#Supplementary Material (ESI) for Soft Matter
#This journal is (c) The Royal Society of Chemistry 2010

data_global

_journal_coden_Cambridge         777

loop_
_publ_author_name
'Virpi Noponen'
'Manu Lahtinen'
'Hannu Salo'
'Elina Sievanen'
'Arto Valkonen'

_publ_contact_author_name        'Virpi Noponen'
_publ_contact_author_email       VIRPI.NOPONEN@JYU.FI

_publ_section_title              
;
Bile acid-amino acid ester conjugates: Gelation, structural
properties, and thermoreversible solid to solid phase transition
;

# Attachment 'Compound_1b-Soft_Matter-2009-Noponen.cif'

##############################################################################
### FullProf-generated CIF output file (version: February 2008) ###
### Template of CIF submission form for structure report ###
##############################################################################

data_TAZ070
_database_code_depnum_ccdc_archive 'CCDC 757362'
#TrackingRef 'Compound_1b-Soft_Matter-2009-Noponen.cif'

_chemical_name_systematic        
; ?
;
_chemical_name_common            ?
_chemical_formula_moiety         'C30 H51 N1 O4 S1'
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_formula_iupac          ?
_chemical_formula_sum            'C30 H51 N1 O4 S1'
_chemical_formula_weight         ?
_chemical_melting_point          ?
_chemical_compound_source        ?

loop_
_atom_type_symbol
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
s 6.90530 1.46790 5.20340 22.21510 1.43790 0.25360 1.58630 56.17200 0.86690
0.31900 0.55700
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
o 3.04850 13.27710 2.28680 5.70110 1.54630 0.32390 0.86700 32.90890 0.25080
0.04700 0.03200
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
h 0.49300 10.51090 0.32291 26.12570 0.14019 3.14236 0.04081 57.79970 0.00304
0.00000 0.00000
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
n 12.21260 0.00570 3.13220 9.89330 2.01250 28.99750 1.16630 0.58260 -11.52900
0.02900 0.01800
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
c 2.31000 20.84390 1.02000 10.20750 1.58860 0.56870 0.86500 51.65120 0.21560
0.01700 0.00900
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5

#=============================================================================

# 3. POWDER SPECIMEN AND CRYSTAL DATA

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P 1 21 1'
_symmetry_space_group_name_Hall  'P 2yb'

loop_
_symmetry_equiv_pos_as_xyz #<--must include 'x,y,z'
x,y,z
-x,y+1/2,-z

_cell_length_a                   10.1039(3)
_cell_length_b                   7.5996(2)
_cell_length_c                   19.6507(5)
_cell_angle_alpha                90.00000
_cell_angle_beta                 101.6547(19)
_cell_angle_gamma                90.00000
_cell_volume                     1477.78(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    293
_cell_special_details            
; ?
;
# The next three fields give the specimen dimensions in mm. The equatorial
# plane contains the incident and diffracted beam.

_pd_spec_size_axial              10 # perpendicular to
# equatorial plane
_pd_spec_size_equat              10 # parallel to
# scattering vector
# in transmission
_pd_spec_size_thick              0.1 # parallel to
# scattering vector
# in reflection

# The next five fields are character fields that describe the specimen.

_pd_spec_mounting                
# This field should be
# used to give details of the
# container.
; silicon made zero-background holder
;
_pd_spec_mount_mode              reflection

_pd_spec_shape                   flat_sheet # options are 'cylinder'
# 'flat_sheet' or 'irregular'
_pd_char_particle_morphology     'fine powder, visual inspection'
_pd_char_colour                  colorless

#=============================================================================

# 4. EXPERIMENTAL DATA

_pd_calibration_special_details  
# description of the method used
# to calibrate the instrument
; instrument alingement by silicon standard (NIST)
;

_diffrn_ambient_temperature      293(1)
_diffrn_source                   'sealed X-ray'
_diffrn_radiation_type           'CuK\a 1'
_diffrn_radiation_wavelength     1.5406
_diffrn_radiation_monochromator  'Johansson type focusing'
_diffrn_measurement_device_type  "PANalytical X\'pert Pro"
_diffrn_measurement_method       'profile data from \q/2\q scans'
_diffrn_detector_area_resol_mean ? # Not in version 2.0.1
_diffrn_detector                 
'real time multi strip detector, window 2.122\%'
_diffrn_detector_type            X\'Celerator
_pd_meas_scan_method             cont # options are 'step', 'cont',
# 'tof', 'fixed' or
# 'disp' (= dispersive)
_pd_meas_special_details         
; ?
;

# The following four items give details of the measured (not processed)
# powder pattern. Angles are in degrees.

_pd_meas_number_of_points        8998
_pd_meas_2theta_range_min        3.01200
_pd_meas_2theta_range_max        74.98800
_pd_meas_2theta_range_inc        0.008001

#=============================================================================

# 5. REFINEMENT DATA

_refine_special_details          
; ?
;

# Use the next field to give any special details about the fitting of the
# powder pattern.

_pd_proc_ls_special_details      
; ?
;

# The next three items are given as text.

_pd_proc_ls_profile_function     pseudo-Voigt
_pd_proc_ls_background_function  
'20 refined points with cubic spline iterpolation'
_pd_proc_ls_pref_orient_corr     
; ?
;

# The following profile R-factors are NOT CORRECTED for background
# The sum is extended to all non-excluded points.
# These are the current CIF standard

_pd_proc_ls_prof_R_factor        4.4660
_pd_proc_ls_prof_wR_factor       5.8799
_pd_proc_ls_prof_wR_expected     5.2485

# The following profile R-factors are CORRECTED for background
# The sum is extended to all non-excluded points.
# These items are not in the current CIF standard, but are defined above

_pd_proc_ls_prof_cR_factor       11.5172
_pd_proc_ls_prof_cwR_factor      11.5079
_pd_proc_ls_prof_cwR_expected    10.2722

# The following items are not in the CIF standard, but are defined above

_pd_proc_ls_prof_chi2            1.2551
_pd_proc_ls_prof_echi2           1.2437

# Items related to LS refinement

_refine_ls_R_I_factor            3.9524
_refine_ls_number_reflns         970
_refine_ls_number_parameters     131
_refine_ls_number_restraints     131

# The following four items apply to angular dispersive measurements.
# 2theta minimum, maximum and increment (in degrees) are for the
# intensities used in the refinement.

_pd_proc_2theta_range_min        2.9596
_pd_proc_2theta_range_max        74.9356
_pd_proc_2theta_range_inc        0.008001
_pd_proc_wavelength              1.540560

# Give appropriate details in the next two text fields.

_pd_proc_info_excluded_regions   ?
_pd_proc_info_data_reduction     ?

# The following items are used to identify the programs used.

_computing_data_collection       "X\'pert data collector"
_computing_structure_solution    'DASH 3.1'
_computing_structure_refinement  'FULLPROF 4.7'
_computing_molecular_graphics    'Mercury 2.2'
_computing_publication_material  ?

#=============================================================================

# 6. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type # Not in version 2.0.1
_atom_site_type_symbol
S1 0.2631(7) 0.7931(15) 0.4548(4) 0.140(4) 1.00000 Uiso S
O3 0.6379(15) 0.330(3) 0.3365(10) 0.079(4) 1.00000 Uiso O
H3O 0.678(18) 0.194(20) 0.355(10) 0.07599 1.00000 Uiso H
O24 0.2361(20) 0.4657(18) 0.6525(9) 0.079(4) 1.00000 Uiso O
O26 0.2461(13) 0.2913(17) 0.4149(5) 0.079(4) 1.00000 Uiso O
O27 0.0862(10) 0.268(2) 0.4932(6) 0.079(4) 1.00000 Uiso O
N24 0.305(2) 0.233(2) 0.5979(8) 0.037(9) 1.00000 Uiso N
H24 0.360(16) 0.113(12) 0.610(7) 0.07599 1.00000 Uiso H
C1 0.3161(14) 0.1334(18) 0.2508(7) 0.0728(16) 1.00000 Uiso C
H1a 0.27221 0.12974 0.30013 0.07599 1.00000 Uiso H
H1b 0.28976 0.00464 0.22810 0.07599 1.00000 Uiso H
C2 0.4598(14) 0.1519(18) 0.2765(7) 0.0728(16) 1.00000 Uiso C
H2a 0.50683 0.04099 0.31032 0.07599 1.00000 Uiso H
H2b 0.51674 0.13580 0.23075 0.07599 1.00000 Uiso H
C3 0.4982(15) 0.3244(19) 0.3074(7) 0.0728(16) 1.00000 Uiso C
H3 0.47068 0.32762 0.36130 0.07599 1.00000 Uiso H
C4 0.4413(14) 0.4782(19) 0.2640(7) 0.0728(16) 1.00000 Uiso C
H4a 0.49694 0.49072 0.22296 0.07599 1.00000 Uiso H
H4b 0.47083 0.60123 0.29663 0.07599 1.00000 Uiso H
C5 0.2953(14) 0.4687(18) 0.2377(7) 0.0728(16) 1.00000 Uiso C
H5 0.24829 0.47124 0.28943 0.07599 1.00000 Uiso H
C6 0.2398(14) 0.6297(18) 0.1944(7) 0.0728(16) 1.00000 Uiso C
H6a 0.27547 0.74541 0.22344 0.07599 1.00000 Uiso H
H6b 0.12670 0.62935 0.19106 0.07599 1.00000 Uiso H
C7 0.2773(14) 0.6168(18) 0.1246(7) 0.0728(16) 1.00000 Uiso C
H7a 0.22225 0.72959 0.09497 0.07599 1.00000 Uiso H
H7b 0.38119 0.63966 0.12991 0.07599 1.00000 Uiso H
C8 0.2278(15) 0.4554(19) 0.0888(7) 0.0728(16) 1.00000 Uiso C
H8 0.11933 0.44140 0.07602 0.07599 1.00000 Uiso H
C9 0.2758(15) 0.2928(20) 0.1301(7) 0.0728(16) 1.00000 Uiso C
H9 0.39775 0.29469 0.14074 0.07599 1.00000 Uiso H
C10 0.2640(15) 0.2821(20) 0.2082(7) 0.0728(16) 1.00000 Uiso C
C11 0.2536(15) 0.1227(18) 0.0904(8) 0.0728(16) 1.00000 Uiso C
H11a 0.14579 0.07922 0.08455 0.07599 1.00000 Uiso H
H11b 0.30782 0.00000 0.12026 0.07599 1.00000 Uiso H
C12 0.2968(15) 0.1254(17) 0.0162(8) 0.0728(16) 1.00000 Uiso C
H12a 0.40258 0.11445 0.02649 0.07599 1.00000 Uiso H
H12b 0.74021 0.48646 0.00644 0.07599 1.00000 Uiso H
C13 0.2353(14) 0.280(2) 0.9830(7) 0.0728(16) 1.00000 Uiso C
C14 0.2838(15) 0.4483(20) 0.0259(7) 0.0728(16) 1.00000 Uiso C
H14 0.38972 0.43515 0.03120 0.07599 1.00000 Uiso H
C15 0.7510(14) 0.1004(17) 0.0254(7) 0.0728(16) 1.00000 Uiso C
H15a 0.69763 0.20352 0.01876 0.07599 1.00000 Uiso H
H15b 0.86544 0.12464 0.03864 0.07599 1.00000 Uiso H
C16 0.7388(15) 0.0299(19) 0.0977(6) 0.0728(16) 1.00000 Uiso C
H16a 0.64801 0.07327 0.11727 0.07599 1.00000 Uiso H
H16b 0.82340 0.03501 0.14364 0.07599 1.00000 Uiso H
C17 0.2822(14) 0.315(2) 0.9143(6) 0.0728(16) 1.00000 Uiso C
H17 0.59782 0.79207 0.07531 0.07599 1.00000 Uiso H
C18 0.0895(12) 0.246(2) 0.9528(7) 0.0728(16) 1.00000 Uiso C
H18a 0.04668 0.12808 0.92603 0.07599 1.00000 Uiso H
H18b 0.02833 0.35807 0.92100 0.07599 1.00000 Uiso H
H18c 0.02751 0.24814 0.99953 0.07599 1.00000 Uiso H
C19 0.1083(12) 0.259(2) 0.1956(7) 0.0728(16) 1.00000 Uiso C
H19a 0.03349 0.35710 0.16358 0.07599 1.00000 Uiso H
H19b 0.06401 0.27506 0.24899 0.07599 1.00000 Uiso H
H19c 0.05989 0.12990 0.17890 0.07599 1.00000 Uiso H
C20 0.2423(14) 0.2180(19) 0.8415(7) 0.0728(16) 1.00000 Uiso C
H20 0.13438 0.19542 0.82938 0.07599 1.00000 Uiso H
C21 0.7047(15) 0.5204(18) 0.1502(8) 0.0728(16) 1.00000 Uiso C
H21a 0.74506 0.43689 0.11513 0.07599 1.00000 Uiso H
H21b 0.59123 0.50975 0.13615 0.07599 1.00000 Uiso H
H21c 0.72881 0.44028 0.20129 0.07599 1.00000 Uiso H
C22 0.2993(12) 0.296(2) 0.7780(6) 0.0728(16) 1.00000 Uiso C
H22a 0.24570 0.42864 0.77369 0.07599 1.00000 Uiso H
H22b 0.40031 0.31629 0.79233 0.07599 1.00000 Uiso H
C23 0.2424(14) 0.1979(20) 0.7112(7) 0.0728(16) 1.00000 Uiso C
H23a 0.31736 0.08949 0.70753 0.07599 1.00000 Uiso H
H23b 0.14710 0.15620 0.70173 0.07599 1.00000 Uiso H
C24 0.245(3) 0.3085(20) 0.6483(9) 0.0728(16) 1.00000 Uiso C
C25 0.3379(13) 0.3164(18) 0.5314(7) 0.0728(16) 1.00000 Uiso C
H25 0.33214 0.46647 0.54420 0.07599 1.00000 Uiso H
C26 0.2082(13) 0.2963(19) 0.4714(7) 0.0728(16) 1.00000 Uiso C
C27 0.0171(13) 0.7386(17) 0.5753(7) 0.0728(16) 1.00000 Uiso C
H27a 0.10838 0.72882 0.55243 0.07599 1.00000 Uiso H
H27b 0.00636 0.10272 0.41011 0.07599 1.00000 Uiso H
H27c 0.02428 0.83063 0.61306 0.07599 1.00000 Uiso H
C28 0.4612(13) 0.2517(19) 0.5165(7) 0.0728(16) 1.00000 Uiso C
H28a 0.47968 0.32922 0.47086 0.07599 1.00000 Uiso H
H28b 0.45253 0.11949 0.50325 0.07599 1.00000 Uiso H
C29 0.5863(13) 0.288(2) 0.5769(7) 0.0728(16) 1.00000 Uiso C
H29a 0.59300 0.17460 0.61235 0.07599 1.00000 Uiso H
H29b 0.56951 0.40496 0.60705 0.07599 1.00000 Uiso H
C30 0.2134(15) 0.0163(18) 0.4338(8) 0.0728(16) 1.00000 Uiso C
H30a 0.12492 0.06342 0.45037 0.07599 1.00000 Uiso H
H30b 0.21864 0.06470 0.38322 0.07599 1.00000 Uiso H
H30c 0.29917 0.11573 0.47057 0.07599 1.00000 Uiso H

# Note: if the displacement parameters were refined anisotropically
# the U matrices should be given as for single-crystal studies.

#=============================================================================

# 7. DISTANCES AND ANGLES / MOLECULAR GEOMETRY

_geom_special_details            ?

