# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_shelxl
_database_code_depnum_ccdc_archive 'CCDC 1494917'
_audit_update_record             
;
2016-10-21 deposited with the CCDC.
2016-11-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
'Ethyl 9-benzyl-3-(tert-butyl)-4-oxo-2-thioxo-6-(m-tolyl)-1-thia-3-azaspiro[4.4]non-7-ene-7-car- Boxylate'
_chemical_name_common            spirocompound
_chemical_melting_point          283
_chemical_formula_moiety         C28H31NO3S2Na1+
_chemical_formula_sum            'C28 H31 N O3 S2'
_chemical_formula_weight         493.66

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           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.588(2)
_cell_length_b                   10.777(2)
_cell_length_c                   12.326(3)
_cell_angle_alpha                76.88(3)
_cell_angle_beta                 77.78(3)
_cell_angle_gamma                72.35(3)
_cell_volume                     1289.7(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    113(2)
_cell_measurement_reflns_used    4050
_cell_measurement_theta_min      2.0429
_cell_measurement_theta_max      27.8904

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.271
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             524
_exptl_absorpt_coefficient_mu    0.236
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.9543
_exptl_absorpt_correction_T_max  0.9722
_exptl_absorpt_process_details   crystalclear

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      113(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_monochromator  confocal
_diffrn_measurement_device_type  'rigaku saturn'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            13062
_diffrn_reflns_av_R_equivalents  0.0359
_diffrn_reflns_av_sigmaI/netI    0.0568
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.04
_diffrn_reflns_theta_max         27.92
_reflns_number_total             6028
_reflns_number_gt                4314
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       crystalclear
_computing_cell_refinement       crystalclear
_computing_data_reduction        crystalclear
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_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., SQUEEZE
;

_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)+(0.0677P)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_number_reflns         6028
_refine_ls_number_parameters     312
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0538
_refine_ls_R_factor_gt           0.0393
_refine_ls_wR_factor_ref         0.1132
_refine_ls_wR_factor_gt          0.1063
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_restrained_S_all      1.013
_refine_ls_shift/su_max          0.001
_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
S1 S 0.30040(4) 1.09331(4) 0.06764(3) 0.01686(11) Uani 1 1 d . . .
S2 S 0.22519(4) 1.37504(4) -0.02228(3) 0.02095(11) Uani 1 1 d . . .
O1 O 0.08919(11) 1.12654(12) 0.34662(9) 0.0221(3) Uani 1 1 d . . .
O2 O 0.17644(12) 0.66438(12) 0.40273(9) 0.0246(3) Uani 1 1 d . . .
O3 O 0.34651(11) 0.64455(12) 0.49427(9) 0.0229(3) Uani 1 1 d . . .
N1 N 0.18678(12) 1.26351(13) 0.20146(10) 0.0150(3) Uani 1 1 d . . .
C1 C 0.27768(15) 1.02685(16) 0.21678(12) 0.0148(3) Uani 1 1 d . . .
C2 C 0.23162(16) 0.89710(16) 0.24663(12) 0.0165(3) Uani 1 1 d . . .
H2 H 0.1328 0.9189 0.2736 0.020 Uiso 1 1 calc R . .
C3 C 0.30452(15) 0.82065(16) 0.34405(12) 0.0158(3) Uani 1 1 d . . .
C4 C 0.39629(15) 0.87392(17) 0.35906(12) 0.0172(3) Uani 1 1 d . . .
H4 H 0.4519 0.8361 0.4158 0.021 Uiso 1 1 calc R . .
C5 C 0.40374(15) 0.99911(16) 0.27810(12) 0.0166(3) Uani 1 1 d . . .
H5 H 0.3874 1.0711 0.3224 0.020 Uiso 1 1 calc R . .
C6 C 0.53993(15) 0.98921(18) 0.20074(12) 0.0196(3) Uani 1 1 d . . .
H6A H 0.5598 0.9145 0.1601 0.024 Uiso 1 1 calc R . .
H6B H 0.5342 1.0712 0.1439 0.024 Uiso 1 1 calc R . .
C7 C 0.65285(16) 0.96908(17) 0.26500(12) 0.0182(3) Uani 1 1 d . . .
