# CIF-file generated for Schmaderer HS AH06-4
 
#==============================================================================
data_global
#==============================================================================
 
# 0. AUDIT DETAILS
 
_audit_creation_date                 'Oct 30 11:24:06 2008'
_audit_creation_method               'PLATON <TABLE ACC> option'
_audit_update_record
;
;
 
#===============================================================================
 
# 1. SUBMISSION DETAILS
 
_publ_contact_author_name           # Name of author for correspondence
;
;
_publ_contact_author_address        # address of author for correspondence
;
;
 
_publ_contact_author_email           ?
_publ_contact_author_fax             ?
_publ_contact_author_phone           ?
 
_publ_requested_journal              'Acta Crystallographica C'
# Publication choise FI, CI or EI for Inorganic
#                    FM, CM or EM for Metal-organic
#                    FO, CO or EO for Organic
_publ_requested_category             ?
_publ_requested_coeditor_name        ?
 
_publ_contact_letter                # Include date of submission
;
Date of submission ?
 
Please consider this CIF submission for publication as a
Regular Structural Paper in Acta Crystallographica C.
;
 
#===============================================================================
 
# 2. PROCESSING SUMMARY (JOURNAL OFFICE ONLY)
 
_journal_date_recd_electronic        ?
 
_journal_date_to_coeditor            ?
_journal_date_from_coeditor          ?
_journal_date_accepted               ?
 
_journal_date_printers_first         ?
_journal_date_printers_final         ?
_journal_date_proofs_out             ?
_journal_date_proofs_in              ?
 
_journal_coeditor_name               ?
_journal_coeditor_code               ?
_journal_coeditor_notes
;
;
 
_journal_techeditor_code             ?
_journal_techeditor_notes
;
;
 
_journal_coden_ASTM                  ?
_journal_name_full                   ?
_journal_year                        ?
_journal_volume                      ?
_journal_issue                       ?
_journal_page_first                  ?
_journal_page_last                   ?
 
 
_journal_suppl_publ_number           ?
_journal_suppl_publ_pages            ?
 
 
#===============================================================================
 
# 3. TITLE AND AUTHOR LIST
 
_publ_section_title
;
;
_publ_section_title_footnote
;
;
 
# The loop structure below should contain the names and adresses of all
# authors, in the required order of publication. Repeat as necessary.
 
 
loop_
_publ_author_name
_publ_author_footnote
_publ_author_address
'?' # author name
;   # author related footnote
;
;   # Address of this author
;
 
#===============================================================================
 
# 4. TEXT
 
_publ_section_synopsis
;
 ?
;
_publ_section_abstract
;
 ?
;
 
# Insert blank lines between paragraphs
 
_publ_section_comment
;
;
_publ_section_exptl_prep
;
 ?
;
_publ_section_exptl_refinement
;
The data were collected at 123K using an Oxford Diffraction Cryojet 
Cooler. The structure was solved by direct methods (SIR-97) 
and refined by full-matrix anisotropic least squares (SHELXL97).  

Most of the H-atoms were calculated geometrically and a riding model was
used during refinement process; the remaining ones were located by 
difference Fourier syntheses and refined isotropically.
;
 
# Insert blank lines between references
 
_publ_section_references
;
 Altomare, A., Burla, M.C., Camalli, M., Cascarano, G.L., Giacovazzo, C.
   Guagliardi, A., Moliterni, A.G.G., Polidori, G. & Spagna, R.
   (1999) J. Appl. Cryst. 32, 115-119.

 Cosier, J. & Glazer, A.M. (1986). J. Appl. Cryst. 19, 105-107.

 Flack, H.D. (1983). Acta Cryst. A39, 876-881.

 L. J. Farrugia, J. Appl. Cryst (1997), 30, 565. 

 Sheldrick, G.M. SHELXL97 (1997). Program for crystal structure
   refinement. University of G\\"ottingen, Germany.
 
 Sheldrick, G.M. SHELXS97 (1997). Program for Crystal Structure
   solution. University of G\\"ottingen, Germany.
 
 Sluis, P. van der & Spek, A.L. (1990). Acta Cryst. A46, 194-201.

 Spek, A.L. (2003). J. Appl. Cryst. 36, 7-13.
 
 Wilson, A.J.C. (1992) Ed. International Tables for Crystallography,
   Volume C, Kluwer Academic Publishers, Dordrecht, The Netherlands.




;
_publ_section_acknowledgements
;
;
_publ_section_figure_captions
; View of the title compound with the atom numbering scheme.
Displacement ellipsoids for non-H atoms are drawn at the 50% probability level.
;
 
#===============================================================================
 
data_h215
 
#===============================================================================
 
# 5. CHEMICAL DATA
 
_chemical_name_systematic
;
;
_chemical_name_common                ?
_chemical_melting_point              ?
_chemical_formula_moiety
'C27 H31 N5 O6, C2 H6 O S'
# Ex: 'C12 H16 N2 O6, H2 O' and '(Cd 2+)3, (C6 N6 Cr 3-)2, 2(H2 O)'
_chemical_formula_structural         ?
_chemical_formula_sum
'C29 H37 N5 O7 S'
_chemical_formula_iupac              ?
_chemical_formula_weight                599.71
_chemical_compound_source           'see text'
 
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
 S   S    0.3331    0.5567
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 O   O    0.0492    0.0322
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 N   N    0.0311    0.0180
 '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'
 C   C    0.0181    0.0091
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 
#===============================================================================
 
# 6. CRYSTAL DATA
 
_symmetry_cell_setting                  Triclinic
_symmetry_space_group_name_Hall      '-P 1'
_symmetry_space_group_name_H-M       'P -1'
_symmetry_Int_Tables_number                  2
 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
   1 x,y,z
   2 -x,-y,-z
 
_cell_length_a                          10.6278(4)
_cell_length_b                          11.8039(6)
_cell_length_c                          12.8185(5)
_cell_angle_alpha                        84.158(4)
_cell_angle_beta                         81.210(4)
_cell_angle_gamma                        71.668(4)
_cell_volume                           1506.06(12)
_cell_formula_units_Z                    2
_cell_measurement_temperature          123
_cell_measurement_reflns_used   6440
_cell_measurement_theta_min     3.4871
_cell_measurement_theta_max     66.6659
_cell_special_details
;
;
 
_exptl_crystal_description          'yellow'
_exptl_crystal_colour               'parallelepiped'
 
_exptl_crystal_size_max                  0.260
_exptl_crystal_size_mid                  0.170
_exptl_crystal_size_min                  0.120
_exptl_crystal_size_rad              ?
_exptl_crystal_density_meas          ?
_exptl_crystal_density_diffrn            1.322
_exptl_crystal_density_method       'Not Measured'
_exptl_crystal_F_000                       636
_exptl_absorpt_coefficient_mu            1.407
_exptl_crystal_density_meas_temp     ?
 
