# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 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_271
_database_code_depnum_ccdc_archive 'CCDC 1047798'
_audit_update_record             
;
2015-02-05 deposited with the CCDC.
2015-02-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        QM-1
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C15 H13 N O5 S'
_chemical_formula_sum            'C15 H13 N O5 S'
_chemical_formula_weight         319.32
_chemical_absolute_configuration ad

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           trigonal
_symmetry_space_group_name_H-M   'P 32'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z+2/3'
'-x+y, -x, z+1/3'

_cell_length_a                   10.3879(15)
_cell_length_b                   10.3879(15)
_cell_length_c                   24.218(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     2263.2(6)
_cell_formula_units_Z            6
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9936
_cell_measurement_theta_min      4.92
_cell_measurement_theta_max      66.88

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.406
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             996
_exptl_absorpt_coefficient_mu    2.126
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5198
_exptl_absorpt_correction_T_max  0.7529
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\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         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            13604
_diffrn_reflns_av_R_equivalents  0.0283
_diffrn_reflns_av_sigmaI/netI    0.0476
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         4.92
_diffrn_reflns_theta_max         67.23
_reflns_number_total             5193
_reflns_number_gt                5149
_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'
_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)+(0.0372P)²+0.3665P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0056(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.069(13)
_refine_ls_number_reflns         5193
_refine_ls_number_parameters     398
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0328
_refine_ls_R_factor_gt           0.0326
_refine_ls_wR_factor_ref         0.0875
_refine_ls_wR_factor_gt          0.0873
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_restrained_S_all      1.094
_refine_ls_shift/su_max          0.058
_refine_ls_shift/su_mean         0.010

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 0.48403(6) 0.94951(6) 0.20751(2) 0.05527(17) Uani 1 1 d . . .
S2 S 0.28290(6) 0.15071(6) 0.06339(2) 0.05515(17) Uani 1 1 d . . .
O1 O 0.4941(2) 1.0759(2) 0.23334(9) 0.0740(6) Uani 1 1 d . . .
O2 O 0.5690(2) 0.9650(2) 0.16007(9) 0.0754(6) Uani 1 1 d . . .
O3 O 0.5275(2) 0.8687(2) 0.25317(8) 0.0656(5) Uani 1 1 d . . .
O4 O 0.2767(2) 0.7784(2) 0.08543(8) 0.0669(5) Uani 1 1 d . . .
O5 O 0.3708(3) 0.6294(2) 0.09441(7) 0.0656(5) Uani 1 1 d . . .
O6 O 0.2981(2) 0.2361(2) 0.11074(9) 0.0758(6) Uani 1 1 d . . .
O7 O 0.4092(2) 0.1607(2) 0.03746(9) 0.0748(6) Uani 1 1 d . . .
O8 O 0.2018(2) 0.19407(19) 0.01770(8) 0.0650(5) Uani 1 1 d . . .
O9 O 0.1118(2) -0.0566(2) 0.18547(8) 0.0666(5) Uani 1 1 d . . .
O10 O -0.0372(2) 0.0378(3) 0.17645(7) 0.0655(5) Uani 1 1 d . . .
N1 N 0.3112(2) 0.8271(2) 0.19968(8) 0.0516(4) Uani 1 1 d . . .
H1B H 0.2415 0.8447 0.2088 0.062 Uiso 1 1 calc R . .
N2 N 0.16062(19) -0.0222(2) 0.07128(8) 0.0507(4) Uani 1 1 d . . .
H2B H 0.1783 -0.0920 0.0623 0.061 Uiso 1 1 calc R . .
C1 C 0.2792(2) 0.6842(2) 0.17611(9) 0.0441(4) Uani 1 1 d . . .
C2 C 0.3716(2) 0.6297(3) 0.20677(8) 0.0464(5) Uani 1 1 d . . .
C3 C 0.3414(3) 0.4839(3) 0.20125(10) 0.0560(6) Uani 1 1 d . . .
H3A H 0.2653 0.4203 0.1777 0.067 Uiso 1 1 calc R . .
C4 C 0.4199(4) 0.4303(3) 0.22922(11) 0.0671(7) Uani 1 1 d . . .