C8 C 0.75257(18) 0.85034(19) 0.27578(15) 0.0282(4) Uani 1 1 d . . .
H8 H 0.7494 0.7801 0.2427 0.034 Uiso 1 1 calc R . .
C9 C 0.85705(19) 0.8334(2) 0.33461(17) 0.0349(5) Uani 1 1 d . . .
H9 H 0.9249 0.7519 0.3409 0.042 Uiso 1 1 calc R . .
C10 C 0.86283(18) 0.9339(2) 0.38386(14) 0.0292(4) Uani 1 1 d . . .
H10 H 0.9333 0.9213 0.4252 0.035 Uiso 1 1 calc R . .
C11 C 0.76555(17) 1.0531(2) 0.37279(14) 0.0280(4) Uani 1 1 d . . .
H11 H 0.7698 1.1233 0.4054 0.034 Uiso 1 1 calc R . .
C12 C 0.66139(17) 1.07022(19) 0.31395(14) 0.0246(4) Uani 1 1 d . . .
H12 H 0.5947 1.1524 0.3070 0.030 Uiso 1 1 calc R . .
C13 C 0.17194(15) 1.14032(16) 0.26457(12) 0.0157(3) Uani 1 1 d . . .
C14 C 0.23305(14) 1.25693(17) 0.08838(12) 0.0147(3) Uani 1 1 d . . .
C15 C 0.14523(16) 1.39012(17) 0.25037(13) 0.0188(3) Uani 1 1 d . . .
C16 C 0.12924(19) 1.35681(19) 0.37940(13) 0.0260(4) Uani 1 1 d . . .
H16A H 0.0505 1.3226 0.4087 0.039 Uiso 1 1 calc R . .
H16B H 0.1176 1.4368 0.4097 0.039 Uiso 1 1 calc R . .
H16C H 0.2095 1.2897 0.4023 0.039 Uiso 1 1 calc R . .
C17 C 0.25860(19) 1.45756(19) 0.21027(15) 0.0281(4) Uani 1 1 d . . .
H17A H 0.3427 1.3955 0.2307 0.042 Uiso 1 1 calc R . .
H17B H 0.2379 1.5353 0.2461 0.042 Uiso 1 1 calc R . .
H17C H 0.2680 1.4852 0.1282 0.042 Uiso 1 1 calc R . .
C18 C 0.01426(18) 1.4777(2) 0.21323(16) 0.0337(5) Uani 1 1 d . . .
H18A H 0.0274 1.5038 0.1310 0.050 Uiso 1 1 calc R . .
H18B H -0.0148 1.5569 0.2482 0.050 Uiso 1 1 calc R . .
H18C H -0.0544 1.4291 0.2365 0.050 Uiso 1 1 calc R . .
C19 C 0.26393(16) 0.82253(17) 0.14723(13) 0.0192(3) Uani 1 1 d . . .
C20 C 0.39333(16) 0.74826(18) 0.11296(14) 0.0213(4) Uani 1 1 d . . .
H20 H 0.4635 0.7389 0.1536 0.026 Uiso 1 1 calc R . .
C21 C 0.41975(17) 0.68776(19) 0.01916(14) 0.0248(4) Uani 1 1 d . . .
H21 H 0.5078 0.6366 -0.0041 0.030 Uiso 1 1 calc R . .
C22 C 0.31782(17) 0.70219(19) -0.04003(14) 0.0259(4) Uani 1 1 d . . .
H22 H 0.3377 0.6620 -0.1049 0.031 Uiso 1 1 calc R . .
C23 C 0.18725(17) 0.77358(18) -0.00782(14) 0.0231(4) Uani 1 1 d . . .
C24 C 0.16272(17) 0.83333(17) 0.08751(14) 0.0223(4) Uani 1 1 d . . .
H24 H 0.0741 0.8826 0.1118 0.027 Uiso 1 1 calc R . .
C25 C 0.0767(2) 0.7882(2) -0.07170(16) 0.0375(5) Uani 1 1 d . . .
H25A H 0.0910 0.8438 -0.1456 0.056 Uiso 1 1 calc R . .
