# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2014

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#                                CCDC 
# 
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# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
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#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
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#  except for the purpose of generating routine backup copies
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data_shelxl

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C18 H23 N3 O8 S'
_chemical_formula_sum            'C18 H23 N3 O8 S'
_chemical_formula_weight         441.45

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   'P 21'
_symmetry_space_group_name_Hall  'P 2yb'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   9.9038(14)
_cell_length_b                   13.785(3)
_cell_length_c                   16.149(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 101.077(15)
_cell_angle_gamma                90.00
_cell_volume                     2163.7(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.14
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.355
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             928
_exptl_absorpt_coefficient_mu    0.198
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9540
_exptl_absorpt_correction_T_max  0.9728
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(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  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            13901
_diffrn_reflns_av_R_equivalents  0.0420
_diffrn_reflns_av_sigmaI/netI    0.0735
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.97
_diffrn_reflns_theta_max         25.00
_reflns_number_total             6745
_reflns_number_gt                4723
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0401P)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    constr
_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   0.05(8)
_refine_ls_number_reflns         6745
_refine_ls_number_parameters     549
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0845
_refine_ls_R_factor_gt           0.0545
_refine_ls_wR_factor_ref         0.1118
_refine_ls_wR_factor_gt          0.0992
_refine_ls_goodness_of_fit_ref   0.990
_refine_ls_restrained_S_all      0.990
_refine_ls_shift/su_max          0.006
_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
C1 C 0.6676(6) 0.3524(6) -0.5674(4) 0.123(3) Uani 1 1 d . . .
H1A H 0.6850 0.3714 -0.6215 0.184 Uiso 1 1 calc R . .
H1B H 0.6755 0.2832 -0.5616 0.184 Uiso 1 1 calc R . .
H1C H 0.7333 0.3830 -0.5238 0.184 Uiso 1 1 calc R . .
C2 C 0.5266(6) 0.3828(5) -0.5599(4) 0.0810(16) Uani 1 1 d . . .
C3 C 0.3023(4) 0.3298(3) -0.5587(3) 0.0520(12) Uani 1 1 d . . .
H3A H 0.2598 0.3646 -0.6092 0.062 Uiso 1 1 calc R . .
H3B H 0.3003 0.3711 -0.5103 0.062 Uiso 1 1 calc R . .
C4 C 0.2238(4) 0.2361(3) -0.5510(3) 0.0440(10) Uani 1 1 d . . .
C5 C 0.2813(4) 0.1835(3) -0.4696(3) 0.0471(11) Uani 1 1 d . . .
H5A H 0.2298 0.1245 -0.4654 0.057 Uiso 1 1 calc R . .
H5B H 0.3770 0.1665 -0.4675 0.057 Uiso 1 1 calc R . .
C6 C 0.2091(4) 0.1701(3) -0.6290(3) 0.0502(11) Uani 1 1 d . . .
H6 H 0.2144 0.2093 -0.6789 0.060 Uiso 1 1 calc R . .
C7 C 0.0663(5) 0.1286(3) -0.6372(3) 0.0567(12) Uani 1 1 d . . .
H7 H 0.0239 0.1136 -0.6957 0.068 Uiso 1 1 calc R . .
C8 C -0.0133(5) 0.2062(3) -0.5979(3) 0.0581(12) Uani 1 1 d . . .
H8 H -0.0761 0.2418 -0.6418 0.070 Uiso 1 1 calc R . .
C9 C -0.0601(5) 0.0548(3) -0.5494(4) 0.0680(14) Uani 1 1 d . . .
C10 C -0.0326(6) 0.0157(4) -0.4597(4) 0.0916(19) Uani 1 1 d . . .
H10A H 0.0441 0.0495 -0.4268 0.137 Uiso 1 1 calc R . .
H10B H -0.0120 -0.0523 -0.4605 0.137 Uiso 1 1 calc R . .
H10C H -0.1126 0.0252 -0.4352 0.137 Uiso 1 1 calc R . .