H4A H 0.3971 0.3323 0.2245 0.080 Uiso 1 1 calc R . .
C5 C 0.5330(4) 0.5235(4) 0.26431(12) 0.0718(7) Uani 1 1 d . . .
H5A H 0.5864 0.4879 0.2834 0.086 Uiso 1 1 calc R . .
C6 C 0.5671(3) 0.6677(4) 0.27118(12) 0.0698(7) Uani 1 1 d . . .
H6B H 0.6429 0.7300 0.2951 0.084 Uiso 1 1 calc R . .
C7 C 0.4876(3) 0.7202(3) 0.24224(9) 0.0541(5) Uani 1 1 d . . .
C8 C 0.1131(2) 0.5757(2) 0.18562(10) 0.0464(4) Uani 1 1 d . . .
C9 C 0.0472(3) 0.5858(3) 0.23389(10) 0.0594(6) Uani 1 1 d . . .
H9A H 0.1028 0.6610 0.2591 0.071 Uiso 1 1 calc R . .
C10 C -0.0999(4) 0.4854(4) 0.24496(14) 0.0793(8) Uani 1 1 d . . .
H10A H -0.1431 0.4940 0.2773 0.095 Uiso 1 1 calc R . .
C11 C -0.1821(4) 0.3738(4) 0.20881(18) 0.0883(10) Uani 1 1 d . . .
H11A H -0.2812 0.3063 0.2165 0.106 Uiso 1 1 calc R . .
C12 C -0.1197(4) 0.3611(3) 0.16157(17) 0.0868(10) Uani 1 1 d . . .
H12A H -0.1762 0.2841 0.1371 0.104 Uiso 1 1 calc R . .
C13 C 0.0278(3) 0.4616(3) 0.14912(13) 0.0668(7) Uani 1 1 d . . .
H13A H 0.0693 0.4524 0.1164 0.080 Uiso 1 1 calc R . .
C14 C 0.3098(3) 0.7045(2) 0.11304(10) 0.0493(5) Uani 1 1 d . . .
C15 C 0.4022(5) 0.6401(5) 0.03557(12) 0.0909(11) Uani 1 1 d . . .
H15A H 0.4467 0.5810 0.0266 0.136 Uiso 1 1 calc R . .
H15B H 0.4693 0.7419 0.0260 0.136 Uiso 1 1 calc R . .
H15C H 0.3112 0.6044 0.0153 0.136 Uiso 1 1 calc R . .
C16 C 0.0173(2) -0.0540(2) 0.09465(9) 0.0441(4) Uani 1 1 d . . .
C17 C -0.0370(3) 0.0384(2) 0.06393(9) 0.0463(5) Uani 1 1 d . . .
C18 C -0.1827(3) 0.0080(3) 0.06965(10) 0.0560(6) Uani 1 1 d . . .
H18A H -0.2461 -0.0681 0.0932 0.067 Uiso 1 1 calc R . .
C19 C -0.2364(3) 0.0866(4) 0.04166(11) 0.0671(7) Uani 1 1 d . . .
H19A H -0.3344 0.0637 0.0464 0.081 Uiso 1 1 calc R . .
C20 C -0.1436(4) 0.1994(4) 0.00667(12) 0.0713(7) Uani 1 1 d . . .
H20A H -0.1794 0.2528 -0.0124 0.086 Uiso 1 1 calc R . .
C21 C 0.0010(4) 0.2339(3) -0.00027(12) 0.0699(7) Uani 1 1 d . . .
H21A H 0.0632 0.3099 -0.0241 0.084 Uiso 1 1 calc R . .
C22 C 0.0539(3) 0.1543(3) 0.02867(10) 0.0547(5) Uani 1 1 d . . .
C23 C -0.0911(2) -0.2203(2) 0.08523(10) 0.0464(4) Uani 1 1 d . . .
C24 C -0.0811(3) -0.2861(3) 0.03692(11) 0.0595(6) Uani 1 1 d . . .
H24A H -0.0062 -0.2305 0.0116 0.071 Uiso 1 1 calc R . .
C25 C -0.1812(4) -0.4334(4) 0.02605(14) 0.0789(8) Uani 1 1 d . . .