# Permitted for 
# analytical     'analytical from crystal shape'
#                Example: de Meulenaer&Tompa: ABST
# cylinder       'cylindrical'
# gaussian       'Gaussian from crystal shape'
#                Example: PLATON/ABSG
# integration    'integration from crystal shape'
# multi-scan     'symmetry-related measurements'
#                Example: SADABS, MULABS
# none           'no absorption corr. applied'
# numerical      'numerical from crystal shape'
# psi-scan       'psi-scan corrections'
#                Example: PLATON/ABSP
# refdelf        'refined from delta-F'
#                Example: SHELXA, DIFABS, DELABS
# sphere         'spherical'
#                Example: PLATON/ABSS
_exptl_absorpt_correction_type            'multi-scan'
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.30 (release 18-06-2008 CrysAlis171 .NET)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_absorpt_correction_T_min                   0.54241
_exptl_absorpt_correction_T_max                   1.00000
 
#===============================================================================
 
# 7. EXPERIMENTAL DATA
 
_exptl_special_details
;
;
_diffrn_ambient_temperature            123
_diffrn_radiation_wavelength           1.54184
_diffrn_radiation_probe              'x-ray'
_diffrn_radiation_type               'CuK\a'
_diffrn_radiation_source 'Enhance (Cu) X-ray Source'
_diffrn_radiation_monochromator 'mirror'
 
_diffrn_measurement_device_type      'Oxford Diffraction Gemini Ultra'
_diffrn_measurement_method           'omega-scan'
_diffrn_measurement_details
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   33.00   86.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -       11.6137   45.0000  180.0000    0.0000    0.0000 53

#__ type_ start__ end____ width___ exp.time_
  2 omega   10.00   63.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -      -11.6137   45.0000  120.0000    0.0000    0.0000 53

#__ type_ start__ end____ width___ exp.time_
  3 omega  -36.00   21.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -      -11.6137  -77.0000  180.0000    0.0000    0.0000 57

#__ type_ start__ end____ width___ exp.time_
  4 omega   38.00   82.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -       11.6137   45.0000  300.0000    0.0000    0.0000 44

#__ type_ start__ end____ width___ exp.time_
  5 omega  -39.00   13.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -      -11.6137   45.0000   90.0000    0.0000    0.0000 52

#__ type_ start__ end____ width___ exp.time_
  6 omega  -86.00  -33.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -      -11.6137  -45.0000  330.0000    0.0000    0.0000 53

#__ type_ start__ end____ width___ exp.time_
  7 omega -121.00  -58.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -      -90.0000    0.0000  120.0000    0.0000    0.0000 63

#__ type_ start__ end____ width___ exp.time_
  8 omega  -62.00   -1.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -      -90.0000    0.0000    0.0000    0.0000    0.0000 61

#__ type_ start__ end____ width___ exp.time_
  9 omega -124.00  -65.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -      -90.0000   77.0000    0.0000    0.0000    0.0000 59

#__ type_ start__ end____ width___ exp.time_
 10 omega  -69.00  -11.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -      -90.0000   77.0000  210.0000    0.0000    0.0000 58

#__ type_ start__ end____ width___ exp.time_
 11 omega -124.00  -11.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -      -90.0000   77.0000   90.0000    0.0000    0.0000 113

#__ type_ start__ end____ width___ exp.time_
 12 omega -116.00  -82.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -      -90.0000  111.0000  265.0000    0.0000    0.0000 34

#__ type_ start__ end____ width___ exp.time_
 13 omega -113.00  -63.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -      -90.0000  -45.0000  180.0000    0.0000    0.0000 50

#__ type_ start__ end____ width___ exp.time_
 14 omega -113.00  -64.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -      -90.0000  109.0000  152.0000    0.0000    0.0000 49

#__ type_ start__ end____ width___ exp.time_
 15 omega -115.00  -64.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -      -90.0000  -45.0000   30.0000    0.0000    0.0000 51

#__ type_ start__ end____ width___ exp.time_
 16 omega  -58.00  -11.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -      -90.0000   77.0000  120.0000    0.0000    0.0000 47

#__ type_ start__ end____ width___ exp.time_
 17 omega  -96.00  -63.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -      -90.0000  109.0000  357.0000    0.0000    0.0000 33

#__ type_ start__ end____ width___ exp.time_
 18 omega   66.00  111.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -       93.5000   45.0000  210.0000    0.0000    0.0000 45

#__ type_ start__ end____ width___ exp.time_
 19 omega   66.00  115.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -       93.5000   45.0000   30.0000    0.0000    0.0000 49

#__ type_ start__ end____ width___ exp.time_
 20 omega   60.00   91.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -       93.5000   77.0000  330.0000    0.0000    0.0000 31

#__ type_ start__ end____ width___ exp.time_
 21 omega   83.00  125.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -       93.5000  -77.0000   30.0000    0.0000    0.0000 42

#__ type_ start__ end____ width___ exp.time_
 22 omega   80.00  118.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -       93.5000   45.0000   60.0000    0.0000    0.0000 38

#__ type_ start__ end____ width___ exp.time_
 23 omega   66.00  113.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -       93.5000   45.0000  330.0000    0.0000    0.0000 47

#__ type_ start__ end____ width___ exp.time_
 24 omega   63.00  118.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -       93.5000   77.0000  270.0000    0.0000    0.0000 55

#__ type_ start__ end____ width___ exp.time_
 25 omega   69.00  127.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -       93.5000  -77.0000  120.0000    0.0000    0.0000 58

#__ type_ start__ end____ width___ exp.time_
 26 omega   20.00   50.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -       93.5000 -132.0000  133.0000    0.0000    0.0000 30

#__ type_ start__ end____ width___ exp.time_
 27 omega  118.00  152.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -       93.5000   77.0000   30.0000    0.0000    0.0000 34

#__ type_ start__ end____ width___ exp.time_
 28 omega  116.00  160.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -       93.5000   77.0000  300.0000    0.0000    0.0000 44

;
_diffrn_detector_area_resol_mean 10.5431
 
_diffrn_standards_number             0
_diffrn_standards_interval_count     .
_diffrn_standards_interval_time      .
_diffrn_standards_decay_%            0
 
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
 ? ? ?
 
# number of measured reflections (redundant set)
_diffrn_reflns_number                12218
_diffrn_reflns_av_R_equivalents       0.0254
_diffrn_reflns_av_sigmaI/netI         0.0251
_diffrn_reflns_limit_h_min             -12
_diffrn_reflns_limit_h_max              12
_diffrn_reflns_limit_k_min             -13
_diffrn_reflns_limit_k_max              13
_diffrn_reflns_limit_l_min             -15
_diffrn_reflns_limit_l_max              15
_diffrn_reflns_theta_min              3.49
_diffrn_reflns_theta_max             66.67
_diffrn_reflns_theta_full            66.67
_diffrn_measured_fraction_theta_max  0.960
_diffrn_measured_fraction_theta_full 0.960
_diffrn_reflns_reduction_process
;
;
 
# number of unique reflections
_reflns_number_total                    5130
# number of observed reflections (> n sig(I))
_reflns_number_gt                       4239
_reflns_threshold_expression         I>2σ(I)
 
_computing_data_collection
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.32.30 (release 18-06-2008 CrysAlis171 .NET)
;
_computing_cell_refinement
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.30 (release 18-06-2008 CrysAlis171 .NET)
;
_computing_data_reduction
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.30 (release 18-06-2008 CrysAlis171 .NET)
;
_computing_structure_solution        'SIR-97 (Altomare, 1999)'
_computing_structure_refinement      'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics        'PLATON (Spek, 1990)'
_computing_publication_material      'PLATON (Spek, 2003)'

#===============================================================================
 
# 8. REFINEMENT DATA
 
_refine_special_details
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type               full
_refine_ls_weighting_scheme          'calc'
 
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1009P)²+1.5142P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary        'direct'
_atom_sites_solution_secondary      'difmap'
_atom_sites_solution_hydrogens      'geom'
 