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 C29 1.757(16) 2_656 ?
S1 C30 1.793(18) 1_565 ?
O3 H3O 1.14(16) . ?
O3 C3 1.41(2) . ?
O3 H3 1.851(17) . ?
H3O O3 1.14(16) . ?
H3O O24 1.96(16) 2_646 ?
O24 H3O 1.96(16) 2_656 ?
O24 C24 1.20(2) . ?
O26 C26 1.246(18) . ?
O26 H30b 1.833(13) . ?
O26 H30c 1.740(12) . ?
O27 C26 1.401(18) . ?
O27 C27 1.544(16) 2_546 ?
O27 H30a 1.847(14) . ?
N24 H24 1.07(11) . ?
N24 C24 1.39(3) . ?
N24 C25 1.55(2) . ?
H24 N24 1.07(11) . ?
C1 H1a 1.145(15) . ?
C1 H1b 1.086(13) . ?
C1 C2 1.445(19) . ?
C1 C10 1.441(20) . ?
H1a C1 1.145(15) . ?
H1a H1b 1.743610(4) . ?
H1a H30b 1.886878(5) . ?
H1b C1 1.086(13) . ?
H1b H1a 1.743610(4) . ?
H1b H6a 1.976098(5) 1_545 ?
C2 C1 1.445(19) . ?
C2 H2a 1.118(13) . ?
C2 H2b 1.168(15) . ?
C2 C3 1.464(20) . ?
H2a C2 1.118(13) . ?
H2a H2b 1.742785(4) . ?
H2b C2 1.168(15) . ?
H2b H2a 1.742785(4) . ?
C3 O3 1.41(2) . ?
C3 C2 1.464(20) . ?
C3 H3 1.148(15) . ?
C3 C4 1.492(19) . ?
H3 O3 1.851(17) . ?
H3 C3 1.148(15) . ?
C4 C3 1.492(19) . ?
C4 H4a 1.076(15) . ?
C4 H4b 1.139(14) . ?
C4 C5 1.463(19) . ?
H4a C4 1.076(15) . ?
H4a H4b 1.739242(4) . ?
H4b C4 1.139(14) . ?
H4b H4a 1.739242(4) . ?
C5 C4 1.463(19) . ?
C5 H5 1.206(15) . ?
C5 C6 1.531(19) . ?
C5 C10 1.54(2) . ?
H5 C5 1.206(15) . ?
C6 C5 1.531(19) . ?
C6 H6a 1.070(13) . ?
C6 H6b 1.131(14) . ?
C6 C7 1.50(2) . ?
H6a H1b 1.976098(5) 1_565 ?
H6a C6 1.070(13) . ?
H6a H6b 1.748098(4) . ?
H6b C6 1.131(14) . ?
H6b H6a 1.748098(4) . ?
C7 C6 1.50(2) . ?
C7 H7a 1.119(13) . ?
C7 H7b 1.048(14) . ?
C7 C8 1.452(19) . ?
H7a C7 1.119(13) . ?
H7a H7b 1.752699(5) . ?
H7b C7 1.048(14) . ?
H7b H7a 1.752699(5) . ?
C8 C7 1.452(19) . ?
C8 H8 1.079(15) . ?
C8 C9 1.50(2) . ?
C8 C14 1.46(2) . ?
H8 C8 1.079(15) . ?
C9 C8 1.50(2) . ?
C9 H9 1.208(15) . ?
C9 C10 1.57(2) . ?
C9 C11 1.50(2) . ?
H9 C9 1.208(15) . ?
C10 C1 1.441(20) . ?
C10 C5 1.54(2) . ?
C10 C9 1.57(2) . ?
C10 C19 1.552(19) . ?
C11 C9 1.50(2) . ?
C11 H11a 1.122(15) . ?
C11 H11b 1.176(14) . ?
C11 C12 1.60(2) . ?
H11a C11 1.122(15) . ?
H11a H11b 1.752403(5) . ?
H11b C11 1.176(14) . ?
H11b H11a 1.752403(5) . ?
C12 C11 1.60(2) . ?
C12 H12a 1.050(15) . ?
C12 H12b 1.177(13) 2_645 ?
C12 C13 1.424(20) 1_554 ?
H12a C12 1.050(15) . ?
H12a H12b 1.751887(4) 2_645 ?
H12b C12 1.177(13) 2_655 ?
H12b H12a 1.751887(4) 2_655 ?
C13 C12 1.424(20) 1_556 ?
C13 C14 1.56(2) 1_556 ?
C13 C17 1.542(20) . ?
C13 C18 1.495(18) . ?
C14 C8 1.46(2) . ?
C14 C13 1.56(2) 1_554 ?
C14 H14 1.059(15) . ?
C14 C15 1.527(19) 2_655 ?
H14 C14 1.059(15) . ?
C15 C14 1.527(19) 2_645 ?
C15 H15a 0.945(13) . ?
C15 H15b 1.148(14) . ?
C15 C16 1.546(19) . ?
H15a C15 0.945(13) . ?
H15a H15b 1.766117(5) . ?
H15b C15 1.148(14) . ?
H15b H15a 1.766117(5) . ?
C16 C15 1.546(19) . ?
C16 H16a 1.114(15) . ?
C16 H16b 1.111(12) . ?
C16 C17 1.66(2) 2_646 ?
H16a C16 1.114(15) . ?
H16a H16b 1.767045(5) . ?
H16b C16 1.111(12) . ?
H16b H16a 1.767045(5) . ?
C17 C13 1.542(20) . ?
C17 C16 1.66(2) 2_656 ?
C17 H17 1.201(14) 2_646 ?
C17 C20 1.587(18) . ?
H17 C17 1.201(14) 2_656 ?
C18 C13 1.495(18) . ?
C18 H18a 1.084(14) . ?
C18 H18b 1.158(14) . ?
C18 H18c 1.212(14) . ?
H18a C18 1.084(14) . ?
H18a H18b 1.758311(5) . ?
H18a H18c 1.751890(4) . ?
H18b C18 1.158(14) . ?
H18b H18a 1.758311(5) . ?
H18b H18c 1.756288(4) . ?
H18c C18 1.212(14) . ?
H18c H18a 1.751890(4) . ?
H18c H18b 1.756288(4) . ?
C19 C10 1.552(19) . ?
C19 H19a 1.154(13) . ?
C19 H19b 1.227(14) . ?
C19 H19c 1.116(14) . ?
H19a C19 1.154(13) . ?
H19a H19b 1.758301(5) . ?
H19a H19c 1.763685(4) . ?
H19b C19 1.227(14) . ?
H19b H19a 1.758301(5) . ?
H19b H19c 1.758561(4) . ?
H19c C19 1.116(14) . ?
H19c H19a 1.763685(4) . ?
H19c H19b 1.758561(4) . ?
C20 C17 1.587(18) . ?
C20 H20 1.082(14) . ?
C20 C21 1.592(20) 2_646 ?
C20 C22 1.591(20) . ?
H20 C20 1.082(14) . ?
C21 C20 1.592(20) 2_656 ?
C21 H21a 1.076(16) . ?
C21 H21b 1.127(15) . ?
C21 H21c 1.157(15) . ?
H21a C21 1.076(16) . ?
H21a H21b 1.775494(4) . ?
H21a H21c 1.733940(5) . ?
H21b C21 1.127(15) . ?
H21b H21a 1.775494(4) . ?
H21b H21c 1.769375(5) . ?
H21c C21 1.157(15) . ?
H21c H21a 1.733940(5) . ?
H21c H21b 1.769375(5) . ?
C22 C20 1.591(20) . ?
C22 H22a 1.139(15) . ?
C22 H22b 1.014(12) . ?
C22 C23 1.518(18) . ?
H22a C22 1.139(15) . ?
H22a H22b 1.752805(4) . ?
H22b C22 1.014(12) . ?
H22b H22a 1.752805(4) . ?
C23 C22 1.518(18) . ?
C23 H23a 1.131(15) . ?
C23 H23b 0.995(14) . ?
C23 C24 1.50(2) . ?
H23a C23 1.131(15) . ?
H23a H23b 1.774872(5) . ?
H23b C23 0.995(14) . ?
H23b H23a 1.774872(5) . ?
H23b C24 1.96(2) . ?
C24 O24 1.20(2) . ?
C24 N24 1.39(3) . ?
C24 C23 1.50(2) . ?
C24 H23b 1.96(2) . ?
C25 N24 1.55(2) . ?
C25 H25 1.172(14) . ?
C25 C26 1.583(17) . ?
C25 C28 1.424(20) . ?
C25 H30c 1.928(13) . ?
H25 C25 1.172(14) . ?
C26 O26 1.246(18) . ?
C26 O27 1.401(18) . ?
C26 C25 1.583(17) . ?
C26 H30a 1.967(14) . ?
C26 H30c 1.654(14) . ?
C27 O27 1.544(16) 2_556 ?
C27 H27a 1.107(14) . ?
C27 H27b 1.110(13) 2_556 ?
C27 H27c 1.012(13) . ?
C27 H30a 1.948(13) 2_556 ?
H27a C27 1.107(14) . ?
H27a H27b 1.774553(4) 2_556 ?
H27a H27c 1.774602(4) . ?
H27b C27 1.110(13) 2_546 ?
H27b H27a 1.774553(4) 2_546 ?
H27b H27c 1.801695(4) 2_546 ?
H27b H30a 1.329360(4) . ?
H27c C27 1.012(13) . ?
H27c H27a 1.774602(4) . ?
H27c H27b 1.801695(4) 2_556 ?
C28 C25 1.424(20) . ?
C28 H28a 1.120(14) . ?
C28 H28b 1.037(14) . ?
C28 C29 1.574(17) . ?
C28 H30c 1.991(13) . ?
H28a C28 1.120(14) . ?
H28a H28b 1.758213(4) . ?
H28b C28 1.037(14) . ?
H28b H28a 1.758213(4) . ?
H28b H30c 1.553133(5) . ?
C29 S1 1.757(16) 2_646 ?
C29 C28 1.574(17) . ?
C29 H29a 1.102(15) . ?
C29 H29b 1.100(15) . ?
H29a C29 1.102(15) . ?
H29a H29b 1.766902(5) . ?
H29b C29 1.100(15) . ?
H29b H29a 1.766902(5) . ?
C30 S1 1.793(18) 1_545 ?
C30 H30a 1.073(16) . ?
C30 H30b 1.071(16) . ?
C30 H30c 1.261(14) . ?
H30a O27 1.847(14) . ?
H30a C26 1.967(14) . ?
H30a C27 1.948(13) 2_546 ?
H30a H27b 1.329360(4) . ?
H30a C30 1.073(16) . ?
H30a H30b 1.772802(5) . ?
H30a H30c 1.770014(5) . ?
H30b O26 1.833(13) . ?
H30b H1a 1.886878(5) . ?
H30b C30 1.071(16) . ?
H30b H30a 1.772802(5) . ?
H30b H30c 1.787318(5) . ?
H30c O26 1.740(12) . ?
H30c C25 1.928(13) . ?
H30c C26 1.654(14) . ?
H30c C28 1.991(13) . ?
H30c H28b 1.553133(5) . ?
H30c C30 1.261(14) . ?
H30c H30a 1.770014(5) . ?
H30c H30b 1.787318(5) . ?

