# 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_cd214673
_database_code_depnum_ccdc_archive 'CCDC 1056296'
_audit_update_record             
;
2015-03-26 deposited with the CCDC.
2015-06-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C18 H23 N O7 S'
_chemical_formula_weight         397.43

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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, y+1/2, -z'

_cell_length_a                   9.5125(13)
_cell_length_b                   13.887(2)
_cell_length_c                   14.680(2)
_cell_angle_alpha                90
_cell_angle_beta                 90.249(3)
_cell_angle_gamma                90
_cell_volume                     1939.2(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4384
_cell_measurement_theta_min      5.093
_cell_measurement_theta_max      51.874

_exptl_crystal_description       prismatic
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.361
_exptl_crystal_F_000             840
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.211
_exptl_crystal_size_mid          0.176
_exptl_crystal_size_min          0.145
_exptl_absorpt_coefficient_mu    0.206
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6380
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            11823
_diffrn_reflns_av_unetI/netI     0.0406
_diffrn_reflns_av_R_equivalents  0.0224
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.387
_diffrn_reflns_theta_max         25.993
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_point_group_measured_fraction_full 0.982
_reflns_number_total             7463
_reflns_number_gt                6389
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.877
_reflns_Friedel_fraction_max     0.957
_reflns_Friedel_fraction_full    0.963

_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. 
;

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 ? 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0751P)²+0.0827P] 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 
; 
 Flack x determined using 2619 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons and Flack (2004), Acta Cryst. A60, s61). 
;
_refine_ls_abs_structure_Flack   -0.01(4)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         7463
_refine_ls_number_parameters     516
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.0523
_refine_ls_R_factor_gt           0.0444
_refine_ls_wR_factor_ref         0.1232
_refine_ls_wR_factor_gt          0.1167
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.030
_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_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 0.38716(9) 0.18023(8) 0.40606(6) 0.0532(3) Uani 1 1 d . . . . .
S2 S 0.37616(9) 0.68327(8) 0.09502(6) 0.0514(2) Uani 1 1 d . . . . .
N1 N 0.8371(4) 0.3235(3) 0.2737(3) 0.0650(9) Uani 1 1 d . . . . .
N2 N 0.8315(4) 0.8269(3) 0.2200(3) 0.0611(9) Uani 1 1 d . . . . .
O1 O 1.2278(3) 0.0128(2) 0.1795(2) 0.0646(8) Uani 1 1 d . . . . .
O2 O 1.0847(3) 0.2397(2) -0.0234(2) 0.0683(8) Uani 1 1 d . . . . .
O3 O 1.2194(3) 0.2349(2) 0.10094(18) 0.0539(6) Uani 1 1 d . . . . .
O4 O 0.9568(4) 0.3096(3) 0.2519(3) 0.0925(12) Uani 1 1 d . . . . .
O5 O 0.7965(5) 0.3990(3) 0.3042(4) 0.1059(14) Uani 1 1 d . . . . .
O6 O 0.3766(5) 0.0876(3) 0.4447(3) 0.1096(16) Uani 1 1 d . . . . .
O7 O 0.4148(4) 0.2553(4) 0.4669(3) 0.0991(14) Uani 1 1 d . . . . .
O9 O 1.0857(4) 0.7341(3) 0.5245(2) 0.0710(8) Uani 1 1 d . . . . .
O10 O 1.2141(3) 0.7346(2) 0.3980(2) 0.0593(7) Uani 1 1 d . . . . .
O11 O 0.9514(3) 0.8132(3) 0.2440(3) 0.0842(10) Uani 1 1 d . . . . .
O12 O 0.7934(4) 0.9007(3) 0.1841(4) 0.1115(16) Uani 1 1 d . . . . .
O13 O 0.4161(4) 0.7451(3) 0.0227(2) 0.0868(11) Uani 1 1 d . . . . .
O14 O 0.3427(4) 0.5868(3) 0.0735(3) 0.0915(13) Uani 1 1 d . . . . .
