# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_kel1609SN
_database_code_depnum_ccdc_archive 'CCDC 1968317'
loop_
_audit_author_name
_audit_author_address
'Anthony Willis'
;Australian National University
Australia
;
_audit_update_record             
;
2019-11-26 deposited with the CCDC.	2020-01-20 downloaded from the CCDC.
;
_audit_creation_date             16-08-03
_audit_creation_method           CRYSTALS_ver_14.40

_oxford_structure_analysis_title 'Z:\kel1609SN\Tony_kel1609SN_data At 16:18 on'
_chemical_name_systematic        ?
_chemical_melting_point          ?

_cell_length_a                   7.8375(3)
_cell_length_b                   8.2458(3)
_cell_length_c                   14.5394(7)
_cell_angle_alpha                87.176(4)
_cell_angle_beta                 74.562(4)
_cell_angle_gamma                73.335(4)
_cell_volume                     867.31(7)

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1 '
_symmetry_space_group_name_Hall  '-P 1 '
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0181 0.0091 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0311 0.0180 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0492 0.0322 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
S 0.3331 0.5567 6.9053 1.4679 5.2034 22.2151 1.4379 0.2536 1.5863 56.1720
0.8669 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            2

# Given Formula = C18 H16 N2 O5 S1 
# Dc =      1.43 Fooo =    388.00 Mu =     19.52 M =    372.40
# Found Formula = C18 H16 N2 O5 S1 
# Dc =      1.43 FOOO =    388.00 Mu =     19.52 M =    372.40

_chemical_formula_sum            'C18 H16 N2 O5 S'
_chemical_formula_moiety         'C18 H16 N2 O5 S'
_chemical_compound_source        ' from U of Wollongong'
_chemical_formula_weight         372.40


_cell_measurement_reflns_used    12423
_cell_measurement_theta_min      6
_cell_measurement_theta_max      74
_cell_measurement_temperature    150

_exptl_crystal_description       lath
_exptl_crystal_colour            yellow
_exptl_crystal_size_min          0.018
_exptl_crystal_size_mid          0.095
_exptl_crystal_size_max          0.381

_exptl_crystal_density_diffrn    1.426
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             388
_exptl_absorpt_coefficient_mu    1.952

# Sheldrick geometric approximatio 0.83 0.97 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro version 1.171.38.43 (Rigaku Oxford Diffraction, 2016)
(Release 29 April 2016; compiled 27 May 2016,16:53)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.84
_exptl_absorpt_correction_T_max  0.97
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
#_diffrn_ambient_temperature 150.01(10)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, EosS2'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            EosS2
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_sigmaI/netI    0.0257


# If a reference occurs more than once, delete the author 
# and date from subsequent references. 

_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2016)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2016)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2016)'

_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'PLATON (Spek, 2008)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        ?

_diffrn_ambient_temperature      150
_diffrn_reflns_number            16946
_reflns_number_total             3491
_diffrn_reflns_av_R_equivalents  0.024
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 3491 
# Theoretical number of reflections is about 7043 


_diffrn_reflns_theta_min         3.155
_diffrn_reflns_theta_max         74.003
_diffrn_measured_fraction_theta_max 0.993

_diffrn_reflns_theta_full        72.801
_diffrn_measured_fraction_theta_full 1.000


_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_reflns_limit_h_min              -9
_reflns_limit_h_max              9
_reflns_limit_k_min              -10
_reflns_limit_k_max              10
_reflns_limit_l_min              0
_reflns_limit_l_max              18

_oxford_diffrn_Wilson_B_factor   1.35
_oxford_diffrn_Wilson_scale      0.04

_atom_sites_solution_primary     direct #heavy,direct,difmap,geom
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -0.35
_refine_diff_density_max         0.33


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 


# The values actually used during refinement 
_oxford_reflns_threshold_expression_ref I>-10.0\s(I)
_refine_ls_number_reflns         3491
_refine_ls_number_restraints     1
_refine_ls_number_parameters     245
_oxford_refine_ls_R_factor_ref   0.0349
_refine_ls_wR_factor_ref         0.0885
_refine_ls_goodness_of_fit_ref   0.9978
_refine_ls_shift/su_max          0.0012428
_refine_ls_shift/su_mean         0.0000359


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        3491
_refine_ls_R_factor_all          0.0349
_refine_ls_wR_factor_all         0.0885

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                3396
_refine_ls_R_factor_gt           0.0343
_refine_ls_wR_factor_gt          0.0878

# choose from: rm (reference molecule of known chirality), 
# ad (anomolous dispersion - Flack), rmad (rm and ad), 
# syn (from synthesis), unk (unknown) or . (not applicable). 
_chemical_absolute_configuration .


