# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_3b
_database_code_depnum_ccdc_archive 'CCDC 1452987'
_audit_update_record             
;
2016-02-11 deposited with the CCDC.
2016-04-12 downloaded from the CCDC.
;
#==============================================================================
_audit_creation_date             2016-02-11
_audit_creation_method           CRYSTALS_ver_14.61_build_5555

_oxford_structure_analysis_title 6515
_chemical_name_systematic        .
_chemical_melting_point          'not measured'

_cell_length_a                   8.7753(1)
_cell_length_b                   21.3925(2)
_cell_length_c                   12.0847(1)
_cell_angle_alpha                90
_cell_angle_beta                 107.2930(12)
_cell_angle_gamma                90
_cell_volume                     2166.06(4)

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21 '
_symmetry_space_group_name_Hall  'P 2yb'
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y+1/2,-z

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            6

# Given Formula = C12 H19 N1 O4 S1 
# Dc =      1.26 Fooo =    876.00 Mu =     20.64 M =    273.35
# Found Formula = C12 H19 N1 O4 S1 
# Dc =      1.26 FOOO =    876.00 Mu =     20.64 M =    273.35

_chemical_formula_sum            'C12 H19 N1 O4 S1'
_chemical_formula_moiety         'C12 H19 N1 O4 S1'
_chemical_compound_source        .
_chemical_formula_weight         273.35


_cell_measurement_reflns_used    14046
_cell_measurement_theta_min      4
_cell_measurement_theta_max      76
_cell_measurement_temperature    150

_exptl_crystal_description       block
_exptl_crystal_colour            clear_pale_colourless
_exptl_crystal_size_min          0.18
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_max          0.28

_exptl_crystal_density_diffrn    1.257
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             876
_exptl_absorpt_coefficient_mu    2.064

# Sheldrick geometric approximatio 0.65 0.69 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlisPro, (Agilent, 2011)'
_exptl_absorpt_correction_T_min  0.64
_exptl_absorpt_correction_T_max  0.69
_diffrn_measurement_device_type  'Oxford Diffraction SuperNova'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54180
_diffrn_measurement_method       ω

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'SuperNova, (Oxford Diffraction, 2010)'
_computing_cell_refinement       'CrysAlisPro, (Agilent, 2011)'
_computing_data_reduction        'CrysAlisPro, (Agilent, 2011)'
_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    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        .

_diffrn_ambient_temperature      150
_diffrn_reflns_number            22837
_reflns_number_total             8896
_diffrn_reflns_av_R_equivalents  0.027
# Number of reflections without Friedels Law is 8896 
# Number of reflections with Friedels Law is 4603 
# Theoretical number of reflections is about 4511 


_diffrn_reflns_theta_min         3.831
_diffrn_reflns_theta_max         75.801
_diffrn_measured_fraction_theta_max 0.994

_diffrn_reflns_theta_full        74.285
_diffrn_measured_fraction_theta_full 0.998


_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       15
_reflns_limit_h_min              -10
_reflns_limit_h_max              10
_reflns_limit_k_min              -26
_reflns_limit_k_max              26
_reflns_limit_l_min              0
_reflns_limit_l_max              15

_oxford_diffrn_Wilson_B_factor   2.35
_oxford_diffrn_Wilson_scale      0.02

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

_refine_diff_density_min         -0.24
_refine_diff_density_max         0.38


# 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>-3.0\s(I)
_refine_ls_number_reflns         8859
_refine_ls_number_restraints     1
_refine_ls_number_parameters     488
_oxford_refine_ls_R_factor_ref   0.0293
_refine_ls_wR_factor_ref         0.0734
_refine_ls_goodness_of_fit_ref   0.9994
_refine_ls_shift/su_max          0.0007404
_refine_ls_shift/su_mean         0.0000545


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        8859
_refine_ls_R_factor_all          0.0293
_refine_ls_wR_factor_all         0.0734

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                8614
_refine_ls_R_factor_gt           0.0283
_refine_ls_wR_factor_gt          0.0723

_refine_ls_abs_structure_Flack   -0.008(8)
_refine_ls_abs_structure_details 'Flack (1983), 4293 Friedel-pairs'
# 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 ad


_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) + ( 0.04P)² + 0.38P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;

