# Electronic Supplementary Material (ESI) for Chemical Communications
# 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
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#  data retrieval see:
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#
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#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
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data_pljhyb70

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C12 H24 N, C13 H10 N O4 S'
_chemical_formula_sum            'C25 H34 N2 O4 S'
_chemical_formula_weight         458.60

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                   11.7222(3)
_cell_length_b                   8.40571(17)
_cell_length_c                   12.7175(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 101.724(3)
_cell_angle_gamma                90.00
_cell_volume                     1226.96(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    6183
_cell_measurement_theta_min      2.4181
_cell_measurement_theta_max      25.5027

_exptl_crystal_description       plate
_exptl_crystal_colour            pale-orange
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.241
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             492
_exptl_absorpt_coefficient_mu    0.165
_exptl_absorpt_correction_T_min  0.83460
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'RU200 rotating anode'
_diffrn_radiation_monochromator  'Zr filter'
_diffrn_measurement_device_type  'MAR345 image plate'
_diffrn_measurement_method       '140 images, \D\F 2.0\%'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            13048
_diffrn_reflns_av_R_equivalents  0.0371
_diffrn_reflns_av_sigmaI/netI    0.0391
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.65
_diffrn_reflns_theta_max         25.56
_reflns_number_total             4562
_reflns_number_gt                4199
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       MAR
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
;
_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 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^)+(0.0326P)^2^+0.4815P] 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    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   -0.04(7)
_refine_ls_number_reflns         4562
_refine_ls_number_parameters     291
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0432
_refine_ls_R_factor_gt           0.0381
_refine_ls_wR_factor_ref         0.0857
_refine_ls_wR_factor_gt          0.0832
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      1.050
_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 0.52966(4) 0.61333(6) 0.22426(4) 0.02398(12) Uani 1 1 d . . .
O2 O 0.45435(14) 0.7272(2) 0.26213(14) 0.0363(4) Uani 1 1 d . . .
O3 O 0.46812(14) 0.47717(19) 0.17101(13) 0.0359(4) Uani 1 1 d . . .
O4 O 0.60384(14) 0.69028(19) 0.15979(13) 0.0326(4) Uani 1 1 d . . .
C5 C 0.62329(19) 0.5413(3) 0.34201(18) 0.0235(5) Uani 1 1 d . . .
C6 C 0.57332(19) 0.4831(3) 0.42432(19) 0.0324(5) Uani 1 1 d . . .
H6 H 0.4910 0.4809 0.4162 0.039 Uiso 1 1 calc R . .
C7 C 0.6435(2) 0.4281(3) 0.5181(2) 0.0326(6) Uani 1 1 d . . .
H7 H 0.6088 0.3898 0.5745 0.039 Uiso 1 1 calc R . .
C8 C 0.76443(19) 0.4283(3) 0.53081(18) 0.0252(5) Uani 1 1 d . . .
C9 C 0.8126(2) 0.4880(3) 0.44754(19) 0.0312(5) Uani 1 1 d . . .
H9 H 0.8949 0.4912 0.4556 0.037 Uiso 1 1 calc R . .
C10 C 0.74361(19) 0.5428(3) 0.35353(19) 0.0287(5) Uani 1 1 d . . .
H10 H 0.7782 0.5812 0.2971 0.034 Uiso 1 1 calc R . .
N11 N 0.84293(17) 0.3742(2) 0.62317(16) 0.0280(4) Uani 1 1 d . . .
C12 C 0.8069(2) 0.2839(3) 0.69115(19) 0.0270(5) Uani 1 1 d . . .
H12 H 0.7268 0.2562 0.6790 0.032 Uiso 1 1 calc R . .
C13 C 0.88455(19) 0.2233(3) 0.78554(18) 0.0266(5) Uani 1 1 d . . .
C14 C 0.84023(19) 0.1216(3) 0.85495(18) 0.0339(5) Uani 1 1 d . . .
H14 H 0.7592 0.0988 0.8412 0.041 Uiso 1 1 calc R . .
C15 C 0.9123(2) 0.0543(3) 0.9429(2) 0.0420(6) Uani 1 1 d . . .
H15 H 0.8812 -0.0139 0.9896 0.050 Uiso 1 1 calc R . .
C16 C 1.0305(2) 0.0872(3) 0.9624(2) 0.0388(6) Uani 1 1 d . . .
H16 H 1.0806 0.0398 1.0223 0.047 Uiso 1 1 calc R . .
C17 C 1.0761(2) 0.1876(3) 0.8963(2) 0.0379(6) Uani 1 1 d . . .