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.05P)² + 0.51P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;
_refine_special_details          
# see also _refine_ls_hydrogen for refinement keywords.                         
;                                                                               
There is a small degree of rotational disorder about the C11---O4 bond.
O5 is best regarded as being disordered over two sites, O5 and O6,
but C17 and C18 can each be regarded as being at one site only.
The relative occupancies of sites O5 and O6 have been refined.


All hydrogen atoms
 were observed in difference electron density maps
prior to their inclusion.
They were included at calculated positions
and initially refined with soft restraints on the 
bond lengths and angles to regularise their geometry 
(C---H in the range 0.93--0.98Å) and with
Uiso(H) in the range 1.2-1.5 times Ueq of the parent atom, 
after which the positions were refined with riding constraints
and the displacement parameters were held fixed. 

The largest peaks in the final difference electron density map
are located near C14 and C15 and near C17.
The peaks near C14 and C15 might indicate some packing disorder here
or even the presence of a small amount of an impurity.
Regardless, when investigated, it equates to only about 2% of the total
and so is not modelled here.
Likewise, the peak near C17 is probably associated with the disorder
already noted in this group, but is too small to worry about.
There is clearly no H on N1.





;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
S1 S 0.36163(4) 0.22778(4) 0.55937(2) 0.0162 1.0000 Uani . . . . . .
O1 O 0.66468(14) -0.17470(14) 0.76854(7) 0.0306 1.0000 Uani . . . . . .
O2 O 0.82270(13) -0.02092(14) 0.60858(7) 0.0289 1.0000 Uani . . . . . .
O3 O 0.36370(14) 0.61810(13) 0.27879(7) 0.0262 1.0000 Uani . . . . . .
O4 O 0.67404(15) 0.65390(12) 0.16048(7) 0.0271 1.0000 Uani . . . . . .
O5 O 0.6511(5) 0.4611(3) 0.06619(14) 0.0661 0.730(4) Uani . U P . . .
O6 O 0.8132(12) 0.4574(7) 0.0488(4) 0.0675 0.270(4) Uani . U P . . .
N1 N 0.18097(15) 0.09990(14) 0.71221(8) 0.0195 1.0000 Uani . . . . . .
N2 N 0.50913(14) 0.01522(13) 0.67540(7) 0.0162 1.0000 Uani . . . . . .
C1 C 0.34044(17) 0.10357(15) 0.66070(9) 0.0160 1.0000 Uani . . . . . .
C2 C 0.18020(19) -0.00591(17) 0.78999(9) 0.0209 1.0000 Uani . . . . . .
C3 C 0.33734(19) -0.09848(17) 0.81131(9) 0.0214 1.0000 Uani . . . . . .
C4 C 0.51769(18) -0.09539(16) 0.75521(9) 0.0195 1.0000 Uani . . . . . .
C5 C 0.66519(17) 0.04354(16) 0.60705(9) 0.0179 1.0000 Uani . . . . . .
C6 C 0.60250(17) 0.16356(15) 0.53496(9) 0.0158 1.0000 Uani . . . . . .
C7 C 0.72952(17) 0.20523(15) 0.46270(9) 0.0167 1.0000 Uani . . . . . .
C8 C 0.70730(18) 0.31936(15) 0.38436(9) 0.0163 1.0000 Uani . . . . . .
C9 C 0.53436(17) 0.41063(16) 0.37115(9) 0.0173 1.0000 Uani . . . . . .
C10 C 0.52316(18) 0.51995(16) 0.29553(9) 0.0185 1.0000 Uani . . . . . .
C11 C 0.68687(19) 0.53606(16) 0.23262(9) 0.0196 1.0000 Uani . . . . . .
C12 C 0.85717(19) 0.44681(17) 0.24442(9) 0.0209 1.0000 Uani . . . . . .
C13 C 0.86840(18) 0.33815(16) 0.32018(9) 0.0188 1.0000 Uani . . . . . .
C14 C -0.0085(2) -0.0071(2) 0.84812(11) 0.0309 1.0000 Uani . . . . . .
C15 C -0.1136(2) 0.1616(3) 0.90061(12) 0.0438 1.0000 Uani . . . . . .
C16 C 0.19497(19) 0.59128(19) 0.33637(11) 0.0287 1.0000 Uani . . . . . .
C17 C 0.6743(3) 0.5997(2) 0.07565(12) 0.0477 1.0000 Uani . . . . . .
C18 C 0.6631(3) 0.7365(3) 0.00505(12) 0.0442 1.0000 Uani . . . . . .
H31 H 0.3318 -0.1699 0.8633 0.0271 1.0000 Uiso R . . . . .