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
C29 S1 C30 99.3(13) 1_666 2_565 ?
H3O O3 C3 111(15) . 2_555 ?
H3O O3 H3 101(14) . 3_555 ?
C3 O3 H3 38.3(10) 2_555 3_555 ?
O3 H3O O24 156(9) . 2_656 ?
H3O O24 C24 147(12) 1_666 2_555 ?
C26 O26 H30b 106.2(13) . 2_555 ?
C26 O26 H30c 64.8(11) . 3_555 ?
H30b O26 H30c 60.0(5) 2_555 3_555 ?
C26 O27 C27 103.7(14) . 2_556 ?
C26 O27 H30a 73.1(11) . 3_555 ?
C27 O27 H30a 69.5(9) 2_556 3_555 ?
H24 N24 C24 118(13) . 2_555 ?
H24 N24 C25 110(11) . 3_555 ?
C24 N24 C25 129(2) 2_555 3_555 ?
H1a C1 H1b 102.8(10) . 2_555 ?
H1a C1 C2 103.9(15) . 3_555 ?
H1a C1 C10 110.6(15) . 4_555 ?
H1b C1 C2 112.1(14) 2_555 3_555 ?
H1b C1 C10 115.9(16) 2_555 4_555 ?
C2 C1 C10 110.5(16) 3_555 4_555 ?
C1 H1a H1b 37.4(9) . 2_555 ?
C1 H1a H30b 165.2(14) . 3_555 ?
H1b H1a H30b 130.8157(6) 2_555 3_555 ?
C1 H1b H1a 39.8(9) . 2_555 ?
C1 H1b H6a 158.0(13) . 3_545 ?
H1a H1b H6a 124.2456(4) 2_555 3_545 ?
C1 C2 H2a 114.3(14) . 2_555 ?
C1 C2 H2b 109.7(15) . 3_555 ?
C1 C2 C3 113.3(17) . 4_555 ?
H2a C2 H2b 99.3(10) 2_555 3_555 ?
H2a C2 C3 112.5(15) 2_555 4_555 ?
H2b C2 C3 106.4(15) 3_555 4_555 ?
C2 H2a H2b 41.4(9) . 2_555 ?
C2 H2b H2a 39.3(9) . 2_555 ?
O3 C3 C2 110.8(18) . 2_555 ?
O3 C3 H3 92.0(16) . 3_555 ?
O3 C3 C4 116.5(18) . 4_555 ?
C2 C3 H3 108.0(15) 2_555 3_555 ?
C2 C3 C4 115.2(17) 2_555 4_555 ?
H3 C3 C4 111.9(15) 3_555 4_555 ?
O3 H3 C3 49.7(12) . 2_555 ?
C3 C4 H4a 107.4(15) . 2_555 ?
C3 C4 H4b 107.1(15) . 3_555 ?
C3 C4 C5 114.1(16) . 4_555 ?
H4a C4 H4b 103.4(11) 2_555 3_555 ?
H4a C4 C5 112.4(16) 2_555 4_555 ?
H4b C4 C5 111.7(14) 3_555 4_555 ?
C4 H4a H4b 39.6(9) . 2_555 ?
C4 H4b H4a 37.0(8) . 2_555 ?
C4 C5 H5 104.0(15) . 2_555 ?
C4 C5 C6 112.8(16) . 3_555 ?
C4 C5 C10 107.1(16) . 4_555 ?
H5 C5 C6 107.1(14) 2_555 3_555 ?
H5 C5 C10 104.2(14) 2_555 4_555 ?
C6 C5 C10 120.2(17) 3_555 4_555 ?
C5 C6 H6a 108.3(14) . 2_555 ?
C5 C6 H6b 106.4(14) . 3_555 ?
C5 C6 C7 108.9(16) . 4_555 ?
H6a C6 H6b 105.1(10) 2_555 3_555 ?
H6a C6 C7 114.9(15) 2_555 4_555 ?
H6b C6 C7 112.7(16) 3_555 4_555 ?
H1b H6a C6 149.0(13) 1_565 2_555 ?
H1b H6a H6b 124.7001(4) 1_565 3_555 ?
C6 H6a H6b 38.7(9) 2_555 3_555 ?
C6 H6b H6a 36.2(8) . 2_555 ?
C6 C7 H7a 103.6(14) . 2_555 ?
C6 C7 H7b 109.4(16) . 3_555 ?
C6 C7 C8 111.9(17) . 4_555 ?
H7a C7 H7b 107.9(10) 2_555 3_555 ?
H7a C7 C8 108.0(15) 2_555 4_555 ?
H7b C7 C8 115.4(16) 3_555 4_555 ?
C7 H7a H7b 34.7(8) . 2_555 ?
C7 H7b H7a 37.4(9) . 2_555 ?
C7 C8 H8 115.5(15) . 2_555 ?
C7 C8 C9 113.0(17) . 3_555 ?
C7 C8 C14 106.7(17) . 4_555 ?
H8 C8 C9 104.3(15) 2_555 3_555 ?
H8 C8 C14 110.4(17) 2_555 4_555 ?
C9 C8 C14 106.8(17) 3_555 4_555 ?
C8 C9 H9 106.9(14) . 2_555 ?
C8 C9 C10 119.4(17) . 3_555 ?
C8 C9 C11 115.4(17) . 4_555 ?
H9 C9 C10 96.2(14) 2_555 3_555 ?
H9 C9 C11 98.1(14) 2_555 4_555 ?
C10 C9 C11 115.5(17) 3_555 4_555 ?
C1 C10 C5 118.7(17) . 2_555 ?
C1 C10 C9 121.3(17) . 3_555 ?
C1 C10 C19 104.1(15) . 4_555 ?
C5 C10 C9 105.7(16) 2_555 3_555 ?
C5 C10 C19 106.8(15) 2_555 4_555 ?
C9 C10 C19 97.2(16) 3_555 4_555 ?
C9 C11 H11a 110.3(15) . 2_555 ?
C9 C11 H11b 114.7(15) . 3_555 ?
C9 C11 C12 114.9(18) . 4_555 ?
H11a C11 H11b 99.3(10) 2_555 3_555 ?
H11a C11 C12 110.3(17) 2_555 4_555 ?
H11b C11 C12 106.2(15) 3_555 4_555 ?
C11 H11a H11b 41.5(9) . 2_555 ?
C11 H11b H11a 39.2(8) . 2_555 ?
C11 C12 H12a 106.1(17) . 2_555 ?
C11 C12 H12b 102.0(15) . 3_655 ?
C11 C12 C13 104.7(17) . 4_554 ?
H12a C12 H12b 103.6(10) 2_555 3_655 ?
H12a C12 C13 119.1(16) 2_555 4_554 ?
H12b C12 C13 119.4(15) 3_655 4_554 ?
C12 H12a H12b 40.8(9) . 2_655 ?
C12 H12b H12a 35.6(8) 1_665 2_665 ?
C12 C13 C14 111.7(17) 1_556 2_556 ?
C12 C13 C17 111.1(17) 1_556 3_555 ?
C12 C13 C18 110.1(16) 1_556 4_555 ?
C14 C13 C17 102.3(15) 2_556 3_555 ?
C14 C13 C18 122.3(16) 2_556 4_555 ?
C17 C13 C18 97.7(15) 3_555 4_555 ?
C8 C14 C13 110.8(17) . 2_554 ?
C8 C14 H14 118.5(17) . 3_555 ?
C8 C14 C15 117.0(17) . 4_665 ?
C13 C14 H14 100.2(15) 2_554 3_555 ?
C13 C14 C15 105.0(16) 2_554 4_665 ?
H14 C14 C15 103.3(14) 3_555 4_665 ?
C14 C15 H15a 119.2(17) 1_655 2_555 ?
C14 C15 H15b 111.0(14) 1_655 3_555 ?
C14 C15 C16 107.1(15) 1_655 4_555 ?
H15a C15 H15b 114.8(11) 2_555 3_555 ?
H15a C15 C16 105.4(15) 2_555 4_555 ?
H15b C15 C16 96.4(14) 3_555 4_555 ?
C15 H15a H15b 36.2(10) . 2_555 ?
C15 H15b H15a 29.1(8) . 2_555 ?
C15 C16 H16a 116.0(16) . 2_555 ?
C15 C16 H16b 122.9(14) . 3_555 ?
C15 C16 C17 104.0(15) . 4_656 ?
H16a C16 H16b 105.1(10) 2_555 3_555 ?
H16a C16 C17 104.5(15) 2_555 4_656 ?
H16b C16 C17 101.8(13) 3_555 4_656 ?
C16 H16a H16b 37.4(9) . 2_555 ?
C16 H16b H16a 37.5(8) . 2_555 ?
C13 C17 C16 104.0(15) . 2_666 ?
C13 C17 H17 107.7(14) . 3_656 ?
C13 C17 C20 130.0(17) . 4_555 ?
C16 C17 H17 105.2(14) 2_666 3_656 ?
C16 C17 C20 109.1(15) 2_666 4_555 ?
H17 C17 C20 98.6(12) 3_656 4_555 ?
C13 C18 H18a 126.9(15) . 2_555 ?
C13 C18 H18b 117.6(14) . 3_555 ?
C13 C18 H18c 108.4(14) . 4_555 ?
H18a C18 H18b 103.2(10) 2_555 3_555 ?
H18a C18 H18c 99.3(10) 2_555 4_555 ?
H18b C18 H18c 95.6(10) 3_555 4_555 ?
C18 H18a H18b 39.9(9) . 2_555 ?
C18 H18a H18c 43.0(9) . 3_555 ?
H18b H18a H18c 60.0444(2) 2_555 3_555 ?
C18 H18b H18a 36.9(8) . 2_555 ?
C18 H18b H18c 43.4(8) . 3_555 ?
H18a H18b H18c 59.7964(2) 2_555 3_555 ?
C18 H18c H18a 37.6(8) . 2_555 ?
C18 H18c H18b 41.0(8) . 3_555 ?
H18a H18c H18b 60.1591(2) 2_555 3_555 ?
C10 C19 H19a 123.0(15) . 2_555 ?
C10 C19 H19b 112.7(15) . 3_555 ?
C10 C19 H19c 121.1(15) . 4_555 ?
H19a C19 H19b 95.2(9) 2_555 3_555 ?
H19a C19 H19c 102.0(10) 2_555 4_555 ?
H19b C19 H19c 97.2(10) 3_555 4_555 ?
C19 H19a H19b 44.0(8) . 2_555 ?
C19 H19a H19c 38.2(8) . 3_555 ?
H19b H19a H19c 59.9084(2) 2_555 3_555 ?
C19 H19b H19a 40.8(8) . 2_555 ?
C19 H19b H19c 39.0(8) . 3_555 ?
H19a H19b H19c 60.1978(2) 2_555 3_555 ?
C19 H19c H19a 39.8(9) . 2_555 ?
C19 H19c H19b 43.8(9) . 3_555 ?
H19a H19c H19b 59.8938(2) 2_555 3_555 ?
C17 C20 H20 109.5(13) . 2_555 ?
C17 C20 C21 109.1(15) . 3_656 ?
C17 C20 C22 117.9(14) . 4_555 ?
H20 C20 C21 100.1(14) 2_555 3_656 ?
H20 C20 C22 113.3(14) 2_555 4_555 ?
C21 C20 C22 105.3(15) 3_656 4_555 ?
C20 C21 H21a 117.3(16) 1_666 2_555 ?
C20 C21 H21b 113.4(15) 1_666 3_555 ?
C20 C21 H21c 113.6(15) 1_666 4_555 ?
H21a C21 H21b 107.4(11) 2_555 3_555 ?
H21a C21 H21c 101.8(11) 2_555 4_555 ?
H21b C21 H21c 101.6(10) 3_555 4_555 ?
C21 H21a H21b 37.3(10) . 2_555 ?
C21 H21a H21c 40.8(10) . 3_555 ?
H21b H21a H21c 60.5397(3) 2_555 3_555 ?
C21 H21b H21a 35.3(9) . 2_555 ?
C21 H21b H21c 39.9(9) . 3_555 ?
H21a H21b H21c 58.5679(3) 2_555 3_555 ?
C21 H21c H21a 37.4(9) . 2_555 ?
C21 H21c H21b 38.6(9) . 3_555 ?
H21a H21c H21b 60.8924(3) 2_555 3_555 ?
C20 C22 H22a 98.4(14) . 2_555 ?
C20 C22 H22b 110.0(15) . 3_555 ?
C20 C22 C23 111.2(16) . 4_555 ?
H22a C22 H22b 108.8(10) 2_555 3_555 ?
H22a C22 C23 106.2(15) 2_555 4_555 ?
H22b C22 C23 119.9(14) 3_555 4_555 ?
C22 H22a H22b 33.2(8) . 2_555 ?
C22 H22b H22a 38.0(9) . 2_555 ?
C22 C23 H23a 105.7(14) . 2_555 ?
C22 C23 H23b 120.1(14) . 3_555 ?
C22 C23 C24 111.8(17) . 4_555 ?
H23a C23 H23b 113.0(11) 2_555 3_555 ?
H23a C23 C24 103.4(16) 2_555 4_555 ?
H23b C23 C24 102(2) 3_555 4_555 ?
C23 H23a H23b 31.1(9) . 2_555 ?
C23 H23b H23a 35.9(10) . 2_555 ?
C23 H23b C24 48.5(15) . 3_555 ?
H23a H23b C24 67.4(9) 2_555 3_555 ?
O24 C24 N24 121(2) . 2_555 ?
O24 C24 C23 119(2) . 3_555 ?
O24 C24 H23b 119.8(16) . 4_555 ?
N24 C24 C23 116(2) 2_555 3_555 ?
N24 C24 H23b 118.6(18) 2_555 4_555 ?
C23 C24 H23b 29.8(11) 3_555 4_555 ?
N24 C25 H25 100.9(15) . 2_555 ?
N24 C25 C26 107.6(16) . 3_555 ?
N24 C25 C28 112.2(20) . 4_555 ?
N24 C25 H30c 98.5(12) . 5_555 ?
H25 C25 C26 100.6(13) 2_555 3_555 ?
H25 C25 C28 117.6(15) 2_555 4_555 ?
H25 C25 H30c 152.9(8) 2_555 5_555 ?
C26 C25 C28 116.1(15) 3_555 4_555 ?
C26 C25 H30c 55.1(9) 3_555 5_555 ?
C28 C25 H30c 71.1(10) 4_555 5_555 ?
O26 C26 O27 135.7(18) . 2_555 ?
O26 C26 C25 108.0(15) . 3_555 ?
O26 C26 H30a 88.9(12) . 4_555 ?
O26 C26 H30c 72.2(11) . 5_555 ?
O27 C26 C25 115.7(14) 2_555 3_555 ?
O27 C26 H30a 63.9(10) 2_555 4_555 ?
O27 C26 H30c 113.6(12) 2_555 5_555 ?
C25 C26 H30a 119.9(10) 3_555 4_555 ?
C25 C26 H30c 73.1(10) 3_555 5_555 ?
H30a C26 H30c 57.8(6) 4_555 5_555 ?
O27 C27 H27a 97.3(12) 1_566 2_555 ?
O27 C27 H27b 102.6(13) 1_566 3_566 ?
O27 C27 H27c 118.4(13) 1_566 4_555 ?
O27 C27 H30a 62.6(9) 1_566 5_566 ?
H27a C27 H27b 106.3(10) 2_555 3_566 ?
H27a C27 H27c 113.7(11) 2_555 4_555 ?
H27a C27 H30a 118.7(8) 2_555 5_566 ?
H27b C27 H27c 116.2(10) 3_566 4_555 ?
H27b C27 H30a 41.1(8) 3_566 5_566 ?
H27c C27 H30a 127.0(8) 4_555 5_566 ?
C27 H27a H27b 36.9(9) . 2_566 ?
C27 H27a H27c 31.5(8) . 3_555 ?
H27b H27a H27c 61.0136(2) 2_566 3_555 ?
C27 H27b H27a 36.8(8) 1_556 2_556 ?
C27 H27b H27c 30.3(8) 1_556 3_556 ?
C27 H27b H30a 105.6(12) 1_556 4_555 ?
H27a H27b H27c 59.4945(2) 2_556 3_556 ?
H27a H27b H30a 117.3956(5) 2_556 4_555 ?
H27c H27b H30a 117.0361(4) 3_556 4_555 ?
C27 H27c H27a 34.8(9) . 2_555 ?
C27 H27c H27b 33.6(9) . 3_566 ?
H27a H27c H27b 59.4918(2) 2_555 3_566 ?
C25 C28 H28a 106.1(15) . 2_555 ?
C25 C28 H28b 110.7(16) . 3_555 ?
C25 C28 C29 112.8(15) . 4_555 ?
C25 C28 H30c 66.4(10) . 5_555 ?
H28a C28 H28b 109.1(11) 2_555 3_555 ?
H28a C28 C29 105.9(13) 2_555 4_555 ?
H28a C28 H30c 99.5(8) 2_555 5_555 ?
H28b C28 C29 111.9(14) 3_555 4_555 ?
H28b C28 H30c 50.5(9) 3_555 5_555 ?
C29 C28 H30c 153.4(11) 4_555 5_555 ?
C28 H28a H28b 33.9(9) . 2_555 ?
C28 H28b H28a 37.0(9) . 2_555 ?
C28 H28b H30c 98.5(12) . 3_555 ?
H28a H28b H30c 94.7371(3) 2_555 3_555 ?
S1 C29 C28 111.0(12) 1_656 2_555 ?
S1 C29 H29a 107.1(11) 1_656 3_555 ?
S1 C29 H29b 114.3(11) 1_656 4_555 ?
C28 C29 H29a 106.1(13) 2_555 3_555 ?
C28 C29 H29b 111.1(14) 2_555 4_555 ?
H29a C29 H29b 106.7(11) 3_555 4_555 ?
C29 H29a H29b 36.6(9) . 2_555 ?
C29 H29b H29a 36.7(9) . 2_555 ?
S1 C30 H30a 117.2(13) 1_545 2_555 ?
S1 C30 H30b 118.3(13) 1_545 3_555 ?
S1 C30 H30c 107.9(11) 1_545 4_555 ?
H30a C30 H30b 111.6(12) 2_555 3_555 ?
H30a C30 H30c 98.3(11) 2_555 4_555 ?
H30b C30 H30c 99.7(11) 3_555 4_555 ?
O27 H30a C26 43.0(7) . 2_555 ?
O27 H30a C27 47.9(7) . 3_556 ?
O27 H30a H27b 80.4(8) . 4_555 ?
O27 H30a C30 133.3(19) . 5_555 ?
O27 H30a H30b 121.9(8) . 6_555 ?
O27 H30a H30c 90.1(7) . 7_555 ?
C26 H30a C27 72.6(8) 2_555 3_556 ?
C26 H30a H27b 102.6(8) 2_555 4_555 ?
C26 H30a C30 91.0(16) 2_555 5_555 ?
C26 H30a H30b 83.2(7) 2_555 6_555 ?
C26 H30a H30c 52.2(6) 2_555 7_555 ?
C27 H30a H27b 33.3(5) 3_556 4_555 ?
C27 H30a C30 139.9(18) 3_556 5_555 ?
C27 H30a H30b 106.3(8) 3_556 6_555 ?
C27 H30a H30c 123.5(8) 3_556 7_555 ?
H27b H30a C30 126.9(15) 4_555 5_555 ?
H27b H30a H30b 96.2235(4) 4_555 6_555 ?
H27b H30a H30c 144.9773(7) 4_555 7_555 ?
C30 H30a H30b 34.2(10) 5_555 6_555 ?
C30 H30a H30c 44.8(10) 5_555 7_555 ?
H30b H30a H30c 60.5951(3) 6_555 7_555 ?
O26 H30b H1a 89.9(6) . 2_555 ?
O26 H30b C30 92.3(15) . 3_555 ?
O26 H30b H30a 79.6(7) . 4_555 ?
O26 H30b H30c 57.4(5) . 5_555 ?
H1a H30b C30 165.8(16) 2_555 3_555 ?
H1a H30b H30a 159.2702(6) 2_555 4_555 ?
H1a H30b H30c 128.2932(6) 2_555 5_555 ?
C30 H30b H30a 34.3(10) 3_555 4_555 ?
C30 H30b H30c 44.1(10) 3_555 5_555 ?
H30a H30b H30c 59.6253(3) 4_555 5_555 ?
O26 H30c C25 77.4(8) . 2_555 ?
O26 H30c C26 43.0(8) . 3_555 ?
O26 H30c C28 90.4(9) . 4_555 ?
O26 H30c H28b 113.6(8) . 5_555 ?
O26 H30c C30 90.6(13) . 6_555 ?
O26 H30c H30a 82.2(7) . 7_555 ?
O26 H30c H30b 62.6(6) . 8_555 ?
C25 H30c C26 51.8(8) 2_555 3_555 ?
C25 H30c C28 42.6(7) 2_555 4_555 ?
C25 H30c H28b 70.6(7) 2_555 5_555 ?
C25 H30c C30 149.2(16) 2_555 6_555 ?
C25 H30c H30a 112.6(8) 2_555 7_555 ?
C25 H30c H30b 139.7(9) 2_555 8_555 ?
C26 H30c C28 88.4(10) 3_555 4_555 ?
C26 H30c H28b 119.4(9) 3_555 5_555 ?
C26 H30c C30 100.6(15) 3_555 6_555 ?
C26 H30c H30a 70.1(7) 3_555 7_555 ?
C26 H30c H30b 92.5(8) 3_555 8_555 ?
C28 H30c H28b 31.0(5) 4_555 5_555 ?
C28 H30c C30 167.8(16) 4_555 6_555 ?
C28 H30c H30a 155.2(8) 4_555 7_555 ?
C28 H30c H30b 136.1(8) 4_555 8_555 ?
H28b H30c C30 139.5(12) 5_555 6_555 ?
H28b H30c H30a 163.9354(7) 5_555 7_555 ?
H28b H30c H30b 128.5860(6) 5_555 8_555 ?
C30 H30c H30a 36.9(8) 6_555 7_555 ?
C30 H30c H30b 36.2(8) 6_555 8_555 ?
H30a H30c H30b 59.7796(3) 7_555 8_555 ?

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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
? ? ? ? ? ? ? ? ? ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
? ? ? ? ? ? ? ? ? ? ?

#=============================================================================

#=============================================================================
# Additional structures (last six sections and associated data_? identifiers)
# may be added at this point.
#=============================================================================

# The following lines are used to test the character set of files sent by
# network email or other means. They are not part of the CIF data set.
# abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789
# !@#$%^&*()_+{}:"~<>?|\-=[];'`,./

# Attachment 'Compounds-1-3-Soft_Matter-2009-Noponen.cif'

data_(1)
_database_code_depnum_ccdc_archive 'CCDC 757363'
#TrackingRef 'Compounds-1-3-Soft_Matter-2009-Noponen.cif'

_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H51 N O4 S'
_chemical_formula_sum            'C30 H51 N O4 S'
_chemical_formula_weight         521.78
_chemical_absolute_configuration syn

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   P21

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

_cell_length_a                   9.9056(3)
_cell_length_b                   7.6387(3)
_cell_length_c                   19.5268(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 104.788(2)
_cell_angle_gamma                90.00
_cell_volume                     1428.57(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    5821
_cell_measurement_theta_max      28.283
_cell_measurement_theta_min      0.407

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.213
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             572
_exptl_absorpt_coefficient_mu    0.148
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      123(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 Kappa APEX-II'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_detector_area_resol_mean 9
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            8897
_diffrn_reflns_av_R_equivalents  0.0532
_diffrn_reflns_av_sigmaI/netI    0.0726
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.13
_diffrn_reflns_theta_max         25.50
_reflns_number_total             5294
_reflns_number_gt                4374
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Collect (Bruker, 2004)'
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_reduction        'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SIR-2002 (Burla, et al., 2003)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  
'SHELXL-97; MERCURY (Macrae, <i>et al.</i>, 2006)'

