# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_compound15
_database_code_depnum_ccdc_archive 'CCDC 1439164'
_audit_update_record             
;
2015-11-27 deposited with the CCDC.
2015-12-24 downloaded from the CCDC.
;
# data for huy_1480_sado41

_audit_creation_method           'manual editing of SHELXL-2014 template'

# CHEMICAL DATA 

_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C20 H26 N2 O6 S'
_chemical_formula_sum            'C20 H26 N2 O6 S'
_chemical_formula_weight         422.49

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0032 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 0.0032 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0058 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1202 0.1179 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

# Crystal Data

_space_group_crystal_system      orthorhombic
_space_group_IT_number           18
_space_group_name_H-M_alt        'P 21 21 2'
_space_group_name_Hall           'P 2 2ab'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   14.0216(5)
_cell_length_b                   21.3117(8)
_cell_length_c                   6.4976(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1941.64(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9987
_cell_measurement_theta_min      3.474
_cell_measurement_theta_max      30.805

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.445
_exptl_crystal_F_000             896
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.190
_shelx_estimated_absorpt_T_min   0.972
_shelx_estimated_absorpt_T_max   0.981
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4399
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   'SADABS v2012/1 (Apex2, Bruker AXS)'

_exptl_special_details           
; A clear colorless plate-like crystal of C₂₀H₂₆N₂O₆S₁, coated
  with oil (Paratone 8277, Exxon), was collected onto the aperture of a 
  mounted MicromountTM (diameter of the aperture: 100 microns; MiTeGen - 
  Microtechnologies for Structural Genomics; USA) and quickly transferred
  to the cold stream of the Oxford cryo-jet. The mounted MicromountTM 
  had previously been inserted into reusable magnetic goniometer base
  (B3S-R, MiTeGen - Microtechnologies for Structural Genomics; USA).
  Intensity data were collected at 173 K using the beamline 08B1-1 
  (CMCF-BM; Canadian Light Source) equipped with a ACCEL MD2 micro-
  diffractometer fitted with mini-Kappa goniometer head and a 
  300 mm 16 K Rayonix MX300 HE CCD detector. The wavelength was set to
  0.68879 Å and the distance between the detector and the crystal to
  150 mm. The initial screening and data collection was performed with
  the Macromolecular Crystallography Data Collector (MXDC) graphical user
  interface. A series of data frames at 1° increments of ω were collected.
  The frames were integrated with the Bruker SAINT software package 
  using a narrow-frame algorithm. The integrated intensity data were merged
  and corrected for absorption using SADABS (6, 1 harmonics). 
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.68879
_diffrn_radiation_source         'Beamline 08B1-1 at the CLS'
_diffrn_radiation_monochromator  'double crystal Si(111)'
_diffrn_measurement_device_type  
;
300mm 16K Rayonix MX300 HE CCD detector with
an ACCEL MD2 microdiffractometer
;
_diffrn_measurement_method       'CCD rotation images, ω scans'
_diffrn_detector_area_resol_mean 13.8
_diffrn_reflns_number            59723
_diffrn_reflns_av_unetI/netI     0.0274
_diffrn_reflns_av_R_equivalents  0.0565
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         1.685
_diffrn_reflns_theta_max         30.854
_diffrn_reflns_theta_full        24.411
_diffrn_measured_fraction_theta_max 0.898
_diffrn_measured_fraction_theta_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.898
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.900
_diffrn_reflns_point_group_measured_fraction_full 0.989
_reflns_number_total             5949
_reflns_number_gt                5880
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.771
_reflns_Friedel_fraction_max     0.903
_reflns_Friedel_fraction_full    0.993

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.

 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.

 The non-hydrogen atoms were refined anisotropically. Hydrogen atoms of 
 the phenyl, CH- and CH₃-groups were included at geometrically 
 idealized positions (C-H bond distances 0.95/0.99/0.98 Å) and were not
 refined. The isotropic thermal parameters of these hydrogen atoms were 
 fixed at 1.2 (phenyl and CH-groups) and 1.5 times (CH₃-groups) that of
 the preceding carbon or nitrogen atom, respectively.
 The hydrogen atom [labelled as H(1')] attached to the carbon atoms C(1') 
 was located in the Fourier difference map. Its atomic coordinates and
 isotropic displacement parameter were allowed to refine.
;