 
# Permitted for _refine_ls_hydrogen_treatment :
# refall  - refined all H parameters
# refxyz  - refined H coordinates only
# refU    - refined H U only
# noref   - no refinement of H parameters
# constr  - H parameters constrained
# mixed   - some constrained, some independent
# undef   - H-atom parameters not defined
_refine_ls_hydrogen_treatment       'constr'
 
_refine_ls_extinction_method         'none'
_refine_ls_abs_structure_details     ?
_refine_ls_abs_structure_Flack      .
_refine_ls_number_reflns                  5130
_refine_ls_number_parameters               385
_refine_ls_number_restraints                 0
_refine_ls_number_constraints        ?
_refine_ls_R_factor_all                 0.0765
_refine_ls_R_factor_gt                  0.0655
_refine_ls_wR_factor_ref                0.1888
_refine_ls_wR_factor_gt                 0.1783
_refine_ls_goodness_of_fit_ref           1.039
_refine_ls_restrained_S_all              1.039
_refine_ls_shift/su_max                  0.000
_refine_ls_shift/su_mean                 0.000
_refine_diff_density_max                 1.365
_refine_diff_density_min                -0.706
_refine_diff_density_rms                 0.062
 
#===============================================================================
 
# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS
 
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_calc_flag
_atom_site_refinement_flags
O1 O Uani 0.7230(2) 0.2352(2) 0.40631(17) 1.000 0.0524(8) . .
O2 O Uani 0.5868(2) -0.09409(18) 0.40990(17) 1.000 0.0523(8) . .
O3 O Uani 0.5009(2) 0.58539(18) 0.15375(14) 1.000 0.0390(6) . .
O4 O Uani 0.2545(2) 0.33793(17) 0.26739(16) 1.000 0.0402(6) . .
O5 O Uani 0.0608(2) 0.59191(19) 0.18984(17) 1.000 0.0469(7) . .
O6 O Uani 0.1672(2) 0.7265(2) 0.13707(18) 1.000 0.0497(7) . .
N1 N Uani 0.6095(2) 0.2291(2) 0.27233(18) 1.000 0.0372(7) . .
N2 N Uani 0.6625(2) 0.0673(2) 0.40534(18) 1.000 0.0402(8) . .
N3 N Uani 0.4561(2) 0.00360(19) 0.23558(18) 1.000 0.0375(7) . .
N4 N Uani 0.5002(2) 0.21104(19) 0.13544(17) 1.000 0.0319(7) . .
N5 N Uani 0.3658(2) 0.47171(18) 0.20946(16) 1.000 0.0296(6) . .
C1 C Uani 0.5492(3) 0.1685(2) 0.2291(2) 1.000 0.0321(8) . .
C2 C Uani 0.6662(3) 0.1817(3) 0.3620(2) 1.000 0.0402(9) . .
C3 C Uani 0.5926(3) 0.0021(2) 0.3689(2) 1.000 0.0405(9) . .
C4 C Uani 0.5273(3) 0.0574(2) 0.2735(2) 1.000 0.0347(8) . .
C5 C Uani 0.7294(4) 0.0200(3) 0.4997(3) 1.000 0.0508(10) . .
C6 C Uani 0.4014(3) 0.0528(2) 0.1454(2) 1.000 0.0349(8) . .
C7 C Uani 0.3220(3) -0.0016(2) 0.1030(2) 1.000 0.0399(9) . .
C8 C Uani 0.2656(3) 0.0424(2) 0.0122(2) 1.000 0.0390(9) . .
C9 C Uani 0.2926(3) 0.1454(2) -0.0424(2) 1.000 0.0356(8) . .
C10 C Uani 0.3716(3) 0.1994(2) -0.0029(2) 1.000 0.0344(8) . .
C11 C Uani 0.4250(3) 0.1564(2) 0.0916(2) 1.000 0.0311(7) . .
C12 C Uani 0.1776(4) -0.0148(3) -0.0296(3) 1.000 0.0538(11) . .
C13 C Uani 0.2335(3) 0.1972(3) -0.1422(2) 1.000 0.0432(9) . .
C14 C Uani 0.5182(3) 0.3244(2) 0.0848(2) 1.000 0.0337(8) . .
C15 C Uani 0.3901(3) 0.4276(2) 0.1027(2) 1.000 0.0323(8) . .
C16 C Uani 0.4250(3) 0.5578(2) 0.2251(2) 1.000 0.0307(8) . .
C17 C Uani 0.3880(3) 0.6140(2) 0.3306(2) 1.000 0.0334(8) . .
C18 C Uani 0.3689(3) 0.5183(2) 0.4164(2) 1.000 0.0335(8) . .
C19 C Uani 0.2572(3) 0.4713(2) 0.3962(2) 1.000 0.0336(8) . .
C20 C Uani 0.2903(3) 0.4197(2) 0.2880(2) 1.000 0.0311(8) . .
C21 C Uani 0.4983(3) 0.6634(3) 0.3499(2) 1.000 0.0409(9) . .
C22 C Uani 0.2388(3) 0.3730(3) 0.4790(2) 1.000 0.0412(9) . .
C23 C Uani 0.2557(3) 0.7176(2) 0.3318(2) 1.000 0.0383(9) . .
C24 C Uani 0.1302(3) 0.6831(2) 0.3226(2) 1.000 0.0387(8) . .
C25 C Uani 0.1247(3) 0.5750(3) 0.3981(2) 1.000 0.0377(8) . .
C26 C Uani 0.0051(4) 0.7896(3) 0.3539(3) 1.000 0.0540(11) . .
C27 C Uani 0.1171(3) 0.6595(2) 0.2101(2) 1.000 0.0400(9) . .
S1 S Uani 0.95283(11) 0.34032(10) 0.10052(8) 1.000 0.0692(4) . .
O7 O Uani 0.8706(3) 0.2808(3) 0.0538(2) 1.000 0.0769(11) . .
C28 C Uani 0.8325(6) 0.4541(5) 0.1715(7) 1.000 0.143(4) . .
C29 C Uani 1.0072(5) 0.2481(5) 0.2113(4) 1.000 0.0870(19) . .
H5A H Uiso 0.81650 0.03420 0.49030 1.000 0.0610 calc R
H5B H Uiso 0.67430 0.06020 0.56170 1.000 0.0610 calc R
H5C H Uiso 0.74210 -0.06610 0.51000 1.000 0.0610 calc R
H6O H Uiso 0.150(4) 0.721(3) 0.074(3) 1.000 0.0600 . .
H7 H Uiso 0.30670 -0.07150 0.13870 1.000 0.0480 calc R
H10 H Uiso 0.39010 0.26720 -0.04070 1.000 0.0410 calc R
H12A H Uiso 0.10020 -0.01360 0.02330 1.000 0.0650 calc R
H12B H Uiso 0.22800 -0.09780 -0.04490 1.000 0.0650 calc R
H12C H Uiso 0.14690 0.02940 -0.09460 1.000 0.0650 calc R
H13A H Uiso 0.13580 0.22070 -0.12770 1.000 0.0520 calc R
H13B H Uiso 0.26440 0.13720 -0.19560 1.000 0.0520 calc R
H13C H Uiso 0.26170 0.26740 -0.16860 1.000 0.0520 calc R
H14A H Uiso 0.54540 0.31570 0.00790 1.000 0.0400 calc R
H14B H Uiso 0.59040 0.34200 0.11440 1.000 0.0400 calc R
H15A H Uiso 0.39500 0.49400 0.05000 1.000 0.0390 calc R
H15B H Uiso 0.31390 0.40120 0.09130 1.000 0.0390 calc R
H18A H Uiso 0.45320 0.45150 0.41680 1.000 0.0400 calc R
H18B H Uiso 0.34670 0.55290 0.48650 1.000 0.0400 calc R
H21A H Uiso 0.50910 0.72340 0.29330 1.000 0.0490 calc R
H21B H Uiso 0.58240 0.59820 0.35060 1.000 0.0490 calc R
H21C H Uiso 0.47440 0.70050 0.41810 1.000 0.0490 calc R
H22A H Uiso 0.21630 0.40500 0.54940 1.000 0.0490 calc R
H22B H Uiso 0.32200 0.30640 0.47680 1.000 0.0490 calc R
H22C H Uiso 0.16650 0.34480 0.46390 1.000 0.0490 calc R
H23A H Uiso 0.24050 0.75850 0.39850 1.000 0.0460 calc R
H23B H Uiso 0.26660 0.77620 0.27280 1.000 0.0460 calc R
H25A H Uiso 0.05470 0.54390 0.38030 1.000 0.0450 calc R
H25B H Uiso 0.09730 0.60220 0.47100 1.000 0.0450 calc R
H26A H Uiso 0.00740 0.85950 0.30630 1.000 0.0650 calc R
H26B H Uiso 0.00430 0.80820 0.42680 1.000 0.0650 calc R
H26C H Uiso -0.07560 0.76830 0.34840 1.000 0.0650 calc R
H28A H Uiso 0.87700 0.49190 0.21290 1.000 0.1710 calc R
H28B H Uiso 0.77080 0.41990 0.21930 1.000 0.1710 calc R
H28C H Uiso 0.78250 0.51410 0.12210 1.000 0.1710 calc R
H29A H Uiso 0.92960 0.23890 0.25950 1.000 0.1050 calc R
H29B H Uiso 1.05810 0.28440 0.24790 1.000 0.1050 calc R
H29C H Uiso 1.06430 0.16950 0.18850 1.000 0.1050 calc R
 