C11 C -0.1773(6) 0.0059(4) -0.6049(4) 0.0940(19) Uani 1 1 d . . .
H11A H -0.2594 0.0149 -0.5824 0.141 Uiso 1 1 calc R . .
H11B H -0.1581 -0.0622 -0.6077 0.141 Uiso 1 1 calc R . .
H11C H -0.1902 0.0334 -0.6605 0.141 Uiso 1 1 calc R . .
C12 C 0.5204(4) 0.2370(3) -0.3154(2) 0.0431(10) Uani 1 1 d . . .
C13 C 0.6057(5) 0.1590(3) -0.3103(3) 0.0608(13) Uani 1 1 d . . .
H13 H 0.5730 0.0969 -0.3031 0.073 Uiso 1 1 calc R . .
C14 C 0.7420(5) 0.1737(4) -0.3159(3) 0.0692(15) Uani 1 1 d . . .
H14 H 0.8011 0.1207 -0.3115 0.083 Uiso 1 1 calc R . .
C15 C 0.7922(5) 0.2644(4) -0.3278(3) 0.0614(13) Uani 1 1 d . . .
C16 C 0.7045(5) 0.3411(4) -0.3326(3) 0.0731(15) Uani 1 1 d . . .
H16 H 0.7373 0.4032 -0.3394 0.088 Uiso 1 1 calc R . .
C17 C 0.5678(5) 0.3290(3) -0.3274(3) 0.0667(14) Uani 1 1 d . . .
H17 H 0.5087 0.3820 -0.3319 0.080 Uiso 1 1 calc R . .
C18 C 0.9424(5) 0.2783(5) -0.3343(4) 0.105(2) Uani 1 1 d . . .
H18A H 0.9735 0.3406 -0.3117 0.157 Uiso 1 1 calc R . .
H18B H 0.9511 0.2748 -0.3924 0.157 Uiso 1 1 calc R . .
H18C H 0.9971 0.2283 -0.3028 0.157 Uiso 1 1 calc R . .
C19 C 0.6109(5) 0.6135(4) -0.0819(4) 0.0902(18) Uani 1 1 d . . .
H19A H 0.7053 0.5969 -0.0604 0.135 Uiso 1 1 calc R . .
H19B H 0.5989 0.6823 -0.0773 0.135 Uiso 1 1 calc R . .
H19C H 0.5866 0.5946 -0.1401 0.135 Uiso 1 1 calc R . .
C20 C 0.5193(4) 0.5610(3) -0.0314(3) 0.0572(12) Uani 1 1 d . . .
C21 C 0.5379(5) 0.5964(4) 0.0573(3) 0.0777(15) Uani 1 1 d . . .
H21A H 0.4781 0.5610 0.0866 0.117 Uiso 1 1 calc R . .
H21B H 0.5159 0.6642 0.0573 0.117 Uiso 1 1 calc R . .
H21C H 0.6317 0.5868 0.0850 0.117 Uiso 1 1 calc R . .
C22 C 0.4477(4) 0.4146(3) -0.0915(3) 0.0498(11) Uani 1 1 d . . .
H22 H 0.4901 0.3823 -0.1342 0.060 Uiso 1 1 calc R . .
C23 C 0.3480(4) 0.4932(3) -0.1317(3) 0.0491(11) Uani 1 1 d . . .
H23 H 0.3626 0.5122 -0.1878 0.059 Uiso 1 1 calc R . .
C24 C 0.2062(4) 0.4502(3) -0.1338(3) 0.0480(11) Uani 1 1 d . . .
H24 H 0.1769 0.4152 -0.1870 0.058 Uiso 1 1 calc R . .
C25 C 0.2291(4) 0.3769(3) -0.0601(3) 0.0420(10) Uani 1 1 d . . .
C26 C 0.1491(4) 0.2834(3) -0.0793(3) 0.0516(12) Uani 1 1 d . . .
H26A H 0.1657 0.2557 -0.1316 0.062 Uiso 1 1 calc R . .