H25A H -0.1725 -0.4769 -0.0062 0.095 Uiso 1 1 calc R . .
C26 C -0.2925(4) -0.5153(4) 0.06228(18) 0.0885(10) Uani 1 1 d . . .
H26A H -0.3599 -0.6144 0.0546 0.106 Uiso 1 1 calc R . .
C27 C -0.3056(3) -0.4532(4) 0.10946(17) 0.0866(10) Uani 1 1 d . . .
H27A H -0.3828 -0.5096 0.1338 0.104 Uiso 1 1 calc R . .
C28 C -0.2049(3) -0.3059(3) 0.12174(13) 0.0670(7) Uani 1 1 d . . .
H28A H -0.2138 -0.2645 0.1546 0.080 Uiso 1 1 calc R . .
C29 C 0.0376(2) -0.0236(3) 0.15783(10) 0.0494(5) Uani 1 1 d . . .
C30 C -0.0264(5) 0.0692(5) 0.23529(12) 0.0900(11) Uani 1 1 d . . .
H30A H -0.0856 0.1136 0.2443 0.135 Uiso 1 1 calc R . .
H30B H 0.0754 0.1364 0.2449 0.135 Uiso 1 1 calc R . .
H30C H -0.0619 -0.0217 0.2556 0.135 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 O2 1.4082(19) . ?
S1 O1 1.4098(19) . ?
S1 O3 1.585(2) . ?
S1 N1 1.6101(18) . ?
S2 O6 1.4094(19) . ?
S2 O7 1.4106(19) . ?
S2 O8 1.587(2) . ?
S2 N2 1.6109(18) . ?
O3 C7 1.407(3) . ?
O4 C14 1.190(3) . ?
O5 C14 1.308(3) . ?
O5 C15 1.453(3) . ?
O8 C22 1.403(3) . ?
O9 C29 1.193(3) . ?
O10 C29 1.308(3) . ?
O10 C30 1.454(3) . ?
N1 C1 1.465(3) . ?
N1 H1B 0.8600 . ?
N2 C16 1.468(3) . ?
N2 H2B 0.8600 . ?
C1 C2 1.528(3) . ?
C1 C8 1.535(3) . ?
C1 C14 1.553(3) . ?
C2 C3 1.391(3) . ?
C2 C7 1.394(3) . ?
C3 C4 1.374(4) . ?
C3 H3A 0.9300 . ?
C4 C5 1.379(4) . ?
C4 H4A 0.9300 . ?
C5 C6 1.366(5) . ?
C5 H5A 0.9300 . ?
C6 C7 1.386(4) . ?
C6 H6B 0.9300 . ?
C8 C9 1.385(4) . ?
C8 C13 1.386(3) . ?
C9 C10 1.379(4) . ?
C9 H9A 0.9300 . ?
C10 C11 1.360(5) . ?
C10 H10A 0.9300 . ?
C11 C12 1.354(6) . ?
C11 H11A 0.9300 . ?
C12 C13 1.389(5) . ?
C12 H12A 0.9300 . ?
C13 H13A 0.9300 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 C17 1.528(3) . ?
C16 C23 1.536(3) . ?
C16 C29 1.555(3) . ?
C17 C18 1.389(3) . ?
C17 C22 1.390(3) . ?
C18 C19 1.376(4) . ?
C18 H18A 0.9300 . ?
C19 C20 1.375(4) . ?
C19 H19A 0.9300 . ?
C20 C21 1.369(5) . ?
C20 H20A 0.9300 . ?
C21 C22 1.390(4) . ?
C21 H21A 0.9300 . ?
C23 C28 1.385(3) . ?
C23 C24 1.385(4) . ?
C24 C25 1.379(4) . ?
C24 H24A 0.9300 . ?
C25 C26 1.359(5) . ?
C25 H25A 0.9300 . ?
C26 C27 1.352(6) . ?
C26 H26A 0.9300 . ?
C27 C28 1.387(5) . ?
C27 H27A 0.9300 . ?
C28 H28A 0.9300 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 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
O2 S1 O1 120.32(12) . . ?
O2 S1 O3 107.55(13) . . ?
