# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_pna21
_database_code_depnum_ccdc_archive 'CCDC 1840365'
_audit_update_record             
;
2018-07-01 deposited with the CCDC.
2018-07-24 downloaded from the CCDC.
;
_vrf_SHFSU01_pna21               
;
PROBLEM: The absolute value of parameter shift to su ratio > 0.20
         Absolute value of the parameter shift to su ratio given   2.334
         Additional refinement cycles may be required.
RESPONSE: An elevated value for the large parameter shift/s.u. means improper
convergence of the refinement. Thus additional cycles of refinement are usually
sufficient to achieve adequate convergence. But for poorly behaved structures it
is difficult to achieve appropriate restraints which generally helps to
stabilise ill-defined and oscillating parameters. Most reflections in the data
have a very low intensity because of few things,(i) low crystal quality, 
(ii) disorder present in the structure and data was collected with the detector
with Mo radiation. The sample diffracted very weakly, and at high angles the
reflections were majorly missing. Dispite the poor quality of the data, the
connectivity and gross conformation are not in doubt.
;
_vrf_PLAT080_pna21               
;
PROBLEM: Maximum Shift/Error ............................       2.33 Why ?
RESPONSE: See response above
;
_vrf_PLAT702_pna21               
;
PROBLEM: Angle   Calc      108(3), Rep      119(3), Dev..       3.67 Sigma 
              C10     -C8      -H8         1.555  1.555  1.555     #   78 Check
RESPONSE: See response above
;
_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C18 H21 N O4 S'
_chemical_formula_weight         347.42

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   Pna2(1)

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

_cell_length_a                   19.409(11)
_cell_length_b                   22.804(14)
_cell_length_c                   7.899(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     3496(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    2046
_cell_measurement_theta_min      2.28
_cell_measurement_theta_max      17.43

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.17
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.320
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1472
_exptl_absorpt_coefficient_mu    0.206
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9239
_exptl_absorpt_correction_T_max  0.9658
_exptl_absorpt_process_details   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            36469
_diffrn_reflns_av_R_equivalents  0.1599
_diffrn_reflns_av_sigmaI/netI    0.1676
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         2.07
_diffrn_reflns_theta_max         27.92
_reflns_number_total             7968
_reflns_number_gt                3221
_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-2014 (Sheldrick, 2014)'
_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)+(0.0794P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_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   0.34(13)
_refine_ls_number_reflns         7968
_refine_ls_number_parameters     463
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.2092
_refine_ls_R_factor_gt           0.0691
_refine_ls_wR_factor_ref         0.1922
_refine_ls_wR_factor_gt          0.1368
_refine_ls_goodness_of_fit_ref   0.935
_refine_ls_restrained_S_all      0.935
_refine_ls_shift/su_max          2.334
_refine_ls_shift/su_mean         0.027

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
C13 C 0.1387(3) 0.4991(3) 0.1794(8) 0.0542(17) Uani 1 1 d . . .
C16 C 0.1282(4) 0.5278(3) -0.1626(10) 0.069(2) Uani 1 1 d . . .
H16 H 0.1247 0.5378 -0.2765 0.082 Uiso 1 1 calc R . .
C15 C 0.0714(4) 0.5335(3) -0.0604(10) 0.069(2) Uani 1 1 d . . .
H15 H 0.0295 0.5463 -0.1044 0.083 Uiso 1 1 calc R . .
C17 C 0.1912(4) 0.5076(3) -0.1000(8) 0.0555(18) Uani 1 1 d . . .
H17 H 0.2293 0.5038 -0.1706 0.067 Uiso 1 1 calc R . .
C14 C 0.0777(4) 0.5197(3) 0.1098(10) 0.067(2) Uani 1 1 d . . .
H14 H 0.0396 0.5244 0.1800 0.080 Uiso 1 1 calc R . .
C36 C -0.0440(3) 0.6673(3) 1.1228(8) 0.0468(15) Uani 1 1 d . . .