H26B H 0.1780 0.2368 -0.0344 0.062 Uiso 1 1 calc R . .
C27 C -0.0776(6) 0.2305(5) -0.0776(4) 0.0763(16) Uani 1 1 d . . .
C28 C -0.2247(5) 0.2620(5) -0.0851(4) 0.108(2) Uani 1 1 d . . .
H28A H -0.2789 0.2082 -0.0723 0.162 Uiso 1 1 calc R . .
H28B H -0.2595 0.2839 -0.1416 0.162 Uiso 1 1 calc R . .
H28C H -0.2297 0.3139 -0.0461 0.162 Uiso 1 1 calc R . .
C29 C 0.2052(4) 0.4232(3) 0.0211(3) 0.0470(11) Uani 1 1 d . . .
H29A H 0.2591 0.4820 0.0331 0.056 Uiso 1 1 calc R . .
H29B H 0.1088 0.4390 0.0171 0.056 Uiso 1 1 calc R . .
C30 C 0.0580(4) 0.3679(3) 0.1781(3) 0.0478(10) Uani 1 1 d . . .
C31 C -0.0122(5) 0.4473(4) 0.2005(3) 0.0695(15) Uani 1 1 d . . .
H31 H 0.0329 0.5061 0.2136 0.083 Uiso 1 1 calc R . .
C32 C -0.1498(5) 0.4384(4) 0.2032(4) 0.0735(16) Uani 1 1 d . . .
H32 H -0.1957 0.4909 0.2210 0.088 Uiso 1 1 calc R . .
C33 C -0.2209(5) 0.3542(4) 0.1805(3) 0.0626(13) Uani 1 1 d . . .
C34 C -0.3736(5) 0.3461(5) 0.1806(4) 0.101(2) Uani 1 1 d . . .
H34A H -0.4016 0.3992 0.2119 0.152 Uiso 1 1 calc R . .
H34B H -0.3917 0.2859 0.2063 0.152 Uiso 1 1 calc R . .
H34C H -0.4241 0.3482 0.1236 0.152 Uiso 1 1 calc R . .
C35 C -0.1489(5) 0.2765(4) 0.1570(3) 0.0675(14) Uani 1 1 d . . .
H35 H -0.1948 0.2184 0.1417 0.081 Uiso 1 1 calc R . .
C36 C -0.0105(5) 0.2830(4) 0.1559(3) 0.0630(14) Uani 1 1 d . . .
H36 H 0.0362 0.2297 0.1400 0.076 Uiso 1 1 calc R . .
N1 N 0.5064(6) 0.1120(5) -0.6832(4) 0.127(2) Uani 1 1 d . . .
N2 N 0.4110(5) 0.1074(3) -0.6541(3) 0.0753(13) Uani 1 1 d . . .
N3 N 0.3137(4) 0.0922(3) -0.6199(3) 0.0652(11) Uani 1 1 d . . .
N4 N 0.1067(4) 0.5282(3) -0.1277(3) 0.0584(10) Uani 1 1 d . . .
N5 N -0.0143(5) 0.5084(3) -0.1524(3) 0.0662(12) Uani 1 1 d . . .
N6 N -0.1302(5) 0.5015(4) -0.1754(3) 0.1017(18) Uani 1 1 d . . .
O1 O -0.0859(4) 0.1567(2) -0.5458(3) 0.0911(13) Uani 1 1 d . . .
O2 O 0.0649(3) 0.0480(2) -0.5820(2) 0.0589(8) Uani 1 1 d . . .
O3 O 0.0854(3) 0.2689(2) -0.55194(19) 0.0547(8) Uani 1 1 d . . .
O4 O 0.2691(3) 0.2492(2) -0.40101(18) 0.0532(8) Uani 1 1 d . . .
O5 O 0.3201(3) 0.1236(3) -0.2927(2) 0.0804(11) Uani 1 1 d . . .
O6 O 0.3051(3) 0.2970(3) -0.2588(2) 0.0835(11) Uani 1 1 d . . .
