# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry
# This journal is © The Royal Society of Chemistry 2013

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  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.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
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data_11
#TrackingRef '11.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C20 H23 N O4 S2'
_chemical_formula_weight         405.51

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           ?
_symmetry_space_group_name_H-M   ?

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

_cell_length_a                   15.619(2)
_cell_length_b                   5.9270(8)
_cell_length_c                   22.055(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 101.129(2)
_cell_angle_gamma                90.00
_cell_volume                     2003.3(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.345
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             856
_exptl_absorpt_coefficient_mu    0.291
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  0.9414
_exptl_absorpt_correction_T_max  0.9549
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71069
_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            9573
_diffrn_reflns_av_R_equivalents  0.0479
_diffrn_reflns_av_sigmaI/netI    0.0550
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.47
_diffrn_reflns_theta_max         25.04
_reflns_number_total             3521
_reflns_number_gt                2366
_reflns_threshold_expression     >2sigma(I)

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

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ 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/[\s^2^(Fo^2^)+(0.0537P)^2^+0.2201P] where P=(Fo^2^+2Fc^2^)/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     SHELXL
_refine_ls_extinction_coef       0.0060(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_number_reflns         3521
_refine_ls_number_parameters     249
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0805
_refine_ls_R_factor_gt           0.0463
_refine_ls_wR_factor_ref         0.1162
_refine_ls_wR_factor_gt          0.1023
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_restrained_S_all      1.018
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S2 S 0.82643(5) -0.08940(12) -0.01709(3) 0.0482(2) Uani 1 1 d . . .
S1 S 0.79395(5) -0.18218(13) 0.13395(4) 0.0524(3) Uani 1 1 d . . .
O4 O 0.80995(13) -0.3167(3) -0.00107(10) 0.0637(6) Uani 1 1 d . . .
O3 O 0.88130(13) -0.0424(4) -0.06063(9) 0.0609(6) Uani 1 1 d . . .
N1 N 0.92708(15) 0.2296(4) 0.04865(11) 0.0403(6) Uani 1 1 d . . .
O2 O 0.91998(14) 0.0495(4) 0.24608(9) 0.0674(6) Uani 1 1 d . . .
O1 O 1.03904(15) 0.5699(4) 0.06390(9) 0.0710(7) Uani 1 1 d . . .
C7 C 0.72616(18) 0.0469(5) -0.04184(12) 0.0447(7) Uani 1 1 d . . .
C15 C 1.01597(17) 0.5082(4) 0.11033(12) 0.0398(6) Uani 1 1 d . . .
C10 C 0.91682(15) 0.1904(4) 0.14699(12) 0.0354(6) Uani 1 1 d . . .
C11 C 0.93798(16) 0.2051(5) 0.21480(12) 0.0420(7) Uani 1 1 d . . .
C16 C 0.95425(16) 0.3173(4) 0.10537(11) 0.0362(6) Uani 1 1 d . . .
C8 C 0.87237(16) 0.0545(4) 0.05087(12) 0.0387(6) Uani 1 1 d . . .
C9 C 0.86248(16) 0.0246(4) 0.11158(12) 0.0383(6) Uani 1 1 d . . .
C13 C 1.06585(17) 0.4989(5) 0.23012(12) 0.0430(7) Uani 1 1 d . . .
C14 C 1.04770(19) 0.6305(5) 0.16978(12) 0.0460(7) Uani 1 1 d . . .
H14A H 1.0049 0.7456 0.1736 0.055 Uiso 1 1 calc R . .
H14B H 1.1011 0.7081 0.1660 0.055 Uiso 1 1 calc R . .
C12 C 0.98027(19) 0.4117(5) 0.24649(12) 0.0501(7) Uani 1 1 d . . .
H12A H 0.9913 0.3829 0.2906 0.060 Uiso 1 1 calc R . .
