9.2146(8)
_cell_length_b                   14.611(1)
_cell_length_c                   16.096(1)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     2166.9(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    2783
_cell_measurement_theta_min      2.55
_cell_measurement_theta_max      25.60

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.07
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.350
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             936
_exptl_absorpt_coefficient_mu    0.192
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9410
_exptl_absorpt_correction_T_max  0.9876
_exptl_absorpt_process_details   'Bruker SADABS'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            9609
_diffrn_reflns_av_R_equivalents  0.0472
_diffrn_reflns_av_sigmaI/netI    0.0577
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.53
_diffrn_reflns_theta_max         25.00
_reflns_number_total             3803
_reflns_number_gt                3335
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL PyMOL and PLATON'
_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)+(0.0321P)²+0.5095P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    riding
_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   -0.09(8)
_refine_ls_number_reflns         3803
_refine_ls_number_parameters     275
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0473
_refine_ls_R_factor_gt           0.0376
_refine_ls_wR_factor_ref         0.0857
_refine_ls_wR_factor_gt          0.0809
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.040
_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 0.71509(7) 0.11825(5) 0.82426(4) 0.01729(16) Uani 1 1 d . . .
O1 O 0.3172(2) 0.14275(12) 0.65321(9) 0.0191(4) Uani 1 1 d . . .
O2 O 0.32578(18) 0.20501(12) 0.78317(10) 0.0152(4) Uani 1 1 d . . .
O3 O 0.26301(19) 0.03165(13) 0.98774(10) 0.0220(5) Uani 1 1 d . . .
O4 O 0.6347(2) 0.07178(13) 0.75966(10) 0.0206(4) Uani 1 1 d . . .
O5 O 0.8652(2) 0.13693(13) 0.81137(11) 0.0248(5) Uani 1 1 d . . .
O6 O 0.45456(18) 0.22697(14) 0.98109(11) 0.0204(4) Uani 1 1 d . . .
N1 N 0.2629(2) 0.05674(14) 0.76254(12) 0.0141(5) Uani 1 1 d . . .
N2 N 0.4464(2) 0.02360(15) 0.89201(12) 0.0140(5) Uani 1 1 d . . .
H2 H 0.4617 0.0215 0.8393 0.017 Uiso 1 1 calc R . .
N3 N 0.6312(2) 0.21375(14) 0.83958(12) 0.0151(5) Uani 1 1 d . . .
H3 H 0.5639 0.2313 0.8062 0.018 Uiso 1 1 calc R . .
N4 N 0.6594(2) 0.22715(15) 1.05742(11) 0.0149(5) Uani 1 1 d . . .
H4 H 0.7500 0.2412 1.0595 0.018 Uiso 1 1 calc R . .
C1 C 0.3035(3) 0.14081(17) 0.73617(14) 0.0138(5) Uani 1 1 d . . .
C2 C 0.2335(3) -0.02096(18) 0.70711(15) 0.0226(6) Uani 1 1 d . . .
H2A H 0.3194 -0.0382 0.6761 0.027 Uiso 1 1 calc R . .
H2B H 0.1557 -0.0070 0.6685 0.027 Uiso 1 1 calc R . .
C3 C 0.1888(3) -0.09613(18) 0.76772(15) 0.0201(6) Uani 1 1 d . . .
H3A H 0.1275 -0.1414 0.7410 0.024 Uiso 1 1 calc R . .
H3B H 0.2729 -0.1263 0.7915 0.024 Uiso 1 1 calc R . .
C4 C 0.1053(3) -0.04238(18) 0.83337(16) 0.0189(6) Uani 1 1 d . . .
H4A H 0.0983 -0.0767 0.8848 0.023 Uiso 1 1 calc R . .
H4B H 0.0084 -0.0275 0.8142 0.023 Uiso 1 1 calc R . .
C5 C 0.1971(3) 0.04475(17) 0.84509(14) 0.0150(5) Uani 1 1 d . . .
H5 H 0.1330 0.0967 0.8570 0.018 Uiso 1 1 calc R . .
C6 C 0.3060(3) 0.03315(17) 0.91621(14) 0.0151(6) Uani 1 1 d . . .
C7 C 0.5700(3) 0.01671(18) 0.94338(15) 0.0155(6) Uani 1 1 d . . .
C8 C 0.5635(3) -0.02894(18) 1.01991(16) 0.0195(6) Uani 1 1 d . . .
H8 H 0.4763 -0.0540 1.0382 0.023 Uiso 1 1 calc R . .
C9 C 0.6870(3) -0.03663(19) 1.06811(15) 0.0236(7) Uani 1 1 d . . .
H9 H 0.6819 -0.0663 1.1191 0.028 Uiso 1 1 calc R . .
C10 C 0.8179(3) -0.0010(2) 1.04176(16) 0.0246(7) Uani 1 1 d . . .
H10 H 0.9005 -0.0077 1.0744 0.030 Uiso 1 1 calc R . .
C11 C 0.8260(3) 0.04467(19) 0.96695(16) 0.0221(6) Uani 1 1 d . . .
H11 H 0.9136 0.0698 0.9495 0.027 Uiso 1 1 calc R . .
C12 C 0.7020(3) 0.05310(17) 0.91742(14) 0.0166(6) Uani 1 1 d . . .
C13 C 0.6718(3) 0.27039(18) 0.91176(13) 0.0155(6) Uani 1 1 d . . .
H13A H 0.6515 0.3342 0.9000 0.019 Uiso 1 1 calc R . .
H13B H 0.7749 0.2643 0.9225 0.019 Uiso 1 1 calc R . .
C14 C 0.5866(3) 0.24018(19) 0.98745(15) 0.0156(6) Uani 1 1 d . . .
C15 C 0.5890(3) 0.18942(19) 1.13093(16) 0.0185(6) Uani 1 1 d . . .
H15A H 0.5485 0.2383 1.1634 0.028 Uiso 1 1 calc R . .
H15B H 0.6590 0.1567 1.1636 0.028 Uiso 1 1 calc R . .
H15C H 0.5130 0.1484 1.1142 0.028 Uiso 1 1 calc R . .
C16 C 0.3464(3) 0.23040(18) 0.60933(15) 0.0183(6) Uani 1 1 d . . .
C17 C 0.4911(3) 0.2691(2) 0.63553(17) 0.0264(7) Uani 1 1 d . . .
H17A H 0.4840 0.2924 0.6912 0.040 Uiso 1 1 calc R . .
H17B H 0.5181 0.3178 0.5986 0.040 Uiso 1 1 calc R . .
H17C H 0.5633 0.2218 0.6335 0.040 Uiso 1 1 calc R . .
C18 C 0.2214(3) 0.2951(2) 0.62433(17) 0.0287(7) Uani 1 1 d . . .
H18A H 0.1315 0.2640 0.6139 0.043 Uiso 1 1 calc R . .
H18B H 0.2297 0.3467 0.5877 0.043 Uiso 1 1 calc R . .
H18C H 0.2236 0.3158 0.6809 0.043 Uiso 1 1 calc R . .
C19 C 0.3508(4) 0.1993(2) 0.51962(16) 0.0306(8) Uani 1 1 d . . .
H19A H 0.4287 0.1564 0.5123 0.046 Uiso 1 1 calc R . .
H19B H 0.3662 0.2513 0.4842 0.046 Uiso 1 1 calc R . .
H19C H 0.2605 0.1706 0.5055 0.046 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 O5 1.4249(19) . ?
S1 O4 1.4462(18) . ?
S1 N3 1.614(2) . ?
S1 C12 1.780(2) . ?
O1 C1 1.342(3) . ?
O1 C16 1.487(3) . ?
O2 C1 1.222(3) . ?
O3 C6 1.218(3) . ?
O6 C14 1.236(3) . ?
N1 C1 1.352(3) . ?
N1 C2 1.469(3) . ?
N1 C5 1.471(3) . ?
N2 C6 1.358(3) . ?
N2 C7 1.411(3) . ?
N2 H2 0.8600 . ?
N3 C13 1.475(3) . ?
N3 H3 0.8600 . ?
N4 C14 1.325(3) . ?
N4 C15 1.458(3) . ?
N4 H4 0.8600 . ?
C2 C3 1.525(4) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.525(4) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 C5 1.540(3) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 C6 1.532(3) . ?
C5 H5 0.9800 . ?
C7 C12 1.392(4) . ?
C7 C8 1.402(4) . ?
C8 C9 1.382(4) . ?
C8 H8 0.9300 . ?
C9 C10 1.380(4) . ?
C9 H9 0.9300 . ?
C10 C11 1.379(4) . ?
C10 H10 0.9300 . ?
C11 C12 1.398(4) . ?
C11 H11 0.9300 . ?
C13 C14 1.515(3) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 C17 1.509(4) . ?
C16 C18 1.509(4) . ?
C16 C19 1.514(4) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 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
O5 S1 O4 118.85(12) . . ?
O5 S1 N3 108.75(12) . . ?
O4 S1 N3 105.68(11) . . ?
O5 S1 C12 106.90(12) . . ?
O4 S1 C12 108.66(12) . . ?
N3 S1 C12 107.53(11) . . ?
C1 O1 C16 120.52(19) . . ?
C1 N1 C2 124.2(2) . . ?
C1 N1 C5 120.4(2) . . ?
C2 N1 C5 112.3(2) . . ?
