# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2014

# CIF-file generated for mono                   R = 0.08
 
#==============================================================================
data_global
#==============================================================================
 
# 0. AUDIT DETAILS
 
_audit_creation_date                 'Oct 16 04:32:45 2012'
_audit_creation_method               'PLATON <TABLE ACC> option'
_audit_update_record
;
2013-07-16 # Formatted by publCIF
;
 
#===============================================================================
 
# 1. SUBMISSION DETAILS
 
_publ_contact_author_name           # Name  of author for correspondence
;   Prof. Dr. A.L. Spek
;
_publ_contact_author_address        # Address of author for correspondence
;   Bijvoet Center for Biomolecular Research
    Crystal and Structural Chemistry
    Utrecht University
    Padualaan 8
    3584 CH Utrecht
    The Netherlands
;
_publ_contact_author_email           'a.l.spek@chem.uu.nl'
_publ_contact_author_fax             '+31 30 2533940'
_publ_contact_author_phone           '+31 30 2532538'
 
_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
;
Title (type here to add)
;
_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
;
   'Spek, Anthony L.'
;  # author related footnote
;
;   Bijvoet Center for Biomolecular Research
    Crystal and Structural Chemistry
    Utrecht University
    Padualaan 8
    3584 CH Utrecht
    The Netherlands
;
 
#===============================================================================
 
# 4. TEXT
 
_publ_section_synopsis
.
_publ_section_abstract
;
(type here to add abstract)
;

 
# Insert blank lines between paragraphs
 
_publ_section_comment
;
(type here to add)
;
_publ_section_exptl_prep
;
(type here to add preparation details)
;

_publ_section_exptl_refinement
;
refinement data Due to the extensive disorder associated with the n-decyl side
chain, refinements of two of the carbon atoms namely C21 and C22 have been
restricted to the isotropic level. Even for the low temperature data obtained
at 90 K, the side chain disorder remains, indicating that the disorder is
static in nature.
;
 
# Insert blank lines between references
 
_publ_section_references
;
Allen, F. H. (2002). Acta Cryst. B58, 380--388.

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.

Beurskens, P. T., Beurskens, G., de Gelder, R., García-Granda, S., Gould, R.
O., Israel, R. & Smits, J. M. M. (1999). The DIRDIF99 Program System,
Technical Report of the Crystallography Laboratory, University of Nijmegen,
The Netherlands.

Boer, J. L. de & Duisenberg, A. J. M. (1984). Acta Cryst. A40 C-410.

Boeyens, J. C. A. (1978). J.Cryst.Mol.Struct. 8, 317-320.

Cremer, D. & Pople, J. A. (1975). J. Am. Chem. Soc. 97,
1354--1358.

Duisenberg, A. J. M. (1992). J. Appl. Cryst. 25, 92--96.

Duisenberg, A. J. M., Kroon-Batenburg, L. M. J. & Schreurs, A. M. M. (2003).
J. Appl. Cryst. 36, 220--229.

Enraf-Nonius (1989). CAD-4 Software. Version 5. Enraf-Nonius, Delft, The
Netherlands.

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

Hooft, R. W. W. (1998). Collect Software, Nonius B.V., Delft, The Netherlands.

LePage, Y. (1987). J. Appl. Cryst. 20, 264--269.

Mackay, A. L. (1984). Acta Cryst. A40, 165--166.

Meulenaer, J. de & Tompa, H. (1965). Acta Cryst. 19, 1014--1018.

North, A. C. T., Phillips, D. C. & Mathews, F. S. (1968). Acta Cryst.
A24, 351--359.

Otwinowski, Z. & Minor, W. (1997). Methods in Enzymology, Vol. 276,
Macromolecular Crystallography, Part A, edited by C.W. Carter & R.M. Sweet,
pp. 307-326. London: Academic Press.

Sheldrick, G. M. (1986). SHELXS86. University of Göttingen, Germany.

Sheldrick, G. M. (1993). SHELXL93. University of Göttingen, Germany.

Sheldrick, G. M. (1997). SHELXS97. University of Göttingen, Germany.

Sheldrick, G. M. (1997). SHELXL97. University of Göttingen, Germany.

Sluis, P. van der & Spek, A. L. (1990). Acta Cryst. A46,
194--201.

Spek, A. L. (1987). Acta Cryst. C43, 1233--1235.

Spek, A. L. (1988). J. Appl. Cryst. 21, 578--579.

Spek, A. L. (1994). Am. Crystallogr. Assoc.-Abstracts, 22, 66--?.

Spek, A. L. (1997). HELENA, Program for Datareduction, Utrecht
University, The Netherlands.

Spek, A. L. (2003). J. Appl. Cryst. 36, 7--13.