# 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 0.98930(5) 0.40626(3) 0.75558(3) 0.0311 1.0000 Uani . . . . . .
C2 C 1.00358(18) 0.42633(7) 0.90677(13) 0.0225 1.0000 Uani . . . . . .
N3 N 0.89397(14) 0.47938(6) 0.89660(10) 0.0196 1.0000 Uani . . . . . .
C4 C 0.92572(18) 0.52920(8) 0.96991(12) 0.0228 1.0000 Uani . . . . . .
O5 O 1.02959(15) 0.53159(6) 1.06329(10) 0.0324 1.0000 Uani . . . . . .
C6 C 0.8105(2) 0.58101(8) 0.91668(13) 0.0261 1.0000 Uani . . . . . .
C7 C 0.76526(18) 0.56757(7) 0.78721(12) 0.0217 1.0000 Uani . . . . . .
C8 C 0.78836(17) 0.49492(7) 0.78073(12) 0.0198 1.0000 Uani . . . . . .
C9 C 0.8777(2) 0.47578(8) 0.69525(13) 0.0256 1.0000 Uani . . . . . .
C10 C 0.62547(19) 0.46306(8) 0.75266(13) 0.0244 1.0000 Uani . . . . . .
O11 O 0.56298(13) 0.46697(6) 0.83977(10) 0.0277 1.0000 Uani . . . . . .
C12 C 0.4079(2) 0.43781(11) 0.81910(19) 0.0425 1.0000 Uani . . . . . .
O13 O 0.55909(15) 0.43962(7) 0.65971(10) 0.0345 1.0000 Uani . . . . . .
O14 O 0.60988(13) 0.58813(6) 0.72922(9) 0.0253 1.0000 Uani . . . . . .
C15 C 0.9706(2) 0.36801(8) 0.97242(14) 0.0267 1.0000 Uani . . . . . .
C16 C 0.7979(2) 0.34618(9) 0.92696(18) 0.0413 1.0000 Uani . . . . . .
C17 C 1.0054(2) 0.38412(9) 1.10099(15) 0.0353 1.0000 Uani . . . . . .
C18 C 1.0847(3) 0.31626(9) 0.96169(18) 0.0434 1.0000 Uani . . . . . .
S21 S 0.44930(5) 0.71353(3) 0.20423(3) 0.0328 1.0000 Uani . . . . . .
C22 C 0.6098(2) 0.67754(8) 0.32126(13) 0.0257 1.0000 Uani . . . . . .
N23 N 0.55317(15) 0.61430(7) 0.33100(10) 0.0223 1.0000 Uani . . . . . .
C28 C 0.41584(18) 0.59110(8) 0.23865(12) 0.0232 1.0000 Uani . . . . . .
C29 C 0.3138(2) 0.64803(8) 0.19008(14) 0.0294 1.0000 Uani . . . . . .
C27 C 0.33667(19) 0.54295(8) 0.30327(13) 0.0251 1.0000 Uani . . . . . .
O34 O 0.28271(16) 0.48807(6) 0.23923(10) 0.0341 1.0000 Uani . . . . . .
C26 C 0.46867(19) 0.52801(8) 0.41429(13) 0.0261 1.0000 Uani . . . . . .
C24 C 0.57537(18) 0.58450(8) 0.43385(12) 0.0230 1.0000 Uani . . . . . .
O25 O 0.66976(14) 0.60182(6) 0.52528(9) 0.0284 1.0000 Uani . . . . . .
C30 C 0.4674(2) 0.55392(8) 0.14774(13) 0.0270 1.0000 Uani . . . . . .
O31 O 0.58884(16) 0.51677(7) 0.19966(10) 0.0341 1.0000 Uani . . . . . .
C32 C 0.6312(3) 0.46952(11) 0.12836(19) 0.0516 1.0000 Uani . . . . . .
O33 O 0.40315(16) 0.55529(7) 0.04484(10) 0.0368 1.0000 Uani . . . . . .
C35 C 0.7740(2) 0.68443(9) 0.29898(14) 0.0321 1.0000 Uani . . . . . .
C37 C 0.9007(2) 0.65093(11) 0.39596(16) 0.0399 1.0000 Uani . . . . . .
C36 C 0.7777(2) 0.65750(12) 0.18313(16) 0.0432 1.0000 Uani . . . . . .