H17 H 1.1573 0.2094 0.9112 0.046 Uiso 1 1 calc R . .
C18 C 1.0052(2) 0.2569(3) 0.8085(2) 0.0308(5) Uani 1 1 d . . .
O19 O 1.05278(15) 0.3539(2) 0.74485(17) 0.0493(5) Uani 1 1 d . . .
H19 H 1.0017 0.3803 0.6913 0.074 Uiso 1 1 calc R . .
N20 N 0.43839(15) 0.5249(2) 0.84535(14) 0.0227(4) Uani 1 1 d . . .
H20 H 0.4473 0.4151 0.8444 0.027 Uiso 1 1 calc R . .
C21 C 0.40894(19) 0.5791(2) 0.73046(17) 0.0269(5) Uani 1 1 d . . .
H21A H 0.4720 0.5458 0.6939 0.032 Uiso 1 1 calc R . .
H21B H 0.4053 0.6968 0.7287 0.032 Uiso 1 1 calc R . .
C22 C 0.2942(2) 0.5129(3) 0.66952(19) 0.0326(5) Uani 1 1 d . . .
H22A H 0.2775 0.4117 0.7034 0.039 Uiso 1 1 calc R . .
H22B H 0.2311 0.5887 0.6750 0.039 Uiso 1 1 calc R . .
C23 C 0.2943(2) 0.4833(3) 0.55315(19) 0.0340(5) Uani 1 1 d . . .
H23A H 0.3510 0.3980 0.5474 0.041 Uiso 1 1 calc R . .
H23B H 0.3200 0.5811 0.5213 0.041 Uiso 1 1 calc R . .
C24 C 0.1741(2) 0.4347(3) 0.4893(2) 0.0362(6) Uani 1 1 d . . .
H24A H 0.1388 0.3578 0.5323 0.043 Uiso 1 1 calc R . .
H24B H 0.1233 0.5299 0.4777 0.043 Uiso 1 1 calc R . .
C25 C 0.1778(2) 0.3607(3) 0.3814(2) 0.0404(6) Uani 1 1 d . . .
H25A H 0.2248 0.2620 0.3930 0.049 Uiso 1 1 calc R . .
H25B H 0.2166 0.4352 0.3396 0.049 Uiso 1 1 calc R . .
C26 C 0.0574(2) 0.3216(4) 0.3173(2) 0.0499(8) Uani 1 1 d . . .
H26A H 0.0207 0.2422 0.3561 0.075 Uiso 1 1 calc R . .
H26B H 0.0640 0.2790 0.2471 0.075 Uiso 1 1 calc R . .
H26C H 0.0098 0.4183 0.3074 0.075 Uiso 1 1 calc R . .
C27 C 0.3433(2) 0.5590(3) 0.90634(19) 0.0300(5) Uani 1 1 d . . .
H27A H 0.2720 0.5007 0.8722 0.036 Uiso 1 1 calc R . .
H27B H 0.3678 0.5190 0.9807 0.036 Uiso 1 1 calc R . .
C28 C 0.3162(3) 0.7308(3) 0.9095(3) 0.0488(8) Uani 1 1 d . . .
H28 H 0.3775 0.8012 0.9398 0.059 Uiso 1 1 calc R . .
C29 C 0.2149(3) 0.7906(4) 0.8739(3) 0.0680(10) Uani 1 1 d . . .
H29A H 0.1517 0.7234 0.8431 0.082 Uiso 1 1 calc R . .
H29B H 0.2031 0.9020 0.8783 0.082 Uiso 1 1 calc R . .
C30 C 0.55333(18) 0.5933(3) 0.90366(17) 0.0278(5) Uani 1 1 d . . .
H30A H 0.5484 0.7108 0.9016 0.033 Uiso 1 1 calc R . .
H30B H 0.5672 0.5600 0.9799 0.033 Uiso 1 1 calc R . .
C31 C 0.65365(19) 0.5420(3) 0.85682(18) 0.0296(5) Uani 1 1 d . . .
H31 H 0.6714 0.4318 0.8560 0.035 Uiso 1 1 calc R . .
C32 C 0.7180(2) 0.6422(3) 0.8170(2) 0.0422(6) Uani 1 1 d . . .
H32A H 0.7017 0.7529 0.8171 0.051 Uiso 1 1 calc R . .
H32B H 0.7815 0.6047 0.7877 0.051 Uiso 1 1 calc R . .