C31 C -0.1033(3) 0.6785(2) 1.0324(9) 0.0527(16) Uani 1 1 d . . .
C33 C -0.1694(4) 0.6423(3) 1.2708(9) 0.0598(18) Uani 1 1 d . . .
H33 H -0.2116 0.6341 1.3216 0.072 Uiso 1 1 calc R . .
C34 C -0.1075(4) 0.6303(3) 1.3560(8) 0.0582(18) Uani 1 1 d . . .
H34 H -0.1086 0.6130 1.4626 0.070 Uiso 1 1 calc R . .
C35 C -0.0450(3) 0.6442(3) 1.2826(8) 0.0538(16) Uani 1 1 d . . .
H35 H -0.0040 0.6378 1.3410 0.065 Uiso 1 1 calc R . .
C32 C -0.1667(3) 0.6661(3) 1.1112(9) 0.0596(18) Uani 1 1 d . . .
H32 H -0.2076 0.6743 1.0542 0.072 Uiso 1 1 calc R . .
C28 C 0.0264(3) 0.7077(3) 0.8964(8) 0.0474(16) Uani 1 1 d . . .
H28 H 0.021(3) 0.750(3) 0.916(7) 0.057 Uiso 1 1 calc . . .
C30 C -0.0995(3) 0.7019(3) 0.8551(9) 0.0635(19) Uani 1 1 d . . .
H30A H -0.1062 0.7441 0.8564 0.076 Uiso 1 1 calc R . .
H30B H -0.1358 0.6846 0.7871 0.076 Uiso 1 1 calc R . .
C11 C 0.2203(3) 0.4779(3) 0.4166(7) 0.0574(18) Uani 1 1 d . . .
H11A H 0.2410 0.5164 0.4283 0.069 Uiso 1 1 calc R . .
H11B H 0.2229 0.4583 0.5254 0.069 Uiso 1 1 calc R . .
C12 C 0.1450(3) 0.4844(3) 0.3645(9) 0.067(2) Uani 1 1 d . . .
H12A H 0.1207 0.4481 0.3875 0.081 Uiso 1 1 calc R . .
H12B H 0.1237 0.5152 0.4312 0.081 Uiso 1 1 calc R . .
C29 C -0.0286(3) 0.6874(3) 0.7756(8) 0.0547(17) Uani 1 1 d . . .
H29A H -0.0246 0.6455 0.7567 0.066 Uiso 1 1 calc R . .
H29B H -0.0237 0.7073 0.6677 0.066 Uiso 1 1 calc R . .
C10 C 0.2597(3) 0.4428(3) 0.2861(7) 0.0451(15) Uani 1 1 d . . .
H10 H 0.238(3) 0.405(2) 0.272(7) 0.054 Uiso 1 1 calc . . .
C3 C 0.5623(3) 0.3355(3) 0.6518(9) 0.0572(17) Uani 1 1 d . . .
H3 H 0.5795 0.2985 0.6777 0.069 Uiso 1 1 calc R . .
C8 C 0.3359(3) 0.4335(3) 0.3290(7) 0.0433(15) Uani 1 1 d . . .
H8 H 0.356(3) 0.472(3) 0.359(7) 0.052 Uiso 1 1 calc . . .
C1 C 0.4663(3) 0.4011(2) 0.6324(7) 0.0448(14) Uani 1 1 d . . .
C4 C 0.6076(3) 0.3789(3) 0.5959(8) 0.0574(18) Uani 1 1 d . . .
C2 C 0.4921(3) 0.3461(3) 0.6698(8) 0.0555(17) Uani 1 1 d . . .
H2 H 0.4628 0.3165 0.7067 0.067 Uiso 1 1 calc R . .
C6 C 0.5111(4) 0.4441(3) 0.5749(9) 0.070(2) Uani 1 1 d . . .
H6 H 0.4939 0.4811 0.5491 0.084 Uiso 1 1 calc R . .