C6 N2 C7 127.4(2) . . ?
C6 N2 H2 116.3 . . ?
C7 N2 H2 116.3 . . ?
C13 N3 S1 118.95(16) . . ?
C13 N3 H3 120.5 . . ?
S1 N3 H3 120.5 . . ?
C14 N4 C15 121.3(2) . . ?
C14 N4 H4 119.4 . . ?
C15 N4 H4 119.4 . . ?
O2 C1 O1 125.7(2) . . ?
O2 C1 N1 123.3(2) . . ?
O1 C1 N1 110.9(2) . . ?
N1 C2 C3 102.58(19) . . ?
N1 C2 H2A 111.3 . . ?
C3 C2 H2A 111.3 . . ?
N1 C2 H2B 111.3 . . ?
C3 C2 H2B 111.3 . . ?
H2A C2 H2B 109.2 . . ?
C4 C3 C2 102.0(2) . . ?
C4 C3 H3A 111.4 . . ?
C2 C3 H3A 111.4 . . ?
C4 C3 H3B 111.4 . . ?
C2 C3 H3B 111.4 . . ?
H3A C3 H3B 109.2 . . ?
C3 C4 C5 103.5(2) . . ?
C3 C4 H4A 111.1 . . ?
C5 C4 H4A 111.1 . . ?
C3 C4 H4B 111.1 . . ?
C5 C4 H4B 111.1 . . ?
H4A C4 H4B 109.0 . . ?
N1 C5 C6 114.7(2) . . ?
N1 C5 C4 102.37(19) . . ?
C6 C5 C4 111.1(2) . . ?
N1 C5 H5 109.5 . . ?
C6 C5 H5 109.5 . . ?
C4 C5 H5 109.5 . . ?
O3 C6 N2 125.4(2) . . ?
O3 C6 C5 119.7(2) . . ?
N2 C6 C5 114.9(2) . . ?
C12 C7 C8 118.9(2) . . ?
C12 C7 N2 120.2(2) . . ?
C8 C7 N2 121.0(2) . . ?
C9 C8 C7 119.8(3) . . ?
C9 C8 H8 120.1 . . ?
C7 C8 H8 120.1 . . ?
C10 C9 C8 121.1(2) . . ?
C10 C9 H9 119.4 . . ?
C8 C9 H9 119.4 . . ?
C11 C10 C9 119.9(3) . . ?
C11 C10 H10 120.1 . . ?
C9 C10 H10 120.1 . . ?
C10 C11 C12 119.8(3) . . ?
C10 C11 H11 120.1 . . ?
C12 C11 H11 120.1 . . ?
C7 C12 C11 120.6(2) . . ?
C7 C12 S1 121.07(19) . . ?
C11 C12 S1 118.2(2) . . ?
N3 C13 C14 109.8(2) . . ?
N3 C13 H13A 109.7 . . ?
C14 C13 H13A 109.7 . . ?
N3 C13 H13B 109.7 . . ?
C14 C13 H13B 109.7 . . ?
H13A C13 H13B 108.2 . . ?
O6 C14 N4 123.1(2) . . ?
O6 C14 C13 119.3(2) . . ?
N4 C14 C13 117.6(2) . . ?
N4 C15 H15A 109.5 . . ?
N4 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
N4 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O1 C16 C17 110.5(2) . . ?
O1 C16 C18 109.0(2) . . ?
C17 C16 C18 113.2(2) . . ?
O1 C16 C19 101.5(2) . . ?
C17 C16 C19 110.8(2) . . ?
C18 C16 C19 111.2(2) . . ?
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 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 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
O5 S1 N3 C13 -61.6(2) . . . . ?
O4 S1 N3 C13 169.77(17) . . . . ?
C12 S1 N3 C13 53.8(2) . . . . ?
C16 O1 C1 O2 -7.0(4) . . . . ?
C16 O1 C1 N1 173.8(2) . . . . ?
C2 N1 C1 O2 179.0(2) . . . . ?
C5 N1 C1 O2 20.3(4) . . . . ?
C2 N1 C1 O1 -1.8(3) . . . . ?
C5 N1 C1 O1 -160.5(2) . . . . ?
C1 N1 C2 C3 -178.4(2) . . . . ?
C5 N1 C2 C3 -18.2(3) . . . . ?
N1 C2 C3 C4 36.1(3) . . . . ?
C2 C3 C4 C5 -41.4(2) . . . . ?
C1 N1 C5 C6 -85.8(3) . . . . ?
C2 N1 C5 C6 113.2(2) . . . . ?
C1 N1 C5 C4 153.8(2) . . . . ?
C2 N1 C5 C4 -7.3(3) . . . . ?
C3 C4 C5 N1 30.0(2) . . . . ?
C3 C4 C5 C6 -92.9(2) . . . . ?
C7 N2 C6 O3 -4.8(4) . . . . ?
C7 N2 C6 C5 176.4(2) . . . . ?
N1 C5 C6 O3 172.9(2) . . . . ?
C4 C5 C6 O3 -71.6(3) . . . . ?
N1 C5 C6 N2 -8.2(3) . . . . ?
C4 C5 C6 N2 107.3(2) . . . . ?
C6 N2 C7 C12 -146.7(3) . . . . ?
C6 N2 C7 C8 35.2(4) . . . . ?
C12 C7 C8 C9 0.3(4) . . . . ?
N2 C7 C8 C9 178.4(2) . . . . ?
C7 C8 C9 C10 -0.8(4) . . . . ?
C8 C9 C10 C11 1.2(4) . . . . ?
C9 C10 C11 C12 -1.2(4) . . . . ?
C8 C7 C12 C11 -0.3(4) . . . . ?
N2 C7 C12 C11 -178.4(2) . . . . ?
C8 C7 C12 S1 -175.85(19) . . . . ?
N2 C7 C12 S1 6.0(3) . . . . ?
C10 C11 C12 C7 0.7(4) . . . . ?
C10 C11 C12 S1 176.4(2) . . . . ?
O5 S1 C12 C7 -174.1(2) . . . . ?
O4 S1 C12 C7 -44.7(2) . . . . ?
N3 S1 C12 C7 69.2(2) . . . . ?
O5 S1 C12 C11 10.2(2) . . . . ?
O4 S1 C12 C11 139.6(2) . . . . ?
N3 S1 C12 C11 -106.4(2) . . . . ?
S1 N3 C13 C14 -86.9(2) . . . . ?
C15 N4 C14 O6 4.6(4) . . . . ?
C15 N4 C14 C13 -173.8(2) . . . . ?
N3 C13 C14 O6 -46.2(3) . . . . ?
N3 C13 C14 N4 132.3(2) . . . . ?
C1 O1 C16 C17 63.1(3) . . . . ?
C1 O1 C16 C18 -62.0(3) . . . . ?
C1 O1 C16 C19 -179.4(2) . . . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.389
_refine_diff_density_min         -0.425
_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/. 
# 
# Audit and citation data items have may 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_C19H19N3O7SCompound4
_database_code_depnum_ccdc_archive 'CCDC 978809'
_audit_update_record             
;
2013-12-26 deposited with the CCDC.
2014-12-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            foldamers
_chemical_melting_point          '143-146 degree centigrade'
_chemical_formula_moiety         ?
_chemical_formula_sum            'C19 H19 N3 O7 S'
_chemical_formula_weight         433.43

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   P21

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

_cell_length_a                   7.5913(1)
_cell_length_b                   12.3192(2)
_cell_length_c                   11.3409(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 108.7430(8)
_cell_angle_gamma                90.00
_cell_volume                     1004.34(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    6931
_cell_measurement_theta_min      2.52
_cell_measurement_theta_max      24.49

_exptl_crystal_description       Plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.433
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             452
_exptl_absorpt_coefficient_mu    0.209
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9182
_exptl_absorpt_correction_T_max  0.9829
_exptl_absorpt_process_details   'Bruker SADABS'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            14526
_diffrn_reflns_av_R_equivalents  0.0542
_diffrn_reflns_av_sigmaI/netI    0.0412
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         1.90
_diffrn_reflns_theta_max         25.00
_reflns_number_total             3527
_reflns_number_gt                3222
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL PyMOL and PLATON'
_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)+(0.0426P)²+0.1020P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    riding
_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   0.01(7)
_refine_ls_number_reflns         3527
_refine_ls_number_parameters     304
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.0390
_refine_ls_R_factor_gt           0.0344
_refine_ls_wR_factor_ref         0.0897
_refine_ls_wR_factor_gt          0.0857
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_restrained_S_all      1.073
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.32063(8) 0.40902(4) 0.44318(5) 0.05018(16) Uani 1 1 d . . .
O1 O -0.1257(4) 0.14597(17) 0.3038(2) 0.0884(6) Uani 1 1 d . . .
O2 O -0.0323(3) 0.27187(18) 0.19748(18) 0.0797(6) Uani 1 1 d . . .
O3 O 0.3788(2) 0.30280(14) 0.42113(17) 0.0615(4) Uani 1 1 d . . .
O4 O 0.4014(3) 0.45571(16) 0.56370(15) 0.0771(6) Uani 1 1 d . . .