_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^)+(0.0200P)^2^+1.4413P] 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     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.03(11)
_refine_ls_number_reflns         5294
_refine_ls_number_parameters     331
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0770
_refine_ls_R_factor_gt           0.0568
_refine_ls_wR_factor_ref         0.1134
_refine_ls_wR_factor_gt          0.1040
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_restrained_S_all      1.054
_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 0.33555(9) 0.49848(14) 0.61000(5) 0.0300(2) Uani 1 1 d . . .
O3 O 1.1817(3) 0.3582(3) 1.34551(13) 0.0276(6) Uani 1 1 d D . .
H3O H 1.154(4) 0.450(4) 1.361(2) 0.041 Uiso 1 1 d D . .
O24 O 0.9042(2) 0.2062(3) 0.62341(12) 0.0233(6) Uani 1 1 d . . .
O26 O 0.6376(2) 0.4918(4) 0.41330(12) 0.0306(6) Uani 1 1 d . . .
O27 O 0.8483(2) 0.3785(4) 0.46492(12) 0.0302(6) Uani 1 1 d . . .
N24 N 0.8003(3) 0.4693(4) 0.59425(13) 0.0190(6) Uani 1 1 d D . .
H24 H 0.800(4) 0.586(3) 0.6035(18) 0.023 Uiso 1 1 d D . .
C1 C 1.4121(4) 0.5729(5) 1.24199(18) 0.0213(8) Uani 1 1 d . . .
H1A H 1.4966 0.5864 1.2816 0.026 Uiso 1 1 calc R . .
H1B H 1.4011 0.6814 1.2134 0.026 Uiso 1 1 calc R . .
C2 C 1.2859(4) 0.5529(5) 1.27239(18) 0.0213(8) Uani 1 1 d . . .
H2A H 1.2793 0.6554 1.3024 0.026 Uiso 1 1 calc R . .
H2B H 1.1997 0.5482 1.2333 0.026 Uiso 1 1 calc R . .
C3 C 1.2986(3) 0.3878(5) 1.31594(16) 0.0210(7) Uani 1 1 d . . .
H3 H 1.3855 0.3951 1.3555 0.025 Uiso 1 1 calc R . .
C4 C 1.3105(3) 0.2325(5) 1.26991(17) 0.0208(7) Uani 1 1 d . . .
H4A H 1.2243 0.2236 1.2310 0.025 Uiso 1 1 calc R . .
H4B H 1.3187 0.1242 1.2985 0.025 Uiso 1 1 calc R . .
C5 C 1.4372(3) 0.2468(5) 1.23825(17) 0.0208(7) Uani 1 1 d . . .
H5 H 1.5222 0.2519 1.2789 0.025 Uiso 1 1 calc R . .
C6 C 1.4512(4) 0.0840(5) 1.19555(18) 0.0244(9) Uani 1 1 d . . .
H6A H 1.4445 -0.0215 1.2239 0.029 Uiso 1 1 calc R . .
H6B H 1.5443 0.0837 1.1856 0.029 Uiso 1 1 calc R . .
C7 C 1.3371(4) 0.0758(5) 1.12478(17) 0.0223(8) Uani 1 1 d . . .
H7A H 1.3543 -0.0265 1.0970 0.027 Uiso 1 1 calc R . .
H7B H 1.2446 0.0605 1.1346 0.027 Uiso 1 1 calc R . .
C8 C 1.3363(3) 0.2432(5) 1.08126(16) 0.0170(7) Uani 1 1 d . . .
H8 H 1.4285 0.2525 1.0694 0.020 Uiso 1 1 calc R . .
C9 C 1.3179(3) 0.4065(5) 1.12433(15) 0.0164(7) Uani 1 1 d . . .
H9 H 1.2280 0.3901 1.1379 0.020 Uiso 1 1 calc R . .
C10 C 1.4348(3) 0.4179(5) 1.19523(16) 0.0194(7) Uani 1 1 d . . .
C11 C 1.3019(4) 0.5754(5) 1.08072(18) 0.0225(8) Uani 1 1 d . . .
H11A H 1.3939 0.6073 1.0732 0.027 Uiso 1 1 calc R . .
H11B H 1.2730 0.6708 1.1082 0.027 Uiso 1 1 calc R . .
C12 C 1.1950(4) 0.5619(5) 1.00808(17) 0.0202(8) Uani 1 1 d . . .
H12A H 1.0999 0.5505 1.0152 0.024 Uiso 1 1 calc R . .
H12B H 1.1979 0.6705 0.9808 0.024 Uiso 1 1 calc R . .
C13 C 1.2250(3) 0.4045(5) 0.96565(16) 0.0177(7) Uani 1 1 d . . .
C14 C 1.2215(3) 0.2405(5) 1.01181(16) 0.0161(7) Uani 1 1 d . . .
H14 H 1.1303 0.2430 1.0249 0.019 Uiso 1 1 calc R . .
C15 C 1.2152(4) 0.0871(5) 0.96119(18) 0.0228(8) Uani 1 1 d . . .
H15A H 1.1705 -0.0159 0.9770 0.027 Uiso 1 1 calc R . .
H15B H 1.3100 0.0539 0.9579 0.027 Uiso 1 1 calc R . .
C16 C 1.1267(4) 0.1552(5) 0.88945(18) 0.0222(8) Uani 1 1 d . . .
H16A H 1.0344 0.0967 0.8770 0.027 Uiso 1 1 calc R . .
H16B H 1.1743 0.1308 0.8516 0.027 Uiso 1 1 calc R . .
C17 C 1.1086(3) 0.3560(4) 0.89718(17) 0.0171(7) Uani 1 1 d . . .
H17 H 1.0161 0.3755 0.9077 0.021 Uiso 1 1 calc R . .
C18 C 1.3661(3) 0.4251(5) 0.94722(17) 0.0241(8) Uani 1 1 d . . .
H18A H 1.3641 0.5301 0.9182 0.036 Uiso 1 1 calc R . .
H18B H 1.3835 0.3220 0.9208 0.036 Uiso 1 1 calc R . .
H18C H 1.4407 0.4361 0.9909 0.036 Uiso 1 1 calc R . .
C19 C 1.5798(3) 0.4472(5) 1.18143(17) 0.0274(9) Uani 1 1 d . . .
H19A H 1.5999 0.3521 1.1518 0.041 Uiso 1 1 calc R . .
H19B H 1.6511 0.4490 1.2266 0.041 Uiso 1 1 calc R . .
H19C H 1.5804 0.5592 1.1570 0.041 Uiso 1 1 calc R . .
C20 C 1.1080(3) 0.4577(4) 0.82873(15) 0.0185(8) Uani 1 1 d . . .
H20 H 1.2003 0.4380 0.8180 0.022 Uiso 1 1 calc R . .
C21 C 1.0902(4) 0.6557(5) 0.83660(18) 0.0249(8) Uani 1 1 d . . .
H21A H 1.1636 0.6992 0.8767 0.037 Uiso 1 1 calc R . .
H21B H 0.9986 0.6794 0.8450 0.037 Uiso 1 1 calc R . .
H21C H 1.0972 0.7150 0.7931 0.037 Uiso 1 1 calc R . .
C22 C 0.9940(3) 0.3847(5) 0.76610(16) 0.0211(7) Uani 1 1 d . . .
H22A H 1.0012 0.2554 0.7660 0.025 Uiso 1 1 calc R . .
H22B H 0.9013 0.4152 0.7730 0.025 Uiso 1 1 calc R . .
C23 C 1.0044(3) 0.4550(5) 0.69384(16) 0.0225(8) Uani 1 1 d . . .
H23A H 0.9865 0.5826 0.6915 0.027 Uiso 1 1 calc R . .
H23B H 1.0999 0.4352 0.6885 0.027 Uiso 1 1 calc R . .
C24 C 0.8996(3) 0.3647(5) 0.63385(16) 0.0192(8) Uani 1 1 d . . .
C25 C 0.6885(3) 0.4017(5) 0.53633(16) 0.0211(7) Uani 1 1 d . . .
H25 H 0.6836 0.2723 0.5433 0.025 Uiso 1 1 calc R . .
C26 C 0.7190(3) 0.4312(5) 0.46399(17) 0.0212(8) Uani 1 1 d . . .
C27 C 0.8828(4) 0.3882(6) 0.39728(17) 0.0330(9) Uani 1 1 d . . .
H27A H 0.9786 0.3469 0.4027 0.049 Uiso 1 1 calc R . .
H27B H 0.8750 0.5097 0.3807 0.049 Uiso 1 1 calc R . .
H27C H 0.8182 0.3146 0.3628 0.049 Uiso 1 1 calc R . .
C28 C 0.5468(3) 0.4780(5) 0.53836(17) 0.0223(7) Uani 1 1 d . . .
H28A H 0.4789 0.4571 0.4922 0.027 Uiso 1 1 calc R . .
H28B H 0.5560 0.6061 0.5458 0.027 Uiso 1 1 calc R . .
C29 C 0.4919(3) 0.3961(5) 0.59757(17) 0.0224(7) Uani 1 1 d . . .
H29A H 0.5658 0.4034 0.6425 0.027 Uiso 1 1 calc R . .
H29B H 0.4725 0.2706 0.5867 0.027 Uiso 1 1 calc R . .
C30 C 0.2038(4) 0.4177(6) 0.53476(19) 0.0320(9) Uani 1 1 d . . .
H30A H 0.1126 0.4658 0.5358 0.048 Uiso 1 1 calc R . .
H30B H 0.2004 0.2896 0.5367 0.048 Uiso 1 1 calc R . .
H30C H 0.2267 0.4538 0.4909 0.048 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 0.0206(4) 0.0406(6) 0.0285(5) -0.0113(5) 0.0057(4) -0.0010(5)
O3 0.0304(14) 0.0293(17) 0.0294(14) -0.0033(12) 0.0188(11) -0.0012(12)
O24 0.0249(13) 0.0188(15) 0.0249(13) 0.0009(11) 0.0041(10) 0.0030(10)
O26 0.0344(14) 0.0366(15) 0.0185(12) 0.0007(13) 0.0028(10) 0.0076(14)
O27 0.0223(13) 0.0491(17) 0.0186(12) -0.0001(13) 0.0044(10) -0.0020(13)
N24 0.0161(13) 0.0208(17) 0.0186(14) -0.0027(13) 0.0016(11) -0.0007(13)
C1 0.0218(18) 0.0237(19) 0.0170(18) -0.0004(15) 0.0027(15) -0.0046(15)
C2 0.0251(18) 0.0187(19) 0.0205(18) -0.0047(14) 0.0065(15) -0.0011(15)
C3 0.0237(18) 0.0224(18) 0.0171(16) 0.0025(16) 0.0059(14) -0.0024(16)
C4 0.0262(18) 0.0208(19) 0.0161(16) 0.0034(15) 0.0068(14) 0.0004(16)
C5 0.0194(17) 0.025(2) 0.0168(17) 0.0025(16) 0.0019(13) 0.0062(16)
C6 0.027(2) 0.027(2) 0.0180(18) 0.0048(16) 0.0044(16) 0.0083(17)
C7 0.033(2) 0.0162(18) 0.0168(18) -0.0001(14) 0.0054(16) 0.0048(16)
C8 0.0200(16) 0.0150(18) 0.0147(16) 0.0024(15) 0.0023(13) 0.0028(15)
C9 0.0167(16) 0.0172(17) 0.0151(15) 0.0025(14) 0.0038(13) -0.0020(14)
C10 0.0166(17) 0.0220(19) 0.0180(16) -0.0005(15) 0.0016(13) -0.0002(15)
C11 0.030(2) 0.0183(19) 0.0172(18) -0.0018(15) 0.0027(15) -0.0010(16)
C12 0.0252(18) 0.0150(18) 0.0189(18) -0.0006(14) 0.0028(14) 0.0018(15)
C13 0.0169(16) 0.0193(18) 0.0150(16) -0.0003(15) 0.0008(13) -0.0007(15)
C14 0.0178(16) 0.0135(18) 0.0174(16) 0.0007(15) 0.0053(13) -0.0003(15)
C15 0.030(2) 0.016(2) 0.0214(18) -0.0006(15) 0.0061(16) 0.0036(16)
C16 0.026(2) 0.020(2) 0.0208(18) -0.0017(16) 0.0060(16) 0.0004(16)
C17 0.0139(16) 0.0191(19) 0.0193(17) 0.0012(14) 0.0059(13) 0.0001(14)
C18 0.0234(18) 0.030(2) 0.0175(17) 0.0040(15) 0.0027(13) -0.0051(16)
C19 0.0206(18) 0.041(3) 0.0184(17) -0.0003(16) 0.0007(14) -0.0054(16)
C20 0.0158(16) 0.023(2) 0.0138(15) -0.0006(14) -0.0018(12) -0.0045(14)
C21 0.031(2) 0.022(2) 0.0170(18) 0.0033(15) -0.0020(15) -0.0085(16)
C22 0.0185(17) 0.0207(19) 0.0225(17) 0.0003(16) 0.0025(14) -0.0019(15)
C23 0.0194(17) 0.029(2) 0.0170(16) -0.0009(15) 0.0001(13) -0.0036(15)
C24 0.0196(18) 0.023(2) 0.0168(16) 0.0056(15) 0.0083(14) 0.0010(15)
C25 0.0199(17) 0.0208(19) 0.0204(16) 0.0010(16) 0.0012(13) -0.0008(16)
C26 0.0209(18) 0.021(2) 0.0197(17) -0.0013(15) 0.0015(14) -0.0030(15)
C27 0.033(2) 0.043(2) 0.0261(19) -0.005(2) 0.0138(16) -0.006(2)
C28 0.0187(16) 0.0237(19) 0.0227(17) 0.0021(16) 0.0021(13) -0.0002(16)
C29 0.0162(17) 0.026(2) 0.0236(17) -0.0014(17) 0.0030(13) -0.0029(16)
C30 0.0251(19) 0.036(2) 0.032(2) -0.0023(18) 0.0023(16) -0.0019(18)