O1 S1 O3 105.99(13) . . ?
O2 S1 N1 112.46(12) . . ?
O1 S1 N1 108.78(11) . . ?
O3 S1 N1 99.45(10) . . ?
O6 S2 O7 120.57(12) . . ?
O6 S2 O8 107.28(13) . . ?
O7 S2 O8 105.97(13) . . ?
O6 S2 N2 112.51(12) . . ?
O7 S2 N2 108.69(11) . . ?
O8 S2 N2 99.48(10) . . ?
C7 O3 S1 116.34(15) . . ?
C14 O5 C15 116.7(2) . . ?
C22 O8 S2 116.32(15) . . ?
C29 O10 C30 116.7(2) . . ?
C1 N1 S1 116.40(14) . . ?
C1 N1 H1B 121.8 . . ?
S1 N1 H1B 121.8 . . ?
C16 N2 S2 116.24(14) . . ?
C16 N2 H2B 121.9 . . ?
S2 N2 H2B 121.9 . . ?
N1 C1 C2 108.63(17) . . ?
N1 C1 C8 106.73(17) . . ?
C2 C1 C8 109.79(18) . . ?
N1 C1 C14 108.56(18) . . ?
C2 C1 C14 113.87(17) . . ?
C8 C1 C14 109.01(17) . . ?
C3 C2 C7 116.2(2) . . ?
C3 C2 C1 121.03(19) . . ?
C7 C2 C1 122.8(2) . . ?
C4 C3 C2 122.5(2) . . ?
C4 C3 H3A 118.7 . . ?
C2 C3 H3A 118.7 . . ?
C3 C4 C5 119.3(3) . . ?
C3 C4 H4A 120.3 . . ?
C5 C4 H4A 120.3 . . ?
C6 C5 C4 120.5(3) . . ?
C6 C5 H5A 119.8 . . ?
C4 C5 H5A 119.8 . . ?
C5 C6 C7 119.4(3) . . ?
C5 C6 H6B 120.3 . . ?
C7 C6 H6B 120.3 . . ?
C6 C7 C2 122.0(2) . . ?
C6 C7 O3 115.4(2) . . ?
C2 C7 O3 122.4(2) . . ?
C9 C8 C13 118.3(2) . . ?
C9 C8 C1 119.20(19) . . ?
C13 C8 C1 122.4(2) . . ?
C10 C9 C8 120.6(2) . . ?
C10 C9 H9A 119.7 . . ?
C8 C9 H9A 119.7 . . ?
C11 C10 C9 120.4(3) . . ?
C11 C10 H10A 119.8 . . ?
C9 C10 H10A 119.8 . . ?
C12 C11 C10 120.0(3) . . ?
C12 C11 H11A 120.0 . . ?
C10 C11 H11A 120.0 . . ?
C11 C12 C13 120.8(3) . . ?
C11 C12 H12A 119.6 . . ?
C13 C12 H12A 119.6 . . ?
C8 C13 C12 119.8(3) . . ?
C8 C13 H13A 120.1 . . ?
C12 C13 H13A 120.1 . . ?
O4 C14 O5 125.0(2) . . ?
O4 C14 C1 122.3(2) . . ?
O5 C14 C1 112.68(19) . . ?
O5 C15 H15A 109.5 . . ?
O5 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
O5 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N2 C16 C17 108.81(17) . . ?
N2 C16 C23 106.66(17) . . ?
C17 C16 C23 109.94(18) . . ?
N2 C16 C29 108.31(18) . . ?
C17 C16 C29 114.01(17) . . ?
C23 C16 C29 108.84(17) . . ?
C18 C17 C22 116.7(2) . . ?
C18 C17 C16 120.72(19) . . ?
C22 C17 C16 122.6(2) . . ?
C19 C18 C17 122.3(2) . . ?
C19 C18 H18A 118.8 . . ?
C17 C18 H18A 118.8 . . ?
C20 C19 C18 119.4(3) . . ?
C20 C19 H19A 120.3 . . ?
C18 C19 H19A 120.3 . . ?
C21 C20 C19 120.5(3) . . ?
C21 C20 H20A 119.7 . . ?