O5 O 0.4109(12) 0.3579(5) 0.0063(6) 0.103(2) Uani 0.50 1 d P A 1
O6 O 0.042(2) 0.3228(10) -0.1530(14) 0.077(4) Uiso 0.25 1 d PD B 1
O6A O -0.0099(15) 0.3060(8) -0.1437(10) 0.071(3) Uiso 0.25 1 d PD B 1
O6B O 0.0939(19) 0.3275(7) -0.1182(10) 0.053(2) Uiso 0.25 1 d PD B 1
O6C O 0.1779(16) 0.3312(7) -0.1171(9) 0.079(3) Uiso 0.25 1 d PD B 1
O5' O 0.5078(10) 0.3260(5) 0.0774(8) 0.104(2) Uani 0.50 1 d P A 2
O7 O 0.1495(16) 0.2053(11) -0.2577(9) 0.069(3) Uiso 0.25 1 d PD B 2
O7A O 0.080(3) 0.2166(11) -0.2678(10) 0.066(4) Uiso 0.25 1 d PD B 2
O7B O 0.079(2) 0.1892(10) -0.2564(9) 0.053(3) Uiso 0.25 1 d PD B 2
O7C O 0.0111(18) 0.1990(13) -0.2496(11) 0.095(4) Uiso 0.25 1 d PD B 2
N1 N 0.0960(3) 0.40387(17) 0.40468(18) 0.0558(4) Uani 1 1 d . D .
N2 N 0.2966(3) 0.36605(16) 0.16982(18) 0.0575(5) Uani 1 1 d . A .
H2A H 0.2168 0.3347 0.1977 0.069 Uiso 1 1 calc R . .
N3 N 0.1069(4) 0.2325(2) -0.1534(3) 0.0804(7) Uani 1 1 d D . .
C1 C -0.0495(4) 0.2405(2) 0.2916(2) 0.0592(6) Uani 1 1 d . . .
C2 C 0.0055(3) 0.2997(2) 0.4141(2) 0.0567(6) Uani 1 1 d . D .
H2 H 0.0906 0.2546 0.4788 0.068 Uiso 1 1 calc R . .
C3 C -0.1625(5) 0.3315(3) 0.4535(3) 0.0821(9) Uani 1 1 d . . .
H3A H -0.2730 0.3387 0.3813 0.098 Uiso 1 1 calc R C 3
H3B H -0.1857 0.2772 0.5087 0.098 Uiso 1 1 calc R C 3
C4 C -0.1139(6) 0.4350(4) 0.5174(5) 0.0843(12) Uani 0.80 1 d P D 3
H4A H -0.0381 0.4245 0.6036 0.101 Uiso 1 1 calc R D 3
H4B H -0.2245 0.4756 0.5149 0.101 Uiso 1 1 calc R D 3
C4' C -0.1776(19) 0.4566(15) 0.4178(17) 0.075(4) Uani 0.20 1 d P D 4
C5 C -0.0039(5) 0.4937(3) 0.4442(3) 0.0811(9) Uani 1 1 d . . .
H5A H -0.0866 0.5314 0.3726 0.097 Uiso 1 1 calc R D 3
H5B H 0.0830 0.5454 0.4964 0.097 Uiso 1 1 calc R D 3
C6 C 0.3607(3) 0.50194(17) 0.3352(2) 0.0479(5) Uani 1 1 d . . .
C7 C 0.4066(4) 0.6078(2) 0.3752(2) 0.0587(6) Uani 1 1 d . . .
H7 H 0.4132 0.6275 0.4556 0.070 Uiso 1 1 calc R . .
C8 C 0.4425(4) 0.6838(2) 0.2974(3) 0.0710(7) Uani 1 1 d . . .
H8 H 0.4715 0.7547 0.3247 0.085 Uiso 1 1 calc R . .
C9 C 0.4354(4) 0.6544(2) 0.1793(3) 0.0691(7) Uani 1 1 d . . .
H9 H 0.4585 0.7059 0.1260 0.083 Uiso 1 1 calc R . .
C10 C 0.3940(4) 0.5485(2) 0.1389(3) 0.0654(7) Uani 1 1 d . . .
H10 H 0.3948 0.5287 0.0600 0.078 Uiso 1 1 calc R . .
C11 C 0.3515(3) 0.47171(18) 0.2144(2) 0.0491(5) Uani 1 1 d . . .
C12 C 0.3543(5) 0.3096(2) 0.0897(3) 0.0776(9) Uani 1 1 d . . .
C13 C 0.2823(4) 0.1947(2) 0.0665(3) 0.0604(6) Uani 1 1 d . A .
C14 C 0.3380(5) 0.1202(3) 0.1615(3) 0.0735(8) Uani 1 1 d . . .
H14 H 0.4054 0.1435 0.2412 0.088 Uiso 1 1 calc R A .
C15 C 0.2958(5) 0.0116(2) 0.1406(3) 0.0759(8) Uani 1 1 d . A .
H15 H 0.3336 -0.0374 0.2063 0.091 Uiso 1 1 calc R . .
C16 C 0.1987(4) -0.0242(2) 0.0239(3) 0.0723(8) Uani 1 1 d . . .
H16 H 0.1734 -0.0978 0.0097 0.087 Uiso 1 1 calc R A .
C17 C 0.1387(4) 0.0482(2) -0.0723(3) 0.0652(7) Uani 1 1 d . A .
H17 H 0.0713 0.0244 -0.1519 0.078 Uiso 1 1 calc R . .
C18 C 0.1792(4) 0.15652(19) -0.0500(2) 0.0568(6) Uani 1 1 d . A .
C19 C -0.1888(6) 0.0807(3) 0.1928(4) 0.1053(12) Uani 1 1 d . . .
H19A H -0.2715 0.1226 0.1266 0.158 Uiso 1 1 calc R . .
H19B H -0.2532 0.0181 0.2085 0.158 Uiso 1 1 calc R . .
H19C H -0.0838 0.0578 0.1694 0.158 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 O4 1.4271(18) . ?
S1 O3 1.4285(18) . ?
S1 N1 1.620(2) . ?
S1 C6 1.773(2) . ?
O1 C1 1.327(3) . ?
O1 C19 1.439(4) . ?
O2 C1 1.181(3) . ?
O5 C12 1.301(6) . ?
O6 N3 1.216(11) . ?
O6A N3 1.295(9) . ?
O6B N3 1.251(8) . ?
O6C N3 1.339(9) . ?
O5' C12 1.234(7) . ?
O7 N3 1.365(9) . ?
O7A N3 1.263(11) . ?
O7B N3 1.239(9) . ?
O7C N3 1.175(11) . ?
N1 C2 1.476(3) . ?
N1 C5 1.489(3) . ?
N2 C12 1.325(3) . ?
N2 C11 1.410(3) . ?
N2 H2A 0.8600 . ?
N3 C18 1.463(4) . ?
C1 C2 1.504(4) . ?
C2 C3 1.532(4) . ?
C2 H2 0.9800 . ?
C3 C4 1.455(6) . ?
C3 C4' 1.589(19) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 C5 1.535(5) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4' C5 1.335(14) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 C7 1.388(3) . ?
C6 C11 1.399(3) . ?
C7 C8 1.371(4) . ?
C7 H7 0.9300 . ?
C8 C9 1.372(4) . ?
C8 H8 0.9300 . ?
C9 C10 1.385(4) . ?
C9 H9 0.9300 . ?
C10 C11 1.381(3) . ?
C10 H10 0.9300 . ?
C12 C13 1.510(4) . ?
C13 C14 1.374(4) . ?
C13 C18 1.384(4) . ?
C14 C15 1.378(4) . ?
C14 H14 0.9300 . ?
C15 C16 1.366(4) . ?
C15 H15 0.9300 . ?
C16 C17 1.369(4) . ?
C16 H16 0.9300 . ?
C17 C18 1.374(3) . ?
C17 H17 0.9300 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 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
O4 S1 O3 118.37(12) . . ?
O4 S1 N1 111.40(12) . . ?
O3 S1 N1 105.94(11) . . ?
O4 S1 C6 106.57(11) . . ?
O3 S1 C6 109.84(11) . . ?
N1 S1 C6 103.80(11) . . ?
C1 O1 C19 115.7(3) . . ?
C2 N1 C5 109.3(2) . . ?
C2 N1 S1 119.28(16) . . ?
C5 N1 S1 118.9(2) . . ?
C12 N2 C11 127.3(2) . . ?
C12 N2 H2A 116.4 . . ?
C11 N2 H2A 116.4 . . ?
O7C N3 O6 101.2(11) . . ?
O7C N3 O7B 26.4(9) . . ?
O6 N3 O7B 116.7(10) . . ?
O7C N3 O6B 122.4(10) . . ?
O6 N3 O6B 21.5(8) . . ?
O7B N3 O6B 134.2(8) . . ?
O7C N3 O7A 31.1(9) . . ?
O6 N3 O7A 102.3(10) . . ?
O7B N3 O7A 16.7(8) . . ?
O6B N3 O7A 118.0(8) . . ?
O7C N3 O6A 95.0(10) . . ?
O6 N3 O6A 22.2(9) . . ?
O7B N3 O6A 117.7(9) . . ?
O6B N3 O6A 36.2(7) . . ?
O7A N3 O6A 107.9(9) . . ?
O7C N3 O6C 132.2(9) . . ?
O6 N3 O6C 44.9(9) . . ?
O7B N3 O6C 127.7(8) . . ?
O6B N3 O6C 28.1(5) . . ?
O7A N3 O6C 111.8(8) . . ?
O6A N3 O6C 63.8(7) . . ?