_computing_data_collection       
; MXDC, Macromolecular Crystallography Data Collector (Canadian
  Light Source, 2007)
;
_computing_cell_refinement       
; Saint V8.30A and SADABS V2012/1 (Apex2, v2013.10-0; Bruker AXS)
;
_computing_data_reduction        
; Saint V8.30A and SADABS V2012/1 (Apex2, v2013.10-0; Bruker AXS
;
_computing_structure_solution    
; SHELXS-2014 (Sheldrick, 2014)
;
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    
; XP (SHELXTL-NT v6.14, Bruker AXS)
;
_computing_publication_material  'enCIFer (v1.5.1), CCDC 2014'

# REFINEMENT DATA

_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0677P)²+0.9502P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.18(8)
_chemical_absolute_configuration .
_refine_ls_number_reflns         5949
_refine_ls_number_parameters     272
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0415
_refine_ls_R_factor_gt           0.0409
_refine_ls_wR_factor_ref         0.1121
_refine_ls_wR_factor_gt          0.1103
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_restrained_S_all      1.077
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.29408(3) 0.26268(2) 0.84038(7) 0.01400(11) Uani 1 1 d . . . . .
O1 O 0.17783(10) 0.35798(7) 0.8972(2) 0.0126(3) Uani 1 1 d . . . . .
O2 O 0.20270(10) 0.21156(6) 1.1664(2) 0.0129(3) Uani 1 1 d . . . . .
O3 O 0.05881(12) 0.13439(7) 1.3602(3) 0.0204(3) Uani 1 1 d . . . . .
O4 O 0.04160(11) 0.28470(7) 1.5422(2) 0.0158(3) Uani 1 1 d . . . . .
O5 O 0.00496(10) 0.35848(7) 1.1790(2) 0.0158(3) Uani 1 1 d . . . . .
O6 O 0.38092(11) 0.38701(7) 0.2051(2) 0.0168(3) Uani 1 1 d . . . . .
N1 N 0.17048(14) 0.51901(9) 0.5391(3) 0.0175(3) Uani 1 1 d . . . . .
N10 N 0.27944(12) 0.36603(8) 0.6114(3) 0.0143(3) Uani 1 1 d . . . . .
C1' C 0.23046(13) 0.26926(9) 1.0824(3) 0.0109(3) Uani 1 1 d . . . . .
H1' H 0.268(2) 0.2927(14) 1.172(5) 0.016(7) Uiso 1 1 d . . . . .
C2 C 0.18255(15) 0.46487(10) 0.6511(3) 0.0170(4) Uani 1 1 d . . . . .
H2 H 0.1523 0.4561 0.7787 0.020 Uiso 1 1 calc R U . . .
C2' C 0.14324(13) 0.30695(9) 1.0227(3) 0.0111(3) Uani 1 1 d . . . . .
H2' H 0.0994 0.2801 0.9391 0.013 Uiso 1 1 calc R U . . .
C3 C 0.24500(14) 0.42520(9) 0.5516(3) 0.0136(3) Uani 1 1 d . . . . .
C3' C 0.09269(13) 0.32746(9) 1.2177(3) 0.0115(3) Uani 1 1 d . . . . .
H3' H 0.1355 0.3553 1.3001 0.014 Uiso 1 1 calc R U . . .
C3A C 0.27390(13) 0.45748(9) 0.3655(3) 0.0130(3) Uani 1 1 d . . . . .
C4 C 0.33664(14) 0.44388(10) 0.2015(3) 0.0142(3) Uani 1 1 d . . . . .
C4' C 0.07062(13) 0.26751(8) 1.3397(3) 0.0108(3) Uani 1 1 d . . . . .
H4' H 0.0181 0.2438 1.2704 0.013 Uiso 1 1 calc R U . . .
C5 C 0.34956(16) 0.48850(11) 0.0478(3) 0.0180(4) Uani 1 1 d . . . . .
H5 H 0.3919 0.4799 -0.0627 0.022 Uiso 1 1 calc R U . . .
C5' C 0.15872(13) 0.22488(8) 1.3625(3) 0.0121(3) Uani 1 1 d . . . . .
H5' H 0.2065 0.2472 1.4504 0.014 Uiso 1 1 calc R U . . .
C6 C 0.30073(16) 0.54620(11) 0.0537(3) 0.0195(4) Uani 1 1 d . . . . .