 

_geom_special_details
;
 Bond distances, angles etc. have been calculated using the
 rounded fractional coordinates. All su's are estimated
 from the variances of the (full) variance-covariance matrix.
 The cell esds are taken into account in the estimation of
 distances, angles and torsion angles
;
 
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
 S1      O7         1.499(3)                     .       .                   yes
 S1      C28        1.755(7)                     .       .                   yes
 S1      C29        1.754(5)                     .       .                   yes
 O1      C2         1.226(4)                     .       .                   yes
 O2      C3         1.217(3)                     .       .                   yes
 O3      C16        1.213(3)                     .       .                   yes
 O4      C20        1.208(3)                     .       .                   yes
 O5      C27        1.205(4)                     .       .                   yes
 O6      C27        1.322(3)                     .       .                   yes
 O6      H6O         0.87(4)                     .       .                   no
 N1      C2         1.366(4)                     .       .                   yes
 N1      C1         1.307(4)                     .       .                   yes
 N2      C2         1.417(4)                     .       .                   yes
 N2      C3         1.379(4)                     .       .                   yes
 N2      C5         1.468(5)                     .       .                   yes
 N3      C4         1.300(4)                     .       .                   yes
 N3      C6         1.367(3)                     .       .                   yes
 N4      C14        1.482(3)                     .       .                   yes
 N4      C11        1.381(4)                     .       .                   yes
 N4      C1         1.367(3)                     .       .                   yes
 N5      C15        1.471(3)                     .       .                   yes
 N5      C20        1.404(4)                     .       .                   yes
 N5      C16        1.397(4)                     .       .                   yes
 C1      C4         1.448(3)                     .       .                   no
 C3      C4         1.488(4)                     .       .                   no
 C6      C7         1.404(4)                     .       .                   no
 C6      C11        1.415(4)                     .       .                   no
 C7      C8         1.370(4)                     .       .                   no
 C8      C12        1.497(5)                     .       .                   no
 C8      C9         1.427(4)                     .       .                   no
 C9      C10        1.378(4)                     .       .                   no
 C9      C13        1.500(4)                     .       .                   no
 C10     C11        1.397(4)                     .       .                   no
 C14     C15        1.519(4)                     .       .                   no
 C16     C17        1.510(3)                     .       .                   no
 C17     C18        1.533(3)                     .       .                   no
 C17     C23        1.545(4)                     .       .                   no
 C17     C21        1.524(5)                     .       .                   no
 C18     C19        1.524(4)                     .       .                   no
 C19     C20        1.519(4)                     .       .                   no
 C19     C22        1.530(4)                     .       .                   no
 C19     C25        1.547(4)                     .       .                   no
 C23     C24        1.536(5)                     .       .                   no
 C24     C26        1.548(5)                     .       .                   no
 C24     C27        1.531(4)                     .       .                   no
 C24     C25        1.532(4)                     .       .                   no
 C5      H5B          0.9800                     .       .                   no
 C5      H5C          0.9800                     .       .                   no
 C5      H5A          0.9800                     .       .                   no
 C7      H7           0.9500                     .       .                   no
 C10     H10          0.9500                     .       .                   no
 C12     H12A         0.9800                     .       .                   no
 C12     H12B         0.9800                     .       .                   no
 C12     H12C         0.9800                     .       .                   no
 C13     H13C         0.9800                     .       .                   no
 C13     H13A         0.9800                     .       .                   no
 C13     H13B         0.9800                     .       .                   no
 C14     H14A         0.9900                     .       .                   no
 C14     H14B         0.9900                     .       .                   no
 C15     H15A         0.9900                     .       .                   no
 C15     H15B         0.9900                     .       .                   no
 C18     H18B         0.9900                     .       .                   no
 C18     H18A         0.9900                     .       .                   no
 C21     H21C         0.9800                     .       .                   no
 C21     H21B         0.9800                     .       .                   no
 C21     H21A         0.9800                     .       .                   no
 C22     H22A         0.9800                     .       .                   no
 C22     H22B         0.9800                     .       .                   no
 C22     H22C         0.9800                     .       .                   no
 C23     H23A         0.9900                     .       .                   no
 C23     H23B         0.9900                     .       .                   no
 C25     H25B         0.9900                     .       .                   no
 C25     H25A         0.9900                     .       .                   no
 C26     H26A         0.9800                     .       .                   no
 C26     H26B         0.9800                     .       .                   no
 C26     H26C         0.9800                     .       .                   no
 C28     H28A         0.9800                     .       .                   no
 C28     H28B         0.9800                     .       .                   no
 C28     H28C         0.9800                     .       .                   no
 C29     H29A         0.9800                     .       .                   no
 C29     H29B         0.9800                     .       .                   no
 C29     H29C         0.9800                     .       .                   no
 