O7C N3 O7 50.0(8) . . ?
O6 N3 O7 115.8(9) . . ?
O7B N3 O7 25.1(8) . . ?
O6B N3 O7 124.8(8) . . ?
O7A N3 O7 22.4(8) . . ?
O6A N3 O7 127.1(8) . . ?
O6C N3 O7 107.7(8) . . ?
O7C N3 C18 118.8(8) . . ?
O6 N3 C18 129.1(7) . . ?
O7B N3 C18 112.8(6) . . ?
O6B N3 C18 113.0(5) . . ?
O7A N3 C18 128.3(7) . . ?
O6A N3 C18 118.0(5) . . ?
O6C N3 C18 108.9(5) . . ?
O7 N3 C18 113.9(6) . . ?
O2 C1 O1 124.0(3) . . ?
O2 C1 C2 126.7(2) . . ?
O1 C1 C2 109.3(2) . . ?
N1 C2 C1 110.63(19) . . ?
N1 C2 C3 104.5(2) . . ?
C1 C2 C3 112.5(2) . . ?
N1 C2 H2 109.7 . . ?
C1 C2 H2 109.7 . . ?
C3 C2 H2 109.7 . . ?
C4 C3 C2 105.5(3) . . ?
C4 C3 C4' 42.5(6) . . ?
C2 C3 C4' 99.9(5) . . ?
C4 C3 H3A 110.6 . . ?
C2 C3 H3A 110.6 . . ?
C4' C3 H3A 74.0 . . ?
C4 C3 H3B 110.6 . . ?
C2 C3 H3B 110.6 . . ?
C4' C3 H3B 145.1 . . ?
H3A C3 H3B 108.8 . . ?
C3 C4 C5 103.8(3) . . ?
C3 C4 H4A 111.0 . . ?
C5 C4 H4A 111.0 . . ?
C3 C4 H4B 111.0 . . ?
C5 C4 H4B 111.0 . . ?
H4A C4 H4B 109.0 . . ?
C5 C4' C3 106.8(11) . . ?
C4' C5 N1 103.9(8) . . ?
C4' C5 C4 44.8(8) . . ?
N1 C5 C4 103.4(3) . . ?
C4' C5 H5A 69.5 . . ?
N1 C5 H5A 111.1 . . ?
C4 C5 H5A 111.1 . . ?
C4' C5 H5B 142.2 . . ?
N1 C5 H5B 111.1 . . ?
C4 C5 H5B 111.1 . . ?
H5A C5 H5B 109.1 . . ?
C7 C6 C11 119.9(2) . . ?
C7 C6 S1 117.52(18) . . ?
C11 C6 S1 122.60(17) . . ?
C8 C7 C6 120.8(2) . . ?
C8 C7 H7 119.6 . . ?
C6 C7 H7 119.6 . . ?
C7 C8 C9 119.6(2) . . ?
C7 C8 H8 120.2 . . ?
C9 C8 H8 120.2 . . ?
C8 C9 C10 120.2(2) . . ?
C8 C9 H9 119.9 . . ?
C10 C9 H9 119.9 . . ?
C11 C10 C9 120.9(2) . . ?
C11 C10 H10 119.5 . . ?
C9 C10 H10 119.5 . . ?
C10 C11 C6 118.4(2) . . ?
C10 C11 N2 120.7(2) . . ?
C6 C11 N2 120.8(2) . . ?
O5' C12 O5 45.4(4) . . ?
O5' C12 N2 121.6(4) . . ?
O5 C12 N2 121.2(4) . . ?
O5' C12 C13 115.8(4) . . ?
O5 C12 C13 119.2(4) . . ?
N2 C12 C13 115.5(2) . . ?
C14 C13 C18 117.2(2) . . ?
C14 C13 C12 119.2(3) . . ?
C18 C13 C12 123.2(3) . . ?
C13 C14 C15 121.2(3) . . ?
C13 C14 H14 119.4 . . ?
C15 C14 H14 119.4 . . ?
C16 C15 C14 120.2(3) . . ?
C16 C15 H15 119.9 . . ?
C14 C15 H15 119.9 . . ?
C15 C16 C17 120.0(3) . . ?
C15 C16 H16 120.0 . . ?
C17 C16 H16 120.0 . . ?
C16 C17 C18 119.2(3) . . ?
C16 C17 H17 120.4 . . ?
C18 C17 H17 120.4 . . ?
C17 C18 C13 122.1(2) . . ?
C17 C18 N3 118.0(2) . . ?
C13 C18 N3 119.9(2) . . ?
O1 C19 H19A 109.5 . . ?
O1 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
O1 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 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
O4 S1 N1 C2 -102.05(19) . . . . ?
O3 S1 N1 C2 27.9(2) . . . . ?
C6 S1 N1 C2 143.64(17) . . . . ?
O4 S1 N1 C5 35.9(2) . . . . ?
O3 S1 N1 C5 165.86(19) . . . . ?
C6 S1 N1 C5 -78.4(2) . . . . ?
C19 O1 C1 O2 0.1(4) . . . . ?
C19 O1 C1 C2 178.9(3) . . . . ?
C5 N1 C2 C1 124.8(2) . . . . ?
S1 N1 C2 C1 -93.6(2) . . . . ?
C5 N1 C2 C3 3.5(3) . . . . ?
S1 N1 C2 C3 145.06(19) . . . . ?
O2 C1 C2 N1 -2.9(4) . . . . ?
O1 C1 C2 N1 178.3(2) . . . . ?
O2 C1 C2 C3 113.5(3) . . . . ?
O1 C1 C2 C3 -65.3(3) . . . . ?
N1 C2 C3 C4 -25.4(3) . . . . ?
C1 C2 C3 C4 -145.5(3) . . . . ?
N1 C2 C3 C4' 17.8(7) . . . . ?
C1 C2 C3 C4' -102.2(7) . . . . ?
C2 C3 C4 C5 36.7(4) . . . . ?
C4' C3 C4 C5 -51.1(7) . . . . ?
C4 C3 C4' C5 65.1(10) . . . . ?
C2 C3 C4' C5 -37.1(11) . . . . ?
C3 C4' C5 N1 39.6(11) . . . . ?
C3 C4' C5 C4 -55.5(9) . . . . ?
C2 N1 C5 C4' -27.9(9) . . . . ?
S1 N1 C5 C4' -169.6(8) . . . . ?
C2 N1 C5 C4 18.3(3) . . . . ?
S1 N1 C5 C4 -123.5(3) . . . . ?
C3 C4 C5 C4' 62.5(11) . . . . ?
C3 C4 C5 N1 -33.9(4) . . . . ?
O4 S1 C6 C7 -17.9(2) . . . . ?
O3 S1 C6 C7 -147.26(19) . . . . ?
N1 S1 C6 C7 99.8(2) . . . . ?
O4 S1 C6 C11 160.7(2) . . . . ?
O3 S1 C6 C11 31.3(2) . . . . ?
N1 S1 C6 C11 -81.6(2) . . . . ?
C11 C6 C7 C8 0.3(4) . . . . ?
S1 C6 C7 C8 178.9(2) . . . . ?
C6 C7 C8 C9 -0.9(4) . . . . ?
C7 C8 C9 C10 -0.6(5) . . . . ?
C8 C9 C10 C11 2.8(5) . . . . ?
C9 C10 C11 C6 -3.3(4) . . . . ?
C9 C10 C11 N2 175.5(3) . . . . ?
C7 C6 C11 C10 1.8(4) . . . . ?
S1 C6 C11 C10 -176.8(2) . . . . ?
C7 C6 C11 N2 -177.0(2) . . . . ?
S1 C6 C11 N2 4.4(3) . . . . ?
C12 N2 C11 C10 33.7(4) . . . . ?
C12 N2 C11 C6 -147.6(3) . . . . ?
C11 N2 C12 O5' 26.1(7) . . . . ?
C11 N2 C12 O5 -27.7(7) . . . . ?
C11 N2 C12 C13 175.5(2) . . . . ?
O5' C12 C13 C14 84.3(6) . . . . ?
O5 C12 C13 C14 135.8(6) . . . . ?
N2 C12 C13 C14 -66.8(4) . . . . ?
O5' C12 C13 C18 -88.0(6) . . . . ?
O5 C12 C13 C18 -36.5(6) . . . . ?
N2 C12 C13 C18 120.8(3) . . . . ?
C18 C13 C14 C15 1.3(4) . . . . ?
C12 C13 C14 C15 -171.5(3) . . . . ?
C13 C14 C15 C16 0.7(5) . . . . ?
C14 C15 C16 C17 -1.8(5) . . . . ?
C15 C16 C17 C18 0.7(4) . . . . ?
C16 C17 C18 C13 1.3(4) . . . . ?
C16 C17 C18 N3 -177.6(3) . . . . ?
C14 C13 C18 C17 -2.3(4) . . . . ?
C12 C13 C18 C17 170.1(3) . . . . ?
C14 C13 C18 N3 176.6(3) . . . . ?
C12 C13 C18 N3 -10.9(4) . . . . ?
O7C N3 C18 C17 3.1(9) . . . . ?
O6 N3 C18 C17 140.3(11) . . . . ?
O7B N3 C18 C17 -25.5(10) . . . . ?
O6B N3 C18 C17 157.0(7) . . . . ?
O7A N3 C18 C17 -32.6(12) . . . . ?