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
S1 0.0297(3) 0.0188(2) 0.0215(2) 0.0011(2) 0.0005(2) 0.0015(2)
O2 0.0397(10) 0.0333(9) 0.0345(10) 0.0019(8) 0.0038(8) 0.0151(8)
O3 0.0420(9) 0.0243(8) 0.0351(10) 0.0008(7) -0.0073(8) -0.0075(7)
O4 0.0427(10) 0.0311(9) 0.0231(9) 0.0044(7) 0.0047(7) -0.0018(7)
C5 0.0298(12) 0.0178(9) 0.0226(11) -0.0026(9) 0.0043(9) 0.0014(9)
C6 0.0256(12) 0.0389(13) 0.0328(14) 0.0076(11) 0.0062(10) 0.0019(10)
C7 0.0287(12) 0.0417(14) 0.0286(13) 0.0120(11) 0.0090(10) 0.0033(11)
C8 0.0272(11) 0.0251(11) 0.0222(12) 0.0006(9) 0.0023(9) 0.0038(9)
C9 0.0245(11) 0.0355(13) 0.0333(14) 0.0031(11) 0.0052(10) 0.0026(10)
C10 0.0282(12) 0.0329(11) 0.0258(12) 0.0044(10) 0.0074(9) 0.0029(10)
N11 0.0289(10) 0.0295(11) 0.0246(11) 0.0030(9) 0.0026(8) 0.0043(8)
C12 0.0265(12) 0.0265(12) 0.0280(13) -0.0017(10) 0.0060(10) 0.0045(9)
C13 0.0306(12) 0.0270(11) 0.0209(12) -0.0018(9) 0.0020(9) 0.0063(10)
C14 0.0296(11) 0.0426(13) 0.0303(12) 0.0042(13) 0.0082(9) 0.0075(12)
C15 0.0474(15) 0.0494(15) 0.0300(14) 0.0160(12) 0.0098(11) 0.0136(12)
C16 0.0419(14) 0.0410(16) 0.0283(13) 0.0027(11) -0.0048(10) 0.0157(12)
C17 0.0319(13) 0.0365(13) 0.0394(15) -0.0052(12) -0.0068(11) 0.0061(11)
C18 0.0322(12) 0.0272(12) 0.0309(13) -0.0021(10) 0.0015(10) 0.0028(10)
O19 0.0296(9) 0.0528(12) 0.0607(14) 0.0225(11) -0.0022(8) -0.0059(9)
N20 0.0290(10) 0.0180(9) 0.0205(10) -0.0002(7) 0.0038(7) 0.0005(7)
C21 0.0322(12) 0.0256(13) 0.0220(11) 0.0009(9) 0.0037(9) 0.0001(9)
C22 0.0287(12) 0.0379(14) 0.0290(13) 0.0043(11) 0.0010(10) -0.0024(10)
C23 0.0305(12) 0.0379(13) 0.0315(14) -0.0031(11) 0.0016(10) 0.0031(11)
C24 0.0386(14) 0.0385(14) 0.0309(14) 0.0008(11) 0.0061(11) 0.0031(11)
C25 0.0454(16) 0.0398(15) 0.0342(16) 0.0000(13) 0.0037(12) 0.0049(13)
C26 0.0412(15) 0.0586(19) 0.0444(18) -0.0140(14) -0.0045(13) 0.0042(14)
C27 0.0339(13) 0.0343(13) 0.0228(12) 0.0010(10) 0.0085(10) 0.0006(10)
C28 0.0526(18) 0.0380(15) 0.063(2) -0.0131(14) 0.0283(15) 0.0022(14)
C29 0.092(3) 0.059(2) 0.062(2) 0.0133(17) 0.037(2) 0.036(2)
C30 0.0324(11) 0.0238(12) 0.0239(11) -0.0031(10) -0.0020(9) -0.0017(10)
C31 0.0289(12) 0.0283(11) 0.0281(13) -0.0027(10) -0.0022(9) 0.0008(10)
C32 0.0361(13) 0.0438(17) 0.0459(16) -0.0009(13) 0.0066(11) -0.0028(12)

_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 O3 1.4458(16) . ?
S1 O2 1.4491(16) . ?
S1 O4 1.4616(17) . ?
S1 C5 1.774(2) . ?
C5 C10 1.388(3) . ?
C5 C6 1.389(3) . ?
C6 C7 1.383(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.394(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.391(3) . ?
C8 N11 1.412(3) . ?
C9 C10 1.379(3) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
N11 C12 1.284(3) . ?
C12 C13 1.444(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.402(3) . ?
C13 C18 1.413(3) . ?