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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
 C28     S1      C29         96.2(3)             .       .       .           yes
 O7      S1      C28        103.4(3)             .       .       .           yes
 O7      S1      C29        105.4(2)             .       .       .           yes
 C27     O6      H6O          113(3)             .       .       .           no
 C1      N1      C2         118.9(2)             .       .       .           yes
 C3      N2      C5         118.4(2)             .       .       .           yes
 C2      N2      C3         124.1(2)             .       .       .           yes
 C2      N2      C5         117.4(2)             .       .       .           yes
 C4      N3      C6         118.0(2)             .       .       .           yes
 C1      N4      C11        121.6(2)             .       .       .           yes
 C11     N4      C14        119.2(2)             .       .       .           yes
 C1      N4      C14        119.0(2)             .       .       .           yes
 C16     N5      C20        125.6(2)             .       .       .           yes
 C15     N5      C20        117.2(2)             .       .       .           yes
 C15     N5      C16        117.2(2)             .       .       .           yes
 N1      C1      N4         119.4(2)             .       .       .           yes
 N1      C1      C4         125.0(2)             .       .       .           yes
 N4      C1      C4         115.6(2)             .       .       .           yes
 O1      C2      N2         118.2(3)             .       .       .           yes
 O1      C2      N1         121.6(3)             .       .       .           yes
 N1      C2      N2         120.3(3)             .       .       .           yes
 O2      C3      C4         122.5(3)             .       .       .           yes
 O2      C3      N2         122.9(3)             .       .       .           yes
 N2      C3      C4         114.6(2)             .       .       .           yes
 C1      C4      C3         116.7(3)             .       .       .           no
 N3      C4      C1         124.7(2)             .       .       .           yes
 N3      C4      C3         118.7(2)             .       .       .           yes
 N3      C6      C11        121.7(3)             .       .       .           yes
 C7      C6      C11        118.6(2)             .       .       .           no
 N3      C6      C7         119.7(2)             .       .       .           yes
 C6      C7      C8         122.6(2)             .       .       .           no
 C9      C8      C12        120.2(3)             .       .       .           no
 C7      C8      C12        121.6(3)             .       .       .           no
 C7      C8      C9         118.2(3)             .       .       .           no
 C8      C9      C10        120.2(2)             .       .       .           no
 C10     C9      C13        119.4(2)             .       .       .           no
 C8      C9      C13        120.4(3)             .       .       .           no
 C9      C10     C11        121.2(2)             .       .       .           no
 C6      C11     C10        119.1(3)             .       .       .           no
 N4      C11     C10        122.7(2)             .       .       .           yes
 N4      C11     C6         118.2(2)             .       .       .           yes
 N4      C14     C15        111.2(2)             .       .       .           yes
 N5      C15     C14        112.8(2)             .       .       .           yes
 O3      C16     C17        123.3(3)             .       .       .           yes
 O3      C16     N5         119.2(2)             .       .       .           yes
 N5      C16     C17        117.5(2)             .       .       .           yes
 C18     C17     C21        111.4(2)             .       .       .           no
 C18     C17     C23        108.7(2)             .       .       .           no
 C16     C17     C18      108.28(19)             .       .       .           no
 C16     C17     C21        109.2(2)             .       .       .           no
 C16     C17     C23        110.5(2)             .       .       .           no
 C21     C17     C23        108.8(2)             .       .       .           no
 C17     C18     C19        110.5(2)             .       .       .           no
 C18     C19     C20        109.6(2)             .       .       .           no
 C20     C19     C25        108.5(2)             .       .       .           no
 C22     C19     C25        109.3(2)             .       .       .           no
 C20     C19     C22        108.3(2)             .       .       .           no
 C18     C19     C22        111.5(2)             .       .       .           no
 C18     C19     C25        109.7(2)             .       .       .           no
 O4      C20     C19        123.2(3)             .       .       .           yes
 O4      C20     N5         119.7(2)             .       .       .           yes
 N5      C20     C19        117.1(2)             .       .       .           yes
 C17     C23     C24        116.3(2)             .       .       .           no
 C23     C24     C27        114.2(2)             .       .       .           no
 C23     C24     C26        108.8(2)             .       .       .           no
 C26     C24     C27        104.5(2)             .       .       .           no
 C25     C24     C27        110.4(2)             .       .       .           no
 C23     C24     C25        110.0(2)             .       .       .           no
 C25     C24     C26        108.6(3)             .       .       .           no
 C19     C25     C24        115.1(2)             .       .       .           no
 O6      C27     C24        112.9(2)             .       .       .           yes
 O5      C27     O6         123.1(3)             .       .       .           yes
 O5      C27     C24        123.9(2)             .       .       .           yes
 N2      C5      H5A          109.00             .       .       .           no
 N2      C5      H5B          110.00             .       .       .           no
 H5B     C5      H5C          109.00             .       .       .           no
 H5A     C5      H5C          109.00             .       .       .           no
 H5A     C5      H5B          109.00             .       .       .           no
 N2      C5      H5C          109.00             .       .       .           no
 C6      C7      H7           119.00             .       .       .           no
 C8      C7      H7           119.00             .       .       .           no
 C9      C10     H10          119.00             .       .       .           no
 C11     C10     H10          119.00             .       .       .           no
 C8      C12     H12A         110.00             .       .       .           no
 C8      C12     H12B         110.00             .       .       .           no
 H12B    C12     H12C         109.00             .       .       .           no
 C8      C12     H12C         109.00             .       .       .           no
 H12A    C12     H12B         109.00             .       .       .           no
 H12A    C12     H12C         109.00             .       .       .           no
 C9      C13     H13A         109.00             .       .       .           no
 C9      C13     H13B         109.00             .       .       .           no
 C9      C13     H13C         109.00             .       .       .           no
 H13B    C13     H13C         109.00             .       .       .           no
 H13A    C13     H13B         109.00             .       .       .           no
 H13A    C13     H13C         110.00             .       .       .           no
 N4      C14     H14B         109.00             .       .       .           no
 H14A    C14     H14B         108.00             .       .       .           no
 C15     C14     H14A         109.00             .       .       .           no
 C15     C14     H14B         109.00             .       .       .           no
 N4      C14     H14A         109.00             .       .       .           no
 C14     C15     H15B         109.00             .       .       .           no
 H15A    C15     H15B         108.00             .       .       .           no
 N5      C15     H15B         109.00             .       .       .           no
 C14     C15     H15A         109.00             .       .       .           no
 N5      C15     H15A         109.00             .       .       .           no
 C17     C18     H18A         110.00             .       .       .           no
 C17     C18     H18B         110.00             .       .       .           no
 H18A    C18     H18B         108.00             .       .       .           no
 C19     C18     H18B         110.00             .       .       .           no
 C19     C18     H18A         110.00             .       .       .           no
 C17     C21     H21C         109.00             .       .       .           no
 C17     C21     H21B         109.00             .       .       .           no
 H21B    C21     H21C         110.00             .       .       .           no
 H21A    C21     H21B         109.00             .       .       .           no
 H21A    C21     H21C         109.00             .       .       .           no
 C17     C21     H21A         110.00             .       .       .           no
 H22A    C22     H22B         109.00             .       .       .           no
 H22A    C22     H22C         109.00             .       .       .           no
 H22B    C22     H22C         110.00             .       .       .           no
 C19     C22     H22C         110.00             .       .       .           no
 C19     C22     H22A         109.00             .       .       .           no
 C19     C22     H22B         109.00             .       .       .           no
 C17     C23     H23A         108.00             .       .       .           no
 H23A    C23     H23B         107.00             .       .       .           no
 C24     C23     H23B         108.00             .       .       .           no
 C17     C23     H23B         108.00             .       .       .           no
 C24     C23     H23A         108.00             .       .       .           no
 C19     C25     H25A         108.00             .       .       .           no
 C19     C25     H25B         109.00             .       .       .           no
 C24     C25     H25A         109.00             .       .       .           no
 C24     C25     H25B         109.00             .       .       .           no
 H25A    C25     H25B         107.00             .       .       .           no
 C24     C26     H26C         109.00             .       .       .           no
 H26A    C26     H26C         109.00             .       .       .           no
 H26B    C26     H26C         109.00             .       .       .           no
 H26A    C26     H26B         110.00             .       .       .           no
 C24     C26     H26A         109.00             .       .       .           no
 C24     C26     H26B         109.00             .       .       .           no
 S1      C28     H28A         109.00             .       .       .           no
 S1      C28     H28B         110.00             .       .       .           no
 S1      C28     H28C         110.00             .       .       .           no
 H28A    C28     H28B         109.00             .       .       .           no
 H28A    C28     H28C         109.00             .       .       .           no
 H28B    C28     H28C         109.00             .       .       .           no
 S1      C29     H29A         109.00             .       .       .           no
 S1      C29     H29B         110.00             .       .       .           no
 S1      C29     H29C         109.00             .       .       .           no
 H29A    C29     H29B         109.00             .       .       .           no
 H29A    C29     H29C         110.00             .       .       .           no
 H29B    C29     H29C         109.00             .       .       .           no
 