C42 C 0.8118(3) 0.75441(11) 0.3040(2) 0.0495 1.0000 Uani . . . . . .
S41 S 0.49023(6) 0.76689(3) 0.82043(4) 0.0424 1.0000 Uani . . . . . .
C38 C 0.40949(19) 0.74216(8) 0.66862(14) 0.0268 1.0000 Uani . . . . . .
N43 N 0.30463(15) 0.68912(6) 0.67269(10) 0.0208 1.0000 Uani . . . . . .
C44 C 0.28496(18) 0.63889(7) 0.59987(13) 0.0224 1.0000 Uani . . . . . .
O45 O 0.32289(14) 0.63746(6) 0.51083(10) 0.0287 1.0000 Uani . . . . . .
C46 C 0.2090(2) 0.58678(7) 0.64948(13) 0.0250 1.0000 Uani . . . . . .
C47 C 0.26585(18) 0.60000(7) 0.77949(12) 0.0219 1.0000 Uani . . . . . .
C48 C 0.28312(18) 0.67297(7) 0.78531(12) 0.0213 1.0000 Uani . . . . . .
C49 C 0.43250(19) 0.69540(8) 0.87737(14) 0.0285 1.0000 Uani . . . . . .
C50 C 0.13091(18) 0.70024(7) 0.80332(13) 0.0236 1.0000 Uani . . . . . .
O51 O 0.01035(13) 0.69928(6) 0.70506(10) 0.0267 1.0000 Uani . . . . . .
C52 C -0.1402(2) 0.72326(9) 0.71129(16) 0.0329 1.0000 Uani . . . . . .
O53 O 0.11957(16) 0.71731(7) 0.89525(11) 0.0378 1.0000 Uani . . . . . .
O54 O 0.15844(13) 0.57679(6) 0.83664(9) 0.0261 1.0000 Uani . . . . . .
C55 C 0.3336(2) 0.79783(9) 0.58966(16) 0.0338 1.0000 Uani . . . . . .
C57 C 0.2878(3) 0.77750(10) 0.46298(17) 0.0436 1.0000 Uani . . . . . .
C56 C 0.1870(3) 0.82313(11) 0.6170(2) 0.0539 1.0000 Uani . . . . . .
C58 C 0.4615(3) 0.84909(11) 0.6078(2) 0.0532 1.0000 Uani . . . . . .
H21 H 1.1098 0.4401 0.9459 0.0259 1.0000 Uiso R . . . . .
H62 H 0.8658 0.6205 0.9388 0.0316 1.0000 Uiso R . . . . .
H61 H 0.7174 0.5780 0.9443 0.0314 1.0000 Uiso R . . . . .
H71 H 0.8408 0.5890 0.7539 0.0252 1.0000 Uiso R . . . . .
H92 H 0.9514 0.5086 0.6902 0.0304 1.0000 Uiso R . . . . .
H91 H 0.8061 0.4685 0.6191 0.0303 1.0000 Uiso R . . . . .
H121 H 0.3643 0.4519 0.8832 0.0648 1.0000 Uiso R . . . . .
H122 H 0.3332 0.4490 0.7393 0.0654 1.0000 Uiso R . . . . .
H123 H 0.4193 0.3922 0.8233 0.0655 1.0000 Uiso R . . . . .
H162 H 0.7859 0.3060 0.9646 0.0613 1.0000 Uiso R . . . . .
H161 H 0.7183 0.3782 0.9398 0.0612 1.0000 Uiso R . . . . .
H163 H 0.7713 0.3390 0.8447 0.0610 1.0000 Uiso R . . . . .
H173 H 0.9750 0.3499 1.1433 0.0520 1.0000 Uiso R . . . . .
H171 H 1.1194 0.3941 1.1349 0.0524 1.0000 Uiso R . . . . .
H172 H 0.9432 0.4196 1.1112 0.0525 1.0000 Uiso R . . . . .
H182 H 1.0810 0.2816 1.0126 0.0650 1.0000 Uiso R . . . . .
H183 H 1.1918 0.3330 0.9828 0.0639 1.0000 Uiso R . . . . .
H181 H 1.0547 0.3014 0.8811 0.0651 1.0000 Uiso R . . . . .
H221 H 0.6175 0.6996 0.3915 0.0301 1.0000 Uiso R . . . . .
H292 H 0.2444 0.6559 0.2371 0.0356 1.0000 Uiso R . . . . .
H291 H 0.2541 0.6422 0.1114 0.0358 1.0000 Uiso R . . . . .