C14 C15 1.378(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.385(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.374(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.379(3) . ?
C17 H17 0.9500 . ?
C18 O19 1.347(3) . ?
O19 H19 0.8400 . ?
N20 C21 1.502(3) . ?
N20 C27 1.509(3) . ?
N20 C30 1.513(3) . ?
N20 H20 0.9300 . ?
C21 C22 1.515(3) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.501(3) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.532(3) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.515(4) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.515(4) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.482(4) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C29 1.284(4) . ?
C28 H28 0.9500 . ?
C29 H29A 0.9500 . ?
C29 H29B 0.9500 . ?
C30 C31 1.486(3) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.301(4) . ?
C31 H31 0.9500 . ?
C32 H32A 0.9500 . ?
C32 H32B 0.9500 . ?

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
O3 S1 O2 113.50(10) . . ?
O3 S1 O4 112.63(10) . . ?
O2 S1 O4 111.48(10) . . ?
O3 S1 C5 106.84(10) . . ?
O2 S1 C5 105.01(10) . . ?
O4 S1 C5 106.74(10) . . ?
C10 C5 C6 119.9(2) . . ?
C10 C5 S1 121.82(17) . . ?
C6 C5 S1 118.26(17) . . ?
C7 C6 C5 120.0(2) . . ?
C7 C6 H6 120.0 . . ?
C5 C6 H6 120.0 . . ?
C6 C7 C8 120.8(2) . . ?
C6 C7 H7 119.6 . . ?
C8 C7 H7 119.6 . . ?
C9 C8 C7 118.2(2) . . ?
C9 C8 N11 116.93(19) . . ?
C7 C8 N11 124.9(2) . . ?
C10 C9 C8 121.6(2) . . ?
C10 C9 H9 119.2 . . ?
C8 C9 H9 119.2 . . ?
C9 C10 C5 119.5(2) . . ?
C9 C10 H10 120.3 . . ?
C5 C10 H10 120.3 . . ?
C12 N11 C8 120.2(2) . . ?
N11 C12 C13 122.1(2) . . ?
N11 C12 H12 119.0 . . ?
C13 C12 H12 119.0 . . ?
C14 C13 C18 118.4(2) . . ?
C14 C13 C12 119.2(2) . . ?
C18 C13 C12 122.4(2) . . ?
C15 C14 C13 121.1(2) . . ?
C15 C14 H14 119.5 . . ?
C13 C14 H14 119.5 . . ?
C14 C15 C16 119.3(2) . . ?
C14 C15 H15 120.3 . . ?
C16 C15 H15 120.3 . . ?
C17 C16 C15 120.8(2) . . ?
C17 C16 H16 119.6 . . ?
C15 C16 H16 119.6 . . ?
C16 C17 C18 120.6(2) . . ?
C16 C17 H17 119.7 . . ?
C18 C17 H17 119.7 . . ?
O19 C18 C17 119.2(2) . . ?
O19 C18 C13 121.1(2) . . ?
C17 C18 C13 119.7(2) . . ?
C18 O19 H19 109.5 . . ?
C21 N20 C27 113.26(16) . . ?
C21 N20 C30 111.56(16) . . ?
C27 N20 C30 110.69(16) . . ?
C21 N20 H20 107.0 . . ?
C27 N20 H20 107.0 . . ?
C30 N20 H20 107.0 . . ?
N20 C21 C22 113.01(17) . . ?
N20 C21 H21A 109.0 . . ?
C22 C21 H21A 109.0 . . ?
N20 C21 H21B 109.0 . . ?
C22 C21 H21B 109.0 . . ?
H21A C21 H21B 107.8 . . ?
C23 C22 C21 112.75(19) . . ?
C23 C22 H22A 109.0 . . ?
C21 C22 H22A 109.0 . . ?
C23 C22 H22B 109.0 . . ?
C21 C22 H22B 109.0 . . ?
H22A C22 H22B 107.8 . . ?
C22 C23 C24 112.4(2) . . ?
C22 C23 H23A 109.1 . . ?
C24 C23 H23A 109.1 . . ?
C22 C23 H23B 109.1 . . ?
C24 C23 H23B 109.1 . . ?
H23A C23 H23B 107.8 . . ?
C25 C24 C23 113.4(2) . . ?
C25 C24 H24A 108.9 . . ?
C23 C24 H24A 108.9 . . ?
C25 C24 H24B 108.9 . . ?
C23 C24 H24B 108.9 . . ?
H24A C24 H24B 107.7 . . ?