C5 C 0.5810(4) 0.4332(3) 0.5549(10) 0.075(2) Uani 1 1 d . . .
H5 H 0.6099 0.4625 0.5140 0.090 Uiso 1 1 calc R . .
C20 C 0.2503(3) 0.6317(3) 0.5973(8) 0.0578(18) Uani 1 1 d . . .
H20 H 0.2179 0.6034 0.6264 0.069 Uiso 1 1 calc R . .
C19 C 0.2291(3) 0.6850(2) 0.5337(7) 0.0427(14) Uani 1 1 d . . .
C22 C 0.3692(3) 0.6621(3) 0.5764(9) 0.0598(19) Uani 1 1 d . . .
C24 C 0.2782(3) 0.7270(3) 0.4936(9) 0.0555(16) Uani 1 1 d . . .
H24 H 0.2643 0.7633 0.4519 0.067 Uiso 1 1 calc R . .
C21 C 0.3197(4) 0.6204(3) 0.6179(9) 0.067(2) Uani 1 1 d . . .
H21 H 0.3336 0.5842 0.6603 0.081 Uiso 1 1 calc R . .
C23 C 0.3473(3) 0.7155(3) 0.5150(9) 0.0588(17) Uani 1 1 d . . .
H23 H 0.3796 0.7441 0.4876 0.071 Uiso 1 1 calc R . .
C26 C 0.1003(3) 0.6960(3) 0.8387(8) 0.0474(16) Uani 1 1 d . . .
H26 H 0.103(3) 0.654(2) 0.809(8) 0.057 Uiso 1 1 calc . . .
C27 C 0.1550(3) 0.7073(3) 0.9679(7) 0.0460(16) Uani 1 1 d . . .
H27A H 0.1482 0.6814 1.0641 0.055 Uiso 1 1 calc R . .
H27B H 0.1999 0.6989 0.9195 0.055 Uiso 1 1 calc R . .
O8 O 0.1529(2) 0.7671(2) 1.0236(6) 0.0548(12) Uani 1 1 d . . .
O1 O 0.3520(2) 0.3746(2) 0.7817(5) 0.0583(12) Uani 1 1 d . . .
S2 S 0.14048(8) 0.69977(7) 0.50975(19) 0.0468(4) Uani 1 1 d . . .
O6 O 0.1337(2) 0.74454(19) 0.3804(5) 0.0568(12) Uani 1 1 d . . .
O5 O 0.1064(2) 0.64339(17) 0.4913(6) 0.0582(12) Uani 1 1 d . . .
S1 S 0.37706(8) 0.41460(7) 0.6532(2) 0.0510(4) Uani 1 1 d . . .
O2 O 0.3678(2) 0.47686(18) 0.6758(6) 0.0663(13) Uani 1 1 d . . .
N1 N 0.3386(2) 0.3957(2) 0.4802(6) 0.0469(13) Uani 1 1 d . . .
N2 N 0.1113(3) 0.7293(2) 0.6806(6) 0.0437(13) Uani 1 1 d . . .
C9 C 0.3784(3) 0.4078(3) 0.1863(8) 0.0543(17) Uani 1 1 d . . .
H9A H 0.3781 0.4343 0.0903 0.065 Uiso 1 1 calc R . .
H9B H 0.4257 0.4028 0.2231 0.065 Uiso 1 1 calc R . .
O4 O 0.3502(2) 0.35228(19) 0.1372(6) 0.0606(13) Uani 1 1 d . . .
C25 C 0.4454(3) 0.6496(3) 0.6046(10) 0.085(2) Uani 1 1 d . . .
H25A H 0.4725 0.6794 0.5503 0.127 Uiso 1 1 calc R . .
H25B H 0.4568 0.6120 0.5574 0.127 Uiso 1 1 calc R . .
H25C H 0.4551 0.6495 0.7238 0.127 Uiso 1 1 calc R . .