O7 O 0.4890(5) 0.4630(3) -0.5552(4) 0.1261(19) Uani 1 1 d . . .
O8 O 0.4406(3) 0.3059(2) -0.5628(2) 0.0622(9) Uani 1 1 d . . .
O9 O 0.3043(3) 0.2949(3) 0.2266(2) 0.0791(11) Uani 1 1 d . . .
O10 O 0.2812(3) 0.4720(3) 0.1988(2) 0.0779(11) Uani 1 1 d . . .
O11 O 0.2490(3) 0.35057(19) 0.08660(17) 0.0524(8) Uani 1 1 d . . .
O12 O -0.0348(5) 0.1509(4) -0.0664(4) 0.148(2) Uani 1 1 d . . .
O13 O 0.0051(3) 0.3053(2) -0.0864(2) 0.0631(9) Uani 1 1 d . . .
O14 O 0.3700(3) 0.34749(19) -0.05279(18) 0.0503(8) Uani 1 1 d . . .
O15 O 0.5461(3) 0.4587(2) -0.0317(2) 0.0730(10) Uani 1 1 d . . .
O16 O 0.3779(3) 0.5700(2) -0.0714(2) 0.0575(8) Uani 1 1 d . . .
S1 S 0.34668(12) 0.22233(10) -0.30973(8) 0.0576(3) Uani 1 1 d . . .
S2 S 0.23541(12) 0.37482(10) 0.17929(8) 0.0571(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
C1 C2 1.485(8) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 O7 1.174(7) . ?
C2 O8 1.355(6) . ?
C3 O8 1.423(5) . ?
C3 C4 1.525(5) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 O3 1.441(5) . ?
C4 C5 1.513(5) . ?
C4 C6 1.539(6) . ?
C5 O4 1.453(4) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 N3 1.480(5) . ?
C6 C7 1.507(6) . ?
C6 H6 0.9800 . ?
C7 O2 1.426(5) . ?
C7 C8 1.537(6) . ?
C7 H7 0.9800 . ?
C8 O1 1.387(5) . ?
C8 O3 1.405(5) . ?
C8 H8 0.9800 . ?
C9 O1 1.431(5) . ?
C9 O2 1.438(5) . ?
C9 C11 1.485(7) . ?
C9 C10 1.520(7) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 C13 1.360(6) . ?
C12 C17 1.378(6) . ?
C12 S1 1.752(4) . ?
C13 C14 1.386(6) . ?
C13 H13 0.9300 . ?
C14 C15 1.373(7) . ?
C14 H14 0.9300 . ?
C15 C16 1.361(6) . ?
C15 C18 1.523(6) . ?
C16 C17 1.383(6) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 C20 1.516(6) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 O16 1.431(5) . ?
C20 O15 1.436(5) . ?
C20 C21 1.490(6) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 O15 1.375(5) . ?
C22 O14 1.423(5) . ?
C22 C23 1.525(6) . ?
C22 H22 0.9800 . ?
C23 O16 1.431(5) . ?
C23 C24 1.519(6) . ?
C23 H23 0.9800 . ?
C24 N4 1.474(5) . ?
C24 C25 1.544(6) . ?
C24 H24 0.9800 . ?
C25 O14 1.435(4) . ?
C25 C26 1.514(6) . ?
C25 C29 1.517(5) . ?
C26 O13 1.441(5) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 O12 1.177(7) . ?
C27 O13 1.341(6) . ?
C27 C28 1.503(8) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 O11 1.460(5) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 C36 1.366(6) . ?
C30 C31 1.382(6) . ?
C30 S2 1.756(4) . ?
C31 C32 1.377(6) . ?
C31 H31 0.9300 . ?
C32 C33 1.370(7) . ?
C32 H32 0.9300 . ?
C33 C35 1.380(7) . ?
C33 C34 1.517(6) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 C36 1.377(6) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
N1 N2 1.134(5) . ?
N2 N3 1.218(5) . ?
N4 N5 1.219(5) . ?
N5 N6 1.140(6) . ?