O6A N3 C18 C17 117.1(6) . . . . ?
O6C N3 C18 C17 -173.1(6) . . . . ?
O7 N3 C18 C17 -52.9(7) . . . . ?
O7C N3 C18 C13 -175.8(8) . . . . ?
O6 N3 C18 C13 -38.7(11) . . . . ?
O7B N3 C18 C13 155.5(9) . . . . ?
O6B N3 C18 C13 -22.0(8) . . . . ?
O7A N3 C18 C13 148.4(12) . . . . ?
O6A N3 C18 C13 -61.9(7) . . . . ?
O6C N3 C18 C13 7.9(6) . . . . ?
O7 N3 C18 C13 128.2(6) . . . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.137
_refine_diff_density_min         -0.189
_refine_diff_density_rms         0.031
####################################################################### 
# 
# 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/. 
# 
# Audit and citation data items have may 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_C20H21N3O6SCompound5
_database_code_depnum_ccdc_archive 'CCDC 978810'
_audit_update_record             
;
2013-12-26 deposited with the CCDC.
2014-12-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            foldamers
_chemical_melting_point          '169-172 degree centigrade'
_chemical_formula_moiety         'C20 H21 N3 O6 S'
_chemical_formula_sum            'C20 H21 N3 O6 S'
_chemical_formula_weight         431.46

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   P21

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

_cell_length_a                   10.3772(5)
_cell_length_b                   10.9443(5)
_cell_length_c                   17.4395(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 91.5140(9)
_cell_angle_gamma                90.00
_cell_volume                     1979.93(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    6719
_cell_measurement_theta_min      2.20
_cell_measurement_theta_max      26.85

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.447
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             904
_exptl_absorpt_coefficient_mu    0.208
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9156
_exptl_absorpt_correction_T_max  0.9801
_exptl_absorpt_process_details   'Bruker SADABS'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            14978
_diffrn_reflns_av_R_equivalents  0.0391
_diffrn_reflns_av_sigmaI/netI    0.0485
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.20
_diffrn_reflns_theta_max         25.00
_reflns_number_total             6559
_reflns_number_gt                5835
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL PyMOL and PLATON'
_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.Both the molecules have disorder
in one atom of proline ring. The H atom to one of the disoredered carbon could
not be fixed.Though PLATON suggests Pseudo symmetry,R factor goes very high 
as molecule is chiraland incompatible with an inversion centre or (glide)planes.
Hence the structure is refined with two molecules in P21.   
;

_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)+(0.0550P)²+0.2499P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    riding
_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   -0.02(6)
_refine_ls_number_reflns         6559
_refine_ls_number_parameters     563
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0453
_refine_ls_R_factor_gt           0.0388
_refine_ls_wR_factor_ref         0.1061
_refine_ls_wR_factor_gt          0.1001
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.009
_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 0.64559(6) -0.02496(6) 0.34576(4) 0.04393(17) Uani 1 1 d . . .
O1 O 1.1937(2) 0.5454(3) 0.13360(14) 0.0776(7) Uani 1 1 d . . .
O2 O 1.0488(2) 0.2640(3) 0.32862(13) 0.0750(8) Uani 1 1 d . . .
O3 O 0.5919(2) -0.1448(2) 0.35540(14) 0.0667(6) Uani 1 1 d . . .
O4 O 0.65418(17) 0.0247(2) 0.26977(10) 0.0508(5) Uani 1 1 d . . .
O5 O 0.7184(2) 0.2650(2) 0.43334(15) 0.0776(7) Uani 1 1 d . B .
O6 O 0.5983(2) 0.3918(2) 0.36297(14) 0.0672(6) Uani 1 1 d . B .
H6O H 0.6611 0.4371 0.3669 0.101 Uiso 1 1 calc R . .
N1 N 1.1057(2) 0.4182(3) 0.22004(14) 0.0533(6) Uani 1 1 d . . .
H1 H 1.1224 0.3827 0.2631 0.064 Uiso 1 1 calc R . .
N2 N 0.8830(2) 0.1348(2) 0.30729(12) 0.0443(6) Uani 1 1 d . . .
H2 H 0.8190 0.1199 0.2765 0.053 Uiso 1 1 calc R . .
N3 N 0.5610(2) 0.0677(2) 0.39479(12) 0.0456(5) Uani 1 1 d . B .
C1 C 1.2039(3) 0.4823(3) 0.19160(17) 0.0569(7) Uani 1 1 d . . .
C2 C 0.9805(3) 0.4002(3) 0.19070(15) 0.0452(6) Uani 1 1 d . . .
C3 C 0.9307(3) 0.4667(3) 0.12834(16) 0.0566(8) Uani 1 1 d . . .
H3 H 0.9811 0.5264 0.1058 0.068 Uiso 1 1 calc R . .
C4 C 0.8078(3) 0.4449(3) 0.09971(18) 0.0627(9) Uani 1 1 d . . .
H4 H 0.7773 0.4885 0.0572 0.075 Uiso 1 1 calc R . .
C5 C 0.7300(3) 0.3600(3) 0.13289(18) 0.0582(8) Uani 1 1 d . . .
H5 H 0.6466 0.3470 0.1139 0.070 Uiso 1 1 calc R . .
C6 C 0.7771(3) 0.2942(3) 0.19475(16) 0.0502(7) Uani 1 1 d . . .
H6 H 0.7239 0.2369 0.2174 0.060 Uiso 1 1 calc R . .
C7 C 0.9027(3) 0.3107(3) 0.22488(15) 0.0430(6) Uani 1 1 d . . .
C8 C 0.9522(3) 0.2361(3) 0.29153(15) 0.0437(6) Uani 1 1 d . . .
C9 C 0.9024(2) 0.0504(2) 0.36784(13) 0.0397(6) Uani 1 1 d . . .
C10 C 1.0208(3) 0.0402(3) 0.40731(16) 0.0518(7) Uani 1 1 d . . .
H10 H 1.0882 0.0924 0.3954 0.062 Uiso 1 1 calc R . .
C11 C 1.0383(3) -0.0471(3) 0.46401(16) 0.0580(8) Uani 1 1 d . . .
H11 H 1.1176 -0.0529 0.4899 0.070 Uiso 1 1 calc R . .
C12 C 0.9412(4) -0.1250(3) 0.48267(17) 0.0624(9) Uani 1 1 d . . .
H12 H 0.9543 -0.1832 0.5209 0.075 Uiso 1 1 calc R . .
C13 C 0.8251(3) -0.1166(3) 0.44481(16) 0.0536(7) Uani 1 1 d . . .
H13 H 0.7593 -0.1702 0.4573 0.064 Uiso 1 1 calc R . .
C14 C 0.8027(3) -0.0291(3) 0.38768(14) 0.0405(6) Uani 1 1 d . . .
C15 C 0.4957(3) 0.0296(3) 0.46469(17) 0.0631(8) Uani 1 1 d . . .
H15A H 0.5576 0.0096 0.5054 0.076 Uiso 1 1 calc R A 1
H15B H 0.4406 -0.0405 0.4549 0.076 Uiso 1 1 calc R A 1
C16 C 0.4172(5) 0.1412(4) 0.4850(3) 0.0579(10) Uani 0.80 1 d P B 1
H16C H 0.3347 0.1172 0.5053 0.069 Uiso 0.80 1 calc PR B 1
H16D H 0.4629 0.1905 0.5232 0.069 Uiso 0.80 1 calc PR B 1
C16' C 0.3772(19) 0.090(3) 0.4543(12) 0.078(6) Uani 0.20 1 d P B 2
H16E H 0.3399 0.1058 0.5037 0.093 Uiso 0.20 1 calc PR B 2
H16F H 0.3179 0.0384 0.4248 0.093 Uiso 0.20 1 calc PR B 2
C17 C 0.3983(3) 0.2111(3) 0.41155(18) 0.0560(8) Uani 1 1 d . . .
H17A H 0.3841 0.2972 0.4215 0.067 Uiso 1 1 calc R B 1
H17B H 0.3257 0.1794 0.3816 0.067 Uiso 1 1 calc R B 1
C18 C 0.5244(2) 0.1914(2) 0.37029(14) 0.0386(5) Uani 1 1 d . B .
H18 H 0.5088 0.1932 0.3146 0.046 Uiso 1 1 calc R . .
C19 C 0.6269(3) 0.2852(3) 0.39315(14) 0.0423(6) Uani 1 1 d . . .
C20 C 1.3278(3) 0.4743(4) 0.2357(2) 0.0754(10) Uani 1 1 d . . .
H20A H 1.3969 0.4995 0.2037 0.113 Uiso 1 1 calc R . .
H20B H 1.3420 0.3915 0.2520 0.113 Uiso 1 1 calc R . .
H20C H 1.3248 0.5266 0.2797 0.113 Uiso 1 1 calc R . .
S1A S 0.35712(6) 1.10237(6) 0.15966(4) 0.04666(18) Uani 1 1 d . . .
O1A O -0.2150(2) 0.5543(2) 0.36233(12) 0.0636(6) Uani 1 1 d . . .
O2A O -0.0584(2) 0.8428(2) 0.17248(12) 0.0678(7) Uani 1 1 d . . .
O3A O 0.34083(18) 1.0645(2) 0.23725(11) 0.0548(5) Uani 1 1 d . . .