Wilson, A. J. C. (1992). International Tables for Crystallography, Volume C,
Kluwer Academic Publishers, Dordrecht, The Netherlands.
;
_publ_section_acknowledgements
;
This work was supported in part (ALS) by the Council for the Chemical Sciences
of the Netherlands Organization for Scientific Research (CW-NWO).
;
_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_mono
 
#===============================================================================
 
# 5. CHEMICAL DATA
 
_chemical_name_systematic
;
;
_chemical_name_common                ?
_chemical_melting_point              ?
_chemical_formula_moiety
'C48 H51 N4 O4 S2'
# Ex: 'C12 H16 N2 O6, H2 O' and '(Cd 2+)3, (C6 N6 Cr 3-)2, 2(H2 O)'
_chemical_formula_structural         'C48 H51 N4 O4 S2'
_chemical_formula_sum
'C48 H51 N4 O4 S2'
_chemical_formula_iupac              ?
_chemical_formula_weight                812.07
_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    0.1246    0.1234
 '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'
 N   N    0.0061    0.0033
 '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    0.0033    0.0016
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 
#===============================================================================
 
# 6. CRYSTAL DATA
 
_symmetry_cell_setting               orthorhombic
_symmetry_space_group_name_Hall      'A 2 -2ac'
_symmetry_space_group_name_H-M       'A b a 2'
_symmetry_Int_Tables_number                 41
 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
   1 x,y,z
   2 -x,-y,z
   3 1/2-x,y,1/2+z
   4 1/2+x,-y,1/2+z
   5 x,1/2+y,1/2+z
   6 -x,1/2-y,1/2+z
   7 1/2-x,1/2+y,z
   8 1/2+x,1/2-y,z
 
_cell_length_a                          14.8343(5)
_cell_length_b                           44.690(2)
_cell_length_c                           7.3614(3)
_cell_angle_alpha                               90
_cell_angle_beta                                90
_cell_angle_gamma                               90
_cell_volume                             4880.2(3)
_cell_formula_units_Z                    4
_cell_measurement_temperature          100(2)
_cell_measurement_reflns_used   2990
_cell_measurement_theta_min     2.6541
_cell_measurement_theta_max     27.4237
_cell_special_details
;
 
;
 
_exptl_crystal_description          'needle'
_exptl_crystal_colour               'colourless'
 
_exptl_crystal_size_max              0.35
_exptl_crystal_size_mid              0.26
_exptl_crystal_size_min              0.21
_exptl_crystal_size_rad              ?
_exptl_crystal_density_meas          ?
_exptl_crystal_density_diffrn            1.105
_exptl_crystal_density_method       'Not Measured'
_exptl_crystal_F_000                      1724
_exptl_absorpt_coefficient_mu            0.152
_exptl_crystal_density_meas_temp     ?
 
# Permitted for _exptl_absorpt_correction_type :
# 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,
# sphere         'spherical'
#                Example: PLATON/ABSS
_exptl_absorpt_correction_type      multi-scan
# Example: '(North et al., 1968)'
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min                   0.954
_exptl_absorpt_correction_T_max                   0.969
 
#===============================================================================
 
# 7. EXPERIMENTAL DATA
 
_exptl_special_details
;
;
_diffrn_ambient_temperature            100(2)
_diffrn_radiation_wavelength           0.71073
_diffrn_radiation_probe              x-ray
_diffrn_radiation_type               'MoK\a'
_diffrn_radiation_source 'Mova (Mo) X-ray Source'
_diffrn_radiation_monochromator 'mirror'
_diffrn_measurement_device_type 'Xcalibur, Eos, Nova'
_diffrn_detector_area_resol_mean 16.0839
_diffrn_measurement_method 'ω scans'
 
# number of measured reflections (redundant set)
_diffrn_reflns_number                12948
_diffrn_reflns_av_R_equivalents       0.0592
_diffrn_reflns_av_sigmaI/netI         0.0680
_diffrn_reflns_limit_h_min             -17
_diffrn_reflns_limit_h_max              16
_diffrn_reflns_limit_k_min             -52
_diffrn_reflns_limit_k_max              52
_diffrn_reflns_limit_l_min              -8
_diffrn_reflns_limit_l_max               8
_diffrn_reflns_theta_min              2.73
_diffrn_reflns_theta_max             25.00
_diffrn_reflns_theta_full            25.00
_diffrn_measured_fraction_theta_max  0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_reduction_process
;
;
 
# number of unique reflections
_reflns_number_total                    4301
# number of observed reflections (> n sig(I))
_reflns_number_gt                       3338
_reflns_threshold_expression         I>2σ(I)
 
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_structure_solution        'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement      'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics        ?
_computing_publication_material      'PLATON (Spek, 2003)'
 
#===============================================================================
 
# 8. REFINEMENT DATA
 
_refine_special_details
;
 Refinement on F² for ALL reflections except those
 flagged by the user for potential systematic errors.
 Weighted R-factors wR and all goodnesses of fit S
 are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The
 observed criterion of F² > 2sigma(F²) is used only
 for calculating -R-factor-obs 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)+(0.1797P)²+0.1631P] 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
 'Flack H.D. (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack              0.00(19)
 
# Permitted for _chemical_absolute_configuration:
# Absolute configuration details
# rm   = Det. by chiral ref. mol. with known abs.conf
# ad   = Det. by anomalous dispersion
# rmad = Det. by 'rm' and 'ad'
# syn  = Det. with reference to synthesis
# unk  = Unknown/Arbitrary
_chemical_absolute_configuration     ?
 