H271 H 0.2469 0.5641 0.3214 0.0282 1.0000 Uiso R . . . . .
H261 H 0.4302 0.5214 0.4802 0.0319 1.0000 Uiso R . . . . .
H262 H 0.5318 0.4929 0.4045 0.0316 1.0000 Uiso R . . . . .
H321 H 0.7219 0.4462 0.1777 0.0785 1.0000 Uiso R . . . . .
H322 H 0.6587 0.4880 0.0631 0.0765 1.0000 Uiso R . . . . .
H323 H 0.5383 0.4405 0.1025 0.0789 1.0000 Uiso R . . . . .
H371 H 1.0042 0.6587 0.3846 0.0594 1.0000 Uiso R . . . . .
H372 H 0.9004 0.6681 0.4711 0.0604 1.0000 Uiso R . . . . .
H373 H 0.8782 0.6065 0.3935 0.0587 1.0000 Uiso R . . . . .
H362 H 0.8828 0.6649 0.1729 0.0643 1.0000 Uiso R . . . . .
H361 H 0.6966 0.6770 0.1196 0.0648 1.0000 Uiso R . . . . .
H363 H 0.7576 0.6135 0.1822 0.0636 1.0000 Uiso R . . . . .
H423 H 0.9204 0.7609 0.2993 0.0737 1.0000 Uiso R . . . . .
H421 H 0.8090 0.7710 0.3782 0.0737 1.0000 Uiso R . . . . .
H422 H 0.7342 0.7751 0.2398 0.0735 1.0000 Uiso R . . . . .
H381 H 0.4954 0.7248 0.6428 0.0323 1.0000 Uiso R . . . . .
H462 H 0.0927 0.5898 0.6199 0.0295 1.0000 Uiso R . . . . .
H461 H 0.2474 0.5467 0.6320 0.0304 1.0000 Uiso R . . . . .
H471 H 0.3716 0.5811 0.8125 0.0254 1.0000 Uiso R . . . . .
H492 H 0.4075 0.7042 0.9469 0.0335 1.0000 Uiso R . . . . .
H491 H 0.5191 0.6640 0.8903 0.0346 1.0000 Uiso R . . . . .
H521 H -0.2153 0.7098 0.6413 0.0503 1.0000 Uiso R . . . . .
H522 H -0.1343 0.7679 0.7200 0.0505 1.0000 Uiso R . . . . .
H523 H -0.1667 0.7046 0.7751 0.0486 1.0000 Uiso R . . . . .
H572 H 0.2481 0.8120 0.4148 0.0646 1.0000 Uiso R . . . . .
H571 H 0.3794 0.7610 0.4457 0.0653 1.0000 Uiso R . . . . .
H573 H 0.2032 0.7477 0.4475 0.0644 1.0000 Uiso R . . . . .
H561 H 0.1500 0.8590 0.5680 0.0816 1.0000 Uiso R . . . . .
H563 H 0.2179 0.8349 0.6995 0.0794 1.0000 Uiso R . . . . .
H562 H 0.1032 0.7908 0.6012 0.0792 1.0000 Uiso R . . . . .
H581 H 0.4229 0.8809 0.5517 0.0787 1.0000 Uiso R . . . . .
H583 H 0.4821 0.8678 0.6856 0.0786 1.0000 Uiso R . . . . .
H582 H 0.5575 0.8319 0.5988 0.0804 1.0000 Uiso R . . . . .
H141 H 0.6067 0.5912 0.6637 0.0379 1.0000 Uiso R . . . . .
H341 H 0.1966 0.4961 0.1873 0.0500 1.0000 Uiso R . . . . .
H541 H 0.2101 0.5715 0.9037 0.0378 1.0000 Uiso R . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          6.49(7)
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 . C2 . 1.8445(15) yes
S1 . C9 . 1.8105(17) yes
C2 . N3 . 1.4690(19) yes
C2 . C15 . 1.551(2) yes
C2 . H21 . 0.957 no
N3 . C4 . 1.361(2) yes
N3 . C8 . 1.4693(17) yes
C4 . O5 . 1.2229(19) yes
C4 . C6 . 1.509(2) yes
C6 . C7 . 1.5228(19) yes
C6 . H62 . 0.970 no
C6 . H61 . 0.972 no
C7 . C8 . 1.572(2) yes
C7 . O14 . 1.4056(18) yes
C7 . H71 . 0.985 no