_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 C29 1.806(3) . ?
S1 C30 1.807(4) . ?
O3 C3 1.438(4) . ?
O3 H3O 0.835(19) . ?
O24 C24 1.231(4) . ?
O26 C26 1.199(4) . ?
O27 C26 1.338(4) . ?
O27 C27 1.448(4) . ?
N24 C24 1.347(4) . ?
N24 C25 1.460(4) . ?
N24 H24 0.910(18) . ?
C1 C2 1.522(5) . ?
C1 C10 1.546(5) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C3 1.508(5) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.511(5) . ?
C3 H3 1.0000 . ?
C4 C5 1.538(4) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.523(5) . ?
C5 C10 1.551(5) . ?
C5 H5 1.0000 . ?
C6 C7 1.547(5) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.534(5) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C14 1.531(4) . ?
C8 C9 1.542(5) . ?
C8 H8 1.0000 . ?
C9 C11 1.531(5) . ?
C9 C10 1.564(4) . ?
C9 H9 1.0000 . ?
C10 C19 1.544(4) . ?
C11 C12 1.542(5) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.532(5) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C18 1.537(4) . ?
C13 C14 1.549(5) . ?
C13 C17 1.571(4) . ?
C14 C15 1.524(5) . ?
C14 H14 1.0000 . ?
C15 C16 1.541(5) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.556(4) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C20 1.545(4) . ?
C17 H17 1.0000 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.535(5) . ?
C20 C22 1.542(4) . ?
C20 H20 1.0000 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.537(4) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.518(5) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C25 C28 1.529(4) . ?
C25 C26 1.535(4) . ?
C25 H25 1.0000 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.532(4) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 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
C29 S1 C30 102.08(17) . . ?
C3 O3 H3O 113(3) . . ?
C26 O27 C27 114.8(3) . . ?
C24 N24 C25 122.2(3) . . ?
C24 N24 H24 120(2) . . ?
C25 N24 H24 118(2) . . ?
C2 C1 C10 114.3(3) . . ?
C2 C1 H1A 108.7 . . ?
C10 C1 H1A 108.7 . . ?
C2 C1 H1B 108.7 . . ?
C10 C1 H1B 108.7 . . ?
H1A C1 H1B 107.6 . . ?
C3 C2 C1 110.2(3) . . ?
C3 C2 H2A 109.6 . . ?
C1 C2 H2A 109.6 . . ?
C3 C2 H2B 109.6 . . ?
C1 C2 H2B 109.6 . . ?
H2A C2 H2B 108.1 . . ?
O3 C3 C2 113.5(3) . . ?
O3 C3 C4 107.9(3) . . ?
C2 C3 C4 109.2(3) . . ?
O3 C3 H3 108.7 . . ?
C2 C3 H3 108.7 . . ?
C4 C3 H3 108.7 . . ?
C3 C4 C5 112.3(3) . . ?
C3 C4 H4A 109.2 . . ?
C5 C4 H4A 109.2 . . ?
C3 C4 H4B 109.2 . . ?
C5 C4 H4B 109.2 . . ?
H4A C4 H4B 107.9 . . ?
C6 C5 C4 111.1(3) . . ?
C6 C5 C10 112.5(3) . . ?
C4 C5 C10 112.1(3) . . ?
C6 C5 H5 106.9 . . ?
C4 C5 H5 106.9 . . ?
C10 C5 H5 106.9 . . ?
C5 C6 C7 112.0(3) . . ?
C5 C6 H6A 109.2 . . ?
C7 C6 H6A 109.2 . . ?
C5 C6 H6B 109.2 . . ?
C7 C6 H6B 109.2 . . ?
H6A C6 H6B 107.9 . . ?
C8 C7 C6 111.1(3) . . ?
C8 C7 H7A 109.4 . . ?
C6 C7 H7A 109.4 . . ?
C8 C7 H7B 109.4 . . ?
C6 C7 H7B 109.4 . . ?
H7A C7 H7B 108.0 . . ?
C14 C8 C7 112.2(3) . . ?
C14 C8 C9 109.2(3) . . ?
C7 C8 C9 110.9(2) . . ?
C14 C8 H8 108.1 . . ?
C7 C8 H8 108.1 . . ?
C9 C8 H8 108.1 . . ?
C11 C9 C8 112.8(2) . . ?
C11 C9 C10 113.2(3) . . ?
C8 C9 C10 111.3(3) . . ?
C11 C9 H9 106.3 . . ?
C8 C9 H9 106.3 . . ?
C10 C9 H9 106.3 . . ?
C19 C10 C1 105.9(3) . . ?
C19 C10 C5 109.3(3) . . ?
C1 C10 C5 108.1(3) . . ?
C19 C10 C9 111.4(2) . . ?
C1 C10 C9 112.2(3) . . ?
C5 C10 C9 109.8(3) . . ?
C9 C11 C12 113.9(3) . . ?
C9 C11 H11A 108.8 . . ?
C12 C11 H11A 108.8 . . ?
C9 C11 H11B 108.8 . . ?
C12 C11 H11B 108.8 . . ?
H11A C11 H11B 107.7 . . ?
C13 C12 C11 111.6(3) . . ?
C13 C12 H12A 109.3 . . ?
C11 C12 H12A 109.3 . . ?
C13 C12 H12B 109.3 . . ?
C11 C12 H12B 109.3 . . ?
H12A C12 H12B 108.0 . . ?
C12 C13 C18 111.1(3) . . ?
C12 C13 C14 106.5(2) . . ?
C18 C13 C14 112.1(3) . . ?
C12 C13 C17 116.4(3) . . ?
C18 C13 C17 109.8(2) . . ?
C14 C13 C17 100.6(3) . . ?
C15 C14 C8 118.9(3) . . ?
C15 C14 C13 104.4(2) . . ?
C8 C14 C13 112.5(3) . . ?
C15 C14 H14 106.8 . . ?
C8 C14 H14 106.8 . . ?
C13 C14 H14 106.8 . . ?
C14 C15 C16 104.4(3) . . ?
C14 C15 H15A 110.9 . . ?
C16 C15 H15A 110.9 . . ?
C14 C15 H15B 110.9 . . ?
C16 C15 H15B 110.9 . . ?
H15A C15 H15B 108.9 . . ?
C15 C16 C17 107.3(3) . . ?
C15 C16 H16A 110.3 . . ?
C17 C16 H16A 110.3 . . ?
C15 C16 H16B 110.3 . . ?
C17 C16 H16B 110.3 . . ?
H16A C16 H16B 108.5 . . ?
C20 C17 C16 112.8(3) . . ?
C20 C17 C13 117.2(3) . . ?
C16 C17 C13 103.7(3) . . ?
C20 C17 H17 107.5 . . ?
C16 C17 H17 107.5 . . ?
C13 C17 H17 107.5 . . ?
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 . . ?
C10 C19 H19A 109.5 . . ?
C10 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C10 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 C22 110.9(3) . . ?
C21 C20 C17 112.6(3) . . ?
C22 C20 C17 110.2(3) . . ?
C21 C20 H20 107.7 . . ?
C22 C20 H20 107.7 . . ?
C17 C20 H20 107.7 . . ?
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 . . ?
C23 C22 C20 113.3(3) . . ?
C23 C22 H22A 108.9 . . ?
C20 C22 H22A 108.9 . . ?
C23 C22 H22B 108.9 . . ?
C20 C22 H22B 108.9 . . ?
H22A C22 H22B 107.7 . . ?
C24 C23 C22 110.9(3) . . ?
C24 C23 H23A 109.5 . . ?
C22 C23 H23A 109.5 . . ?
C24 C23 H23B 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 108.0 . . ?
O24 C24 N24 122.7(3) . . ?
O24 C24 C23 121.9(3) . . ?
N24 C24 C23 115.4(3) . . ?
N24 C25 C28 111.4(3) . . ?
N24 C25 C26 111.9(3) . . ?
C28 C25 C26 111.4(3) . . ?
N24 C25 H25 107.3 . . ?
C28 C25 H25 107.3 . . ?
C26 C25 H25 107.3 . . ?
O26 C26 O27 124.6(3) . . ?
O26 C26 C25 124.6(3) . . ?
O27 C26 C25 110.9(3) . . ?
O27 C27 H27A 109.5 . . ?
O27 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
O27 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 C29 111.6(3) . . ?
C25 C28 H28A 109.3 . . ?
C29 C28 H28A 109.3 . . ?
C25 C28 H28B 109.3 . . ?
C29 C28 H28B 109.3 . . ?
H28A C28 H28B 108.0 . . ?
C28 C29 S1 114.0(2) . . ?
C28 C29 H29A 108.8 . . ?
S1 C29 H29A 108.8 . . ?
C28 C29 H29B 108.8 . . ?
S1 C29 H29B 108.8 . . ?
H29A C29 H29B 107.7 . . ?
S1 C30 H30A 109.5 . . ?
S1 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
S1 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 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
C10 C1 C2 C3 58.1(4) . . . . ?
C1 C2 C3 O3 -179.0(3) . . . . ?
C1 C2 C3 C4 -58.5(4) . . . . ?
O3 C3 C4 C5 -177.3(3) . . . . ?
C2 C3 C4 C5 58.9(4) . . . . ?
C3 C4 C5 C6 176.8(3) . . . . ?
C3 C4 C5 C10 -56.4(4) . . . . ?
C4 C5 C6 C7 72.3(4) . . . . ?
C10 C5 C6 C7 -54.3(4) . . . . ?
C5 C6 C7 C8 54.7(4) . . . . ?
C6 C7 C8 C14 -178.4(3) . . . . ?
C6 C7 C8 C9 -56.0(3) . . . . ?
C14 C8 C9 C11 -50.2(4) . . . . ?
C7 C8 C9 C11 -174.3(3) . . . . ?
C14 C8 C9 C10 -178.7(3) . . . . ?
C7 C8 C9 C10 57.1(3) . . . . ?
C2 C1 C10 C19 -170.0(3) . . . . ?
C2 C1 C10 C5 -52.9(4) . . . . ?
C2 C1 C10 C9 68.3(4) . . . . ?
C6 C5 C10 C19 -68.3(3) . . . . ?
C4 C5 C10 C19 165.6(3) . . . . ?
C6 C5 C10 C1 176.9(3) . . . . ?
C4 C5 C10 C1 50.8(3) . . . . ?
C6 C5 C10 C9 54.2(3) . . . . ?
C4 C5 C10 C9 -71.9(3) . . . . ?
C11 C9 C10 C19 -62.5(4) . . . . ?
C8 C9 C10 C19 65.8(4) . . . . ?
C11 C9 C10 C1 56.0(4) . . . . ?
C8 C9 C10 C1 -175.6(3) . . . . ?
C11 C9 C10 C5 176.2(3) . . . . ?
C8 C9 C10 C5 -55.4(3) . . . . ?
C8 C9 C11 C12 48.0(4) . . . . ?
C10 C9 C11 C12 175.6(3) . . . . ?
C9 C11 C12 C13 -52.7(4) . . . . ?
C11 C12 C13 C18 -64.3(4) . . . . ?
C11 C12 C13 C14 57.9(3) . . . . ?
C11 C12 C13 C17 169.1(3) . . . . ?
C7 C8 C14 C15 -54.6(4) . . . . ?
C9 C8 C14 C15 -177.9(3) . . . . ?
C7 C8 C14 C13 -176.9(3) . . . . ?
C9 C8 C14 C13 59.7(3) . . . . ?
C12 C13 C14 C15 166.3(3) . . . . ?
C18 C13 C14 C15 -72.0(3) . . . . ?
C17 C13 C14 C15 44.5(3) . . . . ?
C12 C13 C14 C8 -63.5(3) . . . . ?
C18 C13 C14 C8 58.2(4) . . . . ?
C17 C13 C14 C8 174.7(3) . . . . ?
C8 C14 C15 C16 -161.0(3) . . . . ?
C13 C14 C15 C16 -34.6(3) . . . . ?
C14 C15 C16 C17 10.7(4) . . . . ?
C15 C16 C17 C20 144.5(3) . . . . ?
C15 C16 C17 C13 16.7(3) . . . . ?
C12 C13 C17 C20 83.6(3) . . . . ?
C18 C13 C17 C20 -43.6(4) . . . . ?
C14 C13 C17 C20 -161.9(3) . . . . ?
C12 C13 C17 C16 -151.3(3) . . . . ?
C18 C13 C17 C16 81.4(3) . . . . ?
C14 C13 C17 C16 -36.8(3) . . . . ?
C16 C17 C20 C21 -180.0(3) . . . . ?
C13 C17 C20 C21 -59.6(4) . . . . ?
C16 C17 C20 C22 55.7(4) . . . . ?
C13 C17 C20 C22 176.1(3) . . . . ?
C21 C20 C22 C23 65.4(4) . . . . ?
C17 C20 C22 C23 -169.2(3) . . . . ?
C20 C22 C23 C24 174.1(3) . . . . ?
C25 N24 C24 O24 1.1(5) . . . . ?
C25 N24 C24 C23 -177.5(3) . . . . ?
C22 C23 C24 O24 -62.5(4) . . . . ?
C22 C23 C24 N24 116.1(3) . . . . ?
C24 N24 C25 C28 135.0(3) . . . . ?
C24 N24 C25 C26 -99.5(4) . . . . ?
C27 O27 C26 O26 -4.1(5) . . . . ?
C27 O27 C26 C25 175.3(3) . . . . ?
N24 C25 C26 O26 -131.8(4) . . . . ?
C28 C25 C26 O26 -6.4(5) . . . . ?
N24 C25 C26 O27 48.8(4) . . . . ?
C28 C25 C26 O27 174.2(3) . . . . ?
N24 C25 C28 C29 -74.6(4) . . . . ?
C26 C25 C28 C29 159.7(3) . . . . ?
C25 C28 C29 S1 172.9(2) . . . . ?
C30 S1 C29 C28 74.6(3) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O3 H3O O24 0.835(19) 2.09(2) 2.902(4) 165(4) 2_757
N24 H24 O3 0.910(18) 2.29(2) 3.184(4) 166(3) 2_757

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.50
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.258
_refine_diff_density_min         -0.219
_refine_diff_density_rms         0.053

data_(2)
_database_code_depnum_ccdc_archive 'CCDC 757364'
#TrackingRef 'Compounds-1-3-Soft_Matter-2009-Noponen.cif'

_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H51 N O5 S'
_chemical_formula_sum            'C30 H51 N O5 S'
_chemical_formula_weight         537.78
_chemical_absolute_configuration syn

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 0.0000 '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 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21

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

_cell_length_a                   10.1765(4)
_cell_length_b                   7.5262(3)
_cell_length_c                   19.5268(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 102.747(2)
_cell_angle_gamma                90.00
_cell_volume                     1458.70(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    3725
_cell_measurement_theta_max      28.283
_cell_measurement_theta_min      0.407

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.224
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             588
_exptl_absorpt_coefficient_mu    0.150
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      123(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-Nonius Kappa CCD with APEXII detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_detector_area_resol_mean 9
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            6520
_diffrn_reflns_av_R_equivalents  0.0962
_diffrn_reflns_av_sigmaI/netI    0.1037
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.51
_diffrn_reflns_theta_max         27.50
_reflns_number_total             3614
_reflns_number_gt                2356
_reflns_threshold_expression     >2\s(I)

_computing_data_collection       'Collect (Bruker, 2008)'
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_reduction        DENZO-SMN
_computing_structure_solution    'SIR-2004 (Burla, et al., 2005)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    
'ORTEP-3 (Farrugia, 1997); MERCURY (Macrae, <i>et al.</i>, 2006)'
_computing_publication_material  SHELXL-97

_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^ > 2\s(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^)+(0.0048P)^2^+2.2447P] 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     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3614
_refine_ls_number_parameters     353
_refine_ls_number_restraints     52
_refine_ls_R_factor_all          0.1282
_refine_ls_R_factor_gt           0.0719
_refine_ls_wR_factor_ref         0.1297
_refine_ls_wR_factor_gt          0.1090
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_restrained_S_all      1.063
_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
S1 S 0.72573(14) 0.6141(3) 0.03574(8) 0.0392(4) Uani 1 1 d . A .
O3 O 0.6463(4) 0.6626(6) 0.8350(2) 0.0364(10) Uani 1 1 d D . .
H3O H 0.672(7) 0.559(4) 0.845(4) 0.055 Uiso 1 1 d D . .
O12 O 0.4039(4) 0.4406(5) 0.53062(18) 0.0278(9) Uani 1 1 d D . .
H12O H 0.423(5) 0.438(9) 0.4913(16) 0.042 Uiso 1 1 d D . .
O24 O 0.2423(4) 0.8151(6) 0.14207(19) 0.0288(9) Uani 1 1 d . . .
O26 O 0.2265(4) 0.6172(10) -0.08813(18) 0.0556(15) Uani 1 1 d . . .
O27 O 0.0909(3) 0.6164(9) -0.01420(17) 0.0444(11) Uani 1 1 d U . .
N24 N 0.2947(5) 0.5544(6) 0.0973(2) 0.0248(11) Uani 1 1 d D A .
H24 H 0.307(6) 0.437(3) 0.105(3) 0.037 Uiso 1 1 d D . .
C1 C 0.2967(6) 0.4983(7) 0.7490(3) 0.0227(13) Uani 1 1 d . . .
H1A H 0.2589 0.4999 0.7916 0.027 Uiso 1 1 calc R . .
H1B H 0.2640 0.3889 0.7225 0.027 Uiso 1 1 calc R . .
C2 C 0.4508(6) 0.4895(8) 0.7717(3) 0.0246(13) Uani 1 1 d . . .
H2A H 0.4780 0.3831 0.8012 0.030 Uiso 1 1 calc R . .
H2B H 0.4903 0.4806 0.7299 0.030 Uiso 1 1 calc R . .
C3 C 0.5017(5) 0.6540(9) 0.8125(2) 0.0275(13) Uani 1 1 d . . .
H3 H 0.4617 0.6598 0.8549 0.033 Uiso 1 1 calc R . .
C4 C 0.4586(5) 0.8184(8) 0.7680(3) 0.0228(13) Uani 1 1 d . . .
H4A H 0.5004 0.8159 0.7267 0.027 Uiso 1 1 calc R . .
H4B H 0.4915 0.9257 0.7958 0.027 Uiso 1 1 calc R . .
C5 C 0.3045(5) 0.8296(8) 0.7426(3) 0.0219(13) Uani 1 1 d . . .
H5 H 0.2666 0.8404 0.7855 0.026 Uiso 1 1 calc R . .
C6 C 0.2655(6) 0.9991(8) 0.6998(3) 0.0277(14) Uani 1 1 d . . .
H6A H 0.3133 1.1014 0.7259 0.033 Uiso 1 1 calc R . .
H6B H 0.1675 1.0197 0.6938 0.033 Uiso 1 1 calc R . .
C7 C 0.3001(5) 0.9886(8) 0.6271(3) 0.0240(12) Uani 1 1 d . . .
H7A H 0.2649 1.0954 0.5995 0.029 Uiso 1 1 calc R . .
H7B H 0.3992 0.9870 0.6328 0.029 Uiso 1 1 calc R . .
C8 C 0.2401(5) 0.8225(7) 0.5872(3) 0.0179(12) Uani 1 1 d . . .
H8 H 0.1397 0.8332 0.5767 0.021 Uiso 1 1 calc R . .
C9 C 0.2801(5) 0.6525(8) 0.6302(2) 0.0186(11) Uani 1 1 d . . .
H9 H 0.3805 0.6436 0.6392 0.022 Uiso 1 1 calc R . .
C10 C 0.2422(5) 0.6599(8) 0.7034(2) 0.0198(11) Uani 1 1 d . . .
C11 C 0.2235(6) 0.4888(7) 0.5875(3) 0.0217(13) Uani 1 1 d . . .
H11A H 0.1241 0.4903 0.5801 0.026 Uiso 1 1 calc R . .
H11B H 0.2566 0.3812 0.6151 0.026 Uiso 1 1 calc R . .
C12 C 0.2614(5) 0.4759(7) 0.5155(3) 0.0195(12) Uani 1 1 d . . .
H12 H 0.2125 0.3732 0.4889 0.023 Uiso 1 1 calc R . .
C13 C 0.2246(4) 0.6453(8) 0.4725(2) 0.0156(10) Uani 1 1 d U . .
C14 C 0.2847(5) 0.8066(7) 0.5176(3) 0.0168(11) Uani 1 1 d U . .
H14 H 0.3843 0.7872 0.5301 0.020 Uiso 1 1 calc R . .
C15 C 0.2609(5) 0.9621(7) 0.4661(3) 0.0206(11) Uani 1 1 d U . .
H15A H 0.3302 1.0551 0.4806 0.025 Uiso 1 1 calc R . .
H15B H 0.1708 1.0150 0.4634 0.025 Uiso 1 1 calc R . .
C16 C 0.2707(5) 0.8807(7) 0.3951(3) 0.0214(12) Uani 1 1 d U . .
H16A H 0.3496 0.9296 0.3795 0.026 Uiso 1 1 calc R . .
H16B H 0.1885 0.9081 0.3589 0.026 Uiso 1 1 calc R . .
C17 C 0.2860(5) 0.6759(7) 0.4062(2) 0.0170(11) Uani 1 1 d U . .
H17 H 0.3846 0.6498 0.4206 0.020 Uiso 1 1 calc R . .
C18 C 0.0690(4) 0.6549(8) 0.4492(2) 0.0220(11) Uani 1 1 d . . .
H18A H 0.0356 0.5506 0.4206 0.033 Uiso 1 1 calc R . .
H18B H 0.0431 0.7630 0.4216 0.033 Uiso 1 1 calc R . .
H18C H 0.0299 0.6570 0.4908 0.033 Uiso 1 1 calc R . .
C19 C 0.0886(5) 0.6633(9) 0.6964(3) 0.0298(13) Uani 1 1 d . . .
H19A H 0.0487 0.5565 0.6715 0.045 Uiso 1 1 calc R . .
H19B H 0.0508 0.7691 0.6700 0.045 Uiso 1 1 calc R . .
H19C H 0.0686 0.6662 0.7432 0.045 Uiso 1 1 calc R . .
C20 C 0.2302(5) 0.5676(7) 0.3399(3) 0.0213(12) Uani 1 1 d . . .
H20 H 0.1302 0.5838 0.3279 0.026 Uiso 1 1 calc R . .
C21 C 0.2585(6) 0.3683(7) 0.3506(3) 0.0266(13) Uani 1 1 d . . .
H21A H 0.2201 0.3046 0.3070 0.040 Uiso 1 1 calc R . .
H21B H 0.2176 0.3244 0.3883 0.040 Uiso 1 1 calc R . .
H21C H 0.3561 0.3484 0.3633 0.040 Uiso 1 1 calc R . .
C22 C 0.2855(4) 0.6388(9) 0.2775(2) 0.0223(11) Uani 1 1 d . . .
H22A H 0.2695 0.7685 0.2734 0.027 Uiso 1 1 calc R . .
H22B H 0.3840 0.6191 0.2874 0.027 Uiso 1 1 calc R . .
C23 C 0.2215(5) 0.5512(8) 0.2077(2) 0.0225(12) Uani 1 1 d . . .
H23A H 0.2547 0.4276 0.2075 0.027 Uiso 1 1 calc R . .
H23B H 0.1226 0.5469 0.2025 0.027 Uiso 1 1 calc R . .
C24 C 0.2543(5) 0.6515(8) 0.1463(2) 0.0226(12) Uani 1 1 d . . .
C25 C 0.3247(4) 0.6341(9) 0.0350(2) 0.0224(11) Uani 1 1 d . . .
H25 H 0.3360 0.7640 0.0452 0.027 Uiso 1 1 calc R A .
C26 C 0.2105(5) 0.6186(10) -0.0299(3) 0.0318(13) Uani 1 1 d U A .
C27 C -0.0224(15) 0.612(3) -0.0756(10) 0.048(3) Uani 0.81(7) 1 d PU A 1
H27A H -0.1074 0.6079 -0.0599 0.072 Uiso 0.81(7) 1 calc PR A 1
H27B H -0.0149 0.5068 -0.1039 0.072 Uiso 0.81(7) 1 calc PR A 1
H27C H -0.0205 0.7193 -0.1039 0.072 Uiso 0.81(7) 1 calc PR A 1
C27B C -0.033(6) 0.672(15) -0.062(3) 0.046(6) Uani 0.19(7) 1 d PU A 2
H27D H -0.1093 0.6505 -0.0399 0.069 Uiso 0.19(7) 1 calc PR A 2
H27E H -0.0454 0.6030 -0.1055 0.069 Uiso 0.19(7) 1 calc PR A 2
H27F H -0.0279 0.7983 -0.0724 0.069 Uiso 0.19(7) 1 calc PR A 2
C28 C 0.4579(5) 0.5717(9) 0.0194(3) 0.0297(14) Uani 1 1 d . A .
H28A H 0.4563 0.4405 0.0155 0.036 Uiso 1 1 calc R . .
H28B H 0.4661 0.6206 -0.0265 0.036 Uiso 1 1 calc R . .
C29 C 0.5814(5) 0.6267(10) 0.0749(3) 0.0308(13) Uani 1 1 d . . .
H29A H 0.5934 0.5462 0.1159 0.037 Uiso 1 1 calc R A .
H29B H 0.5703 0.7494 0.0910 0.037 Uiso 1 1 calc R . .
C30 C 0.8590(5) 0.6464(13) 0.1125(3) 0.0496(19) Uani 1 1 d . . .
H30A H 0.9462 0.6428 0.0991 0.074 Uiso 1 1 calc R A .
H30B H 0.8554 0.5519 0.1466 0.074 Uiso 1 1 calc R . .
H30C H 0.8478 0.7620 0.1336 0.074 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 0.0251(7) 0.0523(12) 0.0419(8) -0.0071(9) 0.0106(6) -0.0028(9)
O3 0.035(2) 0.024(2) 0.043(2) 0.005(2) -0.0070(18) -0.004(2)
O12 0.031(2) 0.031(2) 0.021(2) 0.0030(19) 0.0056(17) 0.012(2)
O24 0.039(2) 0.021(2) 0.026(2) 0.0016(19) 0.0079(17) 0.005(2)
O26 0.037(2) 0.114(5) 0.0177(19) -0.003(3) 0.0086(16) 0.003(3)
O27 0.0249(18) 0.086(3) 0.0214(17) -0.006(3) 0.0038(14) -0.007(3)
N24 0.030(2) 0.025(3) 0.020(2) 0.001(2) 0.0074(19) 0.000(2)
C1 0.033(3) 0.015(3) 0.021(3) -0.004(2) 0.009(2) -0.006(3)
C2 0.033(3) 0.021(3) 0.019(3) 0.008(3) 0.002(3) -0.001(3)
C3 0.027(3) 0.035(3) 0.019(2) 0.002(3) 0.003(2) -0.004(3)
C4 0.031(3) 0.017(3) 0.019(3) -0.001(2) 0.004(2) -0.002(3)
C5 0.029(3) 0.023(3) 0.017(3) -0.006(3) 0.012(2) -0.003(3)
C6 0.033(3) 0.020(3) 0.032(3) -0.005(3) 0.010(3) 0.006(3)
C7 0.030(3) 0.021(3) 0.019(3) -0.005(3) 0.000(2) -0.003(3)
C8 0.020(3) 0.013(3) 0.021(3) -0.003(2) 0.005(2) 0.000(2)
C9 0.016(2) 0.020(3) 0.019(2) -0.004(3) 0.0019(18) -0.003(3)
C10 0.022(3) 0.021(3) 0.018(2) -0.003(3) 0.007(2) -0.002(3)
C11 0.031(3) 0.017(3) 0.018(3) 0.001(2) 0.007(2) -0.001(3)
C12 0.023(3) 0.017(3) 0.017(3) 0.000(2) 0.002(2) 0.003(3)
C13 0.014(2) 0.015(2) 0.020(2) 0.002(2) 0.0064(17) 0.000(2)
C14 0.016(2) 0.010(2) 0.023(3) -0.002(2) 0.002(2) 0.001(2)
C15 0.027(3) 0.012(3) 0.021(3) 0.000(2) 0.002(2) -0.002(2)
C16 0.024(3) 0.019(3) 0.020(3) -0.005(2) 0.004(2) -0.002(2)
C17 0.011(2) 0.017(3) 0.022(2) -0.002(2) 0.0034(18) 0.001(2)
C18 0.018(2) 0.026(3) 0.021(2) -0.005(3) 0.0034(19) -0.001(3)
C19 0.030(3) 0.034(3) 0.030(3) -0.001(3) 0.017(2) -0.003(3)
C20 0.021(3) 0.024(3) 0.018(3) 0.001(2) 0.003(2) 0.000(2)
C21 0.037(3) 0.023(3) 0.020(3) 0.003(3) 0.008(2) 0.002(3)
C22 0.020(2) 0.027(3) 0.019(2) 0.000(3) 0.0040(19) -0.002(3)
C23 0.021(3) 0.028(3) 0.017(3) 0.002(2) 0.000(2) -0.001(2)
C24 0.018(2) 0.026(3) 0.022(3) -0.003(3) 0.000(2) 0.000(3)
C25 0.026(2) 0.025(3) 0.017(2) -0.003(3) 0.0071(19) -0.002(3)
C26 0.024(3) 0.048(4) 0.023(3) 0.000(3) 0.006(2) -0.002(3)
C27 0.023(4) 0.093(8) 0.025(5) -0.017(6) 0.001(3) -0.003(6)
C27B 0.027(9) 0.092(13) 0.020(11) -0.014(11) 0.008(9) -0.007(12)
C28 0.028(3) 0.036(4) 0.027(3) 0.001(3) 0.012(2) -0.001(3)
C29 0.024(3) 0.042(4) 0.028(3) 0.004(3) 0.008(2) -0.007(3)
C30 0.024(3) 0.078(5) 0.043(3) 0.013(5) 0.001(2) 0.000(4)