O4A O 0.4330(2) 1.2089(2) 0.14702(15) 0.0671(6) Uani 1 1 d . . .
O5A O 0.4965(2) 1.0191(3) -0.04168(14) 0.0969(10) Uani 1 1 d . D .
O6A O 0.6967(2) 1.0380(4) -0.00168(13) 0.0991(11) Uani 1 1 d . D .
H6P H 0.7116 1.0333 -0.0475 0.149 Uiso 1 1 calc R . .
N1A N -0.1220(2) 0.6834(2) 0.27771(13) 0.0501(6) Uani 1 1 d . . .
H1A H -0.1378 0.7222 0.2356 0.060 Uiso 1 1 calc R . .
N2A N 0.1022(2) 0.9741(2) 0.20185(11) 0.0435(5) Uani 1 1 d . . .
H2A H 0.1590 0.9919 0.2369 0.052 Uiso 1 1 calc R . .
N3A N 0.4160(3) 0.9944(3) 0.10809(17) 0.0653(8) Uani 1 1 d . D .
C1A C -0.2200(3) 0.6142(3) 0.30276(16) 0.0487(7) Uani 1 1 d . . .
C2A C 0.0025(3) 0.7017(3) 0.31028(15) 0.0430(6) Uani 1 1 d . . .
C3A C 0.0489(3) 0.6296(3) 0.37047(17) 0.0564(8) Uani 1 1 d . . .
H3A H -0.0028 0.5682 0.3900 0.068 Uiso 1 1 calc R . .
C4A C 0.1707(3) 0.6481(3) 0.40155(19) 0.0634(9) Uani 1 1 d . . .
H4A H 0.1997 0.6012 0.4430 0.076 Uiso 1 1 calc R . .
C5A C 0.2491(3) 0.7356(3) 0.37141(18) 0.0602(8) Uani 1 1 d . . .
H5A H 0.3322 0.7467 0.3915 0.072 Uiso 1 1 calc R . .
C6A C 0.2043(3) 0.8073(3) 0.31120(16) 0.0509(7) Uani 1 1 d . . .
H6A H 0.2581 0.8667 0.2913 0.061 Uiso 1 1 calc R . .
C7A C 0.0810(3) 0.7928(3) 0.27967(14) 0.0409(6) Uani 1 1 d . . .
C8A C 0.0335(3) 0.8709(3) 0.21363(15) 0.0448(6) Uani 1 1 d . . .
C9A C 0.0926(2) 1.0561(3) 0.13948(13) 0.0416(6) Uani 1 1 d . . .
C10A C -0.0213(3) 1.0763(3) 0.09879(15) 0.0501(7) Uani 1 1 d . . .
H10A H -0.0945 1.0322 0.1112 0.060 Uiso 1 1 calc R . .
C11A C -0.0286(3) 1.1606(3) 0.04019(18) 0.0591(8) Uani 1 1 d . . .
H11A H -0.1065 1.1726 0.0136 0.071 Uiso 1 1 calc R . .
C12A C 0.0783(3) 1.2275(3) 0.02041(18) 0.0628(8) Uani 1 1 d . . .
H12A H 0.0726 1.2850 -0.0189 0.075 Uiso 1 1 calc R . .
C13A C 0.1934(3) 1.2083(3) 0.05945(17) 0.0549(7) Uani 1 1 d . . .
H13A H 0.2660 1.2528 0.0464 0.066 Uiso 1 1 calc R . .
C14A C 0.2018(3) 1.1233(2) 0.11794(15) 0.0429(6) Uani 1 1 d . . .
C15A C 0.3629(4) 0.8679(3) 0.1143(2) 0.0822(12) Uani 1 1 d . . .
H15C H 0.2899 0.8661 0.1479 0.099 Uiso 1 1 calc R C 3
H15D H 0.3362 0.8367 0.0643 0.099 Uiso 1 1 calc R C 3
C16A C 0.4644(8) 0.8010(9) 0.1448(6) 0.074(2) Uani 0.45 1 d P D 3
H16A H 0.4571 0.7159 0.1298 0.089 Uiso 0.45 1 calc PR D 3
H16B H 0.4664 0.8058 0.2004 0.089 Uiso 0.45 1 calc PR D 3
C16" C 0.4847(8) 0.7933(6) 0.0876(4) 0.0715(19) Uani 0.55 1 d P D 4
C17A C 0.5937(4) 0.8618(4) 0.1103(2) 0.0769(11) Uani 1 1 d . . .
H17C H 0.6642 0.8607 0.1479 0.092 Uiso 1 1 calc R D 3
H17D H 0.6200 0.8190 0.0646 0.092 Uiso 1 1 calc R D 3
C18A C 0.5529(3) 0.9919(3) 0.09145(16) 0.0549(7) Uani 1 1 d . D .
H18A H 0.6004 1.0499 0.1244 0.066 Uiso 1 1 calc R . .
C19A C 0.5756(3) 1.0190(3) 0.00855(16) 0.0556(7) Uani 1 1 d . . .
C20A C -0.3383(3) 0.6168(3) 0.2524(2) 0.0611(8) Uani 1 1 d . . .
H20D H -0.3634 0.5347 0.2397 0.092 Uiso 1 1 calc R . .
H20E H -0.3210 0.6610 0.2063 0.092 Uiso 1 1 calc R . .
H20F H -0.4067 0.6562 0.2790 0.092 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 O3 1.437(2) . ?
S1 O4 1.437(2) . ?
S1 N3 1.603(2) . ?
S1 C14 1.770(3) . ?
O1 C1 1.227(4) . ?
O2 C8 1.217(3) . ?
O5 C19 1.185(3) . ?
O6 C19 1.311(4) . ?
O6 H6O 0.8200 . ?
N1 C1 1.343(4) . ?
N1 C2 1.397(4) . ?
N1 H1 0.8600 . ?
N2 C8 1.352(4) . ?
N2 C9 1.414(3) . ?
N2 H2 0.8600 . ?
N3 C18 1.466(4) . ?
N3 C15 1.470(3) . ?
C1 C20 1.483(5) . ?
C2 C3 1.396(4) . ?
C2 C7 1.412(4) . ?
C3 C4 1.378(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.369(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.376(4) . ?
C5 H5 0.9300 . ?
C6 C7 1.404(4) . ?
C6 H6 0.9300 . ?
C7 C8 1.500(4) . ?
C9 C10 1.397(4) . ?
C9 C14 1.402(4) . ?
C10 C11 1.384(4) . ?
C10 H10 0.9300 . ?
C11 C12 1.365(5) . ?
C11 H11 0.9300 . ?
C12 C13 1.362(4) . ?
C12 H12 0.9300 . ?
C13 C14 1.397(4) . ?
C13 H13 0.9300 . ?
C15 C16' 1.40(2) . ?
C15 C16 1.516(5) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 C17 1.501(5) . ?
C16 H16C 0.9700 . ?
C16 H16D 0.9700 . ?
C16' C17 1.54(2) . ?
C16' H16E 0.9700 . ?
C16' H16F 0.9700 . ?
C17 C18 1.526(4) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 C19 1.524(4) . ?
C18 H18 0.9800 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
S1A O4A 1.427(2) . ?
S1A O3A 1.430(2) . ?
S1A N3A 1.614(3) . ?
S1A C14A 1.766(3) . ?
O1A C1A 1.228(3) . ?
O2A C8A 1.218(3) . ?
O5A C19A 1.185(3) . ?
O6A C19A 1.291(3) . ?
O6A H6P 0.8200 . ?
N1A C1A 1.350(4) . ?
N1A C2A 1.412(4) . ?
N1A H1A 0.8600 . ?
N2A C8A 1.353(4) . ?
N2A C9A 1.412(3) . ?
N2A H2A 0.8600 . ?
N3A C18A 1.458(4) . ?
N3A C15A 1.496(5) . ?
C1A C20A 1.491(4) . ?
C2A C3A 1.389(4) . ?
C2A C7A 1.403(4) . ?
C3A C4A 1.376(4) . ?
C3A H3A 0.9300 . ?
C4A C5A 1.370(5) . ?
C4A H4A 0.9300 . ?
C5A C6A 1.381(4) . ?
C5A H5A 0.9300 . ?
C6A C7A 1.388(4) . ?
C6A H6A 0.9300 . ?
C7A C8A 1.507(4) . ?
C9A C10A 1.381(4) . ?
C9A C14A 1.410(4) . ?
C10A C11A 1.377(4) . ?
C10A H10A 0.9300 . ?
C11A C12A 1.381(5) . ?
C11A H11A 0.9300 . ?
C12A C13A 1.375(5) . ?
C12A H12A 0.9300 . ?
C13A C14A 1.382(4) . ?
C13A H13A 0.9300 . ?
C15A C16A 1.378(9) . ?
C15A C16" 1.585(8) . ?
C15A H15C 0.9700 . ?
C15A H15D 0.9700 . ?
C16A C17A 1.628(9) . ?
C16A H16A 0.9700 . ?
C16A H16B 0.9700 . ?
C16" C17A 1.405(8) . ?
C17A C18A 1.519(5) . ?
C17A H17C 0.9700 . ?
C17A H17D 0.9700 . ?
C18A C19A 1.500(4) . ?
C18A H18A 0.9800 . ?
C20A H20D 0.9600 . ?
C20A H20E 0.9600 . ?
C20A H20F 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
O3 S1 O4 119.13(14) . . ?