C8 . C9 . 1.527(2) yes
C8 . C10 . 1.528(2) yes
C9 . H92 . 0.969 no
C9 . H91 . 0.960 no
C10 . O11 . 1.326(2) yes
C10 . O13 . 1.210(2) yes
O11 . C12 . 1.449(2) yes
C12 . H121 . 1.007 no
C12 . H122 . 1.020 no
C12 . H123 . 0.980 no
O14 . H141 . 0.786 no
C15 . C16 . 1.524(2) yes
C15 . C17 . 1.531(2) yes
C15 . C18 . 1.524(2) yes
C16 . H162 . 0.993 no
C16 . H161 . 1.022 no
C16 . H163 . 0.963 no
C17 . H173 . 0.974 no
C17 . H171 . 0.985 no
C17 . H172 . 0.965 no
C18 . H182 . 0.970 no
C18 . H183 . 0.966 no
C18 . H181 . 0.983 no
S21 . C22 . 1.8421(16) yes
S21 . C29 . 1.8125(18) yes
C22 . N23 . 1.458(2) yes
C22 . C35 . 1.549(2) yes
C22 . H221 . 0.956 no
N23 . C28 . 1.4644(19) yes
N23 . C24 . 1.3584(19) yes
C28 . C29 . 1.522(2) yes
C28 . C27 . 1.573(2) yes
C28 . C30 . 1.529(2) yes
C29 . H292 . 0.964 no
C29 . H291 . 0.947 no
C27 . O34 . 1.4084(19) yes
C27 . C26 . 1.523(2) yes
C27 . H271 . 0.989 no
O34 . H341 . 0.844 no
C26 . C24 . 1.504(2) yes
C26 . H261 . 0.964 no
C26 . H262 . 0.962 no
C24 . O25 . 1.2248(19) yes
C30 . O31 . 1.328(2) yes
C30 . O33 . 1.203(2) yes
O31 . C32 . 1.447(2) yes
C32 . H321 . 0.977 no
C32 . H322 . 0.974 no
C32 . H323 . 0.998 no
C35 . C37 . 1.532(2) yes
C35 . C36 . 1.523(3) yes
C35 . C42 . 1.531(3) yes
C37 . H371 . 0.973 no
C37 . H372 . 0.980 no
C37 . H373 . 0.970 no
C36 . H362 . 0.979 no
C36 . H361 . 0.972 no
C36 . H363 . 0.957 no
C42 . H423 . 0.981 no
C42 . H421 . 0.971 no
C42 . H422 . 0.974 no
S41 . C38 . 1.8370(17) yes
S41 . C49 . 1.8100(18) yes
C38 . N43 . 1.4708(19) yes
C38 . C55 . 1.548(2) yes
C38 . H381 . 0.972 no
N43 . C44 . 1.3669(19) yes
N43 . C48 . 1.4697(18) yes
C44 . O45 . 1.2176(19) yes
C44 . C46 . 1.512(2) yes
C46 . C47 . 1.5268(19) yes
C46 . H462 . 0.978 no
C46 . H461 . 0.968 no
C47 . C48 . 1.568(2) yes
C47 . O54 . 1.4139(17) yes
C47 . H471 . 0.982 no
C48 . C49 . 1.523(2) yes
C48 . C50 . 1.531(2) yes
C49 . H492 . 0.948 no
C49 . H491 . 0.992 no
C50 . O51 . 1.3352(19) yes
C50 . O53 . 1.201(2) yes
O51 . C52 . 1.4396(19) yes
C52 . H521 . 0.950 no
C52 . H522 . 0.961 no
C52 . H523 . 0.955 no
O54 . H541 . 0.810 no
C55 . C57 . 1.526(3) yes
C55 . C56 . 1.519(3) yes
C55 . C58 . 1.538(3) yes
C57 . H572 . 0.941 no
C57 . H571 . 0.956 no
C57 . H573 . 0.954 no
C56 . H561 . 0.964 no
C56 . H563 . 0.985 no
C56 . H562 . 0.986 no
C58 . H581 . 0.949 no
C58 . H583 . 0.988 no
C58 . H582 . 0.956 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
C2 . S1 . C9 . 94.42(7) yes
S1 . C2 . N3 . 104.29(10) yes
S1 . C2 . C15 . 110.58(10) yes
N3 . C2 . C15 . 116.56(12) yes
S1 . C2 . H21 . 109.3 no
N3 . C2 . H21 . 108.8 no