_geom_special_details            
;
All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell s.u.'s are taken
into account individually in the estimation of s.u.'s in distances, angles
and torsion angles; correlations between s.u.'s in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell s.u.'s is used for estimating s.u.'s 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 C29 1.802(5) . ?
S1 C30 1.802(5) . ?
O3 C3 1.442(6) . ?
O3 H3O 0.83(2) . ?
O12 C12 1.439(6) . ?
O12 H12O 0.83(2) . ?
O24 C24 1.238(7) . ?
O26 C26 1.185(6) . ?
O27 C26 1.318(6) . ?
O27 C27B 1.45(6) . ?
O27 C27 1.469(14) . ?
N24 C24 1.338(7) . ?
N24 C25 1.448(6) . ?
N24 H24 0.90(2) . ?
C1 C2 1.535(8) . ?
C1 C10 1.537(7) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C3 1.501(8) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.521(8) . ?
C3 H3 1.0000 . ?
C4 C5 1.539(7) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.528(8) . ?
C5 C10 1.550(7) . ?
C5 H5 1.0000 . ?
C6 C7 1.539(7) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.527(8) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C14 1.530(7) . ?
C8 C9 1.535(7) . ?
C8 H8 1.0000 . ?
C9 C11 1.527(7) . ?
C9 C10 1.563(6) . ?
C9 H9 1.0000 . ?
C10 C19 1.538(7) . ?
C11 C12 1.541(7) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.527(7) . ?
C12 H12 1.0000 . ?
C13 C14 1.544(7) . ?
C13 C18 1.549(6) . ?
C13 C17 1.574(6) . ?
C14 C15 1.526(7) . ?
C14 H14 1.0000 . ?
C15 C16 1.540(7) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.560(7) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C20 1.530(7) . ?
C17 H17 1.0000 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.534(8) . ?
C20 C22 1.545(6) . ?
C20 H20 1.0000 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.525(6) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.516(7) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C25 C26 1.523(7) . ?
C25 C28 1.527(6) . ?
C25 H25 1.0000 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C27B H27D 0.9800 . ?
C27B H27E 0.9800 . ?
C27B H27F 0.9800 . ?
C28 C29 1.525(7) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 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
C29 S1 C30 100.0(3) . . ?
C3 O3 H3O 106(5) . . ?
C12 O12 H12O 104(4) . . ?
C26 O27 C27B 124(2) . . ?
C26 O27 C27 114.2(9) . . ?
C24 N24 C25 122.0(5) . . ?
C24 N24 H24 118(4) . . ?
C25 N24 H24 120(4) . . ?
C2 C1 C10 114.6(5) . . ?
C2 C1 H1A 108.6 . . ?
C10 C1 H1A 108.6 . . ?
C2 C1 H1B 108.6 . . ?
C10 C1 H1B 108.6 . . ?
H1A C1 H1B 107.6 . . ?
C3 C2 C1 109.2(5) . . ?
C3 C2 H2A 109.8 . . ?
C1 C2 H2A 109.8 . . ?
C3 C2 H2B 109.8 . . ?
C1 C2 H2B 109.8 . . ?
H2A C2 H2B 108.3 . . ?
O3 C3 C2 114.1(5) . . ?
O3 C3 C4 106.5(5) . . ?
C2 C3 C4 110.2(4) . . ?
O3 C3 H3 108.7 . . ?
C2 C3 H3 108.7 . . ?
C4 C3 H3 108.7 . . ?
C3 C4 C5 111.9(5) . . ?
C3 C4 H4A 109.2 . . ?
C5 C4 H4A 109.2 . . ?
C3 C4 H4B 109.2 . . ?
C5 C4 H4B 109.2 . . ?
H4A C4 H4B 107.9 . . ?
C6 C5 C4 110.2(5) . . ?
C6 C5 C10 112.9(4) . . ?
C4 C5 C10 113.0(4) . . ?
C6 C5 H5 106.7 . . ?
C4 C5 H5 106.7 . . ?
C10 C5 H5 106.7 . . ?
C5 C6 C7 112.1(5) . . ?
C5 C6 H6A 109.2 . . ?
C7 C6 H6A 109.2 . . ?
C5 C6 H6B 109.2 . . ?
C7 C6 H6B 109.2 . . ?
H6A C6 H6B 107.9 . . ?
C8 C7 C6 111.5(5) . . ?
C8 C7 H7A 109.3 . . ?
C6 C7 H7A 109.3 . . ?
C8 C7 H7B 109.3 . . ?
C6 C7 H7B 109.3 . . ?
H7A C7 H7B 108.0 . . ?
C7 C8 C14 110.7(5) . . ?
C7 C8 C9 112.0(4) . . ?
C14 C8 C9 109.0(4) . . ?
C7 C8 H8 108.3 . . ?
C14 C8 H8 108.3 . . ?
C9 C8 H8 108.3 . . ?
C11 C9 C8 110.6(4) . . ?
C11 C9 C10 112.9(4) . . ?
C8 C9 C10 112.4(4) . . ?
C11 C9 H9 106.9 . . ?
C8 C9 H9 106.9 . . ?
C10 C9 H9 106.9 . . ?
C1 C10 C19 107.1(4) . . ?
C1 C10 C5 108.1(4) . . ?
C19 C10 C5 109.1(4) . . ?
C1 C10 C9 111.8(4) . . ?
C19 C10 C9 111.7(4) . . ?
C5 C10 C9 108.9(4) . . ?
C9 C11 C12 114.1(4) . . ?
C9 C11 H11A 108.7 . . ?
C12 C11 H11A 108.7 . . ?
C9 C11 H11B 108.7 . . ?
C12 C11 H11B 108.7 . . ?
H11A C11 H11B 107.6 . . ?
O12 C12 C13 112.4(4) . . ?
O12 C12 C11 105.6(4) . . ?
C13 C12 C11 111.6(4) . . ?
O12 C12 H12 109.1 . . ?
C13 C12 H12 109.1 . . ?
C11 C12 H12 109.1 . . ?
C12 C13 C14 109.0(4) . . ?
C12 C13 C18 108.1(4) . . ?
C14 C13 C18 112.4(4) . . ?
C12 C13 C17 118.7(4) . . ?
C14 C13 C17 100.0(4) . . ?
C18 C13 C17 108.5(4) . . ?
C15 C14 C8 119.3(4) . . ?
C15 C14 C13 104.0(4) . . ?
C8 C14 C13 114.2(4) . . ?
C15 C14 H14 106.1 . . ?
C8 C14 H14 106.1 . . ?
C13 C14 H14 106.1 . . ?
C14 C15 C16 104.8(4) . . ?
C14 C15 H15A 110.8 . . ?
C16 C15 H15A 110.8 . . ?
C14 C15 H15B 110.8 . . ?
C16 C15 H15B 110.8 . . ?
H15A C15 H15B 108.9 . . ?
C15 C16 C17 106.9(4) . . ?
C15 C16 H16A 110.3 . . ?
C17 C16 H16A 110.3 . . ?
C15 C16 H16B 110.3 . . ?
C17 C16 H16B 110.3 . . ?
H16A C16 H16B 108.6 . . ?
C20 C17 C16 113.7(4) . . ?
C20 C17 C13 118.6(4) . . ?
C16 C17 C13 102.3(4) . . ?
C20 C17 H17 107.2 . . ?
C16 C17 H17 107.2 . . ?
C13 C17 H17 107.2 . . ?
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 . . ?
C10 C19 H19A 109.5 . . ?
C10 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C10 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 C21 112.5(4) . . ?
C17 C20 C22 110.6(4) . . ?
C21 C20 C22 110.9(5) . . ?
C17 C20 H20 107.6 . . ?
C21 C20 H20 107.6 . . ?
C22 C20 H20 107.6 . . ?
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 . . ?
C23 C22 C20 113.4(4) . . ?
C23 C22 H22A 108.9 . . ?
C20 C22 H22A 108.9 . . ?
C23 C22 H22B 108.9 . . ?
C20 C22 H22B 108.9 . . ?
H22A C22 H22B 107.7 . . ?
C24 C23 C22 111.6(4) . . ?
C24 C23 H23A 109.3 . . ?
C22 C23 H23A 109.3 . . ?
C24 C23 H23B 109.3 . . ?
C22 C23 H23B 109.3 . . ?
H23A C23 H23B 108.0 . . ?
O24 C24 N24 122.5(5) . . ?
O24 C24 C23 120.8(5) . . ?
N24 C24 C23 116.7(5) . . ?
N24 C25 C26 113.8(4) . . ?
N24 C25 C28 113.7(5) . . ?
C26 C25 C28 111.1(4) . . ?
N24 C25 H25 105.8 . . ?
C26 C25 H25 105.8 . . ?
C28 C25 H25 105.8 . . ?
O26 C26 O27 123.5(5) . . ?
O26 C26 C25 123.9(4) . . ?
O27 C26 C25 112.5(4) . . ?
O27 C27 H27A 109.5 . . ?
O27 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
O27 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
O27 C27B H27D 109.5 . . ?
O27 C27B H27E 109.5 . . ?
H27D C27B H27E 109.5 . . ?
O27 C27B H27F 109.5 . . ?
H27D C27B H27F 109.5 . . ?
H27E C27B H27F 109.5 . . ?
C29 C28 C25 113.8(4) . . ?
C29 C28 H28A 108.8 . . ?
C25 C28 H28A 108.8 . . ?
C29 C28 H28B 108.8 . . ?
C25 C28 H28B 108.8 . . ?
H28A C28 H28B 107.7 . . ?
C28 C29 S1 107.8(3) . . ?
C28 C29 H29A 110.2 . . ?
S1 C29 H29A 110.2 . . ?
C28 C29 H29B 110.2 . . ?
S1 C29 H29B 110.2 . . ?
H29A C29 H29B 108.5 . . ?
S1 C30 H30A 109.5 . . ?
S1 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
S1 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 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
C10 C1 C2 C3 58.8(6) . . . . ?
C1 C2 C3 O3 -178.3(4) . . . . ?
C1 C2 C3 C4 -58.7(5) . . . . ?
O3 C3 C4 C5 -177.9(4) . . . . ?
C2 C3 C4 C5 58.0(6) . . . . ?
C3 C4 C5 C6 178.4(4) . . . . ?
C3 C4 C5 C10 -54.2(6) . . . . ?
C4 C5 C6 C7 72.6(6) . . . . ?
C10 C5 C6 C7 -54.8(6) . . . . ?
C5 C6 C7 C8 53.3(6) . . . . ?
C6 C7 C8 C14 -175.5(4) . . . . ?
C6 C7 C8 C9 -53.6(6) . . . . ?
C7 C8 C9 C11 -177.5(5) . . . . ?
C14 C8 C9 C11 -54.6(5) . . . . ?
C7 C8 C9 C10 55.3(5) . . . . ?
C14 C8 C9 C10 178.2(4) . . . . ?
C2 C1 C10 C19 -170.7(4) . . . . ?
C2 C1 C10 C5 -53.2(6) . . . . ?
C2 C1 C10 C9 66.7(6) . . . . ?
C6 C5 C10 C1 175.9(5) . . . . ?
C4 C5 C10 C1 49.9(5) . . . . ?
C6 C5 C10 C19 -67.9(5) . . . . ?
C4 C5 C10 C19 166.1(4) . . . . ?
C6 C5 C10 C9 54.2(5) . . . . ?
C4 C5 C10 C9 -71.7(5) . . . . ?
C11 C9 C10 C1 60.4(6) . . . . ?
C8 C9 C10 C1 -173.7(4) . . . . ?
C11 C9 C10 C19 -59.6(6) . . . . ?
C8 C9 C10 C19 66.3(6) . . . . ?
C11 C9 C10 C5 179.8(4) . . . . ?
C8 C9 C10 C5 -54.3(5) . . . . ?
C8 C9 C11 C12 54.2(6) . . . . ?
C10 C9 C11 C12 -178.9(4) . . . . ?
C9 C11 C12 O12 69.0(6) . . . . ?
C9 C11 C12 C13 -53.3(6) . . . . ?
O12 C12 C13 C14 -66.4(5) . . . . ?
C11 C12 C13 C14 52.0(5) . . . . ?
O12 C12 C13 C18 171.1(4) . . . . ?
C11 C12 C13 C18 -70.5(5) . . . . ?
O12 C12 C13 C17 47.1(6) . . . . ?
C11 C12 C13 C17 165.5(4) . . . . ?
C7 C8 C14 C15 -54.2(6) . . . . ?
C9 C8 C14 C15 -177.8(4) . . . . ?
C7 C8 C14 C13 -178.0(4) . . . . ?
C9 C8 C14 C13 58.3(5) . . . . ?
C12 C13 C14 C15 171.4(4) . . . . ?
C18 C13 C14 C15 -68.8(5) . . . . ?
C17 C13 C14 C15 46.2(5) . . . . ?
C12 C13 C14 C8 -56.9(5) . . . . ?
C18 C13 C14 C8 62.9(6) . . . . ?
C17 C13 C14 C8 177.9(4) . . . . ?
C8 C14 C15 C16 -161.1(4) . . . . ?
C13 C14 C15 C16 -32.5(5) . . . . ?
C14 C15 C16 C17 5.5(6) . . . . ?
C15 C16 C17 C20 151.8(4) . . . . ?
C15 C16 C17 C13 22.7(5) . . . . ?
C12 C13 C17 C20 74.3(6) . . . . ?
C14 C13 C17 C20 -167.5(4) . . . . ?
C18 C13 C17 C20 -49.6(6) . . . . ?
C12 C13 C17 C16 -159.8(4) . . . . ?
C14 C13 C17 C16 -41.5(4) . . . . ?
C18 C13 C17 C16 76.4(5) . . . . ?
C16 C17 C20 C21 174.5(5) . . . . ?
C13 C17 C20 C21 -65.2(6) . . . . ?
C16 C17 C20 C22 50.0(6) . . . . ?
C13 C17 C20 C22 170.3(4) . . . . ?
C17 C20 C22 C23 -173.3(4) . . . . ?
C21 C20 C22 C23 61.3(6) . . . . ?
C20 C22 C23 C24 167.2(4) . . . . ?
C25 N24 C24 O24 -1.3(8) . . . . ?
C25 N24 C24 C23 177.9(4) . . . . ?
C22 C23 C24 O24 -47.2(6) . . . . ?
C22 C23 C24 N24 133.5(5) . . . . ?
C24 N24 C25 C26 -99.1(7) . . . . ?
C24 N24 C25 C28 132.4(5) . . . . ?
C27B O27 C26 O26 -22(6) . . . . ?
C27 O27 C26 O26 -0.1(15) . . . . ?
C27B O27 C26 C25 155(5) . . . . ?
C27 O27 C26 C25 176.6(12) . . . . ?
N24 C25 C26 O26 -153.2(8) . . . . ?
C28 C25 C26 O26 -23.4(10) . . . . ?
N24 C25 C26 O27 30.2(8) . . . . ?
C28 C25 C26 O27 159.9(6) . . . . ?
N24 C25 C28 C29 -65.0(7) . . . . ?
C26 C25 C28 C29 165.1(6) . . . . ?
C25 C28 C29 S1 -160.2(4) . . . . ?
C30 S1 C29 C28 -170.8(5) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O3 H3O O24 0.83(2) 2.02(2) 2.846(6) 170(7) 2_646
N24 H24 O3 0.90(2) 2.37(3) 3.233(6) 161(5) 2_646