O3 S1 N3 107.22(13) . . ?
O4 S1 N3 107.51(12) . . ?
O3 S1 C14 106.49(15) . . ?
O4 S1 C14 108.16(11) . . ?
N3 S1 C14 107.90(12) . . ?
C19 O6 H6O 109.5 . . ?
C1 N1 C2 130.2(3) . . ?
C1 N1 H1 114.9 . . ?
C2 N1 H1 114.9 . . ?
C8 N2 C9 128.5(2) . . ?
C8 N2 H2 115.8 . . ?
C9 N2 H2 115.8 . . ?
C18 N3 C15 112.5(2) . . ?
C18 N3 S1 124.72(17) . . ?
C15 N3 S1 122.2(2) . . ?
O1 C1 N1 123.3(3) . . ?
O1 C1 C20 121.0(3) . . ?
N1 C1 C20 115.7(3) . . ?
C3 C2 N1 122.2(3) . . ?
C3 C2 C7 119.1(3) . . ?
N1 C2 C7 118.7(2) . . ?
C4 C3 C2 120.8(3) . . ?
C4 C3 H3 119.6 . . ?
C2 C3 H3 119.6 . . ?
C5 C4 C3 121.0(3) . . ?
C5 C4 H4 119.5 . . ?
C3 C4 H4 119.5 . . ?
C4 C5 C6 119.1(3) . . ?
C4 C5 H5 120.5 . . ?
C6 C5 H5 120.5 . . ?
C5 C6 C7 122.2(3) . . ?
C5 C6 H6 118.9 . . ?
C7 C6 H6 118.9 . . ?
C6 C7 C2 117.9(3) . . ?
C6 C7 C8 121.0(2) . . ?
C2 C7 C8 121.1(2) . . ?
O2 C8 N2 122.1(3) . . ?
O2 C8 C7 122.4(3) . . ?
N2 C8 C7 115.5(2) . . ?
C10 C9 C14 118.3(2) . . ?
C10 C9 N2 121.7(2) . . ?
C14 C9 N2 119.9(2) . . ?
C11 C10 C9 120.3(3) . . ?
C11 C10 H10 119.9 . . ?
C9 C10 H10 119.9 . . ?
C12 C11 C10 121.2(3) . . ?
C12 C11 H11 119.4 . . ?
C10 C11 H11 119.4 . . ?
C13 C12 C11 119.5(3) . . ?
C13 C12 H12 120.3 . . ?
C11 C12 H12 120.3 . . ?
C12 C13 C14 121.3(3) . . ?
C12 C13 H13 119.3 . . ?
C14 C13 H13 119.3 . . ?
C13 C14 C9 119.5(3) . . ?
C13 C14 S1 116.5(2) . . ?
C9 C14 S1 124.0(2) . . ?
C16' C15 N3 100.5(8) . . ?
C16' C15 C16 34.6(10) . . ?
N3 C15 C16 103.2(3) . . ?
C16' C15 H15A 139.7 . . ?
N3 C15 H15A 111.1 . . ?
C16 C15 H15A 111.1 . . ?
C16' C15 H15B 80.6 . . ?
N3 C15 H15B 111.1 . . ?
C16 C15 H15B 111.1 . . ?
H15A C15 H15B 109.1 . . ?
C17 C16 C15 105.6(3) . . ?
C17 C16 H16C 110.6 . . ?
C15 C16 H16C 110.6 . . ?
C17 C16 H16D 110.6 . . ?
C15 C16 H16D 110.6 . . ?
H16C C16 H16D 108.7 . . ?
C15 C16' C17 109.3(12) . . ?
C15 C16' H16E 109.8 . . ?
C17 C16' H16E 109.8 . . ?
C15 C16' H16F 109.8 . . ?
C17 C16' H16F 109.8 . . ?
H16E C16' H16F 108.3 . . ?
C16 C17 C18 103.7(3) . . ?
C16 C17 C16' 33.4(8) . . ?
C18 C17 C16' 103.9(8) . . ?
C16 C17 H17A 111.0 . . ?
C18 C17 H17A 111.0 . . ?
C16' C17 H17A 136.5 . . ?
C16 C17 H17B 111.0 . . ?
C18 C17 H17B 111.0 . . ?
C16' C17 H17B 80.4 . . ?
H17A C17 H17B 109.0 . . ?
N3 C18 C19 111.9(2) . . ?
N3 C18 C17 102.2(2) . . ?
C19 C18 C17 112.5(2) . . ?
N3 C18 H18 110.0 . . ?
C19 C18 H18 110.0 . . ?
C17 C18 H18 110.0 . . ?
O5 C19 O6 124.9(3) . . ?
O5 C19 C18 124.8(3) . . ?
O6 C19 C18 110.2(2) . . ?
C1 C20 H20A 109.5 . . ?
C1 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C1 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O4A S1A O3A 117.57(14) . . ?
O4A S1A N3A 107.06(13) . . ?
O3A S1A N3A 111.77(14) . . ?
O4A S1A C14A 109.36(14) . . ?
O3A S1A C14A 107.34(11) . . ?
N3A S1A C14A 102.72(14) . . ?
C19A O6A H6P 109.5 . . ?
C1A N1A C2A 129.7(2) . . ?
C1A N1A H1A 115.2 . . ?
C2A N1A H1A 115.2 . . ?
C8A N2A C9A 128.4(2) . . ?
C8A N2A H2A 115.8 . . ?
C9A N2A H2A 115.8 . . ?
C18A N3A C15A 111.1(3) . . ?
C18A N3A S1A 120.7(2) . . ?
C15A N3A S1A 119.4(2) . . ?
O1A C1A N1A 123.9(3) . . ?
O1A C1A C20A 121.5(3) . . ?
N1A C1A C20A 114.5(3) . . ?
C3A C2A C7A 119.9(2) . . ?
C3A C2A N1A 121.3(3) . . ?
C7A C2A N1A 118.8(2) . . ?
C4A C3A C2A 120.7(3) . . ?
C4A C3A H3A 119.6 . . ?
C2A C3A H3A 119.6 . . ?
C5A C4A C3A 120.0(3) . . ?
C5A C4A H4A 120.0 . . ?
C3A C4A H4A 120.0 . . ?
C4A C5A C6A 119.8(3) . . ?
C4A C5A H5A 120.1 . . ?
C6A C5A H5A 120.1 . . ?
C5A C6A C7A 121.6(3) . . ?
C5A C6A H6A 119.2 . . ?
C7A C6A H6A 119.2 . . ?
C6A C7A C2A 118.0(2) . . ?
C6A C7A C8A 121.2(2) . . ?
C2A C7A C8A 120.9(2) . . ?
O2A C8A N2A 121.9(3) . . ?
O2A C8A C7A 122.8(3) . . ?
N2A C8A C7A 115.2(2) . . ?
C10A C9A C14A 117.6(2) . . ?
C10A C9A N2A 122.7(2) . . ?
C14A C9A N2A 119.8(2) . . ?
C11A C10A C9A 121.2(3) . . ?
C11A C10A H10A 119.4 . . ?
C9A C10A H10A 119.4 . . ?
C10A C11A C12A 120.8(3) . . ?
C10A C11A H11A 119.6 . . ?
C12A C11A H11A 119.6 . . ?
C13A C12A C11A 119.2(3) . . ?
C13A C12A H12A 120.4 . . ?
C11A C12A H12A 120.4 . . ?
C12A C13A C14A 120.4(3) . . ?
C12A C13A H13A 119.8 . . ?
C14A C13A H13A 119.8 . . ?
C13A C14A C9A 120.8(3) . . ?
C13A C14A S1A 115.5(2) . . ?
C9A C14A S1A 123.6(2) . . ?
C16A C15A N3A 103.9(5) . . ?
C16A C15A C16" 39.9(4) . . ?
N3A C15A C16" 99.1(4) . . ?
C16A C15A H15C 111.0 . . ?
N3A C15A H15C 111.0 . . ?
C16" C15A H15C 144.0 . . ?
C16A C15A H15D 111.0 . . ?
N3A C15A H15D 111.0 . . ?
C16" C15A H15D 76.5 . . ?
H15C C15A H15D 109.0 . . ?
C15A C16A C17A 105.6(6) . . ?
C15A C16A H16A 110.6 . . ?
C17A C16A H16A 110.6 . . ?
C15A C16A H16B 110.6 . . ?
C17A C16A H16B 110.6 . . ?
H16A C16A H16B 108.7 . . ?
C17A C16" C15A 106.5(4) . . ?
C16" C17A C18A 102.8(4) . . ?
C16" C17A C16A 38.8(4) . . ?
C18A C17A C16A 103.6(4) . . ?
C16" C17A H17C 140.4 . . ?
C18A C17A H17C 111.0 . . ?
C16A C17A H17C 111.0 . . ?
C16" C17A H17D 75.7 . . ?
C18A C17A H17D 111.0 . . ?
C16A C17A H17D 111.0 . . ?
H17C C17A H17D 109.0 . . ?
N3A C18A C19A 111.5(2) . . ?
N3A C18A C17A 104.0(3) . . ?
C19A C18A C17A 110.1(3) . . ?
N3A C18A H18A 110.4 . . ?
C19A C18A H18A 110.4 . . ?
C17A C18A H18A 110.4 . . ?
O5A C19A O6A 123.8(3) . . ?