C15 . C2 . H21 . 107.2 no
C2 . N3 . C4 . 123.25(12) yes
C2 . N3 . C8 . 117.81(11) yes
C4 . N3 . C8 . 113.09(12) yes
N3 . C4 . O5 . 125.86(15) yes
N3 . C4 . C6 . 108.43(12) yes
O5 . C4 . C6 . 125.71(14) yes
C4 . C6 . C7 . 103.66(12) yes
C4 . C6 . H62 . 107.7 no
C7 . C6 . H62 . 113.8 no
C4 . C6 . H61 . 109.3 no
C7 . C6 . H61 . 110.6 no
H62 . C6 . H61 . 111.4 no
C6 . C7 . C8 . 103.87(11) yes
C6 . C7 . O14 . 111.79(12) yes
C8 . C7 . O14 . 113.87(12) yes
C6 . C7 . H71 . 109.3 no
C8 . C7 . H71 . 109.1 no
O14 . C7 . H71 . 108.8 no
C7 . C8 . N3 . 103.32(11) yes
C7 . C8 . C9 . 113.49(12) yes
N3 . C8 . C9 . 106.19(12) yes
C7 . C8 . C10 . 109.03(12) yes
N3 . C8 . C10 . 113.21(12) yes
C9 . C8 . C10 . 111.40(13) yes
C8 . C9 . S1 . 105.84(10) yes
C8 . C9 . H92 . 109.6 no
S1 . C9 . H92 . 109.2 no
C8 . C9 . H91 . 111.8 no
S1 . C9 . H91 . 111.9 no
H92 . C9 . H91 . 108.4 no
C8 . C10 . O11 . 112.08(13) yes
C8 . C10 . O13 . 123.47(14) yes
O11 . C10 . O13 . 124.37(15) yes
C10 . O11 . C12 . 115.12(14) yes
O11 . C12 . H121 . 106.9 no
O11 . C12 . H122 . 111.7 no
H121 . C12 . H122 . 111.8 no
O11 . C12 . H123 . 110.1 no
H121 . C12 . H123 . 108.3 no
H122 . C12 . H123 . 108.0 no
C7 . O14 . H141 . 105.5 no
C2 . C15 . C16 . 112.26(13) yes
C2 . C15 . C17 . 109.08(13) yes
C16 . C15 . C17 . 108.17(15) yes
C2 . C15 . C18 . 108.28(14) yes
C16 . C15 . C18 . 110.78(16) yes
C17 . C15 . C18 . 108.18(15) yes
C15 . C16 . H162 . 109.3 no
C15 . C16 . H161 . 113.1 no
H162 . C16 . H161 . 109.8 no
C15 . C16 . H163 . 109.3 no
H162 . C16 . H163 . 108.0 no
H161 . C16 . H163 . 107.3 no
C15 . C17 . H173 . 111.1 no
C15 . C17 . H171 . 110.0 no
H173 . C17 . H171 . 110.3 no
C15 . C17 . H172 . 110.9 no
H173 . C17 . H172 . 105.7 no
H171 . C17 . H172 . 108.6 no
C15 . C18 . H182 . 110.8 no
C15 . C18 . H183 . 108.7 no
H182 . C18 . H183 . 109.2 no
C15 . C18 . H181 . 109.2 no
H182 . C18 . H181 . 109.4 no
H183 . C18 . H181 . 109.5 no
C22 . S21 . C29 . 94.58(7) yes
S21 . C22 . N23 . 104.38(10) yes
S21 . C22 . C35 . 111.42(11) yes
N23 . C22 . C35 . 117.34(14) yes
S21 . C22 . H221 . 108.1 no
N23 . C22 . H221 . 108.8 no
C35 . C22 . H221 . 106.5 no
C22 . N23 . C28 . 118.43(12) yes
C22 . N23 . C24 . 123.34(13) yes
C28 . N23 . C24 . 113.58(13) yes
N23 . C28 . C29 . 106.21(13) yes
N23 . C28 . C27 . 103.20(11) yes
C29 . C28 . C27 . 114.79(13) yes
N23 . C28 . C30 . 111.81(12) yes
C29 . C28 . C30 . 113.87(13) yes
C27 . C28 . C30 . 106.53(13) yes
C28 . C29 . S21 . 106.74(11) yes
C28 . C29 . H292 . 108.3 no
S21 . C29 . H292 . 108.8 no
C28 . C29 . H291 . 111.6 no
S21 . C29 . H291 . 110.3 no