O8 O 1.2176(6) 0.5179(5) 0.3115(4) 0.0643(14) Uani 0.6 1 d . . P A 1
H19A H 0.975(6) 0.481(3) 0.482(3) 0.023(13) Uiso 0.6 1 d D . P B 1
H19B H 0.946(6) 0.581(5) 0.528(4) 0.05(2) Uiso 0.6 1 d D . P C 1
O8' O 0.9031(8) 0.5221(8) 0.5119(7) 0.077(2) Uani 0.4 1 d . . P D 2
H23A H 1.163(6) 0.481(3) 0.361(4) 0.046(14) Uiso 0.4 1 d D . P E 2
H23B H 1.245(17) 0.565(13) 0.334(7) 0.11(7) Uiso 0.4 1 d D . P F 2
C1 C 1.2142(4) 0.0394(3) 0.1020(3) 0.0490(9) Uani 1 1 d . . . . .
C2 C 1.3183(4) 0.0164(4) 0.0285(3) 0.0703(13) Uani 1 1 d . . . . .
H2A H 1.3931 -0.0232 0.0535 0.084 Uiso 1 1 calc R U . . .
H2B H 1.3598 0.0756 0.0061 0.084 Uiso 1 1 calc R U . . .
C3 C 1.2476(6) -0.0370(4) -0.0505(4) 0.0808(14) Uani 1 1 d . . . . .
H3A H 1.3149 -0.0468 -0.0991 0.097 Uiso 1 1 calc R U . . .
H3B H 1.2158 -0.0997 -0.0299 0.097 Uiso 1 1 calc R U . . .
C4 C 1.1227(5) 0.0208(4) -0.0863(3) 0.0668(12) Uani 1 1 d . . . . .
H4A H 1.1557 0.0811 -0.1119 0.080 Uiso 1 1 calc R U . . .
H4B H 1.0759 -0.0151 -0.1343 0.080 Uiso 1 1 calc R U . . .
C5 C 1.0199(4) 0.0412(3) -0.0103(3) 0.0523(9) Uani 1 1 d . . . . .
H5A H 0.9827 -0.0195 0.0118 0.063 Uiso 1 1 calc R U . . .
H5B H 0.9419 0.0781 -0.0348 0.063 Uiso 1 1 calc R U . . .
C6 C 1.0847(3) 0.0969(3) 0.0708(2) 0.0416(7) Uani 1 1 d . . . . .
C7 C 0.9795(3) 0.1085(3) 0.1490(2) 0.0420(7) Uani 1 1 d . . . . .
H7A H 0.9454 0.0454 0.1666 0.050 Uiso 1 1 calc R U . . .
H7B H 1.0278 0.1361 0.2011 0.050 Uiso 1 1 calc R U . . .
C8 C 0.8539(3) 0.1721(3) 0.1246(2) 0.0526(9) Uani 1 1 d . . . . .
H8A H 0.8871 0.2370 0.1130 0.063 Uiso 1 1 calc R U . . .
H8B H 0.8113 0.1483 0.0688 0.063 Uiso 1 1 calc R U . . .
C9 C 0.7432(3) 0.1757(3) 0.1980(2) 0.0425(7) Uani 1 1 d . . . . .
C10 C 0.6376(4) 0.1071(3) 0.1968(2) 0.0491(8) Uani 1 1 d . . . . .
H10 H 0.6395 0.0597 0.1520 0.059 Uiso 1 1 calc R U . . .
C11 C 0.5304(4) 0.1059(3) 0.2589(3) 0.0487(8) Uani 1 1 d . . . . .
H11 H 0.4631 0.0574 0.2574 0.058 Uiso 1 1 calc R U . . .
C12 C 0.5236(3) 0.1782(3) 0.3242(2) 0.0432(7) Uani 1 1 d . . . . .
C13 C 0.6238(4) 0.2490(3) 0.3273(2) 0.0455(8) Uani 1 1 d . . . . .
H13 H 0.6185 0.2982 0.3702 0.055 Uiso 1 1 calc R U . . .
C14 C 0.7331(3) 0.2460(3) 0.2653(2) 0.0445(8) Uani 1 1 d . . . . .
C15 C 0.2360(4) 0.2058(6) 0.3445(3) 0.102(2) Uani 1 1 d . . . . .
H15A H 0.1557 0.2004 0.3835 0.153 Uiso 1 1 calc R U . . .
H15B H 0.2271 0.1611 0.2949 0.153 Uiso 1 1 calc R U . . .
H15C H 0.2415 0.2702 0.3209 0.153 Uiso 1 1 calc R U . . .