H25B H -0.0095 0.8295 -0.0294 0.056 Uiso 1 1 calc R . .
H25C H 0.0761 0.7008 -0.0820 0.056 Uiso 1 1 calc R . .
C26 C 0.26775(15) 0.70278(16) 0.41388(12) 0.0169(3) Uani 1 1 d . . .
C27 C 0.31710(18) 0.52871(19) 0.57036(14) 0.0257(4) Uani 1 1 d . . .
H27A H 0.3623 0.4483 0.5367 0.031 Uiso 1 1 calc R . .
H27B H 0.2193 0.5384 0.5853 0.031 Uiso 1 1 calc R . .
C28 C 0.3679(2) 0.5182(2) 0.67785(15) 0.0339(5) Uani 1 1 d . . .
H28A H 0.4642 0.5115 0.6616 0.051 Uiso 1 1 calc R . .
H28B H 0.3524 0.4392 0.7305 0.051 Uiso 1 1 calc R . .
H28C H 0.3202 0.5969 0.7117 0.051 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 C14 1.7460(18) . ?
S1 C1 1.8083(16) . ?
S2 C14 1.6382(17) . ?
O1 C13 1.2034(19) . ?
O2 C26 1.2040(19) . ?
O3 C26 1.3495(18) . ?
O3 C27 1.455(2) . ?
N1 C14 1.3864(18) . ?
N1 C13 1.414(2) . ?
N1 C15 1.522(2) . ?
C1 C13 1.521(2) . ?
C1 C2 1.560(2) . ?
C1 C5 1.589(2) . ?
C2 C3 1.508(2) . ?
C2 C19 1.538(2) . ?
C2 H2 1.0000 . ?
C3 C4 1.331(2) . ?
C3 C26 1.472(2) . ?
C4 C5 1.497(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.540(2) . ?
C5 H5 1.0000 . ?
C6 C7 1.506(2) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.390(3) . ?
C7 C12 1.394(2) . ?
C8 C9 1.393(2) . ?
C8 H8 0.9500 . ?
C9 C10 1.379(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.381(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.389(2) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C15 C18 1.517(2) . ?
C15 C17 1.526(2) . ?
C15 C16 1.533(2) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C24 1.387(2) . ?
C19 C20 1.393(2) . ?
C20 C21 1.391(2) . ?
C20 H20 0.9500 . ?
C21 C22 1.379(2) . ?
C21 H21 0.9500 . ?
C22 C23 1.386(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.406(2) . ?
C23 C25 1.496(2) . ?
C24 H24 0.9500 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C27 C28 1.501(2) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 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
C14 S1 C1 93.48(8) . . ?
C26 O3 C27 116.72(13) . . ?
C14 N1 C13 111.75(13) . . ?
C14 N1 C15 124.31(13) . . ?
C13 N1 C15 123.73(12) . . ?
C13 C1 C2 111.95(13) . . ?
C13 C1 C5 105.88(12) . . ?
C2 C1 C5 106.78(12) . . ?
C13 C1 S1 102.15(11) . . ?
C2 C1 S1 114.09(10) . . ?
C5 C1 S1 115.74(10) . . ?
C3 C2 C19 113.41(14) . . ?
C3 C2 C1 102.23(12) . . ?
C19 C2 C1 113.46(13) . . ?
C3 C2 H2 109.2 . . ?
C19 C2 H2 109.2 . . ?
C1 C2 H2 109.2 . . ?
C4 C3 C26 126.66(14) . . ?
C4 C3 C2 113.18(14) . . ?
C26 C3 C2 120.12(13) . . ?
C3 C4 C5 113.75(14) . . ?
C3 C4 H4 123.1 . . ?
C5 C4 H4 123.1 . . ?
C4 C5 C6 113.53(14) . . ?
C4 C5 C1 101.73(12) . . ?
C6 C5 C1 115.93(12) . . ?
C4 C5 H5 108.4 . . ?
C6 C5 H5 108.4 . . ?
C1 C5 H5 108.4 . . ?
C7 C6 C5 112.47(12) . . ?
C7 C6 H6A 109.1 . . ?
C5 C6 H6A 109.1 . . ?
C7 C6 H6B 109.1 . . ?