C24 C25 C26 112.4(2) . . ?
C24 C25 H25A 109.1 . . ?
C26 C25 H25A 109.1 . . ?
C24 C25 H25B 109.1 . . ?
C26 C25 H25B 109.1 . . ?
H25A C25 H25B 107.9 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C27 N20 112.60(19) . . ?
C28 C27 H27A 109.1 . . ?
N20 C27 H27A 109.1 . . ?
C28 C27 H27B 109.1 . . ?
N20 C27 H27B 109.1 . . ?
H27A C27 H27B 107.8 . . ?
C29 C28 C27 124.1(3) . . ?
C29 C28 H28 118.0 . . ?
C27 C28 H28 118.0 . . ?
C28 C29 H29A 120.0 . . ?
C28 C29 H29B 120.0 . . ?
H29A C29 H29B 120.0 . . ?
C31 C30 N20 113.08(18) . . ?
C31 C30 H30A 109.0 . . ?
N20 C30 H30A 109.0 . . ?
C31 C30 H30B 109.0 . . ?
N20 C30 H30B 109.0 . . ?
H30A C30 H30B 107.8 . . ?
C32 C31 C30 122.5(2) . . ?
C32 C31 H31 118.7 . . ?
C30 C31 H31 118.7 . . ?
C31 C32 H32A 120.0 . . ?
C31 C32 H32B 120.0 . . ?
H32A C32 H32B 120.0 . . ?

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
O3 S1 C5 C10 111.9(2) . . . . ?
O2 S1 C5 C10 -127.28(19) . . . . ?
O4 S1 C5 C10 -8.8(2) . . . . ?
O3 S1 C5 C6 -68.4(2) . . . . ?
O2 S1 C5 C6 52.4(2) . . . . ?
O4 S1 C5 C6 170.87(18) . . . . ?
C10 C5 C6 C7 0.7(4) . . . . ?
S1 C5 C6 C7 -179.02(19) . . . . ?
C5 C6 C7 C8 -0.9(4) . . . . ?
C6 C7 C8 C9 1.2(4) . . . . ?
C6 C7 C8 N11 -179.8(2) . . . . ?
C7 C8 C9 C10 -1.4(4) . . . . ?
N11 C8 C9 C10 179.5(2) . . . . ?
C8 C9 C10 C5 1.2(4) . . . . ?
C6 C5 C10 C9 -0.8(4) . . . . ?
S1 C5 C10 C9 178.84(19) . . . . ?
C9 C8 N11 C12 -163.2(2) . . . . ?
C7 C8 N11 C12 17.8(3) . . . . ?
C8 N11 C12 C13 178.7(2) . . . . ?
N11 C12 C13 C14 -178.2(2) . . . . ?
N11 C12 C13 C18 -1.0(3) . . . . ?
C18 C13 C14 C15 -0.7(4) . . . . ?
C12 C13 C14 C15 176.6(2) . . . . ?
C13 C14 C15 C16 -0.3(4) . . . . ?
C14 C15 C16 C17 1.0(4) . . . . ?
C15 C16 C17 C18 -0.5(4) . . . . ?
C16 C17 C18 O19 -179.6(2) . . . . ?
C16 C17 C18 C13 -0.6(4) . . . . ?
C14 C13 C18 O19 -179.9(2) . . . . ?
C12 C13 C18 O19 2.9(3) . . . . ?
C14 C13 C18 C17 1.2(3) . . . . ?
C12 C13 C18 C17 -176.0(2) . . . . ?
C27 N20 C21 C22 -54.3(2) . . . . ?
C30 N20 C21 C22 180.00(18) . . . . ?
N20 C21 C22 C23 -147.0(2) . . . . ?
C21 C22 C23 C24 -173.39(19) . . . . ?
C22 C23 C24 C25 -163.9(2) . . . . ?
C23 C24 C25 C26 -177.0(2) . . . . ?
C21 N20 C27 C28 -59.6(3) . . . . ?
C30 N20 C27 C28 66.5(3) . . . . ?
N20 C27 C28 C29 121.9(3) . . . . ?
C21 N20 C30 C31 -62.0(2) . . . . ?
C27 N20 C30 C31 170.93(18) . . . . ?
N20 C30 C31 C32 118.8(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.985
_diffrn_reflns_theta_full        25.24
_diffrn_measured_fraction_theta_full 0.989
_refine_diff_density_max         0.209
_refine_diff_density_min         -0.266
_refine_diff_density_rms         0.066
_database_code_depnum_ccdc_archive 'CCDC 947429'