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
 C2      N1      C1      N4        -175.5(3)     .       .       .       .   no
 C2      N1      C1      C4           5.4(4)     .       .       .       .   no
 C1      N1      C2      O1        -179.4(3)     .       .       .       .   no
 C1      N1      C2      N2           1.7(4)     .       .       .       .   no
 C5      N2      C3      O2          -1.9(4)     .       .       .       .   no
 C3      N2      C2      O1         174.3(3)     .       .       .       .   no
 C5      N2      C2      O1          -1.0(4)     .       .       .       .   no
 C3      N2      C2      N1          -6.7(4)     .       .       .       .   no
 C5      N2      C2      N1         177.9(3)     .       .       .       .   no
 C2      N2      C3      O2        -177.2(3)     .       .       .       .   no
 C2      N2      C3      C4           4.3(4)     .       .       .       .   no
 C5      N2      C3      C4         179.6(3)     .       .       .       .   no
 C4      N3      C6      C7        -178.9(3)     .       .       .       .   no
 C4      N3      C6      C11          2.5(4)     .       .       .       .   no
 C6      N3      C4      C3        -177.3(2)     .       .       .       .   no
 C6      N3      C4      C1           2.3(4)     .       .       .       .   no
 C11     N4      C1      N1        -173.9(3)     .       .       .       .   no
 C11     N4      C14     C15         72.4(3)     .       .       .       .   no
 C1      N4      C11     C6          -1.1(4)     .       .       .       .   no
 C14     N4      C1      C4         179.9(2)     .       .       .       .   no
 C14     N4      C11     C6        -175.7(2)     .       .       .       .   no
 C1      N4      C11     C10        178.7(3)     .       .       .       .   no
 C14     N4      C1      N1           0.7(4)     .       .       .       .   no
 C11     N4      C1      C4           5.4(4)     .       .       .       .   no
 C1      N4      C14     C15       -102.3(3)     .       .       .       .   no
 C14     N4      C11     C10          4.2(4)     .       .       .       .   no
 C20     N5      C16     O3         171.3(3)     .       .       .       .   no
 C16     N5      C15     C14         86.3(3)     .       .       .       .   no
 C15     N5      C20     O4           3.8(4)     .       .       .       .   no
 C15     N5      C16     O3          -5.6(4)     .       .       .       .   no
 C16     N5      C20     C19          7.3(4)     .       .       .       .   no
 C15     N5      C20     C19       -175.9(2)     .       .       .       .   no
 C20     N5      C15     C14        -90.9(3)     .       .       .       .   no
 C16     N5      C20     O4        -173.0(3)     .       .       .       .   no
 C15     N5      C16     C17        173.1(2)     .       .       .       .   no
 C20     N5      C16     C17        -10.0(4)     .       .       .       .   no
 N1      C1      C4      N3         173.0(3)     .       .       .       .   no
 N4      C1      C4      C3         173.4(2)     .       .       .       .   no
 N1      C1      C4      C3          -7.4(4)     .       .       .       .   no
 N4      C1      C4      N3          -6.2(4)     .       .       .       .   no
 N2      C3      C4      C1           2.3(4)     .       .       .       .   no
 O2      C3      C4      C1        -176.3(3)     .       .       .       .   no
 N2      C3      C4      N3        -178.1(2)     .       .       .       .   no
 O2      C3      C4      N3           3.4(4)     .       .       .       .   no
 N3      C6      C7      C8        -179.2(3)     .       .       .       .   no
 C7      C6      C11     C10         -1.6(4)     .       .       .       .   no
 N3      C6      C11     N4          -3.1(4)     .       .       .       .   no
 C11     C6      C7      C8          -0.6(4)     .       .       .       .   no
 C7      C6      C11     N4         178.3(2)     .       .       .       .   no
 N3      C6      C11     C10        177.0(3)     .       .       .       .   no
 C6      C7      C8      C12       -178.0(3)     .       .       .       .   no
 C6      C7      C8      C9           1.9(4)     .       .       .       .   no
 C12     C8      C9      C13         -0.2(4)     .       .       .       .   no
 C7      C8      C9      C10         -1.1(4)     .       .       .       .   no
 C12     C8      C9      C10        178.8(3)     .       .       .       .   no
 C7      C8      C9      C13        180.0(3)     .       .       .       .   no
 C8      C9      C10     C11         -1.1(4)     .       .       .       .   no
 C13     C9      C10     C11        177.9(3)     .       .       .       .   no
 C9      C10     C11     C6           2.4(4)     .       .       .       .   no
 C9      C10     C11     N4        -177.5(3)     .       .       .       .   no
 N4      C14     C15     N5          77.5(3)     .       .       .       .   no
 O3      C16     C17     C18       -145.7(3)     .       .       .       .   no
 O3      C16     C17     C21        -24.2(4)     .       .       .       .   no
 O3      C16     C17     C23         95.4(3)     .       .       .       .   no
 N5      C16     C17     C18         35.7(3)     .       .       .       .   no
 N5      C16     C17     C21        157.2(2)     .       .       .       .   no
 N5      C16     C17     C23        -83.2(3)     .       .       .       .   no
 C21     C17     C18     C19        179.4(2)     .       .       .       .   no
 C23     C17     C18     C19         59.6(3)     .       .       .       .   no
 C16     C17     C18     C19        -60.6(3)     .       .       .       .   no
 C21     C17     C23     C24       -175.2(2)     .       .       .       .   no
 C16     C17     C23     C24         64.9(3)     .       .       .       .   no
 C18     C17     C23     C24        -53.8(3)     .       .       .       .   no
 C17     C18     C19     C22        178.4(2)     .       .       .       .   no
 C17     C18     C19     C25        -60.5(3)     .       .       .       .   no
 C17     C18     C19     C20         58.5(3)     .       .       .       .   no
 C18     C19     C20     O4         149.3(3)     .       .       .       .   no
 C18     C19     C20     N5         -31.0(3)     .       .       .       .   no
 C18     C19     C25     C24         54.7(3)     .       .       .       .   no
 C20     C19     C25     C24        -65.0(3)     .       .       .       .   no
 C22     C19     C25     C24        177.1(2)     .       .       .       .   no
 C22     C19     C20     O4          27.4(4)     .       .       .       .   no
 C22     C19     C20     N5        -152.9(3)     .       .       .       .   no
 C25     C19     C20     O4         -91.0(3)     .       .       .       .   no
 C25     C19     C20     N5          88.7(3)     .       .       .       .   no
 C17     C23     C24     C25         46.7(3)     .       .       .       .   no
 C17     C23     C24     C26        165.5(2)     .       .       .       .   no
 C17     C23     C24     C27        -78.2(3)     .       .       .       .   no
 C23     C24     C25     C19        -46.4(3)     .       .       .       .   no
 C26     C24     C25     C19       -165.5(3)     .       .       .       .   no
 C27     C24     C25     C19         80.5(3)     .       .       .       .   no
 C23     C24     C27     O5         151.1(3)     .       .       .       .   no
 C23     C24     C27     O6         -32.7(3)     .       .       .       .   no
 C25     C24     C27     O5          26.5(4)     .       .       .       .   no
 C25     C24     C27     O6        -157.3(3)     .       .       .       .   no
 C26     C24     C27     O5         -90.1(3)     .       .       .       .   no
 C26     C24     C27     O6          86.1(3)     .       .       .       .   no
 