_refine_ls_number_reflns                  4251
_refine_ls_number_parameters               282
_refine_ls_number_restraints                 2
_refine_ls_number_constraints        ?
_refine_ls_R_factor_all                 0.1039
_refine_ls_R_factor_gt                  0.0844
_refine_ls_wR_factor_ref                0.2599
_refine_ls_wR_factor_gt                 0.2355
_refine_ls_goodness_of_fit_ref           1.064
_refine_ls_restrained_S_all              1.064
_refine_ls_shift/su_max                  0.297
_refine_ls_shift/su_mean                 0.015
_refine_diff_density_max                 1.200
_refine_diff_density_min                -0.467
_refine_diff_density_rms                 0.109
 
#===============================================================================
 
# 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
S1 S Uani 0.41880(9) 0.12022(3) 0.2530(2) 1.000 0.0365(4) . .
O1 O Uani 0.6913(2) 0.17427(8) 0.0372(5) 1.000 0.0303(10) . .
O2 O Uani 0.4494(2) 0.35308(8) 0.1684(6) 1.000 0.0334(11) . .
N1 N Uani 0.5472(3) 0.16676(9) 0.1535(6) 1.000 0.0249(11) . .
N2 N Uani 0.7270(2) 0.24887(9) -0.0568(6) 1.000 0.0277(12) . .
C1 C Uani 0.3163(4) 0.11181(14) 0.3456(8) 1.000 0.0377(17) . .
C2 C Uani 0.2695(4) 0.13649(13) 0.3910(7) 1.000 0.0350(17) . .
C3 C Uani 0.3136(3) 0.16441(10) 0.3500(6) 1.000 0.0207(12) . .
C4 C Uani 0.4007(3) 0.15761(11) 0.2706(7) 1.000 0.0253(14) . .
C5 C Uani 0.4701(3) 0.17875(11) 0.2122(6) 1.000 0.0260(16) . .
C6 C Uani 0.4541(3) 0.20945(11) 0.2163(6) 1.000 0.0237(16) . .
C7 C Uani 0.5226(3) 0.22939(11) 0.1569(6) 1.000 0.0250(14) . .
C8 C Uani 0.6028(3) 0.21669(11) 0.0932(7) 1.000 0.0247(16) . .
C9 C Uani 0.6106(3) 0.18534(11) 0.0967(7) 1.000 0.0267(16) . .
C10 C Uani 0.7028(3) 0.14248(11) 0.0447(8) 1.000 0.0343(16) . .
C11 C Uani 0.6731(3) 0.23446(11) 0.0136(7) 1.000 0.0267(16) . .
C12 C Uani 0.5069(3) 0.26194(10) 0.1618(6) 1.000 0.0207(14) . .
C13 C Uani 0.4235(3) 0.27352(11) 0.1064(7) 1.000 0.0237(14) . .
C14 C Uani 0.4072(3) 0.30356(11) 0.1116(7) 1.000 0.0260(16) . .
C15 C Uani 0.4727(3) 0.32336(10) 0.1719(7) 1.000 0.0250(16) . .
C16 C Uani 0.5566(3) 0.31250(11) 0.2285(7) 1.000 0.0257(16) . .
C17 C Uani 0.5729(3) 0.28183(10) 0.2222(7) 1.000 0.0240(16) . .
C18 C Uani 0.5140(4) 0.37438(11) 0.2377(9) 1.000 0.0373(17) . .
C19 C Uani 0.4764(5) 0.40457(13) 0.2115(10) 1.000 0.058(2) . .
C20 C Uani 0.5352(10) 0.42843(19) 0.2998(15) 1.000 0.115(6) . .
C21 C Uiso 0.5986(11) 0.4386(3) 0.213(3) 1.000 0.154(6) . .
C22 C Uiso 0.6520(14) 0.4640(4) 0.302(3) 0.500 0.085(5) . .
C23 C Uani 0.7377(13) 0.4718(4) 0.239(9) 0.500 0.26(3) . .
C24 C Uani 0.7811(19) 0.5029(5) 0.291(4) 0.500 0.160(16) . .
C25 C Uani 0.8780(17) 0.5127(5) 0.227(6) 0.500 0.157(16) . .
C26 C Uani 0.906(2) 0.5417(5) 0.269(5) 0.500 0.160(16) . .
C27 C Uani 0.8441(15) 0.5684(4) 0.228(3) 0.500 0.119(9) . .
H1 H Uiso 0.29530 0.09240 0.36270 1.000 0.0450 calc R
H2 H Uiso 0.21290 0.13560 0.44490 1.000 0.0420 calc R
H3 H Uiso 0.29030 0.18340 0.37070 1.000 0.0240 calc R
H6 H Uiso 0.39920 0.21680 0.25740 1.000 0.0280 calc R
H10A H Uiso 0.76320 0.13740 0.00890 1.000 0.0510 calc R
H10B H Uiso 0.69230 0.13560 0.16650 1.000 0.0510 calc R
H10C H Uiso 0.66070 0.13310 -0.03620 1.000 0.0510 calc R
H13 H Uiso 0.37880 0.26060 0.06570 1.000 0.0280 calc R
H14 H Uiso 0.35150 0.31080 0.07410 1.000 0.0320 calc R
H16 H Uiso 0.60080 0.32560 0.26970 1.000 0.0310 calc R
H17 H Uiso 0.62870 0.27450 0.25880 1.000 0.0280 calc R
H18A H Uiso 0.57060 0.37250 0.17300 1.000 0.0440 calc R
H18B H Uiso 0.52490 0.37070 0.36570 1.000 0.0440 calc R
H19A H Uiso 0.41640 0.40540 0.26360 1.000 0.0690 calc R
H19B H Uiso 0.47130 0.40870 0.08250 1.000 0.0690 calc R
H20A H Uiso 0.55920 0.42010 0.41150 1.000 0.1380 calc R
H20B H Uiso 0.49640 0.44500 0.33340 1.000 0.1380 calc R
H21A H Uiso 0.64000 0.42240 0.18640 1.000 0.1840 calc R
H21B H Uiso 0.57560 0.44580 0.09730 1.000 0.1840 calc R
H22A H Uiso 0.65830 0.45900 0.42980 0.500 0.1020 calc .
H22B H Uiso 0.61490 0.48190 0.29610 0.500 0.1020 calc .
H23A H Uiso 0.77900 0.45640 0.27830 0.500 0.3070 calc .
H23B H Uiso 0.73570 0.47090 0.10710 0.500 0.3070 calc .
H24A H Uiso 0.73970 0.51820 0.24960 0.500 0.1930 calc .
H24B H Uiso 0.78120 0.50380 0.42290 0.500 0.1930 calc .
H25A H Uiso 0.88090 0.51030 0.09640 0.500 0.1870 calc .
H25B H Uiso 0.92120 0.49890 0.27940 0.500 0.1870 calc .
H26A H Uiso 0.96250 0.54510 0.20450 0.500 0.1930 calc .
H26B H Uiso 0.92020 0.54220 0.39750 0.500 0.1930 calc .
H27A H Uiso 0.82800 0.56830 0.10200 0.500 0.1790 calc .
H27B H Uiso 0.79060 0.56680 0.30100 0.500 0.1790 calc .
H27C H Uiso 0.87490 0.58670 0.25660 0.500 0.1790 calc .
 