H71 H 0.8541 0.1513 0.4625 0.0205 1.0000 Uiso R . . . . .
H91 H 0.4242 0.3995 0.4140 0.0206 1.0000 Uiso R . . . . .
H121 H 0.9678 0.4575 0.2004 0.0257 1.0000 Uiso R . . . . .
H131 H 0.9836 0.2768 0.3271 0.0229 1.0000 Uiso R . . . . .
H141 H 0.0054 -0.0978 0.8951 0.0378 1.0000 Uiso R . . . . .
H142 H -0.0841 -0.0286 0.8071 0.0369 1.0000 Uiso R . . . . .
H151 H -0.2324 0.1577 0.9414 0.0655 1.0000 Uiso R . . . . .
H152 H -0.1343 0.2536 0.8560 0.0657 1.0000 Uiso R . . . . .
H153 H -0.0458 0.1962 0.9398 0.0662 1.0000 Uiso R . . . . .
H161 H 0.1796 0.6172 0.4036 0.0413 1.0000 Uiso R . . . . .
H162 H 0.0960 0.6687 0.3151 0.0423 1.0000 Uiso R . . . . .
H163 H 0.1954 0.4741 0.3281 0.0422 1.0000 Uiso R . . . . .
H181 H 0.5875 0.8452 0.0331 0.0661 1.0000 Uiso R . . . . .
H182 H 0.6123 0.7088 -0.0420 0.0673 1.0000 Uiso R . . . . .
H183 H 0.7805 0.7455 -0.0254 0.0686 1.0000 Uiso R . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          5.45(10)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
S1 . C1 . 1.7509(13) yes
S1 . C6 . 1.7489(13) yes
O1 . C4 . 1.2111(17) yes
O2 . C5 . 1.2017(16) yes
O3 . C10 . 1.3560(15) yes
O3 . C16 . 1.4348(17) yes
O4 . C11 . 1.3978(15) yes
O4 . C17 . 1.332(2) yes
O5 . C17 . 1.227(3) yes
O6 . C17 . 1.341(6) yes
N1 . C1 . 1.2826(17) yes
N1 . C2 . 1.3936(16) yes
N2 . C1 . 1.3810(16) yes
N2 . C4 . 1.4439(15) yes
N2 . C5 . 1.4254(16) yes
C2 . C3 . 1.3550(19) yes
C2 . C14 . 1.4982(18) yes
C3 . C4 . 1.4384(18) yes
C3 . H31 . 0.934 no
C5 . C6 . 1.4874(16) yes
C6 . C7 . 1.3479(18) yes
C7 . C8 . 1.4558(17) yes
C7 . H71 . 0.949 no
C8 . C9 . 1.4070(17) yes
C8 . C13 . 1.3999(17) yes
C9 . C10 . 1.3919(17) yes
C9 . H91 . 0.946 no
C10 . C11 . 1.4006(18) yes
C11 . C12 . 1.3779(19) yes
C12 . C13 . 1.3903(18) yes
C12 . H121 . 0.954 no
C13 . H131 . 0.928 no
C14 . C15 . 1.520(2) yes
C14 . H141 . 0.990 no
C14 . H142 . 0.998 no
C15 . H151 . 0.970 no
C15 . H152 . 0.980 no
C15 . H153 . 0.976 no
C16 . H161 . 0.979 no
C16 . H162 . 0.964 no
C16 . H163 . 0.978 no
C17 . C18 . 1.487(2) yes
C18 . H181 . 0.961 no
C18 . H182 . 0.944 no
C18 . H183 . 0.932 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C1 . S1 . C6 . 91.64(6) yes
C10 . O3 . C16 . 117.07(10) yes
C11 . O4 . C17 . 117.82(12) yes
C1 . N1 . C2 . 115.96(11) yes
C1 . N2 . C4 . 120.18(10) yes
C1 . N2 . C5 . 114.79(10) yes
C4 . N2 . C5 . 125.03(10) yes
S1 . C1 . N2 . 112.70(9) yes
S1 . C1 . N1 . 120.72(10) yes
N2 . C1 . N1 . 126.57(11) yes
N1 . C2 . C3 . 122.57(12) yes
N1 . C2 . C14 . 114.33(12) yes
C3 . C2 . C14 . 123.10(12) yes
C2 . C3 . C4 . 122.54(12) yes
C2 . C3 . H31 . 120.3 no
C4 . C3 . H31 . 117.2 no
N2 . C4 . C3 . 112.18(11) yes
N2 . C4 . O1 . 120.90(12) yes
C3 . C4 . O1 . 126.92(12) yes
N2 . C5 . O2 . 124.36(11) yes
N2 . C5 . C6 . 109.69(10) yes
O2 . C5 . C6 . 125.95(12) yes
C5 . C6 . S1 . 111.17(9) yes
C5 . C6 . C7 . 119.17(11) yes
S1 . C6 . C7 . 129.65(10) yes
C6 . C7 . C8 . 130.61(12) yes
C6 . C7 . H71 . 115.0 no
C8 . C7 . H71 . 114.4 no
C7 . C8 . C9 . 123.43(11) yes
C7 . C8 . C13 . 117.16(11) yes
C9 . C8 . C13 . 119.41(11) yes
C8 . C9 . C10 . 120.40(12) yes
C8 . C9 . H91 . 120.4 no
C10 . C9 . H91 . 119.2 no
C9 . C10 . O3 . 124.91(12) yes
C9 . C10 . C11 . 118.80(12) yes
O3 . C10 . C11 . 116.25(11) yes
C10 . C11 . O4 . 118.32(12) yes
C10 . C11 . C12 . 121.41(12) yes
O4 . C11 . C12 . 120.14(12) yes
C11 . C12 . C13 . 119.80(12) yes
C11 . C12 . H121 . 120.6 no
C13 . C12 . H121 . 119.6 no
C8 . C13 . C12 . 120.17(12) yes
C8 . C13 . H131 . 120.4 no
C12 . C13 . H131 . 119.4 no
C2 . C14 . C15 . 111.45(13) yes