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
 S1      H6O         2.88(4)                     .     2_665                 no
 O2      N2         3.231(3)                     .     2_656                 no
 O2      C3         3.244(3)                     .     2_656                 no
 O2      N3         2.769(3)                     .       .                   no
 O2      C5         3.251(5)                     .     2_656                 no
 O3      C15        3.317(3)                     .     2_665                 no
 O3      C14        3.149(3)                     .     2_665                 no
 O3      C14        3.233(3)                     .       .                   no
 O3      C28        3.408(7)                     .       .                   no
 O4      C1         3.137(4)                     .       .                   no
 O4      N4         2.937(3)                     .       .                   no
 O4      C14        3.339(4)                     .       .                   no
 O4      C29        3.322(6)                     .     1_455                 no
 O4      C11        3.201(3)                     .       .                   no
 O4      O5         3.217(3)                     .       .                   no
 O5      C20        2.994(4)                     .       .                   no
 O5      N5         3.141(3)                     .       .                   no
 O5      C28        3.365(7)                     .     1_455                 no
 O5      O4         3.217(3)                     .       .                   no
 O6      N5         3.225(3)                     .       .                   no
 O6      O7         2.553(3)                     .     2_665                 no
 O6      C16        3.131(4)                     .       .                   no
 O7      C27        3.376(4)                     .     2_665                 no
 O7      C12        3.388(5)                     .     2_655                 no
 O7      O6         2.553(3)                     .     2_665                 no
 O1      H18B         2.8100                     .     2_666                 no
 O1      H29A         2.6700                     .       .                   no
 O1      H5A          2.4700                     .       .                   no
 O1      H5B          2.8300                     .       .                   no
 O1      H23A         2.6000                     .     2_666                 no
 O1      H21C         2.8200                     .     2_666                 no
 O2      H22B         2.7400                     .     2_656                 no
 O2      H5B          2.6500                     .     2_656                 no
 O2      H5C          2.3600                     .       .                   no
 O3      H21B         2.8200                     .       .                   no
 O3      H21A         2.5700                     .       .                   no
 O3      H28C         2.8200                     .       .                   no
 O3      H15A         2.8100                     .     2_665                 no
 O3      H10          2.5900                     .     2_665                 no
 O3      H14A         2.3100                     .     2_665                 no
 O3      H15A         2.3900                     .       .                   no
 O3      H14B         2.8000                     .       .                   no
 O4      H22B         2.8400                     .       .                   no
 O4      H22C         2.5500                     .       .                   no
 O4      H29B         2.4200                     .     1_455                 no
 O4      H15B         2.3600                     .       .                   no
 O5      H28A         2.5500                     .     1_455                 no
 O5      H25A         2.4500                     .       .                   no
 O5      H13A         2.6700                     .     2_565                 no
 O6      H26A         2.8200                     .       .                   no
 O6      H23B         2.3800                     .       .                   no
 O7      H6O         1.69(4)                     .     2_665                 no
 O7      H12B         2.7000                     .     2_655                 no
 O7      H14B         2.8400                     .       .                   no
 N1      C20        3.420(4)                     .       .                   no
 N2      O2         3.231(3)                     .     2_656                 no
 N3      N4         2.786(3)                     .       .                   no
 N3      O2         2.769(3)                     .       .                   no
 N4      N3         2.786(3)                     .       .                   no
 N4      C20        3.325(3)                     .       .                   no
 N4      O4         2.937(3)                     .       .                   no
 N4      N5         3.134(3)                     .       .                   no
 N5      C27        2.866(4)                     .       .                   no
 N5      O6         3.225(3)                     .       .                   no
 N5      N4         3.134(3)                     .       .                   no
 N5      C24        3.209(3)                     .       .                   no
 N5      O5         3.141(3)                     .       .                   no
 N1      H14B         2.3100                     .       .                   no
 N3      H5B          2.9000                     .     2_656                 no
 N3      H13B         2.9100                     .     2_655                 no
 N4      H12B         2.8900                     .     2_655                 no
 N5      H18A         2.9100                     .       .                   no
 C1      O4         3.137(4)                     .       .                   no
 C1      C20        3.409(4)                     .       .                   no
 C3      O2         3.244(3)                     .     2_656                 no
 C5      O2         3.251(5)                     .     2_656                 no
 C6      C9         3.511(4)                     .     2_655                 no
 C7      C11        3.547(4)                     .     2_655                 no
 C7      C10        3.500(4)                     .     2_655                 no
 C8      C11        3.540(4)                     .     2_655                 no
 C9      C6         3.511(4)                     .     2_655                 no
 C10     C7         3.500(4)                     .     2_655                 no
 C10     C15        3.207(4)                     .       .                   no
 C11     C7         3.547(4)                     .     2_655                 no
 C11     C8         3.540(4)                     .     2_655                 no
 C11     O4         3.201(3)                     .       .                   no
 C12     O7         3.388(5)                     .     2_655                 no
 C14     O3         3.149(3)                     .     2_665                 no
 C14     O3         3.233(3)                     .       .                   no
 C14     O4         3.339(4)                     .       .                   no
 C15     C27        3.515(4)                     .       .                   no
 C15     C10        3.207(4)                     .       .                   no
 C15     O3         3.317(3)                     .     2_665                 no
 C16     O6         3.131(4)                     .       .                   no
 C16     C27        3.140(4)                     .       .                   no
 C16     C25        3.559(4)                     .       .                   no
 C20     N1         3.420(4)                     .       .                   no
 C20     O5         2.994(4)                     .       .                   no
 C20     C1         3.409(4)                     .       .                   no
 C20     C27        3.018(3)                     .       .                   no
 C20     C23        3.513(3)                     .       .                   no
 C20     N4         3.325(3)                     .       .                   no
 C23     C20        3.513(3)                     .       .                   no
 C24     N5         3.209(3)                     .       .                   no
 C25     C16        3.559(4)                     .       .                   no
 C27     N5         2.866(4)                     .       .                   no
 C27     C20        3.018(3)                     .       .                   no
 C27     C16        3.140(4)                     .       .                   no
 C27     O7         3.376(4)                     .     2_665                 no
 C27     C15        3.515(4)                     .       .                   no
 C28     O3         3.408(7)                     .       .                   no
 C28     O5         3.365(7)                     .     1_655                 no
 C29     O4         3.322(6)                     .     1_655                 no
 C1      H12B         3.0500                     .     2_655                 no
 C3      H13B         2.8400                     .     2_655                 no
 C4      H13B         2.7900                     .     2_655                 no
 C7      H29C         2.9700                     .     1_455                 no
 C8      H29C         3.0200                     .     1_455                 no
 C10     H14A         2.6500                     .       .                   no
 C10     H15B         2.6400                     .       .                   no