H12B H 0.9380 0.5333 0.2387 0.060 Uiso 1 1 calc R . .
C1 C 0.7246(2) 0.2547(5) -0.07073(14) 0.0577(8) Uani 1 1 d . . .
H1 H 0.7760 0.3177 -0.0784 0.069 Uiso 1 1 calc R . .
C6 C 0.6497(2) -0.0512(6) -0.03286(13) 0.0606(9) Uani 1 1 d . . .
H6 H 0.6503 -0.1923 -0.0143 0.073 Uiso 1 1 calc R . .
C17 C 1.1058(2) 0.6635(5) 0.28137(14) 0.0658(9) Uani 1 1 d . . .
H17A H 1.1179 0.5854 0.3202 0.099 Uiso 1 1 calc R . .
H17B H 1.0655 0.7842 0.2835 0.099 Uiso 1 1 calc R . .
H17C H 1.1591 0.7241 0.2725 0.099 Uiso 1 1 calc R . .
C2 C 0.6472(2) 0.3669(6) -0.08802(15) 0.0684(10) Uani 1 1 d . . .
H2 H 0.6466 0.5073 -0.1069 0.082 Uiso 1 1 calc R . .
C19 C 0.73117(19) -0.0263(6) 0.18036(15) 0.0637(9) Uani 1 1 d . . .
H19A H 0.6881 -0.1266 0.1921 0.076 Uiso 1 1 calc R . .
H19B H 0.7699 0.0217 0.2180 0.076 Uiso 1 1 calc R . .
C18 C 1.12949(19) 0.3054(6) 0.22733(16) 0.0670(9) Uani 1 1 d . . .
H18A H 1.1391 0.2243 0.2657 0.100 Uiso 1 1 calc R . .
H18B H 1.1839 0.3650 0.2203 0.100 Uiso 1 1 calc R . .
H18C H 1.1054 0.2052 0.1942 0.100 Uiso 1 1 calc R . .
C5 C 0.5719(2) 0.0631(7) -0.05176(15) 0.0705(10) Uani 1 1 d . . .
H5 H 0.5200 -0.0042 -0.0468 0.085 Uiso 1 1 calc R . .
C20 C 0.6849(2) 0.1784(7) 0.14920(19) 0.0904(12) Uani 1 1 d . . .
H20A H 0.6532 0.2513 0.1769 0.136 Uiso 1 1 calc R . .
H20B H 0.6451 0.1327 0.1125 0.136 Uiso 1 1 calc R . .
H20C H 0.7270 0.2813 0.1384 0.136 Uiso 1 1 calc R . .
C3 C 0.5700(2) 0.2755(7) -0.07790(14) 0.0655(10) Uani 1 1 d . . .
C4 C 0.4846(2) 0.4024(7) -0.09393(17) 0.0958(14) Uani 1 1 d . . .
H4A H 0.4943 0.5455 -0.1118 0.144 Uiso 1 1 calc R . .
H4B H 0.4615 0.4260 -0.0571 0.144 Uiso 1 1 calc R . .
H4C H 0.4437 0.3161 -0.1230 0.144 Uiso 1 1 calc R . .
H1N H 0.9438(16) 0.277(4) 0.0192(12) 0.036(8) Uiso 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
S2 0.0508(5) 0.0432(5) 0.0496(5) -0.0119(4) 0.0071(4) -0.0048(4)
S1 0.0467(4) 0.0470(5) 0.0631(5) 0.0085(4) 0.0099(4) -0.0101(4)
O4 0.0731(15) 0.0399(12) 0.0751(15) -0.0085(11) 0.0066(12) -0.0067(11)
O3 0.0629(13) 0.0684(15) 0.0547(12) -0.0181(11) 0.0200(11) -0.0071(11)
N1 0.0450(14) 0.0419(14) 0.0354(14) 0.0022(11) 0.0110(12) -0.0070(11)
O2 0.0807(16) 0.0737(16) 0.0438(12) 0.0165(11) 0.0022(11) -0.0286(12)
O1 0.1000(17) 0.0736(16) 0.0422(12) 0.0005(11) 0.0206(12) -0.0415(13)
C7 0.0455(17) 0.0484(18) 0.0375(16) -0.0104(14) 0.0017(13) -0.0066(14)
C15 0.0439(16) 0.0396(15) 0.0365(15) 0.0042(13) 0.0089(13) -0.0035(13)
C10 0.0293(14) 0.0389(15) 0.0370(15) 0.0063(12) 0.0041(12) 0.0009(12)
C11 0.0341(15) 0.0521(18) 0.0384(16) 0.0071(14) 0.0035(13) 0.0001(13)
C16 0.0353(14) 0.0396(15) 0.0328(15) 0.0006(12) 0.0045(12) 0.0002(12)
C8 0.0361(14) 0.0366(16) 0.0417(16) -0.0008(12) 0.0033(12) -0.0025(12)
C9 0.0325(14) 0.0345(15) 0.0463(16) 0.0053(12) 0.0035(13) 0.0027(12)
C13 0.0425(16) 0.0454(17) 0.0389(16) 0.0010(13) 0.0019(13) -0.0024(13)
C14 0.0487(17) 0.0442(17) 0.0446(17) -0.0004(13) 0.0077(14) -0.0094(13)
C12 0.0576(18) 0.0554(19) 0.0368(16) 0.0007(14) 0.0077(14) -0.0076(15)
C1 0.061(2) 0.053(2) 0.056(2) -0.0049(16) 0.0031(16) -0.0095(16)
C6 0.060(2) 0.074(2) 0.0459(18) 0.0025(17) 0.0077(16) -0.0107(18)
C17 0.070(2) 0.072(2) 0.0486(19) -0.0031(17) -0.0039(17) -0.0187(18)
C2 0.078(3) 0.058(2) 0.059(2) -0.0096(17) -0.0103(19) 0.003(2)
C19 0.0455(18) 0.085(3) 0.063(2) 0.0012(19) 0.0166(16) -0.0117(18)
C18 0.0488(19) 0.067(2) 0.078(2) 0.0071(19) -0.0053(17) 0.0093(17)
C5 0.047(2) 0.112(3) 0.051(2) -0.005(2) 0.0070(17) -0.006(2)
C20 0.066(2) 0.098(3) 0.112(3) 0.001(3) 0.027(2) 0.023(2)
C3 0.062(2) 0.089(3) 0.0395(19) -0.0154(18) -0.0056(16) 0.013(2)
C4 0.074(2) 0.135(4) 0.070(2) -0.021(2) -0.008(2) 0.040(2)