 
#===============================================================================
 
# 10. MOLECULAR GEOMETRY
 
_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      C1         1.708(6)                     .       .                   yes
 S1      C4         1.697(5)                     .       .                   yes
 O1      C9         1.367(6)                     .       .                   yes
 O1      C10        1.432(6)                     .       .                   yes
 O2      C15        1.373(6)                     .       .                   yes
 O2      C18        1.444(7)                     .       .                   yes
 N1      C5         1.335(6)                     .       .                   yes
 N1      C9         1.322(6)                     .       .                   yes
 N2      C11        1.150(6)                     .       .                   yes
 C1      C2         1.345(8)                     .       .                   no
 C2      C3         1.441(7)                     .       .                   no
 C3      C4         1.450(6)                     .       .                   no
 C4      C5         1.462(7)                     .       .                   no
 C5      C6         1.393(7)                     .       .                   no
 C6      C7         1.421(7)                     .       .                   no
 C7      C8         1.399(6)                     .       .                   no
 C7      C12        1.474(7)                     .       .                   no
 C8      C9         1.406(7)                     .       .                   no
 C8      C11        1.436(7)                     .       .                   no
 C12     C13        1.402(6)                     .       .                   no
 C12     C17        1.395(6)                     .       .                   no
 C13     C14        1.365(7)                     .       .                   no
 C14     C15        1.387(7)                     .       .                   no
 C15     C16        1.399(6)                     .       .                   no
 C16     C17        1.393(7)                     .       .                   no
 C18     C19        1.473(8)                     .       .                   no
 C19     C20       1.523(13)                     .       .                   no
 C20     C21         1.23(2)                     .       .                   no
 C21     C22         1.53(3)                     .       .                   no
 C22     C23         1.40(3)                     .       .                   no
 C23     C24         1.58(3)                     .       .                   no
 C24     C25         1.58(4)                     .       .                   no
 C25     C26         1.40(3)                     .       .                   no
 C26     C27         1.54(3)                     .       .                   no
 C1      H1           0.9300                     .       .                   no
 C2      H2           0.9300                     .       .                   no
 C3      H3           0.9300                     .       .                   no
 C6      H6           0.9300                     .       .                   no
 C10     H10A         0.9600                     .       .                   no
 C10     H10B         0.9600                     .       .                   no
 C10     H10C         0.9600                     .       .                   no
 C13     H13          0.9300                     .       .                   no
 C14     H14          0.9300                     .       .                   no
 C16     H16          0.9300                     .       .                   no
 C17     H17          0.9300                     .       .                   no
 C18     H18A         0.9700                     .       .                   no
 C18     H18B         0.9700                     .       .                   no
 C19     H19A         0.9700                     .       .                   no
 C19     H19B         0.9700                     .       .                   no
 C20     H20A         0.9700                     .       .                   no
 C20     H20B         0.9700                     .       .                   no
 C21     H21A         0.9700                     .       .                   no
 C21     H21B         0.9700                     .       .                   no
 C22     H22A         0.9700                     .       .                   no
 C22     H22B         0.9700                     .       .                   no
 C23     H23A         0.9700                     .       .                   no
 C23     H23B         0.9700                     .       .                   no
 C24     H24A         0.9700                     .       .                   no
 C24     H24B         0.9700                     .       .                   no
 C25     H25A         0.9700                     .       .                   no
 C25     H25B         0.9700                     .       .                   no
 C26     H26A         0.9800                     .       .                   no
 C26     H26B         0.9700                     .       .                   no
 C27     H27A         0.9600                     .       .                   no
 C27     H27B         0.9600                     .       .                   no
 C27     H27C         0.9600                     .       .                   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
 C1      S1      C4          92.6(3)             .       .       .           yes
 C9      O1      C10        116.8(4)             .       .       .           yes
 C15     O2      C18        117.7(4)             .       .       .           yes
 C5      N1      C9         117.4(4)             .       .       .           yes
 S1      C1      C2         112.2(5)             .       .       .           yes
 C1      C2      C3         115.1(5)             .       .       .           no
 C2      C3      C4         107.9(4)             .       .       .           no