C7 C 0.6834(4) 0.3666(3) 0.5856(11) 0.084(2) Uani 1 1 d . . .
H7A H 0.7059 0.3979 0.5262 0.125 Uiso 1 1 calc R . .
H7B H 0.6907 0.3304 0.5261 0.125 Uiso 1 1 calc R . .
H7C H 0.7020 0.3635 0.6978 0.125 Uiso 1 1 calc R . .
O3 O 0.2593(2) 0.47353(17) 0.1250(5) 0.0531(10) Uani 1 1 d . . .
C18 C 0.1954(3) 0.4932(2) 0.0712(7) 0.0454(15) Uani 1 1 d . . .
O7 O 0.0219(2) 0.67765(18) 1.0574(5) 0.0549(11) Uani 1 1 d . . .
H2A H 0.122(3) 0.763(3) 0.699(9) 0.06(2) Uiso 1 1 d . . .
H8A H 0.153(3) 0.768(3) 1.123(8) 0.046(19) Uiso 1 1 d . . .
H4A H 0.361(4) 0.341(4) 0.031(14) 0.13(3) Uiso 1 1 d . . .
H1A H 0.340(4) 0.353(4) 0.488(13) 0.13(3) Uiso 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C13 C14 1.387(9) . ?
C13 C18 1.400(9) . ?
C13 C12 1.505(9) . ?
C16 C15 1.374(10) . ?
C16 C17 1.397(9) . ?
C16 H16 0.9300 . ?
C15 C14 1.386(10) . ?
C15 H15 0.9300 . ?
C17 C18 1.393(8) . ?
C17 H17 0.9300 . ?
C14 H14 0.9300 . ?
C36 C35 1.368(9) . ?
C36 C31 1.378(8) . ?
C36 O7 1.400(7) . ?
C31 C32 1.408(9) . ?
C31 C30 1.500(9) . ?
C33 C32 1.375(10) . ?
C33 C34 1.404(9) . ?
C33 H33 0.9300 . ?
C34 C35 1.382(9) . ?
C34 H34 0.9300 . ?
C35 H35 0.9300 . ?
C32 H32 0.9300 . ?
C28 O7 1.448(7) . ?
C28 C29 1.505(8) . ?
C28 C26 1.528(8) . ?
C28 H28 0.98(6) . ?
C30 C29 1.548(9) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C11 C10 1.512(8) . ?
C11 C12 1.526(8) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C10 O3 1.452(7) . ?
C10 C8 1.532(8) . ?
C10 H10 1.04(5) . ?
C3 C2 1.390(8) . ?
C3 C4 1.395(9) . ?
C3 H3 0.9300 . ?
C8 N1 1.473(7) . ?
C8 C9 1.515(8) . ?
C8 H8 0.94(6) . ?
C1 C2 1.383(8) . ?
C1 C6 1.387(8) . ?
C1 S1 1.766(6) . ?
C4 C5 1.380(9) . ?
C4 C7 1.500(9) . ?
C2 H2 0.9300 . ?
C6 C5 1.389(9) . ?
C6 H6 0.9300 . ?
C5 H5 0.9300 . ?
C20 C19 1.379(7) . ?
C20 C21 1.380(9) . ?
C20 H20 0.9300 . ?
C19 C24 1.388(8) . ?
C19 S2 1.762(6) . ?
C22 C23 1.378(9) . ?
C22 C21 1.391(9) . ?
C22 C25 1.523(9) . ?
C24 C23 1.378(8) . ?
C24 H24 0.9300 . ?
C21 H21 0.9300 . ?
C23 H23 0.9300 . ?
C26 N2 1.477(7) . ?
C26 C27 1.494(8) . ?
C26 H26 0.99(5) . ?
C27 O8 1.435(7) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
O8 H8A 0.78(6) . ?
O1 S1 1.448(4) . ?
S2 O6 1.450(4) . ?
S2 O5 1.453(4) . ?
S2 N2 1.611(5) . ?