 C11     H15B         2.7600                     .       .                   no
 C12     H13A         2.8600                     .       .                   no
 C12     H12A         2.8500                     .     2_555                 no
 C12     H13B         2.8700                     .       .                   no
 C13     H12C         2.4200                     .       .                   no
 C14     H15A         2.9000                     .     2_665                 no
 C14     H10          2.5200                     .       .                   no
 C15     H15A         3.0800                     .     2_665                 no
 C15     H10          2.7700                     .       .                   no
 C16     H14B         2.9600                     .       .                   no
 C27     H13A         2.9200                     .     2_565                 no
 H5A     O1           2.4700                     .       .                   no
 H5B     O1           2.8300                     .       .                   no
 H5B     O2           2.6500                     .     2_656                 no
 H5B     N3           2.9000                     .     2_656                 no
 H5C     O2           2.3600                     .       .                   no
 H6O     S1          2.88(4)                     .     2_665                 no
 H6O     O7          1.69(4)                     .     2_665                 no
 H7      H23B         2.4500                     .     1_545                 no
 H10     C14          2.5200                     .       .                   no
 H10     C15          2.7700                     .       .                   no
 H10     H13C         2.2900                     .       .                   no
 H10     H14A         2.1000                     .       .                   no
 H10     O3           2.5900                     .     2_665                 no
 H10     H15B         2.3100                     .       .                   no
 H12A    H12A         2.2200                     .     2_555                 no
 H12A    C12          2.8500                     .     2_555                 no
 H12B    C1           3.0500                     .     2_655                 no
 H12B    O7           2.7000                     .     2_655                 no
 H12B    N4           2.8900                     .     2_655                 no
 H12C    H13B         2.2400                     .       .                   no
 H12C    C13          2.4200                     .       .                   no
 H12C    H13A         2.2200                     .       .                   no
 H13A    H12C         2.2200                     .       .                   no
 H13A    C12          2.8600                     .       .                   no
 H13A    O5           2.6700                     .     2_565                 no
 H13A    C27          2.9200                     .     2_565                 no
 H13B    C12          2.8700                     .       .                   no
 H13B    H12C         2.2400                     .       .                   no
 H13B    N3           2.9100                     .     2_655                 no
 H13B    C3           2.8400                     .     2_655                 no
 H13B    C4           2.7900                     .     2_655                 no
 H13C    H10          2.2900                     .       .                   no
 H13C    H28C         2.5900                     .     2_665                 no
 H14A    C10          2.6500                     .       .                   no
 H14A    H15A         2.5300                     .     2_665                 no
 H14A    O3           2.3100                     .     2_665                 no
 H14A    H10          2.1000                     .       .                   no
 H14B    N1           2.3100                     .       .                   no
 H14B    C16          2.9600                     .       .                   no
 H14B    O7           2.8400                     .       .                   no
 H14B    O3           2.8000                     .       .                   no
 H15A    O3           2.3900                     .       .                   no
 H15A    O3           2.8100                     .     2_665                 no
 H15A    C14          2.9000                     .     2_665                 no
 H15A    H15A         2.4400                     .     2_665                 no
 H15A    C15          3.0800                     .     2_665                 no
 H15A    H14A         2.5300                     .     2_665                 no
 H15B    O4           2.3600                     .       .                   no
 H15B    H10          2.3100                     .       .                   no
 H15B    C10          2.6400                     .       .                   no
 H15B    C11          2.7600                     .       .                   no
 H18A    H22B         2.5300                     .       .                   no
 H18A    N5           2.9100                     .       .                   no
 H18A    H21B         2.5400                     .       .                   no
 H18B    H22A         2.5500                     .       .                   no
 H18B    O1           2.8100                     .     2_666                 no
 H18B    H23A         2.5600                     .       .                   no
 H18B    H25B         2.5600                     .       .                   no
 H18B    H21C         2.5400                     .       .                   no
 H21A    H23B         2.5000                     .       .                   no
 H21A    O3           2.5700                     .       .                   no
 H21B    O3           2.8200                     .       .                   no
 H21B    H18A         2.5400                     .       .                   no
 H21C    H23A         2.4100                     .       .                   no
 H21C    O1           2.8200                     .     2_666                 no
 H21C    H18B         2.5400                     .       .                   no
 H22A    H25B         2.4700                     .       .                   no
 H22A    H18B         2.5500                     .       .                   no
 H22B    O2           2.7400                     .     2_656                 no
 H22B    O4           2.8400                     .       .                   no
 H22B    H18A         2.5300                     .       .                   no
 H22C    O4           2.5500                     .       .                   no
 H22C    H25A         2.4900                     .       .                   no
 H23A    H18B         2.5600                     .       .                   no
 H23A    H21C         2.4100                     .       .                   no
 H23A    O1           2.6000                     .     2_666                 no
 H23A    H26B         2.3700                     .       .                   no
 H23B    H7           2.4500                     .     1_565                 no
 H23B    O6           2.3800                     .       .                   no
 H23B    H21A         2.5000                     .       .                   no
 H25A    H22C         2.4900                     .       .                   no
 H25A    O5           2.4500                     .       .                   no
 H25A    H26C         2.6000                     .       .                   no
 H25B    H26B         2.3600                     .       .                   no
 H25B    H22A         2.4700                     .       .                   no
 H25B    H18B         2.5600                     .       .                   no
 H26A    O6           2.8200                     .       .                   no
 H26B    H23A         2.3700                     .       .                   no
 H26B    H25B         2.3600                     .       .                   no
 H26C    H25A         2.6000                     .       .                   no
 H28A    O5           2.5500                     .     1_655                 no
 H28B    H29A         2.3300                     .       .                   no
 H28C    O3           2.8200                     .       .                   no
 H28C    H13C         2.5900                     .     2_665                 no
 H29A    O1           2.6700                     .       .                   no
 H29A    H28B         2.3300                     .       .                   no
 H29B    O4           2.4200                     .     1_655                 no
 H29C    C7           2.9700                     .     1_655                 no
 H29C    C8           3.0200                     .     1_655                 no
 
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
_geom_hbond_publ_flag

O6      H6O     O7         0.87(4)    1.69(4)   2.553(3)     173(3)   2_665 yes
C5      H5C     O2          0.9800     2.3600   2.751(5)     103.00     .   yes
C10     H10     O3          0.9500     2.5900   3.520(3)     166.00   2_665 yes
C14     H14A    O3          0.9900     2.3100   3.149(3)     141.00   2_665 yes
C14     H14B    N1          0.9900     2.3100   2.732(3)     105.00     .   yes
C23     H23B    O6          0.9900     2.3800   2.780(4)     104.00     .   yes
C25     H25A    O5          0.9900     2.4500   2.826(3)     102.00     .   yes
C28     H28A    O5          0.9800     2.5500   3.365(7)     141.00   1_655 yes
C29     H29B    O4          0.9800     2.4200   3.322(6)     153.00   1_655 yes
 

 
#===END