 S1      C4      C3         112.2(3)             .       .       .           yes
 S1      C4      C5         120.2(3)             .       .       .           yes
 C3      C4      C5         127.6(4)             .       .       .           no
 N1      C5      C4         116.1(4)             .       .       .           yes
 N1      C5      C6         123.3(4)             .       .       .           yes
 C4      C5      C6         120.7(4)             .       .       .           no
 C5      C6      C7         119.3(4)             .       .       .           no
 C6      C7      C8         117.2(4)             .       .       .           no
 C6      C7      C12        119.9(4)             .       .       .           no
 C8      C7      C12        122.9(4)             .       .       .           no
 C7      C8      C9         117.9(4)             .       .       .           no
 C7      C8      C11        122.0(4)             .       .       .           no
 C9      C8      C11        119.9(4)             .       .       .           no
 O1      C9      N1         119.8(4)             .       .       .           yes
 O1      C9      C8         115.3(4)             .       .       .           yes
 N1      C9      C8         125.0(4)             .       .       .           yes
 N2      C11     C8         177.0(5)             .       .       .           yes
 C7      C12     C13        119.8(4)             .       .       .           no
 C7      C12     C17        121.7(4)             .       .       .           no
 C13     C12     C17        118.5(4)             .       .       .           no
 C12     C13     C14        120.8(4)             .       .       .           no
 C13     C14     C15        120.8(4)             .       .       .           no
 O2      C15     C14        115.8(4)             .       .       .           yes
 O2      C15     C16        124.4(4)             .       .       .           yes
 C14     C15     C16        119.8(4)             .       .       .           no
 C15     C16     C17        119.1(4)             .       .       .           no
 C12     C17     C16        121.1(4)             .       .       .           no
 O2      C18     C19        107.8(5)             .       .       .           yes
 C18     C19     C20        111.6(7)             .       .       .           no
 C19     C20     C21       118.5(12)             .       .       .           no
 C20     C21     C22       116.7(18)             .       .       .           no
 C21     C22     C23          121(3)             .       .       .           no
 C22     C23     C24          121(3)             .       .       .           no
 C23     C24     C25          123(2)             .       .       .           no
 C24     C25     C26          118(3)             .       .       .           no
 C25     C26     C27          120(3)             .       .       .           no
 S1      C1      H1           124.00             .       .       .           no
 C2      C1      H1           124.00             .       .       .           no
 C1      C2      H2           122.00             .       .       .           no
 C3      C2      H2           122.00             .       .       .           no
 C2      C3      H3           126.00             .       .       .           no
 C4      C3      H3           126.00             .       .       .           no
 C5      C6      H6           120.00             .       .       .           no
 C7      C6      H6           120.00             .       .       .           no
 O1      C10     H10A         110.00             .       .       .           no
 O1      C10     H10B         110.00             .       .       .           no
 O1      C10     H10C         109.00             .       .       .           no
 H10A    C10     H10B         109.00             .       .       .           no
 H10A    C10     H10C         109.00             .       .       .           no
 H10B    C10     H10C         110.00             .       .       .           no
 C12     C13     H13          120.00             .       .       .           no
 C14     C13     H13          120.00             .       .       .           no
 C13     C14     H14          119.00             .       .       .           no
 C15     C14     H14          120.00             .       .       .           no
 C15     C16     H16          120.00             .       .       .           no
 C17     C16     H16          121.00             .       .       .           no
 C12     C17     H17          120.00             .       .       .           no
 C16     C17     H17          119.00             .       .       .           no
 O2      C18     H18A         110.00             .       .       .           no
 O2      C18     H18B         110.00             .       .       .           no
 C19     C18     H18A         110.00             .       .       .           no
 C19     C18     H18B         110.00             .       .       .           no
 H18A    C18     H18B         109.00             .       .       .           no
 C18     C19     H19A         109.00             .       .       .           no
 C18     C19     H19B         109.00             .       .       .           no
 C20     C19     H19A         109.00             .       .       .           no
 C20     C19     H19B         109.00             .       .       .           no
 H19A    C19     H19B         108.00             .       .       .           no
 C19     C20     H20A         108.00             .       .       .           no
 C19     C20     H20B         108.00             .       .       .           no
 C21     C20     H20A         108.00             .       .       .           no
 C21     C20     H20B         108.00             .       .       .           no
 H20A    C20     H20B         107.00             .       .       .           no
 C20     C21     H21A         108.00             .       .       .           no
 C20     C21     H21B         108.00             .       .       .           no