C16 C 1.1286(3) 0.1979(3) 0.0416(2) 0.0453(8) Uani 1 1 d . . . . .
C17 C 1.2614(5) 0.3345(3) 0.0862(4) 0.0677(12) Uani 1 1 d . . . . .
H17A H 1.1855 0.3776 0.1029 0.081 Uiso 1 1 calc R U . . .
H17B H 1.2834 0.3448 0.0225 0.081 Uiso 1 1 calc R U . . .
C18 C 1.3873(7) 0.3539(4) 0.1436(4) 0.0878(16) Uani 1 1 d . . . . .
H18A H 1.3620 0.3501 0.2067 0.132 Uiso 1 1 calc R U . . .
H18B H 1.4225 0.4171 0.1304 0.132 Uiso 1 1 calc R U . . .
H18C H 1.4586 0.3070 0.1307 0.132 Uiso 1 1 calc R U . . .
C19 C 1.0155(4) 0.5400(4) 0.5048(3) 0.0541(9) Uani 1 1 d D . . . .
C20 C 1.1218(5) 0.5138(4) 0.5796(3) 0.0790(14) Uani 1 1 d . . . . .
H20A H 1.1593 0.5721 0.6069 0.095 Uiso 1 1 calc R U . . .
H20B H 1.0757 0.4768 0.6269 0.095 Uiso 1 1 calc R U . . .
C21 C 1.2405(6) 0.4552(5) 0.5385(4) 0.0888(16) Uani 1 1 d . . . . .
H21A H 1.2038 0.3945 0.5160 0.107 Uiso 1 1 calc R U . . .
H21B H 1.3102 0.4412 0.5851 0.107 Uiso 1 1 calc R U . . .
C22 C 1.3095(5) 0.5101(4) 0.4605(4) 0.0774(14) Uani 1 1 d . . . . .
H22A H 1.3535 0.5679 0.4842 0.093 Uiso 1 1 calc R U . . .
H22B H 1.3822 0.4704 0.4336 0.093 Uiso 1 1 calc R U . . .
C23 C 1.2027(4) 0.5373(3) 0.3880(3) 0.0533(10) Uani 1 1 d D . . . .
C24 C 1.0776(3) 0.5963(3) 0.4248(2) 0.0431(8) Uani 1 1 d . . . . .
C25 C 0.9697(3) 0.6116(3) 0.3482(2) 0.0415(7) Uani 1 1 d . . . . .
H25A H 0.9298 0.5497 0.3314 0.050 Uiso 1 1 calc R U . . .
H25B H 1.0177 0.6370 0.2952 0.050 Uiso 1 1 calc R U . . .
C26 C 0.8494(3) 0.6805(3) 0.3738(2) 0.0510(9) Uani 1 1 d . . . . .
H26A H 0.8087 0.6602 0.4311 0.061 Uiso 1 1 calc R U . . .
H26B H 0.8869 0.7449 0.3820 0.061 Uiso 1 1 calc R U . . .
C27 C 0.7361(3) 0.6828(3) 0.3015(2) 0.0424(7) Uani 1 1 d . . . . .
C28 C 0.6301(4) 0.6147(3) 0.3046(2) 0.0490(9) Uani 1 1 d . . . . .
H28 H 0.6325 0.5684 0.3504 0.059 Uiso 1 1 calc R U . . .
C29 C 0.5216(3) 0.6127(3) 0.2427(2) 0.0488(8) Uani 1 1 d . . . . .
H29 H 0.4533 0.5650 0.2458 0.059 Uiso 1 1 calc R U . . .
C30 C 0.5151(3) 0.6824(3) 0.1761(2) 0.0438(7) Uani 1 1 d . . . . .
C31 C 0.6163(3) 0.7529(3) 0.1706(2) 0.0439(8) Uani 1 1 d . . . . .
H31 H 0.6109 0.8007 0.1264 0.053 Uiso 1 1 calc R U . . .
C32 C 0.7263(3) 0.7511(3) 0.2325(2) 0.0426(7) Uani 1 1 d . . . . .
C33 C 0.2352(4) 0.7369(5) 0.1517(3) 0.0737(14) Uani 1 1 d . . . . .
H33A H 0.1530 0.7347 0.1135 0.111 Uiso 1 1 calc R U . . .