O4 S1 1.570(3) . ?
O5 S1 1.423(3) . ?
O6 S1 1.427(3) . ?
O9 S2 1.437(3) . ?
O10 S2 1.430(4) . ?
O11 S2 1.565(3) . ?

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
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O7 C2 O8 122.3(5) . . ?
O7 C2 C1 125.9(6) . . ?
O8 C2 C1 111.8(6) . . ?
O8 C3 C4 108.5(3) . . ?
O8 C3 H3A 110.0 . . ?
C4 C3 H3A 110.0 . . ?
O8 C3 H3B 110.0 . . ?
C4 C3 H3B 110.0 . . ?
H3A C3 H3B 108.4 . . ?
O3 C4 C5 111.0(3) . . ?
O3 C4 C3 103.4(3) . . ?
C5 C4 C3 111.4(4) . . ?
O3 C4 C6 103.7(3) . . ?
C5 C4 C6 112.9(3) . . ?
C3 C4 C6 113.8(3) . . ?
O4 C5 C4 106.9(3) . . ?
O4 C5 H5A 110.3 . . ?
C4 C5 H5A 110.3 . . ?
O4 C5 H5B 110.3 . . ?
C4 C5 H5B 110.3 . . ?
H5A C5 H5B 108.6 . . ?
N3 C6 C7 111.1(4) . . ?
N3 C6 C4 113.1(4) . . ?
C7 C6 C4 103.6(3) . . ?
N3 C6 H6 109.6 . . ?
C7 C6 H6 109.6 . . ?
C4 C6 H6 109.6 . . ?
O2 C7 C6 111.3(4) . . ?
O2 C7 C8 102.5(3) . . ?
C6 C7 C8 104.3(4) . . ?
O2 C7 H7 112.7 . . ?
C6 C7 H7 112.7 . . ?
C8 C7 H7 112.7 . . ?
O1 C8 O3 111.8(4) . . ?
O1 C8 C7 106.0(4) . . ?
O3 C8 C7 106.6(4) . . ?
O1 C8 H8 110.8 . . ?
O3 C8 H8 110.8 . . ?
C7 C8 H8 110.8 . . ?
O1 C9 O2 104.6(3) . . ?
O1 C9 C11 110.2(5) . . ?
O2 C9 C11 112.2(4) . . ?
O1 C9 C10 108.1(4) . . ?
O2 C9 C10 108.4(5) . . ?
C11 C9 C10 113.0(4) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C12 C17 120.8(4) . . ?
C13 C12 S1 120.7(3) . . ?
C17 C12 S1 118.5(3) . . ?
C12 C13 C14 118.8(4) . . ?
C12 C13 H13 120.6 . . ?
C14 C13 H13 120.6 . . ?
C15 C14 C13 121.8(5) . . ?
C15 C14 H14 119.1 . . ?
C13 C14 H14 119.1 . . ?
C16 C15 C14 118.1(4) . . ?
C16 C15 C18 121.3(5) . . ?
C14 C15 C18 120.6(5) . . ?
C15 C16 C17 121.6(4) . . ?
C15 C16 H16 119.2 . . ?
C17 C16 H16 119.2 . . ?
C12 C17 C16 118.9(4) . . ?
C12 C17 H17 120.5 . . ?
C16 C17 H17 120.5 . . ?
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 . . ?
C20 C19 H19A 109.5 . . ?
C20 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C20 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O16 C20 O15 104.4(3) . . ?
O16 C20 C21 109.6(4) . . ?
O15 C20 C21 109.6(4) . . ?
O16 C20 C19 110.5(4) . . ?
O15 C20 C19 109.7(4) . . ?
C21 C20 C19 112.7(4) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O15 C22 O14 110.4(4) . . ?
O15 C22 C23 107.4(4) . . ?
O14 C22 C23 106.8(3) . . ?
O15 C22 H22 110.7 . . ?
O14 C22 H22 110.7 . . ?
C23 C22 H22 110.7 . . ?
O16 C23 C24 111.9(4) . . ?