 C22     C21     H21A         108.00             .       .       .           no
 C22     C21     H21B         108.00             .       .       .           no
 H21A    C21     H21B         107.00             .       .       .           no
 C21     C22     H22A         107.00             .       .       .           no
 C21     C22     H22B         107.00             .       .       .           no
 C23     C22     H22A         107.00             .       .       .           no
 C23     C22     H22B         107.00             .       .       .           no
 H22A    C22     H22B         107.00             .       .       .           no
 C22     C23     H23A         107.00             .       .       .           no
 C22     C23     H23B         107.00             .       .       .           no
 C24     C23     H23A         107.00             .       .       .           no
 C24     C23     H23B         107.00             .       .       .           no
 H23A    C23     H23B         107.00             .       .       .           no
 C23     C24     H24A         107.00             .       .       .           no
 C23     C24     H24B         106.00             .       .       .           no
 C25     C24     H24A         107.00             .       .       .           no
 C25     C24     H24B         107.00             .       .       .           no
 H24A    C24     H24B         107.00             .       .       .           no
 C24     C25     H25A         108.00             .       .       .           no
 C24     C25     H25B         108.00             .       .       .           no
 C26     C25     H25A         108.00             .       .       .           no
 C26     C25     H25B         108.00             .       .       .           no
 H25A    C25     H25B         107.00             .       .       .           no
 C25     C26     H26A         107.00             .       .       .           no
 C25     C26     H26B         108.00             .       .       .           no
 C27     C26     H26A         107.00             .       .       .           no
 C27     C26     H26B         108.00             .       .       .           no
 H26A    C26     H26B         107.00             .       .       .           no
 C26     C27     H27A         110.00             .       .       .           no
 C26     C27     H27B         109.00             .       .       .           no
 C26     C27     H27C         110.00             .       .       .           no
 H27A    C27     H27B         110.00             .       .       .           no
 H27A    C27     H27C         110.00             .       .       .           no
 H27B    C27     H27C         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
 C4      S1      C1      C2          -0.7(5)     .       .       .       .   no
 C1      S1      C4      C3           0.1(4)     .       .       .       .   no
 C1      S1      C4      C5         178.8(4)     .       .       .       .   no
 C10     O1      C9      N1          -1.5(7)     .       .       .       .   no
 C10     O1      C9      C8         177.9(4)     .       .       .       .   no
 C18     O2      C15     C14        177.3(5)     .       .       .       .   no
 C18     O2      C15     C16         -3.8(8)     .       .       .       .   no
 C15     O2      C18     C19        177.2(5)     .       .       .       .   no
 C9      N1      C5      C4         178.8(4)     .       .       .       .   no
 C9      N1      C5      C6          -0.1(7)     .       .       .       .   no
 C5      N1      C9      O1         179.2(4)     .       .       .       .   no
 C5      N1      C9      C8          -0.1(8)     .       .       .       .   no
 S1      C1      C2      C3           1.1(6)     .       .       .       .   no
 C1      C2      C3      C4          -1.0(6)     .       .       .       .   no
 C2      C3      C4      S1           0.5(5)     .       .       .       .   no
 C2      C3      C4      C5        -178.2(5)     .       .       .       .   no
 S1      C4      C5      N1          -2.6(6)     .       .       .       .   no
 S1      C4      C5      C6         176.3(4)     .       .       .       .   no
 C3      C4      C5      N1         175.9(5)     .       .       .       .   no
 C3      C4      C5      C6          -5.1(8)     .       .       .       .   no
 N1      C5      C6      C7          -0.5(7)     .       .       .       .   no
 C4      C5      C6      C7        -179.4(4)     .       .       .       .   no
 C5      C6      C7      C8           1.3(6)     .       .       .       .   no
 C5      C6      C7      C12       -179.5(4)     .       .       .       .   no
 C6      C7      C8      C9          -1.5(7)     .       .       .       .   no
 C6      C7      C8      C11        173.9(4)     .       .       .       .   no
 C12     C7      C8      C9         179.3(4)     .       .       .       .   no
 C12     C7      C8      C11         -5.3(7)     .       .       .       .   no
 C6      C7      C12     C13        -42.1(6)     .       .       .       .   no
 C6      C7      C12     C17        137.3(5)     .       .       .       .   no
 C8      C7      C12     C13        137.0(5)     .       .       .       .   no
 C8      C7      C12     C17        -43.6(7)     .       .       .       .   no
 C7      C8      C9      O1        -178.4(4)     .       .       .       .   no
 C7      C8      C9      N1           1.0(8)     .       .       .       .   no
 C11     C8      C9      O1           6.1(7)     .       .       .       .   no
 C11     C8      C9      N1        -174.5(5)     .       .       .       .   no
 C7      C12     C13     C14        179.3(4)     .       .       .       .   no
 C17     C12     C13     C14         -0.1(7)     .       .       .       .   no
 C7      C12     C17     C16       -179.1(4)     .       .       .       .   no
 C13     C12     C17     C16          0.3(7)     .       .       .       .   no
 C12     C13     C14     C15          0.0(8)     .       .       .       .   no
 C13     C14     C15     O2         179.0(5)     .       .       .       .   no