H33B H 0.2578 0.8027 0.1653 0.111 Uiso 1 1 calc R U . . .
H33C H 0.2173 0.7027 0.2073 0.111 Uiso 1 1 calc R U . . .
C34 C 1.1260(3) 0.6954(3) 0.4569(2) 0.0469(8) Uani 1 1 d . . . . .
C35 C 1.2618(6) 0.8326(4) 0.4173(4) 0.0796(15) Uani 1 1 d . . . . .
H35A H 1.1884 0.8782 0.4016 0.095 Uiso 1 1 calc R U . . .
H35B H 1.2826 0.8392 0.4818 0.095 Uiso 1 1 calc R U . . .
C36 C 1.3876(7) 0.8528(4) 0.3642(4) 0.0878(16) Uani 1 1 d . . . . .
H36A H 1.4563 0.8034 0.3751 0.132 Uiso 1 1 calc R U . . .
H36B H 1.4255 0.9141 0.3820 0.132 Uiso 1 1 calc R U . . .
H36C H 1.3638 0.8542 0.3006 0.132 Uiso 1 1 calc R U . . .


_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 O7 1.397(4) . ?
S1 O6 1.409(4) . ?
S1 C15 1.732(4) . ?
S1 C12 1.773(3) . ?
S2 O14 1.413(4) . ?
S2 O13 1.418(4) . ?
S2 C33 1.748(4) . ?
S2 C30 1.775(3) . ?
N1 O4 1.200(5) . ?
N1 O5 1.204(5) . ?
N1 C14 1.466(5) . ?
N2 O11 1.207(4) . ?
N2 O12 1.207(5) . ?
N2 C32 1.465(5) . ?
O1 C1 1.203(5) . ?
O2 C16 1.191(4) . ?
O3 C16 1.327(4) . ?
O3 C17 1.456(5) . ?
O9 C34 1.194(5) . ?
O10 C34 1.324(5) . ?
O10 C35 1.462(5) . ?
O8 C23 1.164(7) . ?
O8' C19 1.103(9) . ?
C1 C2 1.503(6) . ?
C1 C6 1.536(5) . ?
C2 C3 1.529(7) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.525(7) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 C5 1.513(6) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 C6 1.546(5) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 C16 1.526(5) . ?
C6 C7 1.535(5) . ?
C7 C8 1.527(5) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C9 1.511(5) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.385(5) . ?
C9 C14 1.392(5) . ?
C10 C11 1.371(5) . ?
C10 H10 0.9300 . ?
C11 C12 1.389(5) . ?
C11 H11 0.9300 . ?
C12 C13 1.370(5) . ?
C13 C14 1.386(5) . ?
C13 H13 0.9300 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C17 C18 1.485(7) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 C24 1.531(6) . ?
C19 C20 1.534(6) . ?
C19 H19A 0.96(3) . ?
C19 H19B 0.94(3) . ?
C20 C21 1.520(8) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 C22 1.526(8) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 C23 1.516(6) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 C24 1.544(5) . ?
C23 H23A 0.95(3) . ?
C23 H23B 0.97(3) . ?
C24 C34 1.526(5) . ?
C24 C25 1.535(5) . ?
C25 C26 1.540(5) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 C27 1.509(4) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 C28 1.384(5) . ?
C27 C32 1.390(5) . ?
C28 C29 1.373(5) . ?
C28 H28 0.9300 . ?
C29 C30 1.377(5) . ?
C29 H29 0.9300 . ?
C30 C31 1.376(5) . ?
C31 C32 1.382(5) . ?
C31 H31 0.9300 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C35 C36 1.458(8) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 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
O7 S1 O6 115.9(3) . . ?
O7 S1 C15 109.5(3) . . ?
O6 S1 C15 109.7(3) . . ?
O7 S1 C12 108.0(2) . . ?
O6 S1 C12 108.2(2) . . ?
C15 S1 C12 104.97(18) . . ?
O14 S2 O13 117.9(3) . . ?
O14 S2 C33 109.7(3) . . ?
O13 S2 C33 107.9(3) . . ?
O14 S2 C30 108.1(2) . . ?
O13 S2 C30 107.73(18) . . ?
C33 S2 C30 104.74(18) . . ?
O4 N1 O5 123.0(4) . . ?