C5 C6 H6B 109.1 . . ?
H6A C6 H6B 107.8 . . ?
C8 C7 C12 118.03(15) . . ?
C8 C7 C6 121.24(15) . . ?
C12 C7 C6 120.73(16) . . ?
C7 C8 C9 120.66(18) . . ?
C7 C8 H8 119.7 . . ?
C9 C8 H8 119.7 . . ?
C10 C9 C8 120.51(19) . . ?
C10 C9 H9 119.7 . . ?
C8 C9 H9 119.7 . . ?
C9 C10 C11 119.60(16) . . ?
C9 C10 H10 120.2 . . ?
C11 C10 H10 120.2 . . ?
C10 C11 C12 119.94(17) . . ?
C10 C11 H11 120.0 . . ?
C12 C11 H11 120.0 . . ?
C11 C12 C7 121.25(18) . . ?
C11 C12 H12 119.4 . . ?
C7 C12 H12 119.4 . . ?
O1 C13 N1 124.86(15) . . ?
O1 C13 C1 124.34(15) . . ?
N1 C13 C1 110.78(13) . . ?
N1 C14 S2 130.11(13) . . ?
N1 C14 S1 111.28(12) . . ?
S2 C14 S1 118.51(9) . . ?
C18 C15 N1 109.64(13) . . ?
C18 C15 C17 111.97(15) . . ?
N1 C15 C17 107.83(13) . . ?
C18 C15 C16 110.17(14) . . ?
N1 C15 C16 109.92(14) . . ?
C17 C15 C16 107.25(13) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
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 . . ?
C24 C19 C20 119.02(15) . . ?
C24 C19 C2 119.22(15) . . ?
C20 C19 C2 121.71(14) . . ?
C21 C20 C19 119.94(15) . . ?
C21 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
C22 C21 C20 119.86(16) . . ?
C22 C21 H21 120.1 . . ?
C20 C21 H21 120.1 . . ?
C21 C22 C23 122.05(16) . . ?
C21 C22 H22 119.0 . . ?
C23 C22 H22 119.0 . . ?
C22 C23 C24 117.11(15) . . ?
C22 C23 C25 121.91(16) . . ?
C24 C23 C25 120.97(16) . . ?
C19 C24 C23 121.99(16) . . ?
C19 C24 H24 119.0 . . ?
C23 C24 H24 119.0 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
O2 C26 O3 123.80(15) . . ?
O2 C26 C3 124.30(15) . . ?
O3 C26 C3 111.88(13) . . ?
O3 C27 C28 107.15(15) . . ?
O3 C27 H27A 110.3 . . ?
C28 C27 H27A 110.3 . . ?
O3 C27 H27B 110.3 . . ?
C28 C27 H27B 110.3 . . ?
H27A C27 H27B 108.5 . . ?
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 . . ?

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
C14 S1 C1 C13 20.09(10) . . . . ?
C14 S1 C1 C2 141.09(11) . . . . ?
C14 S1 C1 C5 -94.39(12) . . . . ?
C13 C1 C2 C3 -100.59(14) . . . . ?
C5 C1 C2 C3 14.85(14) . . . . ?
S1 C1 C2 C3 144.02(11) . . . . ?
C13 C1 C2 C19 136.92(13) . . . . ?
C5 C1 C2 C19 -107.64(14) . . . . ?
S1 C1 C2 C19 21.53(17) . . . . ?
C19 C2 C3 C4 111.93(16) . . . . ?
C1 C2 C3 C4 -10.59(17) . . . . ?
C19 C2 C3 C26 -70.25(18) . . . . ?
C1 C2 C3 C26 167.22(13) . . . . ?
C26 C3 C4 C5 -176.11(14) . . . . ?
C2 C3 C4 C5 1.54(19) . . . . ?
C3 C4 C5 C6 -117.18(15) . . . . ?
C3 C4 C5 C1 8.09(17) . . . . ?
C13 C1 C5 C4 105.37(14) . . . . ?
C2 C1 C5 C4 -14.08(14) . . . . ?
S1 C1 C5 C4 -142.30(11) . . . . ?
C13 C1 C5 C6 -130.98(15) . . . . ?