 C13     C14     C15     C16         -0.1(8)     .       .       .       .   no
 O2      C15     C16     C17       -178.6(5)     .       .       .       .   no
 C14     C15     C16     C17          0.3(8)     .       .       .       .   no
 C15     C16     C17     C12         -0.4(7)     .       .       .       .   no
 O2      C18     C19     C20        173.6(7)     .       .       .       .   no
 C18     C19     C20     C21        85.9(13)     .       .       .       .   no
 C19     C20     C21     C22       176.0(12)     .       .       .       .   no
 C20     C21     C22     C23          163(3)     .       .       .       .   no
 C21     C22     C23     C24          163(3)     .       .       .       .   no
 C22     C23     C24     C25          179(4)     .       .       .       .   no
 C23     C24     C25     C26          175(4)     .       .       .       .   no
 C24     C25     C26     C27          -49(5)     .       .       .       .   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      N1         2.914(4)                     .       .                   no
 S1      H2           3.0700                     .     3_554                 no
 S1      H18A         3.1100                     .     6_655                 no
 S1      H18B         3.0000                     .     6_654                 no
 S1      H19B         3.2000                     .     6_655                 no
 S1      H20A         3.1100                     .     6_654                 no
 O1      C14        3.397(5)                     .     8_555                 no
 O1      H14          2.4800                     .     8_555                 no
 O2      H10C         2.7900                     .     6_655                 no
 N1      S1         2.914(4)                     .       .                   no
 N2      C17        3.408(6)                     .       .                   no
 N2      C13        3.308(6)                     .     8_555                 no
 N1      H10C         2.6500                     .       .                   no
 N1      H18B         2.9000                     .     6_654                 no
 N1      H10B         2.5700                     .       .                   no
 N2      H17          2.7800                     .     3_654                 no
 N2      H6           2.7800                     .     6_654                 no
 N2      H13          2.4600                     .     8_555                 no
 C3      C16        3.541(7)                     .     6_655                 no
 C5      C14        3.547(7)                     .     6_655                 no
 C5      C15        3.490(7)                     .     6_655                 no
 C6      C13        3.482(7)                     .     6_655                 no
 C6      C12        3.567(6)                     .     6_655                 no
 C7      C13        3.407(7)                     .     6_655                 no
 C7      C17        3.535(7)                     .     6_654                 no
 C9      C15        3.385(7)                     .     6_654                 no
 C11     C17        3.008(7)                     .       .                   no
 C11     C13        3.342(7)                     .     6_654                 no
 C12     C6         3.567(6)                     .     6_654                 no
 C13     C6         3.482(7)                     .     6_654                 no
 C13     C11        3.342(7)                     .     6_655                 no
 C13     N2         3.308(6)                     .     8_455                 no
 C13     C7         3.407(7)                     .     6_654                 no
 C14     O1         3.397(5)                     .     8_455                 no
 C14     C5         3.547(7)                     .     6_654                 no
 C15     C5         3.490(7)                     .     6_654                 no
 C15     C9         3.385(7)                     .     6_655                 no
 C16     C3         3.541(7)                     .     6_654                 no
 C17     C7         3.535(7)                     .     6_655                 no
 C17     C11        3.008(7)                     .       .                   no
 C17     N2         3.408(6)                     .       .                   no
 C1      H21A         3.0100                     .     6_655                 no
 C1      H18A         3.0200                     .     6_655                 no
 C3      H6           2.7500                     .       .                   no
 C4      H2           3.0900                     .     3_554                 no
 C6      H3           2.9200                     .       .                   no
 C6      H13          2.7800                     .       .                   no
 C8      H17          2.8800                     .       .                   no
 C10     H14          3.0500                     .     8_555                 no
 C11     H6           3.0700                     .     6_654                 no
 C11     H13          3.0800                     .     8_555                 no
 C11     H17          2.6300                     .       .                   no
 C13     H6           2.7900                     .       .                   no
 C16     H18A         2.7200                     .       .                   no
 C16     H18B         2.8300                     .       .                   no
 C18     H16          2.5400                     .       .                   no
 C18     H21A         2.8700                     .       .                   no
 C18     H10C         3.1000                     .     6_655                 no
 C21     H18A         3.0000                     .       .                   no
 C24     H27B         2.8600                     .       .                   no
 C27     H24A         2.7300                     .       .                   no
 C27     H10B         3.0800                     .     7_655                 no
 H1      H23A         2.2800                     .     8_455                 no