H6 H 0.3113 0.5758 -0.0533 0.023 Uiso 1 1 calc R U . . .
C6' C 0.13572(14) 0.16288(9) 1.4632(3) 0.0149(3) Uani 1 1 d . . . . .
H6'A H 0.1922 0.1351 1.4579 0.018 Uiso 1 1 calc R U . . .
H6'B H 0.1189 0.1697 1.6095 0.018 Uiso 1 1 calc R U . . .
C7 C 0.23833(15) 0.56115(10) 0.2089(3) 0.0170(4) Uani 1 1 d . . . . .
H7 H 0.2052 0.6000 0.2113 0.020 Uiso 1 1 calc R U . . .
C7' C 0.01704(17) 0.42417(11) 1.1494(5) 0.0262(5) Uani 1 1 d . . . . .
H7'A H -0.0455 0.4441 1.1338 0.039 Uiso 1 1 calc R U . . .
H7'B H 0.0551 0.4315 1.0252 0.039 Uiso 1 1 calc R U . . .
H7'C H 0.0499 0.4421 1.2688 0.039 Uiso 1 1 calc R U . . .
C7A C 0.22587(14) 0.51583(9) 0.3648(3) 0.0143(3) Uani 1 1 d . . . . .
C8 C 0.11505(18) 0.57240(11) 0.6086(4) 0.0225(4) Uani 1 1 d . . . . .
H8A H 0.1014 0.6000 0.4916 0.034 Uiso 1 1 calc R U . . .
H8B H 0.1513 0.5956 0.7126 0.034 Uiso 1 1 calc R U . . .
H8C H 0.0550 0.5577 0.6686 0.034 Uiso 1 1 calc R U . . .
C8' C -0.05196(15) 0.26456(11) 1.5950(3) 0.0190(4) Uani 1 1 d . . . . .
H8'A H -0.0642 0.2738 1.7403 0.029 Uiso 1 1 calc R U . . .
H8'B H -0.0575 0.2193 1.5716 0.029 Uiso 1 1 calc R U . . .
H8'C H -0.0986 0.2867 1.5094 0.029 Uiso 1 1 calc R U . . .
C9 C 0.45248(16) 0.37656(11) 0.0517(3) 0.0192(4) Uani 1 1 d . . . . .
H9A H 0.4845 0.3365 0.0784 0.029 Uiso 1 1 calc R U . . .
H9B H 0.4993 0.4107 0.0563 0.029 Uiso 1 1 calc R U . . .
H9C H 0.4226 0.3754 -0.0846 0.029 Uiso 1 1 calc R U . . .
C9' C 0.04183(18) 0.07282(10) 1.4351(4) 0.0200(4) Uani 1 1 d . . . . .
H9'A H -0.0182 0.0570 1.3781 0.030 Uiso 1 1 calc R U . . .
H9'B H 0.0377 0.0737 1.5856 0.030 Uiso 1 1 calc R U . . .
H9'C H 0.0943 0.0452 1.3931 0.030 Uiso 1 1 calc R U . . .
C11 C 0.24729(14) 0.33700(9) 0.7664(3) 0.0126(3) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C11 1.780(2) . ?
S1 C1' 1.8131(19) . ?
O1 C11 1.368(2) . ?
O1 C2' 1.443(2) . ?
O2 C1' 1.400(2) . ?
O2 C5' 1.444(2) . ?
O3 C6' 1.407(2) . ?
O3 C9' 1.420(2) . ?
O4 C8' 1.422(3) . ?
O4 C4' 1.425(2) . ?
O5 C3' 1.419(2) . ?
O5 C7' 1.423(3) . ?
O6 C4 1.362(3) . ?
O6 C9 1.432(3) . ?
N1 C7A 1.375(3) . ?
N1 C2 1.375(3) . ?
N1 C8 1.450(3) . ?
N10 C11 1.265(2) . ?
N10 C3 1.405(3) . ?
C1' C2' 1.514(3) . ?
C1' H1' 0.93(3) . ?
C2 C3 1.378(3) . ?
C2 H2 0.9500 . ?
C2' C3' 1.516(3) . ?
C2' H2' 1.0000 . ?
C3 C3A 1.449(3) . ?
C3' C4' 1.535(3) . ?
C3' H3' 1.0000 . ?
C3A C4 1.412(3) . ?
C3A C7A 1.414(3) . ?
C4 C5 1.391(3) . ?
C4' C5' 1.541(3) . ?
C4' H4' 1.0000 . ?
C5 C6 1.408(3) . ?
C5 H5 0.9500 . ?
C5' C6' 1.509(3) . ?
C5' H5' 1.0000 . ?
C6 C7 1.373(3) . ?
C6 H6 0.9500 . ?
C6' H6'A 0.9900 . ?
C6' H6'B 0.9900 . ?
C7 C7A 1.410(3) . ?
C7 H7 0.9500 . ?
C7' H7'A 0.9800 . ?
C7' H7'B 0.9800 . ?
C7' H7'C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C8' H8'A 0.9800 . ?
C8' H8'B 0.9800 . ?
C8' H8'C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C9' H9'A 0.9800 . ?
C9' H9'B 0.9800 . ?
C9' H9'C 0.9800 . ?