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.291
_refine_diff_density_min         -0.328
_refine_diff_density_rms         0.067

data_(3)
_database_code_depnum_ccdc_archive 'CCDC 757365'
#TrackingRef 'Compounds-1-3-Soft_Matter-2009-Noponen.cif'

_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H51 N O6 S'
_chemical_formula_sum            'C30 H51 N O6 S'
_chemical_formula_weight         553.78
_chemical_absolute_configuration syn

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 0.0000 '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 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21

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

_cell_length_a                   10.2484(3)
_cell_length_b                   7.5897(2)
_cell_length_c                   19.3681(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 105.323(2)
_cell_angle_gamma                90.00
_cell_volume                     1452.94(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    3742
_cell_measurement_theta_max      28.283
_cell_measurement_theta_min      0.407

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.266
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             604
_exptl_absorpt_coefficient_mu    0.155
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      123(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-Nonius Kappa CCD with APEXII detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_detector_area_resol_mean 9
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            6560
_diffrn_reflns_av_R_equivalents  0.0571
_diffrn_reflns_av_sigmaI/netI    0.0612
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.57
_diffrn_reflns_theta_max         27.50
_reflns_number_total             3580
_reflns_number_gt                2891
_reflns_threshold_expression     >2\s(I)

_computing_data_collection       'Collect (Bruker, 2008)'
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_reduction        DENZO-SMN
_computing_structure_solution    'SIR-2004 (Burla, et al., 2005)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    
'ORTEP-3 (Farrugia, 1997); MERCURY (Macrae, <i>et al.</i>, 2006)'
_computing_publication_material  SHELXL-97

_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^ > 2\s(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^)+(0.0281P)^2^+1.3445P] 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     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3580
_refine_ls_number_parameters     355
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.0763
_refine_ls_R_factor_gt           0.0553
_refine_ls_wR_factor_ref         0.1117
_refine_ls_wR_factor_gt          0.1025
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_restrained_S_all      1.065
_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
S1 S 0.76665(10) 0.28117(18) 0.10851(6) 0.0322(3) Uani 1 1 d . . .
O3 O 0.6760(3) 0.4255(4) 0.83940(15) 0.0269(7) Uani 1 1 d D . .
H3O H 0.714(4) 0.333(4) 0.857(2) 0.040 Uiso 1 1 d D . .
O7 O 0.4307(2) 0.7728(4) 0.62393(12) 0.0197(6) Uani 1 1 d D . .
H7O H 0.448(4) 0.747(7) 0.5860(15) 0.030 Uiso 1 1 d D . .
O12 O 0.4300(3) 0.2417(4) 0.50087(14) 0.0292(7) Uani 1 1 d D . .
H12O H 0.469(5) 0.186(6) 0.5368(18) 0.044 Uiso 1 1 d D . .
O24 O 0.2224(3) 0.5817(4) 0.11319(13) 0.0232(6) Uani 1 1 d . . .
O26 O 0.2882(3) 0.2977(5) -0.09360(14) 0.0328(7) Uani 1 1 d . . .
O27 O 0.1265(3) 0.3792(5) -0.04165(14) 0.0330(8) Uani 1 1 d . . .
N24 N 0.2943(3) 0.3133(5) 0.08956(16) 0.0188(7) Uani 1 1 d D . .
H24 H 0.301(4) 0.196(3) 0.097(2) 0.028 Uiso 1 1 d D . .
C1 C 0.3412(4) 0.2273(5) 0.7370(2) 0.0191(8) Uani 1 1 d . . .
H1A H 0.3013 0.2129 0.7780 0.023 Uiso 1 1 calc R . .
H1B H 0.3189 0.1203 0.7070 0.023 Uiso 1 1 calc R . .
C2 C 0.4954(4) 0.2389(5) 0.76598(19) 0.0202(8) Uani 1 1 d . . .
H2A H 0.5296 0.1346 0.7960 0.024 Uiso 1 1 calc R . .
H2B H 0.5380 0.2407 0.7257 0.024 Uiso 1 1 calc R . .
C3 C 0.5316(3) 0.4046(6) 0.80990(18) 0.0192(8) Uani 1 1 d . . .
H3 H 0.4873 0.4012 0.8501 0.023 Uiso 1 1 calc R . .
C4 C 0.4799(3) 0.5639(5) 0.76347(19) 0.0173(8) Uani 1 1 d . . .
H4A H 0.5215 0.5668 0.7228 0.021 Uiso 1 1 calc R . .
H4B H 0.5067 0.6727 0.7919 0.021 Uiso 1 1 calc R . .
C5 C 0.3250(4) 0.5579(6) 0.73481(19) 0.0179(8) Uani 1 1 d . . .
H5 H 0.2877 0.5570 0.7776 0.022 Uiso 1 1 calc R . .
C6 C 0.2705(4) 0.7243(5) 0.69239(19) 0.0187(8) Uani 1 1 d . . .
H6A H 0.1725 0.7335 0.6886 0.022 Uiso 1 1 calc R . .
H6B H 0.3152 0.8280 0.7197 0.022 Uiso 1 1 calc R . .
C7 C 0.2909(4) 0.7327(5) 0.6170(2) 0.0193(8) Uani 1 1 d . . .
H7 H 0.2349 0.8317 0.5907 0.023 Uiso 1 1 calc R . .
C8 C 0.2442(4) 0.5619(5) 0.57577(18) 0.0135(7) Uani 1 1 d . . .
H8 H 0.1439 0.5538 0.5677 0.016 Uiso 1 1 calc R . .
C9 C 0.3067(3) 0.3976(5) 0.61806(18) 0.0151(7) Uani 1 1 d . . .
H9 H 0.4071 0.4098 0.6279 0.018 Uiso 1 1 calc R . .
C10 C 0.2741(3) 0.3878(5) 0.69239(17) 0.0150(7) Uani 1 1 d . . .
C11 C 0.2671(4) 0.2282(5) 0.57335(19) 0.0190(8) Uani 1 1 d . . .
H11A H 0.3212 0.1292 0.5994 0.023 Uiso 1 1 calc R . .
H11B H 0.1707 0.2023 0.5694 0.023 Uiso 1 1 calc R . .
C12 C 0.2872(4) 0.2359(5) 0.49767(19) 0.0185(8) Uani 1 1 d . . .
H12 H 0.2470 0.1276 0.4710 0.022 Uiso 1 1 calc R . .
C13 C 0.2196(3) 0.3975(5) 0.45624(19) 0.0146(7) Uani 1 1 d . . .
C14 C 0.2734(4) 0.5614(5) 0.50220(18) 0.0144(7) Uani 1 1 d . . .
H14 H 0.3741 0.5589 0.5113 0.017 Uiso 1 1 calc R . .
C15 C 0.2238(4) 0.7170(5) 0.45212(19) 0.0195(8) Uani 1 1 d . . .
H15A H 0.2836 0.8206 0.4664 0.023 Uiso 1 1 calc R . .
H15B H 0.1303 0.7503 0.4519 0.023 Uiso 1 1 calc R . .
C16 C 0.2297(4) 0.6469(5) 0.3779(2) 0.0184(8) Uani 1 1 d . . .
H16A H 0.3028 0.7067 0.3621 0.022 Uiso 1 1 calc R . .
H16B H 0.1428 0.6692 0.3419 0.022 Uiso 1 1 calc R . .
C17 C 0.2578(3) 0.4454(5) 0.38585(18) 0.0141(8) Uani 1 1 d . . .
H17 H 0.3578 0.4290 0.3952 0.017 Uiso 1 1 calc R . .
C18 C 0.0650(3) 0.3793(6) 0.44128(18) 0.0187(8) Uani 1 1 d . . .
H18A H 0.0212 0.4832 0.4150 0.028 Uiso 1 1 calc R . .
H18B H 0.0405 0.3699 0.4867 0.028 Uiso 1 1 calc R . .
H18C H 0.0350 0.2734 0.4125 0.028 Uiso 1 1 calc R . .
C19 C 0.1209(3) 0.3675(6) 0.68331(19) 0.0218(9) Uani 1 1 d . . .
H19A H 0.0888 0.2595 0.6564 0.033 Uiso 1 1 calc R . .
H19B H 0.0733 0.4692 0.6572 0.033 Uiso 1 1 calc R . .
H19C H 0.1032 0.3608 0.7305 0.033 Uiso 1 1 calc R . .
C20 C 0.1908(4) 0.3414(5) 0.31710(19) 0.0174(9) Uani 1 1 d . . .
H20 H 0.0912 0.3647 0.3044 0.021 Uiso 1 1 calc R . .
C21 C 0.2131(4) 0.1427(6) 0.3259(2) 0.0240(9) Uani 1 1 d . . .
H21A H 0.1770 0.1004 0.3649 0.036 Uiso 1 1 calc R . .
H21B H 0.3102 0.1171 0.3371 0.036 Uiso 1 1 calc R . .
H21C H 0.1665 0.0831 0.2813 0.036 Uiso 1 1 calc R . .
C22 C 0.2473(3) 0.4114(6) 0.25597(17) 0.0178(8) Uani 1 1 d . . .
H22A H 0.2389 0.5414 0.2543 0.021 Uiso 1 1 calc R . .
H22B H 0.3448 0.3824 0.2669 0.021 Uiso 1 1 calc R . .
C23 C 0.1763(4) 0.3371(6) 0.18216(18) 0.0209(9) Uani 1 1 d . . .
H23A H 0.1905 0.2081 0.1819 0.025 Uiso 1 1 calc R . .
H23B H 0.0778 0.3595 0.1717 0.025 Uiso 1 1 calc R . .
C24 C 0.2320(4) 0.4229(5) 0.12487(19) 0.0179(8) Uani 1 1 d . . .
C25 C 0.3512(4) 0.3738(6) 0.03214(19) 0.0210(8) Uani 1 1 d . . .
H25 H 0.3640 0.5040 0.0382 0.025 Uiso 1 1 calc R . .
C26 C 0.2538(4) 0.3440(5) -0.04168(19) 0.0208(9) Uani 1 1 d . . .
C27 C 0.0284(4) 0.3685(8) -0.1106(2) 0.0439(14) Uani 1 1 d . . .
H27A H -0.0617 0.3972 -0.1052 0.066 Uiso 1 1 calc R . .
H27B H 0.0277 0.2488 -0.1297 0.066 Uiso 1 1 calc R . .
H27C H 0.0525 0.4524 -0.1437 0.066 Uiso 1 1 calc R . .
C28 C 0.4909(3) 0.2949(6) 0.03741(19) 0.0226(8) Uani 1 1 d . . .
H28A H 0.4879 0.1665 0.0457 0.027 Uiso 1 1 calc R . .
H28B H 0.5139 0.3129 -0.0086 0.027 Uiso 1 1 calc R . .
C29 C 0.6009(3) 0.3775(6) 0.09767(19) 0.0230(8) Uani 1 1 d . . .
H29A H 0.5750 0.3648 0.1432 0.028 Uiso 1 1 calc R . .
H29B H 0.6060 0.5051 0.0880 0.028 Uiso 1 1 calc R . .
C30 C 0.8149(4) 0.3672(6) 0.0321(2) 0.0305(10) Uani 1 1 d . . .
H30A H 0.9048 0.3228 0.0324 0.046 Uiso 1 1 calc R . .
H30B H 0.8169 0.4962 0.0343 0.046 Uiso 1 1 calc R . .
H30C H 0.7491 0.3292 -0.0119 0.046 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 0.0239(5) 0.0427(7) 0.0310(5) 0.0117(6) 0.0091(4) 0.0046(5)
O3 0.0188(14) 0.0237(18) 0.0318(15) 0.0060(14) -0.0044(11) -0.0022(13)
O7 0.0194(12) 0.0193(15) 0.0192(12) -0.0044(13) 0.0030(10) -0.0068(12)
O12 0.0304(15) 0.038(2) 0.0201(13) 0.0051(14) 0.0074(11) 0.0182(15)
O24 0.0298(15) 0.0198(17) 0.0203(13) -0.0005(12) 0.0071(12) 0.0011(13)
O26 0.0426(16) 0.0378(19) 0.0192(13) -0.0011(14) 0.0102(12) 0.0062(17)
O27 0.0204(13) 0.057(2) 0.0206(13) -0.0011(16) 0.0038(11) -0.0084(15)
N24 0.0241(15) 0.0189(18) 0.0151(14) -0.0002(13) 0.0084(12) 0.0002(14)
C1 0.0235(19) 0.017(2) 0.0170(18) 0.0038(16) 0.0049(15) -0.0022(17)
C2 0.0235(19) 0.018(2) 0.0186(18) 0.0040(16) 0.0045(15) 0.0015(17)
C3 0.0192(17) 0.021(2) 0.0165(16) 0.0032(17) 0.0030(14) -0.0033(17)
C4 0.0166(18) 0.015(2) 0.0186(17) -0.0042(16) 0.0012(14) -0.0039(16)
C5 0.0171(18) 0.020(2) 0.0156(17) -0.0010(17) 0.0025(15) 0.0035(17)
C6 0.0214(18) 0.016(2) 0.0185(18) -0.0023(16) 0.0042(15) 0.0061(16)
C7 0.0191(18) 0.016(2) 0.0202(18) 0.0021(16) 0.0010(15) 0.0008(16)
C8 0.0131(16) 0.0134(18) 0.0143(16) -0.0025(15) 0.0042(13) -0.0012(15)
C9 0.0151(16) 0.0155(19) 0.0148(16) -0.0010(16) 0.0046(13) -0.0011(16)
C10 0.0146(16) 0.017(2) 0.0127(16) -0.0020(17) 0.0022(14) -0.0023(17)
C11 0.028(2) 0.012(2) 0.0163(18) 0.0018(15) 0.0045(15) -0.0012(17)
C12 0.0243(19) 0.015(2) 0.0169(18) -0.0017(16) 0.0067(15) 0.0012(17)
C13 0.0151(16) 0.0112(18) 0.0179(17) 0.0003(16) 0.0051(14) -0.0028(16)
C14 0.0169(17) 0.0102(18) 0.0180(18) -0.0003(16) 0.0078(14) -0.0004(16)
C15 0.0238(19) 0.017(2) 0.0164(18) 0.0005(16) 0.0030(15) -0.0013(17)
C16 0.0238(19) 0.016(2) 0.0158(18) 0.0010(16) 0.0059(16) 0.0017(17)
C17 0.0134(16) 0.014(2) 0.0138(16) 0.0007(15) 0.0023(13) 0.0005(15)
C18 0.0159(16) 0.024(2) 0.0156(16) -0.0071(17) 0.0028(14) -0.0056(17)
C19 0.0185(17) 0.030(2) 0.0174(17) -0.0033(18) 0.0055(14) -0.0050(17)
C20 0.0159(17) 0.025(2) 0.0123(16) -0.0010(15) 0.0057(14) -0.0031(15)
C21 0.033(2) 0.020(2) 0.021(2) -0.0026(17) 0.0089(18) -0.0059(19)
C22 0.0190(17) 0.019(2) 0.0161(16) 0.0018(16) 0.0060(14) 0.0006(17)
C23 0.0218(18) 0.023(2) 0.0185(17) -0.0010(16) 0.0066(15) -0.0039(16)
C24 0.0166(17) 0.019(2) 0.0150(17) -0.0028(16) -0.0010(14) -0.0037(16)
C25 0.0226(18) 0.022(2) 0.0212(17) 0.0021(17) 0.0106(15) -0.0019(18)
C26 0.027(2) 0.018(2) 0.0191(18) 0.0050(16) 0.0088(16) -0.0024(16)
C27 0.026(2) 0.071(4) 0.029(2) 0.004(3) -0.0017(18) -0.012(3)
C28 0.0233(18) 0.024(2) 0.0229(18) -0.0050(18) 0.0112(15) -0.0014(19)
C29 0.0211(18) 0.026(2) 0.0246(18) 0.0027(19) 0.0100(15) 0.0023(18)
C30 0.034(2) 0.030(3) 0.032(2) -0.004(2) 0.0167(19) -0.003(2)