C2 C1 C5 C6 109.58(15) . . . . ?
S1 C1 C5 C6 -18.64(18) . . . . ?
C4 C5 C6 C7 -65.36(18) . . . . ?
C1 C5 C6 C7 177.37(14) . . . . ?
C5 C6 C7 C8 111.33(18) . . . . ?
C5 C6 C7 C12 -69.7(2) . . . . ?
C12 C7 C8 C9 0.5(3) . . . . ?
C6 C7 C8 C9 179.45(16) . . . . ?
C7 C8 C9 C10 0.4(3) . . . . ?
C8 C9 C10 C11 -1.2(3) . . . . ?
C9 C10 C11 C12 1.1(3) . . . . ?
C10 C11 C12 C7 -0.2(3) . . . . ?
C8 C7 C12 C11 -0.6(3) . . . . ?
C6 C7 C12 C11 -179.58(14) . . . . ?
C14 N1 C13 O1 -148.48(14) . . . . ?
C15 N1 C13 O1 26.5(2) . . . . ?
C14 N1 C13 C1 33.18(16) . . . . ?
C15 N1 C13 C1 -151.79(13) . . . . ?
C2 C1 C13 O1 26.2(2) . . . . ?
C5 C1 C13 O1 -89.81(17) . . . . ?
S1 C1 C13 O1 148.66(13) . . . . ?
C2 C1 C13 N1 -155.48(12) . . . . ?
C5 C1 C13 N1 88.54(14) . . . . ?
S1 C1 C13 N1 -33.00(13) . . . . ?
C13 N1 C14 S2 159.91(12) . . . . ?
C15 N1 C14 S2 -15.1(2) . . . . ?
C13 N1 C14 S1 -16.24(15) . . . . ?
C15 N1 C14 S1 168.77(11) . . . . ?
C1 S1 C14 N1 -3.70(11) . . . . ?
C1 S1 C14 S2 179.65(9) . . . . ?
C14 N1 C15 C18 71.08(18) . . . . ?
C13 N1 C15 C18 -103.32(17) . . . . ?
C14 N1 C15 C17 -51.07(19) . . . . ?
C13 N1 C15 C17 134.53(15) . . . . ?
C14 N1 C15 C16 -167.67(13) . . . . ?
C13 N1 C15 C16 17.93(19) . . . . ?
C3 C2 C19 C24 142.55(16) . . . . ?
C1 C2 C19 C24 -101.38(17) . . . . ?
C3 C2 C19 C20 -39.8(2) . . . . ?
C1 C2 C19 C20 76.2(2) . . . . ?
C24 C19 C20 C21 0.9(3) . . . . ?
C2 C19 C20 C21 -176.75(16) . . . . ?
C19 C20 C21 C22 0.4(3) . . . . ?
C20 C21 C22 C23 -1.4(3) . . . . ?
C21 C22 C23 C24 1.1(3) . . . . ?
C21 C22 C23 C25 -179.52(18) . . . . ?
C20 C19 C24 C23 -1.2(3) . . . . ?
C2 C19 C24 C23 176.49(16) . . . . ?
C22 C23 C24 C19 0.2(3) . . . . ?
C25 C23 C24 C19 -179.19(17) . . . . ?
C27 O3 C26 O2 0.2(2) . . . . ?
C27 O3 C26 C3 178.49(13) . . . . ?
C4 C3 C26 O2 173.59(16) . . . . ?
C2 C3 C26 O2 -3.9(2) . . . . ?
C4 C3 C26 O3 -4.7(2) . . . . ?
C2 C3 C26 O3 177.79(13) . . . . ?
C26 O3 C27 C28 -154.85(14) . . . . ?

_diffrn_measured_fraction_theta_max 0.977
_diffrn_reflns_theta_full        27.92
_diffrn_measured_fraction_theta_full 0.977
_refine_diff_density_max         0.602
_refine_diff_density_min         -0.365
_refine_diff_density_rms         0.057
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: hexane and ether'
_chemical_compound_source        'mushroom amanita muscaria'
_chemical_properties_physical    ', Hygroscopic'
_exptl_crystal_preparation       ', Luminescent'