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 S1 C1' 89.09(9) . . ?
C11 O1 C2' 110.11(15) . . ?
C1' O2 C5' 106.86(14) . . ?
C6' O3 C9' 111.36(16) . . ?
C8' O4 C4' 114.11(15) . . ?
C3' O5 C7' 112.27(16) . . ?
C4 O6 C9 116.46(16) . . ?
C7A N1 C2 108.98(18) . . ?
C7A N1 C8 126.73(18) . . ?
C2 N1 C8 124.02(19) . . ?
C11 N10 C3 122.45(18) . . ?
O2 C1' C2' 109.95(15) . . ?
O2 C1' S1 114.00(13) . . ?
C2' C1' S1 102.49(12) . . ?
O2 C1' H1' 113(2) . . ?
C2' C1' H1' 109.6(18) . . ?
S1 C1' H1' 108(2) . . ?
N1 C2 C3 110.14(18) . . ?
N1 C2 H2 124.9 . . ?
C3 C2 H2 124.9 . . ?
O1 C2' C1' 105.85(15) . . ?
O1 C2' C3' 114.32(15) . . ?
C1' C2' C3' 108.45(15) . . ?
O1 C2' H2' 109.4 . . ?
C1' C2' H2' 109.4 . . ?
C3' C2' H2' 109.4 . . ?
C2 C3 N10 129.72(18) . . ?
C2 C3 C3A 106.15(18) . . ?
N10 C3 C3A 124.10(18) . . ?
O5 C3' C2' 113.07(15) . . ?
O5 C3' C4' 107.71(14) . . ?
C2' C3' C4' 106.63(15) . . ?
O5 C3' H3' 109.8 . . ?
C2' C3' H3' 109.8 . . ?
C4' C3' H3' 109.8 . . ?
C4 C3A C7A 118.35(18) . . ?
C4 C3A C3 134.96(19) . . ?
C7A C3A C3 106.67(17) . . ?
O6 C4 C5 124.18(19) . . ?
O6 C4 C3A 116.97(18) . . ?
C5 C4 C3A 118.85(19) . . ?
O4 C4' C3' 108.69(14) . . ?
O4 C4' C5' 106.98(14) . . ?
C3' C4' C5' 112.25(15) . . ?
O4 C4' H4' 109.6 . . ?
C3' C4' H4' 109.6 . . ?
C5' C4' H4' 109.6 . . ?
C4 C5 C6 121.0(2) . . ?
C4 C5 H5 119.5 . . ?
C6 C5 H5 119.5 . . ?
O2 C5' C6' 107.57(15) . . ?
O2 C5' C4' 111.93(15) . . ?
C6' C5' C4' 112.74(15) . . ?
O2 C5' H5' 108.1 . . ?
C6' C5' H5' 108.1 . . ?
C4' C5' H5' 108.1 . . ?
C7 C6 C5 122.17(19) . . ?
C7 C6 H6 118.9 . . ?
C5 C6 H6 118.9 . . ?
O3 C6' C5' 109.58(16) . . ?
O3 C6' H6'A 109.8 . . ?
C5' C6' H6'A 109.8 . . ?
O3 C6' H6'B 109.8 . . ?
C5' C6' H6'B 109.8 . . ?
H6'A C6' H6'B 108.2 . . ?
C6 C7 C7A 116.6(2) . . ?
C6 C7 H7 121.7 . . ?
C7A C7 H7 121.7 . . ?
O5 C7' H7'A 109.5 . . ?
O5 C7' H7'B 109.5 . . ?
H7'A C7' H7'B 109.5 . . ?
O5 C7' H7'C 109.5 . . ?
H7'A C7' H7'C 109.5 . . ?
H7'B C7' H7'C 109.5 . . ?
N1 C7A C7 128.88(19) . . ?
N1 C7A C3A 108.05(17) . . ?
C7 C7A C3A 123.05(19) . . ?
N1 C8 H8A 109.5 . . ?
N1 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
N1 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O4 C8' H8'A 109.5 . . ?
O4 C8' H8'B 109.5 . . ?
H8'A C8' H8'B 109.5 . . ?
O4 C8' H8'C 109.5 . . ?
H8'A C8' H8'C 109.5 . . ?
H8'B C8' H8'C 109.5 . . ?
O6 C9 H9A 109.5 . . ?
O6 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
O6 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
O3 C9' H9'A 109.5 . . ?
O3 C9' H9'B 109.5 . . ?
H9'A C9' H9'B 109.5 . . ?
O3 C9' H9'C 109.5 . . ?
H9'A C9' H9'C 109.5 . . ?
H9'B C9' H9'C 109.5 . . ?
N10 C11 O1 126.06(18) . . ?
N10 C11 S1 121.25(16) . . ?
O1 C11 S1 112.67(13) . . ?