 H2      S1           3.0700                     .     3_555                 no
 H2      C4           3.0900                     .     3_555                 no
 H3      C6           2.9200                     .       .                   no
 H3      H6           2.3500                     .       .                   no
 H6      C3           2.7500                     .       .                   no
 H6      C13          2.7900                     .       .                   no
 H6      H3           2.3500                     .       .                   no
 H6      H13          2.4300                     .       .                   no
 H6      N2           2.7800                     .     6_655                 no
 H6      C11          3.0700                     .     6_655                 no
 H10B    N1           2.5700                     .       .                   no
 H10B    C27          3.0800                     .     7_645                 no
 H10B    H27C         2.4900                     .     7_645                 no
 H10C    N1           2.6500                     .       .                   no
 H10C    O2           2.7900                     .     6_654                 no
 H10C    C18          3.1000                     .     6_654                 no
 H10C    H19A         2.5400                     .     6_654                 no
 H13     C6           2.7800                     .       .                   no
 H13     H6           2.4300                     .       .                   no
 H13     N2           2.4600                     .     8_455                 no
 H13     C11          3.0800                     .     8_455                 no
 H14     O1           2.4800                     .     8_455                 no
 H14     C10          3.0500                     .     8_455                 no
 H16     C18          2.5400                     .       .                   no
 H16     H18A         2.2600                     .       .                   no
 H16     H18B         2.4100                     .       .                   no
 H17     C8           2.8800                     .       .                   no
 H17     C11          2.6300                     .       .                   no
 H17     N2           2.7800                     .     3_655                 no
 H18A    C16          2.7200                     .       .                   no
 H18A    C21          3.0000                     .       .                   no
 H18A    H16          2.2600                     .       .                   no
 H18A    H21A         2.4600                     .       .                   no
 H18A    S1           3.1100                     .     6_654                 no
 H18A    C1           3.0200                     .     6_654                 no
 H18B    C16          2.8300                     .       .                   no
 H18B    H16          2.4100                     .       .                   no
 H18B    H20A         2.2900                     .       .                   no
 H18B    S1           3.0000                     .     6_655                 no
 H18B    N1           2.9000                     .     6_655                 no
 H19A    H10C         2.5400                     .     6_655                 no
 H19B    H21B         2.2700                     .       .                   no
 H19B    S1           3.2000                     .     6_654                 no
 H20A    H18B         2.2900                     .       .                   no
 H20A    H22A         2.2800                     .       .                   no
 H20A    S1           3.1100                     .     6_655                 no
 H20B    H22A         2.5800                     .       .                   no
 H20B    H22B         2.4300                     .       .                   no
 H21A    C18          2.8700                     .       .                   no
 H21A    H18A         2.4600                     .       .                   no
 H21A    C1           3.0100                     .     6_654                 no
 H21B    H19B         2.2700                     .       .                   no
 H22A    H20A         2.2800                     .       .                   no
 H22A    H20B         2.5800                     .       .                   no
 H22B    H20B         2.4300                     .       .                   no
 H22B    H24A         2.4900                     .       .                   no
 H23A    H1           2.2800                     .     8_555                 no
 H24A    C27          2.7300                     .       .                   no
 H24A    H22B         2.4900                     .       .                   no
 H24A    H27B         2.3300                     .       .                   no
 H27B    C24          2.8600                     .       .                   no
 H27B    H24A         2.3300                     .       .                   no
 H27C    H10B         2.4900                     .     7_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
#
#D   H   A   D - H  H...A   D...A    D - H...A  symm(A)
#
C13     H13     N2          0.9300     2.4600   3.308(6)     151.00   8_455 yes
C14     H14     O1          0.9300     2.4800   3.397(5)     168.00   8_455 yes
 
# Loop Mechanism for Extra Tables(s)
 
#loop_
#_publ_manuscript_incl_extra_item
#'_geom_extra_tableA_col_1'
#'_geom_extra_tableA_col_2'
#'_geom_extra_tableA_col_3'
#'_geom_extra_table_head_A'
#'_geom_table_footnote_A'
#'_geom_extra_tableB_col_1'
#'_geom_extra_tableB_col_2'
#'_geom_extra_tableB_col_3'
#'_geom_extra_table_head_B'
#'_geom_table_footnote_B'
 
 
#
#loop_
#_geom_extra_tableA_col_1
#_geom_extra_tableA_col_2
#_geom_extra_tableA_col_3
# ? ? ?
 
 
#
#loop_
#_geom_extra_tableB_col_1
#_geom_extra_tableB_col_2
#_geom_extra_tableB_col_3
# ? ? ?
 
 
#
#_geom_table_footnote_A
#;
# ?
#;
 
 
#
#_geom_table_footnote_B
#;
# ?
#;
 
 
#
#_geom_table_footnote_A
#;
# ?
#;
 
 
#
#_geom_table_footnote_B
#;
# ?
#;
 
 
#===END