_geom_special_details            
;
All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell s.u.'s are taken
into account individually in the estimation of s.u.'s in distances, angles
and torsion angles; correlations between s.u.'s in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell s.u.'s is used for estimating s.u.'s 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 C30 1.802(4) . ?
S1 C29 1.810(4) . ?
O3 C3 1.448(4) . ?
O3 H3O 0.83(2) . ?
O7 C7 1.436(4) . ?
O7 H7O 0.82(2) . ?
O12 C12 1.449(4) . ?
O12 H12O 0.82(2) . ?
O24 C24 1.226(5) . ?
O26 C26 1.202(4) . ?
O27 C26 1.332(4) . ?
O27 C27 1.446(4) . ?
N24 C24 1.341(5) . ?
N24 C25 1.460(5) . ?
N24 H24 0.90(2) . ?
C1 C2 1.533(5) . ?
C1 C10 1.546(5) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C3 1.509(5) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.516(5) . ?
C3 H3 1.0000 . ?
C4 C5 1.537(5) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.530(6) . ?
C5 C10 1.545(5) . ?
C5 H5 1.0000 . ?
C6 C7 1.530(5) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.531(5) . ?
C7 H7 1.0000 . ?
C8 C14 1.531(5) . ?
C8 C9 1.535(5) . ?
C8 H8 1.0000 . ?
C9 C11 1.543(5) . ?
C9 C10 1.563(5) . ?
C9 H9 1.0000 . ?
C10 C19 1.541(5) . ?
C11 C12 1.535(5) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.528(5) . ?
C12 H12 1.0000 . ?
C13 C18 1.539(5) . ?
C13 C14 1.544(5) . ?
C13 C17 1.558(5) . ?
C14 C15 1.528(5) . ?
C14 H14 1.0000 . ?
C15 C16 1.550(5) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.556(5) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C20 1.544(5) . ?
C17 H17 1.0000 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.528(6) . ?
C20 C22 1.543(5) . ?
C20 H20 1.0000 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.530(5) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.521(5) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C25 C26 1.529(5) . ?
C25 C28 1.529(5) . ?
C25 H25 1.0000 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.527(5) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 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
C30 S1 C29 102.18(19) . . ?
C3 O3 H3O 113(4) . . ?
C7 O7 H7O 108(3) . . ?
C12 O12 H12O 106(4) . . ?
C26 O27 C27 115.5(3) . . ?
C24 N24 C25 122.3(4) . . ?
C24 N24 H24 123(3) . . ?
C25 N24 H24 114(3) . . ?
C2 C1 C10 115.0(3) . . ?
C2 C1 H1A 108.5 . . ?
C10 C1 H1A 108.5 . . ?
C2 C1 H1B 108.5 . . ?
C10 C1 H1B 108.5 . . ?
H1A C1 H1B 107.5 . . ?
C3 C2 C1 109.3(3) . . ?
C3 C2 H2A 109.8 . . ?
C1 C2 H2A 109.8 . . ?
C3 C2 H2B 109.8 . . ?
C1 C2 H2B 109.8 . . ?
H2A C2 H2B 108.3 . . ?
O3 C3 C2 112.8(3) . . ?
O3 C3 C4 107.9(3) . . ?
C2 C3 C4 109.6(3) . . ?
O3 C3 H3 108.8 . . ?
C2 C3 H3 108.8 . . ?
C4 C3 H3 108.8 . . ?
C3 C4 C5 110.8(3) . . ?
C3 C4 H4A 109.5 . . ?
C5 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C5 C4 H4B 109.5 . . ?
H4A C4 H4B 108.1 . . ?
C6 C5 C4 111.4(3) . . ?
C6 C5 C10 112.3(3) . . ?
C4 C5 C10 112.9(3) . . ?
C6 C5 H5 106.6 . . ?
C4 C5 H5 106.6 . . ?
C10 C5 H5 106.6 . . ?
C7 C6 C5 115.1(3) . . ?
C7 C6 H6A 108.5 . . ?
C5 C6 H6A 108.5 . . ?
C7 C6 H6B 108.5 . . ?
C5 C6 H6B 108.5 . . ?
H6A C6 H6B 107.5 . . ?
O7 C7 C6 107.7(3) . . ?
O7 C7 C8 113.3(3) . . ?
C6 C7 C8 111.1(3) . . ?
O7 C7 H7 108.2 . . ?
C6 C7 H7 108.2 . . ?
C8 C7 H7 108.2 . . ?
C14 C8 C7 112.1(3) . . ?
C14 C8 C9 109.8(3) . . ?
C7 C8 C9 112.4(3) . . ?
C14 C8 H8 107.5 . . ?
C7 C8 H8 107.5 . . ?
C9 C8 H8 107.5 . . ?
C8 C9 C11 111.5(3) . . ?
C8 C9 C10 111.7(3) . . ?
C11 C9 C10 112.9(3) . . ?
C8 C9 H9 106.8 . . ?
C11 C9 H9 106.8 . . ?
C10 C9 H9 106.8 . . ?
C19 C10 C5 109.6(3) . . ?
C19 C10 C1 105.9(3) . . ?
C5 C10 C1 108.8(3) . . ?
C19 C10 C9 111.0(3) . . ?
C5 C10 C9 109.0(3) . . ?
C1 C10 C9 112.4(3) . . ?
C12 C11 C9 115.0(3) . . ?
C12 C11 H11A 108.5 . . ?
C9 C11 H11A 108.5 . . ?
C12 C11 H11B 108.5 . . ?
C9 C11 H11B 108.5 . . ?
H11A C11 H11B 107.5 . . ?
O12 C12 C13 108.1(3) . . ?
O12 C12 C11 110.5(3) . . ?
C13 C12 C11 112.0(3) . . ?
O12 C12 H12 108.7 . . ?
C13 C12 H12 108.7 . . ?
C11 C12 H12 108.7 . . ?
C12 C13 C18 109.2(3) . . ?
C12 C13 C14 107.5(3) . . ?
C18 C13 C14 111.9(3) . . ?
C12 C13 C17 117.6(3) . . ?
C18 C13 C17 109.9(3) . . ?
C14 C13 C17 100.5(3) . . ?
C15 C14 C8 118.4(3) . . ?
C15 C14 C13 104.4(3) . . ?
C8 C14 C13 114.2(3) . . ?
C15 C14 H14 106.3 . . ?
C8 C14 H14 106.3 . . ?
C13 C14 H14 106.3 . . ?
C14 C15 C16 103.6(3) . . ?
C14 C15 H15A 111.0 . . ?
C16 C15 H15A 111.0 . . ?
C14 C15 H15B 111.0 . . ?
C16 C15 H15B 111.0 . . ?
H15A C15 H15B 109.0 . . ?
C15 C16 C17 107.3(3) . . ?
C15 C16 H16A 110.3 . . ?
C17 C16 H16A 110.3 . . ?
C15 C16 H16B 110.3 . . ?
C17 C16 H16B 110.3 . . ?
H16A C16 H16B 108.5 . . ?
C20 C17 C16 112.8(3) . . ?
C20 C17 C13 118.5(3) . . ?
C16 C17 C13 103.5(3) . . ?
C20 C17 H17 107.1 . . ?
C16 C17 H17 107.1 . . ?
C13 C17 H17 107.1 . . ?
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 . . ?
C10 C19 H19A 109.5 . . ?
C10 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C10 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 C22 110.5(3) . . ?
C21 C20 C17 112.9(3) . . ?
C22 C20 C17 108.3(3) . . ?
C21 C20 H20 108.4 . . ?
C22 C20 H20 108.4 . . ?
C17 C20 H20 108.4 . . ?
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 . . ?
C23 C22 C20 114.1(3) . . ?
C23 C22 H22A 108.7 . . ?
C20 C22 H22A 108.7 . . ?
C23 C22 H22B 108.7 . . ?
C20 C22 H22B 108.7 . . ?
H22A C22 H22B 107.6 . . ?
C24 C23 C22 110.3(3) . . ?
C24 C23 H23A 109.6 . . ?
C22 C23 H23A 109.6 . . ?
C24 C23 H23B 109.6 . . ?
C22 C23 H23B 109.6 . . ?
H23A C23 H23B 108.1 . . ?
O24 C24 N24 122.8(4) . . ?
O24 C24 C23 121.9(4) . . ?
N24 C24 C23 115.3(4) . . ?
N24 C25 C26 111.9(3) . . ?
N24 C25 C28 112.4(3) . . ?
C26 C25 C28 111.9(3) . . ?
N24 C25 H25 106.7 . . ?
C26 C25 H25 106.7 . . ?
C28 C25 H25 106.7 . . ?
O26 C26 O27 124.2(4) . . ?
O26 C26 C25 124.2(3) . . ?
O27 C26 C25 111.6(3) . . ?
O27 C27 H27A 109.5 . . ?
O27 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
O27 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 C28 C25 112.3(3) . . ?
C29 C28 H28A 109.1 . . ?
C25 C28 H28A 109.1 . . ?
C29 C28 H28B 109.1 . . ?
C25 C28 H28B 109.1 . . ?
H28A C28 H28B 107.9 . . ?
C28 C29 S1 113.8(3) . . ?
C28 C29 H29A 108.8 . . ?
S1 C29 H29A 108.8 . . ?
C28 C29 H29B 108.8 . . ?
S1 C29 H29B 108.8 . . ?
H29A C29 H29B 107.7 . . ?
S1 C30 H30A 109.5 . . ?
S1 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
S1 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 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
C10 C1 C2 C3 56.3(4) . . . . ?
C1 C2 C3 O3 179.9(3) . . . . ?
C1 C2 C3 C4 -59.9(4) . . . . ?
O3 C3 C4 C5 -175.7(3) . . . . ?
C2 C3 C4 C5 61.2(4) . . . . ?
C3 C4 C5 C6 175.8(3) . . . . ?
C3 C4 C5 C10 -56.7(4) . . . . ?
C4 C5 C6 C7 76.3(4) . . . . ?
C10 C5 C6 C7 -51.4(4) . . . . ?
C5 C6 C7 O7 -75.4(4) . . . . ?
C5 C6 C7 C8 49.2(4) . . . . ?
O7 C7 C8 C14 -54.3(4) . . . . ?
C6 C7 C8 C14 -175.7(3) . . . . ?
O7 C7 C8 C9 69.8(4) . . . . ?
C6 C7 C8 C9 -51.5(4) . . . . ?
C14 C8 C9 C11 -50.2(4) . . . . ?
C7 C8 C9 C11 -175.6(3) . . . . ?
C14 C8 C9 C10 -177.5(3) . . . . ?
C7 C8 C9 C10 57.1(4) . . . . ?
C6 C5 C10 C19 -68.3(4) . . . . ?
C4 C5 C10 C19 164.8(3) . . . . ?
C6 C5 C10 C1 176.3(3) . . . . ?
C4 C5 C10 C1 49.3(4) . . . . ?
C6 C5 C10 C9 53.4(4) . . . . ?
C4 C5 C10 C9 -73.5(4) . . . . ?
C2 C1 C10 C19 -167.9(3) . . . . ?
C2 C1 C10 C5 -50.1(4) . . . . ?
C2 C1 C10 C9 70.7(4) . . . . ?
C8 C9 C10 C19 64.0(4) . . . . ?
C11 C9 C10 C19 -62.6(4) . . . . ?
C8 C9 C10 C5 -56.9(4) . . . . ?
C11 C9 C10 C5 176.6(3) . . . . ?
C8 C9 C10 C1 -177.6(3) . . . . ?
C11 C9 C10 C1 55.8(4) . . . . ?
C8 C9 C11 C12 49.0(4) . . . . ?
C10 C9 C11 C12 175.7(3) . . . . ?
C9 C11 C12 O12 68.6(4) . . . . ?
C9 C11 C12 C13 -52.0(4) . . . . ?
O12 C12 C13 C18 170.8(3) . . . . ?
C11 C12 C13 C18 -67.3(4) . . . . ?
O12 C12 C13 C14 -67.6(3) . . . . ?
C11 C12 C13 C14 54.4(4) . . . . ?
O12 C12 C13 C17 44.7(4) . . . . ?
C11 C12 C13 C17 166.7(3) . . . . ?
C7 C8 C14 C15 -52.5(4) . . . . ?
C9 C8 C14 C15 -178.1(3) . . . . ?
C7 C8 C14 C13 -176.0(3) . . . . ?
C9 C8 C14 C13 58.3(4) . . . . ?
C12 C13 C14 C15 169.4(3) . . . . ?
C18 C13 C14 C15 -70.8(3) . . . . ?
C17 C13 C14 C15 45.9(3) . . . . ?
C12 C13 C14 C8 -59.8(4) . . . . ?
C18 C13 C14 C8 60.1(4) . . . . ?
C17 C13 C14 C8 176.7(3) . . . . ?
C8 C14 C15 C16 -162.9(3) . . . . ?
C13 C14 C15 C16 -34.6(3) . . . . ?
C14 C15 C16 C17 9.8(4) . . . . ?
C15 C16 C17 C20 147.6(3) . . . . ?
C15 C16 C17 C13 18.2(4) . . . . ?
C12 C13 C17 C20 79.5(4) . . . . ?
C18 C13 C17 C20 -46.2(4) . . . . ?
C14 C13 C17 C20 -164.3(3) . . . . ?
C12 C13 C17 C16 -154.7(3) . . . . ?
C18 C13 C17 C16 79.6(4) . . . . ?
C14 C13 C17 C16 -38.5(3) . . . . ?
C16 C17 C20 C21 -177.5(3) . . . . ?
C13 C17 C20 C21 -56.3(5) . . . . ?
C16 C17 C20 C22 59.8(4) . . . . ?
C13 C17 C20 C22 -179.0(3) . . . . ?
C21 C20 C22 C23 63.5(4) . . . . ?
C17 C20 C22 C23 -172.4(3) . . . . ?
C20 C22 C23 C24 176.1(3) . . . . ?
C25 N24 C24 O24 -2.6(6) . . . . ?
C25 N24 C24 C23 178.9(3) . . . . ?
C22 C23 C24 O24 -61.7(5) . . . . ?
C22 C23 C24 N24 116.9(4) . . . . ?
C24 N24 C25 C26 -96.5(4) . . . . ?
C24 N24 C25 C28 136.7(4) . . . . ?
C27 O27 C26 O26 -3.5(6) . . . . ?
C27 O27 C26 C25 175.2(4) . . . . ?
N24 C25 C26 O26 -141.5(4) . . . . ?
C28 C25 C26 O26 -14.3(6) . . . . ?
N24 C25 C26 O27 39.8(5) . . . . ?
C28 C25 C26 O27 167.0(3) . . . . ?
N24 C25 C28 C29 -74.0(4) . . . . ?
C26 C25 C28 C29 159.1(3) . . . . ?
C25 C28 C29 S1 177.3(3) . . . . ?
C30 S1 C29 C28 73.3(3) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O3 H3O O24 0.83(2) 2.05(2) 2.868(4) 169(5) 2_646
O7 H7O O12 0.82(2) 2.35(2) 3.124(4) 158(4) 2_656
N24 H24 O3 0.90(2) 2.37(2) 3.230(5) 159(4) 2_646

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.282
_refine_diff_density_min         -0.275
_refine_diff_density_rms         0.060