O16 C23 C22 101.7(4) . . ?
C24 C23 C22 104.6(3) . . ?
O16 C23 H23 112.6 . . ?
C24 C23 H23 112.6 . . ?
C22 C23 H23 112.6 . . ?
N4 C24 C23 109.9(4) . . ?
N4 C24 C25 115.3(3) . . ?
C23 C24 C25 103.9(3) . . ?
N4 C24 H24 109.2 . . ?
C23 C24 H24 109.2 . . ?
C25 C24 H24 109.2 . . ?
O14 C25 C26 103.8(3) . . ?
O14 C25 C29 111.0(3) . . ?
C26 C25 C29 111.8(3) . . ?
O14 C25 C24 104.2(3) . . ?
C26 C25 C24 114.0(4) . . ?
C29 C25 C24 111.5(3) . . ?
O13 C26 C25 108.0(3) . . ?
O13 C26 H26A 110.1 . . ?
C25 C26 H26A 110.1 . . ?
O13 C26 H26B 110.1 . . ?
C25 C26 H26B 110.1 . . ?
H26A C26 H26B 108.4 . . ?
O12 C27 O13 121.6(5) . . ?
O12 C27 C28 126.6(5) . . ?
O13 C27 C28 111.8(6) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O11 C29 C25 105.3(3) . . ?
O11 C29 H29A 110.7 . . ?
C25 C29 H29A 110.7 . . ?
O11 C29 H29B 110.7 . . ?
C25 C29 H29B 110.7 . . ?
H29A C29 H29B 108.8 . . ?
C36 C30 C31 119.9(4) . . ?
C36 C30 S2 119.7(4) . . ?
C31 C30 S2 120.4(4) . . ?
C32 C31 C30 119.2(5) . . ?
C32 C31 H31 120.4 . . ?
C30 C31 H31 120.4 . . ?
C33 C32 C31 121.9(4) . . ?
C33 C32 H32 119.1 . . ?
C31 C32 H32 119.1 . . ?
C32 C33 C35 117.7(4) . . ?
C32 C33 C34 121.6(5) . . ?
C35 C33 C34 120.7(5) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C36 C35 C33 121.4(5) . . ?
C36 C35 H35 119.3 . . ?
C33 C35 H35 119.3 . . ?
C30 C36 C35 119.8(5) . . ?
C30 C36 H36 120.1 . . ?
C35 C36 H36 120.1 . . ?
N1 N2 N3 172.7(6) . . ?
N2 N3 C6 115.4(4) . . ?
N5 N4 C24 116.3(4) . . ?
N6 N5 N4 171.9(5) . . ?
C8 O1 C9 109.9(4) . . ?
C7 O2 C9 106.9(3) . . ?
C8 O3 C4 112.1(3) . . ?
C5 O4 S1 118.1(2) . . ?
C2 O8 C3 114.9(4) . . ?
C29 O11 S2 118.6(2) . . ?
C27 O13 C26 116.5(4) . . ?
C22 O14 C25 112.3(3) . . ?
C22 O15 C20 109.3(3) . . ?
C20 O16 C23 107.5(3) . . ?
O5 S1 O6 119.7(2) . . ?
O5 S1 O4 109.35(19) . . ?
O6 S1 O4 103.12(19) . . ?
O5 S1 C12 109.9(2) . . ?
O6 S1 C12 110.0(2) . . ?
O4 S1 C12 103.42(18) . . ?
O10 S2 O9 120.2(2) . . ?
O10 S2 O11 109.21(18) . . ?
O9 S2 O11 103.03(19) . . ?
O10 S2 C30 109.1(2) . . ?
O9 S2 C30 109.6(2) . . ?
O11 S2 C30 104.33(19) . . ?

_diffrn_measured_fraction_theta_max 0.984
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.984
_refine_diff_density_max         0.190
_refine_diff_density_min         -0.173
_refine_diff_density_rms         0.036
_database_code_depnum_ccdc_archive 'CCDC 995894'