C2 . C14 . H141 . 108.3 no
C15 . C14 . H141 . 109.3 no
C2 . C14 . H142 . 111.4 no
C15 . C14 . H142 . 107.1 no
H141 . C14 . H142 . 109.3 no
C14 . C15 . H151 . 111.1 no
C14 . C15 . H152 . 111.4 no
H151 . C15 . H152 . 108.4 no
C14 . C15 . H153 . 112.7 no
H151 . C15 . H153 . 108.3 no
H152 . C15 . H153 . 104.7 no
O3 . C16 . H161 . 110.2 no
O3 . C16 . H162 . 106.7 no
H161 . C16 . H162 . 108.9 no
O3 . C16 . H163 . 109.9 no
H161 . C16 . H163 . 110.4 no
H162 . C16 . H163 . 110.6 no
O6 . C17 . O4 . 109.3(3) yes
O4 . C17 . O5 . 120.73(16) yes
O6 . C17 . C18 . 116.4(3) yes
O4 . C17 . C18 . 112.43(16) yes
O5 . C17 . C18 . 125.47(18) yes
C17 . C18 . H181 . 113.1 no
C17 . C18 . H182 . 108.9 no
H181 . C18 . H182 . 108.1 no
C17 . C18 . H183 . 110.4 no
H181 . C18 . H183 . 108.4 no
H182 . C18 . H183 . 107.7 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
C6 S1 C1 N1 179.97(12) . . . . no
C6 S1 C1 N2 -0.53(10) . . . . no
C1 S1 C6 C5 0.17(10) . . . . no
C1 S1 C6 C7 179.17(13) . . . . no
C16 O3 C10 C9 -8.11(19) . . . . no
C16 O3 C10 C11 173.92(12) . . . . no
C17 O4 C11 C10 -93.33(18) . . . . no
C17 O4 C11 C12 90.76(19) . . . . no
C11 O4 C17 O5 13.6(3) . . . . no
C11 O4 C17 C18 -179.06(16) . . . . no
C2 N1 C1 S1 178.68(9) . . . . no
C2 N1 C1 N2 -0.75(19) . . . . no
C1 N1 C2 C3 0.72(19) . . . . no
C1 N1 C2 C14 -179.80(12) . . . . no
C4 N2 C1 S1 -179.24(9) . . . . no
C4 N2 C1 N1 0.23(19) . . . . no
C5 N2 C1 S1 0.78(14) . . . . no
C5 N2 C1 N1 -179.76(12) . . . . no
C1 N2 C4 O1 179.40(12) . . . . no
C1 N2 C4 C3 0.33(16) . . . . no
C5 N2 C4 O1 -0.62(19) . . . . no
C5 N2 C4 C3 -179.69(11) . . . . no
C1 N2 C5 O2 179.36(13) . . . . no
C1 N2 C5 C6 -0.63(15) . . . . no
C4 N2 C5 O2 -0.6(2) . . . . no
C4 N2 C5 C6 179.39(11) . . . . no
N1 C2 C3 C4 -0.2(2) . . . . no
C14 C2 C3 C4 -179.61(13) . . . . no
N1 C2 C14 C15 -68.23(16) . . . . no
C3 C2 C14 C15 111.24(16) . . . . no
C2 C3 C4 O1 -179.33(14) . . . . no
C2 C3 C4 N2 -0.33(18) . . . . no
O2 C5 C6 S1 -179.77(12) . . . . no
O2 C5 C6 C7 1.1(2) . . . . no
N2 C5 C6 S1 0.21(13) . . . . no
N2 C5 C6 C7 -178.91(11) . . . . no
S1 C6 C7 C8 2.0(2) . . . . no
C5 C6 C7 C8 -179.05(12) . . . . no
C6 C7 C8 C9 -0.3(2) . . . . no
C6 C7 C8 C13 179.20(13) . . . . no
C7 C8 C9 C10 178.87(12) . . . . no
C13 C8 C9 C10 -0.62(19) . . . . no
C7 C8 C13 C12 -179.18(12) . . . . no
C9 C8 C13 C12 0.34(19) . . . . no
C8 C9 C10 O3 -177.37(12) . . . . no
C8 C9 C10 C11 0.56(19) . . . . no
O3 C10 C11 O4 2.01(18) . . . . no
O3 C10 C11 C12 177.88(12) . . . . no
C9 C10 C11 O4 -176.09(12) . . . . no
C9 C10 C11 C12 -0.2(2) . . . . no
O4 C11 C12 C13 175.75(12) . . . . no
C10 C11 C12 C13 0.0(2) . . . . no
C11 C12 C13 C8 0.0(2) . . . . 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 C9 3.2229(13) . . no
S1 C9 3.5643(14) . 2_666 no
S1 C5 3.4609(13) . 2_656 no
S1 C6 3.4761(13) . 2_656 no
S1 C10 3.4810(14) . 2_666 no
S1 C11 3.5534(13) . 2_666 no
O1 O2 2.7618(15) . . no
O2 C13 3.3485(17) . 2_756 no
O2 C7 3.2954(18) . 2_756 no
O3 C5 3.2380(17) . 2_666 no
O3 C17 3.268(2) . . no
O3 O4 2.6639(16) . . no
O4 C1 3.3162(16) . 2_666 no
O5 C15 3.302(3) . 1_654 no
O5 C12 3.380(3) . . no
O5 C10 3.234(2) . . no
O5 C3 3.395(3) . 2_656 no
O6 C15 3.159(6) . 1_654 no
O6 O6 3.154(13) . 2_765 no
O6 C12 2.949(6) . . no
C1 C6 3.5383(18) . 2_656 no
C1 C7 3.4319(18) . 2_656 no
C1 C11 3.3458(18) . 2_666 no
C2 C13 3.4018(19) . 2_656 no
C2 C8 3.4688(18) . 2_656 no
C3 C8 3.5971(19) . 2_656 no
C3 C9 3.5273(18) . 2_656 no
C4 C9 3.4317(19) . 2_656 no
C6 C9 3.5882(18) . 2_666 no
C6 C10 3.4238(18) . 2_666 no
C13 C14 3.486(2) . 2_656 no