H292 . C29 . H291 . 110.9 no
C28 . C27 . O34 . 113.51(12) yes
C28 . C27 . C26 . 104.02(12) yes
O34 . C27 . C26 . 110.64(13) yes
C28 . C27 . H271 . 108.0 no
O34 . C27 . H271 . 110.1 no
C26 . C27 . H271 . 110.4 no
C27 . O34 . H341 . 108.7 no
C27 . C26 . C24 . 104.17(12) yes
C27 . C26 . H261 . 113.4 no
C24 . C26 . H261 . 110.0 no
C27 . C26 . H262 . 111.8 no
C24 . C26 . H262 . 107.1 no
H261 . C26 . H262 . 110.0 no
C26 . C24 . N23 . 108.67(13) yes
C26 . C24 . O25 . 127.41(13) yes
N23 . C24 . O25 . 123.92(15) yes
C28 . C30 . O31 . 109.81(13) yes
C28 . C30 . O33 . 125.59(15) yes
O31 . C30 . O33 . 124.49(15) yes
C30 . O31 . C32 . 116.68(15) yes
O31 . C32 . H321 . 107.4 no
O31 . C32 . H322 . 111.6 no
H321 . C32 . H322 . 110.4 no
O31 . C32 . H323 . 106.9 no
H321 . C32 . H323 . 108.4 no
H322 . C32 . H323 . 112.0 no
C22 . C35 . C37 . 108.86(13) yes
C22 . C35 . C36 . 113.53(14) yes
C37 . C35 . C36 . 108.48(17) yes
C22 . C35 . C42 . 106.75(16) yes
C37 . C35 . C42 . 109.11(17) yes
C36 . C35 . C42 . 110.04(16) yes
C35 . C37 . H371 . 108.0 no
C35 . C37 . H372 . 109.4 no
H371 . C37 . H372 . 109.0 no
C35 . C37 . H373 . 109.9 no
H371 . C37 . H373 . 110.7 no
H372 . C37 . H373 . 109.8 no
C35 . C36 . H362 . 109.5 no
C35 . C36 . H361 . 110.7 no
H362 . C36 . H361 . 109.1 no
C35 . C36 . H363 . 109.2 no
H362 . C36 . H363 . 109.6 no
H361 . C36 . H363 . 108.8 no
C35 . C42 . H423 . 109.8 no
C35 . C42 . H421 . 109.3 no
H423 . C42 . H421 . 107.1 no
C35 . C42 . H422 . 108.7 no
H423 . C42 . H422 . 110.5 no
H421 . C42 . H422 . 111.4 no
C38 . S41 . C49 . 93.89(7) yes
S41 . C38 . N43 . 104.37(10) yes
S41 . C38 . C55 . 111.21(12) yes
N43 . C38 . C55 . 117.08(14) yes
S41 . C38 . H381 . 109.0 no
N43 . C38 . H381 . 105.6 no
C55 . C38 . H381 . 109.2 no
C38 . N43 . C44 . 123.05(13) yes
C38 . N43 . C48 . 117.78(12) yes
C44 . N43 . C48 . 112.64(12) yes
N43 . C44 . O45 . 124.99(15) yes
N43 . C44 . C46 . 108.09(12) yes
O45 . C44 . C46 . 126.92(14) yes
C44 . C46 . C47 . 102.93(12) yes
C44 . C46 . H462 . 110.0 no
C47 . C46 . H462 . 110.5 no
C44 . C46 . H461 . 110.1 no
C47 . C46 . H461 . 111.1 no
H462 . C46 . H461 . 111.8 no
C46 . C47 . C48 . 103.19(11) yes
C46 . C47 . O54 . 112.09(12) yes
C48 . C47 . O54 . 113.41(12) yes
C46 . C47 . H471 . 108.8 no
C48 . C47 . H471 . 109.0 no
O54 . C47 . H471 . 110.1 no
C47 . C48 . N43 . 103.28(11) yes
C47 . C48 . C49 . 113.40(13) yes
N43 . C48 . C49 . 106.43(12) yes
C47 . C48 . C50 . 107.99(12) yes
N43 . C48 . C50 . 113.56(12) yes
C49 . C48 . C50 . 111.96(12) yes
C48 . C49 . S41 . 105.42(11) yes
C48 . C49 . H492 . 109.5 no