_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
S2 O4 1.429(2) . ?
S2 O3 1.432(2) . ?
S2 C8 1.753(3) . ?
S2 C7 1.753(3) . ?
S1 C9 1.759(3) . ?
S1 C19 1.803(3) . ?
N1 C16 1.345(3) . ?
N1 C8 1.351(3) . ?
N1 H1N 0.80(3) . ?
O2 C11 1.217(3) . ?
O1 C15 1.206(3) . ?
C7 C6 1.377(4) . ?
C7 C1 1.384(4) . ?
C15 C16 1.477(4) . ?
C15 C14 1.496(4) . ?
C10 C16 1.399(3) . ?
C10 C9 1.428(3) . ?
C10 C11 1.471(4) . ?
C11 C12 1.499(4) . ?
C8 C9 1.389(4) . ?
C13 C14 1.521(4) . ?
C13 C18 1.527(4) . ?
C13 C17 1.532(4) . ?
C13 C12 1.540(4) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C1 C2 1.368(4) . ?
C1 H1 0.9300 . ?
C6 C5 1.383(4) . ?
C6 H6 0.9300 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C2 C3 1.379(5) . ?
C2 H2 0.9300 . ?
C19 C20 1.508(5) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C5 C3 1.383(5) . ?
C5 H5 0.9300 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C3 C4 1.512(4) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 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
O4 S2 O3 120.59(13) . . ?
O4 S2 C8 108.11(13) . . ?
O3 S2 C8 106.23(12) . . ?
O4 S2 C7 108.59(13) . . ?
O3 S2 C7 108.40(14) . . ?
C8 S2 C7 103.63(12) . . ?
C9 S1 C19 103.25(14) . . ?
C16 N1 C8 110.6(2) . . ?
C16 N1 H1N 121.8(19) . . ?
C8 N1 H1N 127.6(19) . . ?
C6 C7 C1 120.2(3) . . ?
C6 C7 S2 120.6(2) . . ?
C1 C7 S2 119.3(2) . . ?
O1 C15 C16 117.9(2) . . ?
O1 C15 C14 119.6(2) . . ?
C16 C15 C14 122.5(2) . . ?
C16 C10 C9 106.9(2) . . ?
C16 C10 C11 126.5(2) . . ?
C9 C10 C11 126.2(2) . . ?
O2 C11 C10 120.0(3) . . ?
O2 C11 C12 119.0(2) . . ?
C10 C11 C12 121.0(2) . . ?
N1 C16 C10 107.8(2) . . ?
N1 C16 C15 116.7(2) . . ?
C10 C16 C15 135.5(2) . . ?
N1 C8 C9 108.8(2) . . ?
N1 C8 S2 120.0(2) . . ?
C9 C8 S2 131.2(2) . . ?
C8 C9 C10 105.9(2) . . ?
C8 C9 S1 123.1(2) . . ?
C10 C9 S1 131.0(2) . . ?
C14 C13 C18 111.3(2) . . ?
C14 C13 C17 107.4(2) . . ?
C18 C13 C17 109.4(2) . . ?
C14 C13 C12 110.7(2) . . ?
C18 C13 C12 111.0(2) . . ?
C17 C13 C12 106.8(2) . . ?
C15 C14 C13 119.5(2) . . ?
C15 C14 H14A 107.4 . . ?
C13 C14 H14A 107.4 . . ?
C15 C14 H14B 107.4 . . ?
C13 C14 H14B 107.4 . . ?
H14A C14 H14B 107.0 . . ?
C11 C12 C13 119.3(2) . . ?
C11 C12 H12A 107.5 . . ?
C13 C12 H12A 107.5 . . ?
C11 C12 H12B 107.5 . . ?
C13 C12 H12B 107.5 . . ?
H12A C12 H12B 107.0 . . ?
C2 C1 C7 119.8(3) . . ?
C2 C1 H1 120.1 . . ?
C7 C1 H1 120.1 . . ?
C7 C6 C5 119.1(3) . . ?
C7 C6 H6 120.5 . . ?
C5 C6 H6 120.5 . . ?
C13 C17 H17A 109.5 . . ?
C13 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C13 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C1 C2 C3 121.1(3) . . ?
C1 C2 H2 119.4 . . ?