O5A C19A C18A 126.1(3) . . ?
O6A C19A C18A 110.1(2) . . ?
C1A C20A H20D 109.5 . . ?
C1A C20A H20E 109.5 . . ?
H20D C20A H20E 109.5 . . ?
C1A C20A H20F 109.5 . . ?
H20D C20A H20F 109.5 . . ?
H20E C20A H20F 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
O3 S1 N3 C18 -141.0(2) . . . . ?
O4 S1 N3 C18 -11.8(2) . . . . ?
C14 S1 N3 C18 104.6(2) . . . . ?
O3 S1 N3 C15 29.6(3) . . . . ?
O4 S1 N3 C15 158.8(2) . . . . ?
C14 S1 N3 C15 -84.7(3) . . . . ?
C2 N1 C1 O1 5.3(5) . . . . ?
C2 N1 C1 C20 -175.7(3) . . . . ?
C1 N1 C2 C3 -10.7(5) . . . . ?
C1 N1 C2 C7 168.6(3) . . . . ?
N1 C2 C3 C4 178.6(3) . . . . ?
C7 C2 C3 C4 -0.7(5) . . . . ?
C2 C3 C4 C5 1.8(5) . . . . ?
C3 C4 C5 C6 -1.3(5) . . . . ?
C4 C5 C6 C7 -0.4(5) . . . . ?
C5 C6 C7 C2 1.4(5) . . . . ?
C5 C6 C7 C8 -178.9(3) . . . . ?
C3 C2 C7 C6 -0.9(4) . . . . ?
N1 C2 C7 C6 179.8(3) . . . . ?
C3 C2 C7 C8 179.4(3) . . . . ?
N1 C2 C7 C8 0.1(4) . . . . ?
C9 N2 C8 O2 3.6(5) . . . . ?
C9 N2 C8 C7 -177.0(3) . . . . ?
C6 C7 C8 O2 -164.7(3) . . . . ?
C2 C7 C8 O2 14.9(4) . . . . ?
C6 C7 C8 N2 15.9(4) . . . . ?
C2 C7 C8 N2 -164.5(2) . . . . ?
C8 N2 C9 C10 -20.0(4) . . . . ?
C8 N2 C9 C14 162.5(3) . . . . ?
C14 C9 C10 C11 0.5(4) . . . . ?
N2 C9 C10 C11 -177.1(3) . . . . ?
C9 C10 C11 C12 0.0(5) . . . . ?
C10 C11 C12 C13 0.0(5) . . . . ?
C11 C12 C13 C14 -0.6(5) . . . . ?
C12 C13 C14 C9 1.2(4) . . . . ?
C12 C13 C14 S1 -177.7(2) . . . . ?
C10 C9 C14 C13 -1.0(4) . . . . ?
N2 C9 C14 C13 176.6(3) . . . . ?
C10 C9 C14 S1 177.8(2) . . . . ?
N2 C9 C14 S1 -4.6(3) . . . . ?
O3 S1 C14 C13 -24.9(3) . . . . ?
O4 S1 C14 C13 -154.0(2) . . . . ?
N3 S1 C14 C13 89.9(2) . . . . ?
O3 S1 C14 C9 156.3(2) . . . . ?
O4 S1 C14 C9 27.1(3) . . . . ?
N3 S1 C14 C9 -88.9(2) . . . . ?
C18 N3 C15 C16' 33.3(11) . . . . ?
S1 N3 C15 C16' -138.4(11) . . . . ?
C18 N3 C15 C16 -1.9(4) . . . . ?
S1 N3 C15 C16 -173.7(3) . . . . ?
C16' C15 C16 C17 -66.1(15) . . . . ?
N3 C15 C16 C17 23.3(4) . . . . ?
N3 C15 C16' C17 -32.8(15) . . . . ?
C16 C15 C16' C17 65.3(16) . . . . ?
C15 C16 C17 C18 -35.5(4) . . . . ?
C15 C16 C17 C16' 59.2(15) . . . . ?
C15 C16' C17 C16 -71.2(14) . . . . ?
C15 C16' C17 C18 22.6(16) . . . . ?
C15 N3 C18 C19 101.1(3) . . . . ?
S1 N3 C18 C19 -87.4(3) . . . . ?
C15 N3 C18 C17 -19.5(3) . . . . ?
S1 N3 C18 C17 152.0(2) . . . . ?
C16 C17 C18 N3 33.0(3) . . . . ?
C16' C17 C18 N3 -1.4(9) . . . . ?
C16 C17 C18 C19 -87.2(3) . . . . ?
C16' C17 C18 C19 -121.6(9) . . . . ?
N3 C18 C19 O5 -8.2(4) . . . . ?
C17 C18 C19 O5 106.3(3) . . . . ?
N3 C18 C19 O6 172.8(2) . . . . ?
C17 C18 C19 O6 -72.7(3) . . . . ?
O4A S1A N3A C18A 30.4(3) . . . . ?
O3A S1A N3A C18A -99.7(3) . . . . ?
C14A S1A N3A C18A 145.6(2) . . . . ?
O4A S1A N3A C15A 175.0(3) . . . . ?
O3A S1A N3A C15A 44.9(3) . . . . ?
C14A S1A N3A C15A -69.9(3) . . . . ?
C2A N1A C1A O1A 1.2(5) . . . . ?
C2A N1A C1A C20A -179.6(3) . . . . ?
C1A N1A C2A C3A 11.1(5) . . . . ?
C1A N1A C2A C7A -170.3(3) . . . . ?
C7A C2A C3A C4A 1.2(5) . . . . ?
N1A C2A C3A C4A 179.8(3) . . . . ?
C2A C3A C4A C5A -2.2(5) . . . . ?
C3A C4A C5A C6A 1.7(5) . . . . ?
C4A C5A C6A C7A -0.3(5) . . . . ?
C5A C6A C7A C2A -0.7(5) . . . . ?
C5A C6A C7A C8A -179.6(3) . . . . ?
C3A C2A C7A C6A 0.2(4) . . . . ?
N1A C2A C7A C6A -178.4(3) . . . . ?
C3A C2A C7A C8A 179.1(3) . . . . ?
N1A C2A C7A C8A 0.5(4) . . . . ?
C9A N2A C8A O2A -7.8(4) . . . . ?
C9A N2A C8A C7A 170.7(3) . . . . ?
C6A C7A C8A O2A 161.3(3) . . . . ?
C2A C7A C8A O2A -17.6(4) . . . . ?
C6A C7A C8A N2A -17.3(4) . . . . ?
C2A C7A C8A N2A 163.8(3) . . . . ?
C8A N2A C9A C10A 30.2(4) . . . . ?
C8A N2A C9A C14A -151.4(3) . . . . ?
C14A C9A C10A C11A -1.1(4) . . . . ?
N2A C9A C10A C11A 177.3(3) . . . . ?
C9A C10A C11A C12A 0.0(5) . . . . ?
C10A C11A C12A C13A 0.7(5) . . . . ?
C11A C12A C13A C14A -0.2(5) . . . . ?
C12A C13A C14A C9A -0.9(4) . . . . ?
C12A C13A C14A S1A 176.8(3) . . . . ?
C10A C9A C14A C13A 1.6(4) . . . . ?
N2A C9A C14A C13A -176.9(3) . . . . ?
C10A C9A C14A S1A -176.0(2) . . . . ?
N2A C9A C14A S1A 5.5(4) . . . . ?
O4A S1A C14A C13A 23.2(3) . . . . ?
O3A S1A C14A C13A 151.8(2) . . . . ?
N3A S1A C14A C13A -90.3(2) . . . . ?
O4A S1A C14A C9A -159.1(2) . . . . ?
O3A S1A C14A C9A -30.5(3) . . . . ?
N3A S1A C14A C9A 87.4(2) . . . . ?
C18A N3A C15A C16A 33.1(6) . . . . ?
S1A N3A C15A C16A -114.6(5) . . . . ?
C18A N3A C15A C16" -7.4(4) . . . . ?
S1A N3A C15A C16" -155.0(3) . . . . ?
N3A C15A C16A C17A -33.5(7) . . . . ?
C16" C15A C16A C17A 54.0(6) . . . . ?
C16A C15A C16" C17A -70.2(7) . . . . ?
N3A C15A C16" C17A 30.7(5) . . . . ?
C15A C16" C17A C18A -41.3(5) . . . . ?
C15A C16" C17A C16A 54.6(6) . . . . ?
C15A C16A C17A C16" -69.0(7) . . . . ?
C15A C16A C17A C18A 24.6(7) . . . . ?
C15A N3A C18A C19A 102.5(3) . . . . ?
S1A N3A C18A C19A -110.2(3) . . . . ?
C15A N3A C18A C17A -16.1(4) . . . . ?
S1A N3A C18A C17A 131.2(3) . . . . ?
C16" C17A C18A N3A 35.6(4) . . . . ?
C16A C17A C18A N3A -4.3(5) . . . . ?
C16" C17A C18A C19A -83.9(4) . . . . ?
C16A C17A C18A C19A -123.8(4) . . . . ?
N3A C18A C19A O5A -14.1(5) . . . . ?
C17A C18A C19A O5A 100.8(4) . . . . ?
N3A C18A C19A O6A 168.4(3) . . . . ?
C17A C18A C19A O6A -76.6(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.244
_refine_diff_density_min         -0.274
_refine_diff_density_rms         0.040