S41 . C49 . H492 . 109.4 no
C48 . C49 . H491 . 110.8 no
S41 . C49 . H491 . 110.2 no
H492 . C49 . H491 . 111.3 no
C48 . C50 . O51 . 111.21(12) yes
C48 . C50 . O53 . 124.25(14) yes
O51 . C50 . O53 . 124.44(15) yes
C50 . O51 . C52 . 116.41(12) yes
O51 . C52 . H521 . 104.5 no
O51 . C52 . H522 . 109.9 no
H521 . C52 . H522 . 113.6 no
O51 . C52 . H523 . 109.9 no
H521 . C52 . H523 . 108.7 no
H522 . C52 . H523 . 110.1 no
C47 . O54 . H541 . 106.3 no
C38 . C55 . C57 . 109.63(15) yes
C38 . C55 . C56 . 112.16(15) yes
C57 . C55 . C56 . 109.42(19) yes
C38 . C55 . C58 . 107.38(16) yes
C57 . C55 . C58 . 108.03(17) yes
C56 . C55 . C58 . 110.13(18) yes
C55 . C57 . H572 . 109.6 no
C55 . C57 . H571 . 109.7 no
H572 . C57 . H571 . 109.6 no
C55 . C57 . H573 . 110.2 no
H572 . C57 . H573 . 106.2 no
H571 . C57 . H573 . 111.5 no
C55 . C56 . H561 . 107.6 no
C55 . C56 . H563 . 108.4 no
H561 . C56 . H563 . 111.0 no
C55 . C56 . H562 . 109.8 no
H561 . C56 . H562 . 110.1 no
H563 . C56 . H562 . 109.9 no
C55 . C58 . H581 . 108.6 no
C55 . C58 . H583 . 110.2 no
H581 . C58 . H583 . 108.3 no
C55 . C58 . H582 . 109.9 no
H581 . C58 . H582 . 109.5 no
H583 . C58 . H582 . 110.3 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
C9 . H92 . O54 1_655 136 0.97 2.58 3.340(3) yes
C16 . H162 . O53 2_647 155 0.99 2.51 3.437(3) yes
C16 . H161 . O11 . 139 1.02 2.44 3.278(3) yes
C17 . H171 . O34 1_656 136 0.99 2.57 3.353(3) yes
C36 . H363 . O31 . 153 0.96 2.59 3.471(3) yes
C47 . H471 . O14 . 126 0.98 2.58 3.262(3) yes
C56 . H562 . O51 . 140 0.99 2.58 3.397(3) yes
O14 . H141 . O25 . 162 0.79 1.93 2.684(3) yes
O34 . H341 . O5 1_454 166 0.84 1.91 2.741(3) yes
O54 . H541 . O33 1_556 159 0.81 2.05 2.818(3) yes




#==============================================================================
# start Validation Reply Form
#==============================================================================
_vrf_PLAT601_3b                  
;
PROBLEM: Structure Contains Solvent Accessible VOIDS of .         88 Ang3
RESPONSE: The structure was examined carefully for electron density in the 
void space, but none was found.  PLATON/SQUEEZE was also used to examine the
contents of the void space, and although a small amount of electron density 
was found, allowing for this in the refinement made no significant difference
to the final model or statistics (including the Flack x parameter), so it was 
not used.
;
#==============================================================================
# end Validation Reply Form
#==============================================================================