S1 O2 1.442(4) . ?
S1 N1 1.616(5) . ?
N1 H1A 0.98(8) . ?
N2 H2A 0.81(6) . ?
C9 O4 1.433(7) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
O4 H4A 0.90(10) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
O3 C18 1.386(7) . ?

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
C14 C13 C18 117.5(6) . . ?
C14 C13 C12 122.0(6) . . ?
C18 C13 C12 120.5(6) . . ?
C15 C16 C17 121.7(7) . . ?
C15 C16 H16 119.2 . . ?
C17 C16 H16 119.2 . . ?
C16 C15 C14 118.5(7) . . ?
C16 C15 H15 120.7 . . ?
C14 C15 H15 120.7 . . ?
C18 C17 C16 118.2(7) . . ?
C18 C17 H17 120.9 . . ?
C16 C17 H17 120.9 . . ?
C15 C14 C13 122.5(8) . . ?
C15 C14 H14 118.8 . . ?
C13 C14 H14 118.8 . . ?
C35 C36 C31 122.6(6) . . ?
C35 C36 O7 114.7(6) . . ?
C31 C36 O7 122.7(5) . . ?
C36 C31 C32 117.6(6) . . ?
C36 C31 C30 120.5(6) . . ?
C32 C31 C30 121.8(6) . . ?
C32 C33 C34 119.0(6) . . ?
C32 C33 H33 120.5 . . ?
C34 C33 H33 120.5 . . ?
C35 C34 C33 120.4(6) . . ?
C35 C34 H34 119.8 . . ?
C33 C34 H34 119.8 . . ?
C36 C35 C34 119.1(6) . . ?
C36 C35 H35 120.4 . . ?
C34 C35 H35 120.4 . . ?
C33 C32 C31 121.2(7) . . ?
C33 C32 H32 119.4 . . ?
C31 C32 H32 119.4 . . ?
O7 C28 C29 111.6(5) . . ?
O7 C28 C26 103.7(5) . . ?
C29 C28 C26 115.0(5) . . ?
O7 C28 H28 102(4) . . ?
C29 C28 H28 112(3) . . ?
C26 C28 H28 112(3) . . ?
C31 C30 C29 110.3(5) . . ?
C31 C30 H30A 109.6 . . ?
C29 C30 H30A 109.6 . . ?
C31 C30 H30B 109.6 . . ?
C29 C30 H30B 109.6 . . ?
H30A C30 H30B 108.1 . . ?
C10 C11 C12 110.7(5) . . ?
C10 C11 H11A 109.5 . . ?
C12 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C12 C11 H11B 109.5 . . ?
H11A C11 H11B 108.1 . . ?
C13 C12 C11 111.2(5) . . ?
C13 C12 H12A 109.4 . . ?
C11 C12 H12A 109.4 . . ?
C13 C12 H12B 109.4 . . ?
C11 C12 H12B 109.4 . . ?
H12A C12 H12B 108.0 . . ?
C28 C29 C30 107.9(5) . . ?
C28 C29 H29A 110.1 . . ?
C30 C29 H29A 110.1 . . ?
C28 C29 H29B 110.1 . . ?
C30 C29 H29B 110.1 . . ?
H29A C29 H29B 108.4 . . ?
O3 C10 C11 109.8(5) . . ?
O3 C10 C8 105.4(5) . . ?
C11 C10 C8 114.2(5) . . ?
O3 C10 H10 106(3) . . ?
C11 C10 H10 113(3) . . ?
C8 C10 H10 108(3) . . ?
C2 C3 C4 121.7(6) . . ?
C2 C3 H3 119.1 . . ?
C4 C3 H3 119.1 . . ?
N1 C8 C9 110.9(5) . . ?
N1 C8 C10 107.1(5) . . ?
C9 C8 C10 114.5(5) . . ?
N1 C8 H8 100(4) . . ?
C9 C8 H8 105(4) . . ?