O4 N1 C14 120.0(4) . . ?
O5 N1 C14 117.0(4) . . ?
O11 N2 O12 122.9(4) . . ?
O11 N2 C32 119.6(4) . . ?
O12 N2 C32 117.4(3) . . ?
C16 O3 C17 116.6(3) . . ?
C34 O10 C35 116.9(3) . . ?
O1 C1 C2 123.1(4) . . ?
O1 C1 C6 121.7(4) . . ?
C2 C1 C6 115.2(3) . . ?
C1 C2 C3 111.0(4) . . ?
C1 C2 H2A 109.4 . . ?
C3 C2 H2A 109.4 . . ?
C1 C2 H2B 109.4 . . ?
C3 C2 H2B 109.4 . . ?
H2A C2 H2B 108.0 . . ?
C4 C3 C2 110.2(4) . . ?
C4 C3 H3A 109.6 . . ?
C2 C3 H3A 109.6 . . ?
C4 C3 H3B 109.6 . . ?
C2 C3 H3B 109.6 . . ?
H3A C3 H3B 108.1 . . ?
C5 C4 C3 110.4(4) . . ?
C5 C4 H4A 109.6 . . ?
C3 C4 H4A 109.6 . . ?
C5 C4 H4B 109.6 . . ?
C3 C4 H4B 109.6 . . ?
H4A C4 H4B 108.1 . . ?
C4 C5 C6 113.9(3) . . ?
C4 C5 H5A 108.8 . . ?
C6 C5 H5A 108.8 . . ?
C4 C5 H5B 108.8 . . ?
C6 C5 H5B 108.8 . . ?
H5A C5 H5B 107.7 . . ?
C16 C6 C7 107.1(3) . . ?
C16 C6 C1 110.0(3) . . ?
C7 C6 C1 110.9(3) . . ?
C16 C6 C5 110.7(3) . . ?
C7 C6 C5 111.7(3) . . ?
C1 C6 C5 106.6(3) . . ?
C8 C7 C6 113.4(3) . . ?
C8 C7 H7A 108.9 . . ?
C6 C7 H7A 108.9 . . ?
C8 C7 H7B 108.9 . . ?
C6 C7 H7B 108.9 . . ?
H7A C7 H7B 107.7 . . ?
C9 C8 C7 113.5(3) . . ?
C9 C8 H8A 108.9 . . ?
C7 C8 H8A 108.9 . . ?
C9 C8 H8B 108.9 . . ?
C7 C8 H8B 108.9 . . ?
H8A C8 H8B 107.7 . . ?
C10 C9 C14 116.1(3) . . ?
C10 C9 C8 118.4(3) . . ?
C14 C9 C8 125.4(3) . . ?
C11 C10 C9 122.7(3) . . ?
C11 C10 H10 118.6 . . ?
C9 C10 H10 118.6 . . ?
C10 C11 C12 119.2(3) . . ?
C10 C11 H11 120.4 . . ?
C12 C11 H11 120.4 . . ?
C13 C12 C11 120.5(3) . . ?
C13 C12 S1 118.5(3) . . ?
C11 C12 S1 121.0(3) . . ?
C12 C13 C14 118.7(3) . . ?
C12 C13 H13 120.7 . . ?
C14 C13 H13 120.7 . . ?
C13 C14 C9 122.8(3) . . ?
C13 C14 N1 115.5(3) . . ?
C9 C14 N1 121.7(3) . . ?
S1 C15 H15A 109.5 . . ?
S1 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
S1 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O2 C16 O3 124.3(4) . . ?
O2 C16 C6 125.2(3) . . ?
O3 C16 C6 110.4(3) . . ?
O3 C17 C18 108.0(4) . . ?
O3 C17 H17A 110.1 . . ?
C18 C17 H17A 110.1 . . ?
O3 C17 H17B 110.1 . . ?
C18 C17 H17B 110.1 . . ?
H17A C17 H17B 108.4 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O8' C19 C24 124.4(6) . . ?
O8' C19 C20 121.1(6) . . ?
C24 C19 C20 114.5(4) . . ?
C24 C19 H19A 109(3) . . ?
C20 C19 H19A 108(3) . . ?
C24 C19 H19B 104(5) . . ?
C20 C19 H19B 110(4) . . ?