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
C5' O2 C1' C2' -69.02(17) . . . . ?
C5' O2 C1' S1 176.55(12) . . . . ?
C11 S1 C1' O2 149.91(14) . . . . ?
C11 S1 C1' C2' 31.15(13) . . . . ?
C7A N1 C2 C3 -0.6(2) . . . . ?
C8 N1 C2 C3 -175.1(2) . . . . ?
C11 O1 C2' C1' 40.84(19) . . . . ?
C11 O1 C2' C3' 160.14(16) . . . . ?
O2 C1' C2' O1 -167.28(14) . . . . ?
S1 C1' C2' O1 -45.70(16) . . . . ?
O2 C1' C2' C3' 69.62(18) . . . . ?
S1 C1' C2' C3' -168.80(12) . . . . ?
N1 C2 C3 N10 178.44(19) . . . . ?
N1 C2 C3 C3A 0.4(2) . . . . ?
C11 N10 C3 C2 7.9(3) . . . . ?
C11 N10 C3 C3A -174.39(19) . . . . ?
C7' O5 C3' C2' -87.7(2) . . . . ?
C7' O5 C3' C4' 154.71(18) . . . . ?
O1 C2' C3' O5 67.5(2) . . . . ?
C1' C2' C3' O5 -174.69(15) . . . . ?
O1 C2' C3' C4' -174.33(14) . . . . ?
C1' C2' C3' C4' -56.50(18) . . . . ?
C2 C3 C3A C4 178.4(2) . . . . ?
N10 C3 C3A C4 0.2(3) . . . . ?
C2 C3 C3A C7A 0.0(2) . . . . ?
N10 C3 C3A C7A -178.21(18) . . . . ?
C9 O6 C4 C5 7.0(3) . . . . ?
C9 O6 C4 C3A -173.01(17) . . . . ?
C7A C3A C4 O6 -179.21(17) . . . . ?
C3 C3A C4 O6 2.5(3) . . . . ?
C7A C3A C4 C5 0.8(3) . . . . ?
C3 C3A C4 C5 -177.5(2) . . . . ?
C8' O4 C4' C3' 119.89(18) . . . . ?
C8' O4 C4' C5' -118.69(17) . . . . ?
O5 C3' C4' O4 -70.47(18) . . . . ?
C2' C3' C4' O4 167.89(14) . . . . ?
O5 C3' C4' C5' 171.40(15) . . . . ?
C2' C3' C4' C5' 49.76(19) . . . . ?
O6 C4 C5 C6 179.56(19) . . . . ?
C3A C4 C5 C6 -0.4(3) . . . . ?
C1' O2 C5' C6' -175.39(15) . . . . ?
C1' O2 C5' C4' 60.24(18) . . . . ?
O4 C4' C5' O2 -171.87(14) . . . . ?
C3' C4' C5' O2 -52.72(19) . . . . ?
O4 C4' C5' C6' 66.69(19) . . . . ?
C3' C4' C5' C6' -174.16(15) . . . . ?
C4 C5 C6 C7 -0.3(3) . . . . ?
C9' O3 C6' C5' 173.35(17) . . . . ?
O2 C5' C6' O3 -71.92(19) . . . . ?
C4' C5' C6' O3 52.0(2) . . . . ?
C5 C6 C7 C7A 0.5(3) . . . . ?
C2 N1 C7A C7 -177.9(2) . . . . ?
C8 N1 C7A C7 -3.6(4) . . . . ?
C2 N1 C7A C3A 0.6(2) . . . . ?
C8 N1 C7A C3A 174.9(2) . . . . ?
C6 C7 C7A N1 178.1(2) . . . . ?
C6 C7 C7A C3A -0.2(3) . . . . ?
C4 C3A C7A N1 -179.09(17) . . . . ?
C3 C3A C7A N1 -0.3(2) . . . . ?
C4 C3A C7A C7 -0.5(3) . . . . ?
C3 C3A C7A C7 178.25(18) . . . . ?
C3 N10 C11 O1 -1.0(3) . . . . ?
C3 N10 C11 S1 -178.87(14) . . . . ?
C2' O1 C11 N10 165.69(19) . . . . ?
C2' O1 C11 S1 -16.30(19) . . . . ?
C1' S1 C11 N10 168.01(17) . . . . ?
C1' S1 C11 O1 -10.11(14) . . . . ?

_refine_diff_density_max         0.781
_refine_diff_density_min         -0.524
_refine_diff_density_rms         0.074

_shelxl_version_number           2014-3