C10 C8 H8 119(3) . . ?
C2 C1 C6 118.9(6) . . ?
C2 C1 S1 119.6(5) . . ?
C6 C1 S1 121.5(5) . . ?
C5 C4 C3 118.4(6) . . ?
C5 C4 C7 121.5(6) . . ?
C3 C4 C7 120.1(6) . . ?
C1 C2 C3 119.4(6) . . ?
C1 C2 H2 120.3 . . ?
C3 C2 H2 120.3 . . ?
C1 C6 C5 121.5(6) . . ?
C1 C6 H6 119.2 . . ?
C5 C6 H6 119.2 . . ?
C4 C5 C6 120.0(7) . . ?
C4 C5 H5 120.0 . . ?
C6 C5 H5 120.0 . . ?
C19 C20 C21 120.0(6) . . ?
C19 C20 H20 120.0 . . ?
C21 C20 H20 120.0 . . ?
C20 C19 C24 119.0(6) . . ?
C20 C19 S2 120.0(5) . . ?
C24 C19 S2 120.9(5) . . ?
C23 C22 C21 118.3(6) . . ?
C23 C22 C25 121.1(6) . . ?
C21 C22 C25 120.6(7) . . ?
C23 C24 C19 120.7(6) . . ?
C23 C24 H24 119.7 . . ?
C19 C24 H24 119.7 . . ?
C20 C21 C22 121.2(6) . . ?
C20 C21 H21 119.4 . . ?
C22 C21 H21 119.4 . . ?
C24 C23 C22 120.8(6) . . ?
C24 C23 H23 119.6 . . ?
C22 C23 H23 119.6 . . ?
N2 C26 C27 112.8(5) . . ?
N2 C26 C28 107.3(5) . . ?
C27 C26 C28 115.6(5) . . ?
N2 C26 H26 106(4) . . ?
C27 C26 H26 104(4) . . ?
C28 C26 H26 111(3) . . ?
O8 C27 C26 110.6(5) . . ?
O8 C27 H27A 109.5 . . ?
C26 C27 H27A 109.5 . . ?
O8 C27 H27B 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 108.1 . . ?
C27 O8 H8A 109(4) . . ?
O6 S2 O5 120.7(3) . . ?
O6 S2 N2 105.3(3) . . ?
O5 S2 N2 107.1(3) . . ?
O6 S2 C19 107.4(3) . . ?
O5 S2 C19 106.6(3) . . ?
N2 S2 C19 109.5(3) . . ?
O2 S1 O1 119.4(3) . . ?
O2 S1 N1 108.0(3) . . ?
O1 S1 N1 105.6(3) . . ?
O2 S1 C1 107.7(3) . . ?
O1 S1 C1 106.6(3) . . ?
N1 S1 C1 109.2(3) . . ?
C8 N1 S1 123.1(4) . . ?
C8 N1 H1A 129(6) . . ?
S1 N1 H1A 102(6) . . ?
C26 N2 S2 123.0(4) . . ?
C26 N2 H2A 112(5) . . ?
S2 N2 H2A 117(5) . . ?
O4 C9 C8 109.6(5) . . ?
O4 C9 H9A 109.7 . . ?
C8 C9 H9A 109.7 . . ?
O4 C9 H9B 109.7 . . ?
C8 C9 H9B 109.7 . . ?
H9A C9 H9B 108.2 . . ?
C9 O4 H4A 114(6) . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C18 O3 C10 115.5(4) . . ?
O3 C18 C17 115.2(6) . . ?
O3 C18 C13 123.2(5) . . ?
C17 C18 C13 121.6(7) . . ?
C36 O7 C28 117.4(5) . . ?

_diffrn_measured_fraction_theta_max 0.986
_diffrn_reflns_theta_full        27.92
_diffrn_measured_fraction_theta_full 0.986
_refine_diff_density_max         0.442
_refine_diff_density_min         -0.383
_refine_diff_density_rms         0.065