H19A C19 H19B 111(6) . . ?
C21 C20 C19 109.4(4) . . ?
C21 C20 H20A 109.8 . . ?
C19 C20 H20A 109.8 . . ?
C21 C20 H20B 109.8 . . ?
C19 C20 H20B 109.8 . . ?
H20A C20 H20B 108.2 . . ?
C20 C21 C22 110.6(5) . . ?
C20 C21 H21A 109.5 . . ?
C22 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C22 C21 H21B 109.5 . . ?
H21A C21 H21B 108.1 . . ?
C23 C22 C21 111.3(4) . . ?
C23 C22 H22A 109.4 . . ?
C21 C22 H22A 109.4 . . ?
C23 C22 H22B 109.4 . . ?
C21 C22 H22B 109.4 . . ?
H22A C22 H22B 108.0 . . ?
O8 C23 C22 122.4(4) . . ?
O8 C23 C24 123.9(4) . . ?
C22 C23 C24 113.7(4) . . ?
C22 C23 H23A 110(4) . . ?
C24 C23 H23A 106(4) . . ?
C22 C23 H23B 113(10) . . ?
C24 C23 H23B 114(10) . . ?
H23A C23 H23B 99(10) . . ?
C34 C24 C19 109.9(3) . . ?
C34 C24 C25 107.5(3) . . ?
C19 C24 C25 111.9(3) . . ?
C34 C24 C23 110.7(3) . . ?
C19 C24 C23 107.4(3) . . ?
C25 C24 C23 109.3(3) . . ?
C24 C25 C26 113.8(3) . . ?
C24 C25 H25A 108.8 . . ?
C26 C25 H25A 108.8 . . ?
C24 C25 H25B 108.8 . . ?
C26 C25 H25B 108.8 . . ?
H25A C25 H25B 107.7 . . ?
C27 C26 C25 111.7(3) . . ?
C27 C26 H26A 109.3 . . ?
C25 C26 H26A 109.3 . . ?
C27 C26 H26B 109.3 . . ?
C25 C26 H26B 109.3 . . ?
H26A C26 H26B 107.9 . . ?
C28 C27 C32 116.3(3) . . ?
C28 C27 C26 118.7(3) . . ?
C32 C27 C26 124.9(3) . . ?
C29 C28 C27 122.5(3) . . ?
C29 C28 H28 118.7 . . ?
C27 C28 H28 118.7 . . ?
C28 C29 C30 119.2(3) . . ?
C28 C29 H29 120.4 . . ?
C30 C29 H29 120.4 . . ?
C31 C30 C29 120.8(3) . . ?
C31 C30 S2 118.4(3) . . ?
C29 C30 S2 120.8(3) . . ?
C30 C31 C32 118.5(3) . . ?
C30 C31 H31 120.8 . . ?
C32 C31 H31 120.8 . . ?
C31 C32 C27 122.6(3) . . ?
C31 C32 N2 114.9(3) . . ?
C27 C32 N2 122.5(3) . . ?
S2 C33 H33A 109.5 . . ?
S2 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
S2 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
O9 C34 O10 124.4(4) . . ?
O9 C34 C24 124.4(4) . . ?
O10 C34 C24 111.2(3) . . ?
C36 C35 O10 109.2(4) . . ?
C36 C35 H35A 109.8 . . ?
O10 C35 H35A 109.8 . . ?
C36 C35 H35B 109.8 . . ?
O10 C35 H35B 109.8 . . ?
H35A C35 H35B 108.3 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C1 C2 C3 122.2(5) . . . . ?
C6 C1 C2 C3 -55.6(5) . . . . ?
C1 C2 C3 C4 54.9(6) . . . . ?
C2 C3 C4 C5 -56.4(6) . . . . ?
C3 C4 C5 C6 58.3(6) . . . . ?
O1 C1 C6 C16 115.2(4) . . . . ?
C2 C1 C6 C16 -66.9(4) . . . . ?
O1 C1 C6 C7 -3.0(5) . . . . ?
C2 C1 C6 C7 174.9(3) . . . . ?
O1 C1 C6 C5 -124.8(4) . . . . ?
C2 C1 C6 C5 53.1(4) . . . . ?
C4 C5 C6 C16 65.4(4) . . . . ?
C4 C5 C6 C7 -175.4(3) . . . . ?