_iucr_refine_instruction_details_constraints 
;
#
# Punched on 03/08/16 at 17:09:12
#
#LIST     12                                                                    
BLOCK SCALE X'S, U'S O(5,OCC) O(6,OCC) 
EQUIV O(5,OCC) O(6,OCC) 
WEIGHT -1 O(6,OCC) 
RIDE C   (   3,X'S) H   (  31,X'S) 
RIDE C   (   7,X'S) H   (  71,X'S) 
RIDE C   (   9,X'S) H   (  91,X'S) 
RIDE C   (  12,X'S) H   ( 121,X'S) 
RIDE C   (  13,X'S) H   ( 131,X'S) 
RIDE C   (  14,X'S) H   ( 141,X'S) H   ( 142,X'S) 
RIDE C   (  15,X'S) H   ( 151,X'S) H   ( 152,X'S) H   ( 153,X'S) 
RIDE C   (  16,X'S) H   ( 161,X'S) H   ( 162,X'S) H   ( 163,X'S) 
RIDE C   (  18,X'S) H   ( 181,X'S) H   ( 182,X'S) H   ( 183,X'S) 
END                                                                             
;


_iucr_refine_instruction_details_restraints 
;
#
# Punched on 03/08/16 at 17:09:12
#
#LIST     16                                                                    
VIBR 0.0, .001 = O(5) TO O(6) 
NO 
REM   HREST   START (DO NOT REMOVE THIS LINE) 
REM   HREST   END (DO NOT REMOVE THIS LINE) 
END                                                                             
;


#===END