C3 C2 H2 119.4 . . ?
C20 C19 S1 114.8(2) . . ?
C20 C19 H19A 108.6 . . ?
S1 C19 H19A 108.6 . . ?
C20 C19 H19B 108.6 . . ?
S1 C19 H19B 108.6 . . ?
H19A C19 H19B 107.6 . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C3 C5 C6 121.3(3) . . ?
C3 C5 H5 119.4 . . ?
C6 C5 H5 119.4 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C2 C3 C5 118.4(3) . . ?
C2 C3 C4 121.8(4) . . ?
C5 C3 C4 119.9(4) . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 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
O4 S2 C7 C6 11.9(3) . . . . ?
O3 S2 C7 C6 144.6(2) . . . . ?
C8 S2 C7 C6 -102.8(2) . . . . ?
O4 S2 C7 C1 -167.9(2) . . . . ?
O3 S2 C7 C1 -35.3(3) . . . . ?
C8 S2 C7 C1 77.3(2) . . . . ?
C16 C10 C11 O2 -159.9(3) . . . . ?
C9 C10 C11 O2 11.6(4) . . . . ?
C16 C10 C11 C12 21.2(4) . . . . ?
C9 C10 C11 C12 -167.3(2) . . . . ?
C8 N1 C16 C10 1.2(3) . . . . ?
C8 N1 C16 C15 178.9(2) . . . . ?
C9 C10 C16 N1 -2.1(3) . . . . ?
C11 C10 C16 N1 170.7(2) . . . . ?
C9 C10 C16 C15 -179.1(3) . . . . ?
C11 C10 C16 C15 -6.3(5) . . . . ?
O1 C15 C16 N1 -1.3(4) . . . . ?
C14 C15 C16 N1 176.5(2) . . . . ?
O1 C15 C16 C10 175.6(3) . . . . ?
C14 C15 C16 C10 -6.7(5) . . . . ?
C16 N1 C8 C9 0.2(3) . . . . ?
C16 N1 C8 S2 179.43(18) . . . . ?
O4 S2 C8 N1 151.5(2) . . . . ?
O3 S2 C8 N1 20.7(2) . . . . ?
C7 S2 C8 N1 -93.4(2) . . . . ?
O4 S2 C8 C9 -29.4(3) . . . . ?
O3 S2 C8 C9 -160.2(3) . . . . ?
C7 S2 C8 C9 85.7(3) . . . . ?
N1 C8 C9 C10 -1.4(3) . . . . ?
S2 C8 C9 C10 179.4(2) . . . . ?
N1 C8 C9 S1 178.26(18) . . . . ?
S2 C8 C9 S1 -0.9(4) . . . . ?
C16 C10 C9 C8 2.1(3) . . . . ?
C11 C10 C9 C8 -170.7(2) . . . . ?
C16 C10 C9 S1 -177.5(2) . . . . ?
C11 C10 C9 S1 9.6(4) . . . . ?
C19 S1 C9 C8 -130.6(2) . . . . ?
C19 S1 C9 C10 49.0(3) . . . . ?
O1 C15 C14 C13 -144.9(3) . . . . ?
C16 C15 C14 C13 37.3(4) . . . . ?
C18 C13 C14 C15 54.6(3) . . . . ?
C17 C13 C14 C15 174.3(3) . . . . ?
C12 C13 C14 C15 -69.4(3) . . . . ?
O2 C11 C12 C13 126.7(3) . . . . ?
C10 C11 C12 C13 -54.4(3) . . . . ?
C14 C13 C12 C11 79.2(3) . . . . ?
C18 C13 C12 C11 -44.9(3) . . . . ?
C17 C13 C12 C11 -164.2(2) . . . . ?
C6 C7 C1 C2 2.8(4) . . . . ?
S2 C7 C1 C2 -177.4(2) . . . . ?
C1 C7 C6 C5 -1.5(4) . . . . ?
S2 C7 C6 C5 178.6(2) . . . . ?
C7 C1 C2 C3 -0.8(5) . . . . ?
C9 S1 C19 C20 54.0(3) . . . . ?
C7 C6 C5 C3 -1.7(5) . . . . ?
C1 C2 C3 C5 -2.3(5) . . . . ?
C1 C2 C3 C4 177.0(3) . . . . ?
C6 C5 C3 C2 3.6(5) . . . . ?
C6 C5 C3 C4 -175.7(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.251
_refine_diff_density_min         -0.286
_refine_diff_density_rms         0.046


_database_code_depnum_ccdc_archive 'CCDC 779021'