C4 C5 C6 C1 -54.2(5) . . . . ?
C16 C6 C7 C8 55.3(4) . . . . ?
C1 C6 C7 C8 175.2(3) . . . . ?
C5 C6 C7 C8 -66.0(4) . . . . ?
C6 C7 C8 C9 174.3(3) . . . . ?
C7 C8 C9 C10 -88.6(4) . . . . ?
C7 C8 C9 C14 94.9(5) . . . . ?
C14 C9 C10 C11 -1.4(5) . . . . ?
C8 C9 C10 C11 -178.2(3) . . . . ?
C9 C10 C11 C12 2.2(6) . . . . ?
C10 C11 C12 C13 -0.8(5) . . . . ?
C10 C11 C12 S1 179.9(3) . . . . ?
O7 S1 C12 C13 -4.5(4) . . . . ?
O6 S1 C12 C13 -130.6(4) . . . . ?
C15 S1 C12 C13 112.3(4) . . . . ?
O7 S1 C12 C11 174.8(3) . . . . ?
O6 S1 C12 C11 48.6(4) . . . . ?
C15 S1 C12 C11 -68.5(4) . . . . ?
C11 C12 C13 C14 -1.2(5) . . . . ?
S1 C12 C13 C14 178.0(3) . . . . ?
C12 C13 C14 C9 2.1(5) . . . . ?
C12 C13 C14 N1 -179.1(3) . . . . ?
C10 C9 C14 C13 -0.8(5) . . . . ?
C8 C9 C14 C13 175.7(3) . . . . ?
C10 C9 C14 N1 -179.5(3) . . . . ?
C8 C9 C14 N1 -2.9(5) . . . . ?
O4 N1 C14 C13 150.6(4) . . . . ?
O5 N1 C14 C13 -28.4(6) . . . . ?
O4 N1 C14 C9 -30.7(6) . . . . ?
O5 N1 C14 C9 150.3(4) . . . . ?
C17 O3 C16 O2 2.9(6) . . . . ?
C17 O3 C16 C6 -174.8(3) . . . . ?
C7 C6 C16 O2 -101.2(4) . . . . ?
C1 C6 C16 O2 138.3(4) . . . . ?
C5 C6 C16 O2 20.8(5) . . . . ?
C7 C6 C16 O3 76.5(3) . . . . ?
C1 C6 C16 O3 -44.0(4) . . . . ?
C5 C6 C16 O3 -161.6(3) . . . . ?
C16 O3 C17 C18 -165.8(4) . . . . ?
O8' C19 C20 C21 125.4(9) . . . . ?
C24 C19 C20 C21 -57.7(6) . . . . ?
C19 C20 C21 C22 56.4(7) . . . . ?
C20 C21 C22 C23 -56.7(7) . . . . ?
C21 C22 C23 O8 -126.4(6) . . . . ?
C21 C22 C23 C24 56.0(6) . . . . ?
O8' C19 C24 C34 110.6(9) . . . . ?
C20 C19 C24 C34 -66.2(5) . . . . ?
O8' C19 C24 C25 -8.8(10) . . . . ?
C20 C19 C24 C25 174.4(4) . . . . ?
O8' C19 C24 C23 -128.8(9) . . . . ?
C20 C19 C24 C23 54.4(5) . . . . ?
O8 C23 C24 C34 -110.5(6) . . . . ?
C22 C23 C24 C34 67.1(4) . . . . ?
O8 C23 C24 C19 129.5(6) . . . . ?
C22 C23 C24 C19 -53.0(5) . . . . ?
O8 C23 C24 C25 7.8(7) . . . . ?
C22 C23 C24 C25 -174.6(4) . . . . ?
C34 C24 C25 C26 -52.3(4) . . . . ?
C19 C24 C25 C26 68.6(4) . . . . ?
C23 C24 C25 C26 -172.6(3) . . . . ?
C24 C25 C26 C27 -172.2(3) . . . . ?
C25 C26 C27 C28 86.3(4) . . . . ?
C25 C26 C27 C32 -96.2(4) . . . . ?
C32 C27 C28 C29 0.9(5) . . . . ?
C26 C27 C28 C29 178.7(3) . . . . ?
C27 C28 C29 C30 -1.7(6) . . . . ?