C19 C20 H20A 119.7 . . ?
C20 C21 C22 119.4(3) . . ?
C20 C21 H21A 120.3 . . ?
C22 C21 H21A 120.3 . . ?
C21 C22 C17 121.7(2) . . ?
C21 C22 O8 115.5(2) . . ?
C17 C22 O8 122.8(2) . . ?
C28 C23 C24 118.2(2) . . ?
C28 C23 C16 122.5(2) . . ?
C24 C23 C16 119.13(19) . . ?
C25 C24 C23 120.5(3) . . ?
C25 C24 H24A 119.7 . . ?
C23 C24 H24A 119.7 . . ?
C26 C25 C24 120.3(3) . . ?
C26 C25 H25A 119.8 . . ?
C24 C25 H25A 119.8 . . ?
C27 C26 C25 120.3(3) . . ?
C27 C26 H26A 119.9 . . ?
C25 C26 H26A 119.8 . . ?
C26 C27 C28 120.5(3) . . ?
C26 C27 H27A 119.8 . . ?
C28 C27 H27A 119.8 . . ?
C23 C28 C27 120.2(3) . . ?
C23 C28 H28A 119.9 . . ?
C27 C28 H28A 119.9 . . ?
O9 C29 O10 125.0(2) . . ?
O9 C29 C16 122.4(2) . . ?
O10 C29 C16 112.62(19) . . ?
O10 C30 H30A 109.5 . . ?
O10 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
O10 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 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
O2 S1 O3 C7 -66.71(19) . . . . ?
O1 S1 O3 C7 163.38(17) . . . . ?
N1 S1 O3 C7 50.60(18) . . . . ?
O6 S2 O8 C22 -66.66(19) . . . . ?
O7 S2 O8 C22 163.32(17) . . . . ?
N2 S2 O8 C22 50.63(18) . . . . ?
O2 S1 N1 C1 47.4(2) . . . . ?
O1 S1 N1 C1 -176.72(18) . . . . ?
O3 S1 N1 C1 -66.14(19) . . . . ?
O6 S2 N2 C16 47.5(2) . . . . ?
O7 S2 N2 C16 -176.32(18) . . . . ?
O8 S2 N2 C16 -65.77(18) . . . . ?
S1 N1 C1 C2 48.2(2) . . . . ?
S1 N1 C1 C8 166.57(15) . . . . ?
S1 N1 C1 C14 -76.1(2) . . . . ?
N1 C1 C2 C3 166.4(2) . . . . ?
C8 C1 C2 C3 50.1(3) . . . . ?
C14 C1 C2 C3 -72.5(3) . . . . ?
N1 C1 C2 C7 -12.4(3) . . . . ?
C8 C1 C2 C7 -128.8(2) . . . . ?
C14 C1 C2 C7 108.7(2) . . . . ?
C7 C2 C3 C4 0.5(4) . . . . ?
C1 C2 C3 C4 -178.4(2) . . . . ?
C2 C3 C4 C5 0.1(4) . . . . ?
C3 C4 C5 C6 -0.1(5) . . . . ?
C4 C5 C6 C7 -0.4(4) . . . . ?
C5 C6 C7 C2 1.1(4) . . . . ?
C5 C6 C7 O3 178.2(3) . . . . ?
C3 C2 C7 C6 -1.1(3) . . . . ?
C1 C2 C7 C6 177.8(2) . . . . ?
C3 C2 C7 O3 -178.0(2) . . . . ?
C1 C2 C7 O3 0.9(3) . . . . ?
S1 O3 C7 C6 158.81(19) . . . . ?
S1 O3 C7 C2 -24.1(3) . . . . ?
N1 C1 C8 C9 -36.1(3) . . . . ?
C2 C1 C8 C9 81.5(2) . . . . ?
C14 C1 C8 C9 -153.2(2) . . . . ?
N1 C1 C8 C13 147.9(2) . . . . ?
C2 C1 C8 C13 -94.6(3) . . . . ?
C14 C1 C8 C13 30.8(3) . . . . ?
C13 C8 C9 C10 -0.6(4) . . . . ?
C1 C8 C9 C10 -176.7(3) . . . . ?