C28 C29 C30 C31 0.5(5) . . . . ?
C28 C29 C30 S2 -179.6(3) . . . . ?
O14 S2 C30 C31 143.4(3) . . . . ?
O13 S2 C30 C31 15.0(4) . . . . ?
C33 S2 C30 C31 -99.7(3) . . . . ?
O14 S2 C30 C29 -36.4(4) . . . . ?
O13 S2 C30 C29 -164.8(3) . . . . ?
C33 S2 C30 C29 80.5(4) . . . . ?
C29 C30 C31 C32 1.3(5) . . . . ?
S2 C30 C31 C32 -178.6(3) . . . . ?
C30 C31 C32 C27 -2.1(5) . . . . ?
C30 C31 C32 N2 178.2(3) . . . . ?
C28 C27 C32 C31 1.0(5) . . . . ?
C26 C27 C32 C31 -176.6(3) . . . . ?
C28 C27 C32 N2 -179.3(3) . . . . ?
C26 C27 C32 N2 3.1(5) . . . . ?
O11 N2 C32 C31 -152.2(4) . . . . ?
O12 N2 C32 C31 26.4(6) . . . . ?
O11 N2 C32 C27 28.1(6) . . . . ?
O12 N2 C32 C27 -153.3(5) . . . . ?
C35 O10 C34 O9 -1.3(6) . . . . ?
C35 O10 C34 C24 176.1(4) . . . . ?
C19 C24 C34 O9 -20.3(5) . . . . ?
C25 C24 C34 O9 101.8(4) . . . . ?
C23 C24 C34 O9 -138.8(4) . . . . ?
C19 C24 C34 O10 162.3(3) . . . . ?
C25 C24 C34 O10 -75.6(3) . . . . ?
C23 C24 C34 O10 43.8(4) . . . . ?
C34 O10 C35 C36 162.4(4) . . . . ?

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
C11 H11 O1 0.93 2.58 3.360(4) 141.2 1_455
C18 H18B O14 0.96 2.61 3.420(7) 142.0 1_655
C20 H20A O9 0.97 2.65 3.182(7) 115.1 .
C29 H29 O8 0.93 2.53 3.338(7) 145.4 1_455
C33 H33A O2 0.96 2.62 3.572(5) 173.7 2_655
C35 H35A O8' 0.97 2.52 3.237(11) 130.3 2_756
C36 H36B O6 0.96 2.62 3.471(8) 147.5 1_665
C11 H11 O1 0.93 2.58 3.360(4) 141.2 1_455
C18 H18B O14 0.96 2.61 3.420(7) 142.0 1_655
C20 H20A O9 0.97 2.65 3.182(7) 115.1 .
C29 H29 O8 0.93 2.53 3.338(7) 145.4 1_455
C33 H33A O2 0.96 2.62 3.572(5) 173.7 2_655
C35 H35A O8' 0.97 2.52 3.237(11) 130.3 2_756
C36 H36B O6 0.96 2.62 3.471(8) 147.5 1_665
C11 H11 O1 0.93 2.58 3.360(4) 141.2 1_455
C18 H18B O14 0.96 2.61 3.420(7) 142.0 1_655
C20 H20A O9 0.97 2.65 3.182(7) 115.1 .
C29 H29 O8 0.93 2.53 3.338(7) 145.4 1_455
C33 H33A O2 0.96 2.62 3.572(5) 173.7 2_655
C35 H35A O8' 0.97 2.52 3.237(11) 130.3 2_756
C36 H36B O6 0.96 2.62 3.471(8) 147.5 1_665
C11 H11 O1 0.93 2.58 3.360(4) 141.2 1_455
C18 H18B O14 0.96 2.61 3.420(7) 142.0 1_655
C20 H20A O9 0.97 2.65 3.182(7) 115.1 .
C29 H29 O8 0.93 2.53 3.338(7) 145.4 1_455
C33 H33A O2 0.96 2.62 3.572(5) 173.7 2_655
C35 H35A O8' 0.97 2.52 3.237(11) 130.3 2_756
C36 H36B O6 0.96 2.62 3.471(8) 147.5 1_665

_refine_diff_density_max         0.248
_refine_diff_density_min         -0.149
_refine_diff_density_rms         0.042

_shelxl_version_number           2013-4