C8 C9 C10 C11 0.7(5) . . . . ?
C9 C10 C11 C12 -0.1(6) . . . . ?
C10 C11 C12 C13 -0.5(6) . . . . ?
C9 C8 C13 C12 -0.1(4) . . . . ?
C1 C8 C13 C12 175.9(3) . . . . ?
C11 C12 C13 C8 0.7(5) . . . . ?
C15 O5 C14 O4 1.0(4) . . . . ?
C15 O5 C14 C1 179.3(3) . . . . ?
N1 C1 C14 O4 -40.2(3) . . . . ?
C2 C1 C14 O4 -161.3(2) . . . . ?
C8 C1 C14 O4 75.7(3) . . . . ?
N1 C1 C14 O5 141.5(2) . . . . ?
C2 C1 C14 O5 20.3(3) . . . . ?
C8 C1 C14 O5 -102.6(2) . . . . ?
S2 N2 C16 C17 48.0(2) . . . . ?
S2 N2 C16 C23 166.56(15) . . . . ?
S2 N2 C16 C29 -76.4(2) . . . . ?
N2 C16 C17 C18 166.6(2) . . . . ?
C23 C16 C17 C18 50.2(3) . . . . ?
C29 C16 C17 C18 -72.4(3) . . . . ?
N2 C16 C17 C22 -12.4(3) . . . . ?
C23 C16 C17 C22 -128.9(2) . . . . ?
C29 C16 C17 C22 108.6(2) . . . . ?
C22 C17 C18 C19 0.7(4) . . . . ?
C16 C17 C18 C19 -178.5(2) . . . . ?
C17 C18 C19 C20 0.0(4) . . . . ?
C18 C19 C20 C21 -0.2(5) . . . . ?
C19 C20 C21 C22 -0.4(4) . . . . ?
C20 C21 C22 C17 1.1(4) . . . . ?
C20 C21 C22 O8 178.1(3) . . . . ?
C18 C17 C22 C21 -1.2(3) . . . . ?
C16 C17 C22 C21 177.9(2) . . . . ?
C18 C17 C22 O8 -178.0(2) . . . . ?
C16 C17 C22 O8 1.1(3) . . . . ?
S2 O8 C22 C21 158.75(19) . . . . ?
S2 O8 C22 C17 -24.3(3) . . . . ?
N2 C16 C23 C28 147.4(2) . . . . ?
C17 C16 C23 C28 -94.8(3) . . . . ?
C29 C16 C23 C28 30.7(3) . . . . ?
N2 C16 C23 C24 -36.5(3) . . . . ?
C17 C16 C23 C24 81.3(2) . . . . ?
C29 C16 C23 C24 -153.2(2) . . . . ?
C28 C23 C24 C25 -0.7(4) . . . . ?
C16 C23 C24 C25 -176.9(3) . . . . ?
C23 C24 C25 C26 1.0(5) . . . . ?
C24 C25 C26 C27 -0.3(6) . . . . ?
C25 C26 C27 C28 -0.7(6) . . . . ?
C24 C23 C28 C27 -0.4(4) . . . . ?
C16 C23 C28 C27 175.8(3) . . . . ?
C26 C27 C28 C23 1.1(5) . . . . ?
C30 O10 C29 O9 0.8(4) . . . . ?
C30 O10 C29 C16 179.4(3) . . . . ?
N2 C16 C29 O9 -39.8(3) . . . . ?
C17 C16 C29 O9 -161.1(2) . . . . ?
C23 C16 C29 O9 75.8(3) . . . . ?
N2 C16 C29 O10 141.5(2) . . . . ?
C17 C16 C29 O10 20.2(3) . . . . ?
C23 C16 C29 O10 -102.9(2) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1B O9 0.86 2.14 2.893(3) 146.4 1_565
N2 H2B O4 0.86 2.13 2.892(3) 146.9 1_545

_diffrn_measured_fraction_theta_max 0.986
_diffrn_reflns_theta_full        67.23
_diffrn_measured_fraction_theta_full 0.986
_refine_diff_density_max         0.218
_refine_diff_density_min         -0.241
_refine_diff_density_rms         0.039
