# Electronic Supplementary Material (ESI) for Chemical Communications
# This journal is © The Royal Society of Chemistry 2013


#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication 
#  deposited with the CCDC, and may include chemical, crystal,   
#  experimental, refinement, atomic coordinates, 
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted. 
# 
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material 
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#  except for the purpose of generating routine backup copies 
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#  data retrieval see:
#                         www.ccdc.cam.ac.uk 
#
#  Bona fide researchers may freely download Mercury and enCIFer
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data_Dansylamine
_database_code_depnum_ccdc_archive 'CCDC 916576'
#TrackingRef '16319_web_deposit_cif_file_0_RicahrdC.Knighton_1355937861.publish.cif'
#==============================================================================
_exptl_special_details           
;
The crystal was
placed in the cold stream of an Oxford
Cryosystems open-flow nitrogen cryostat (Cosier &
Glazer, 1986) with a nominal stability of 0.1K.
Cosier, J. & Glazer, A.M., 1986. J. Appl. Cryst. 105-107.
;
_refine_special_details          
;
?
;
#---------------------------------------------------------------
# _oxford_ data items, April 2010:
# There is some uncertainty about the correct way of forming local data
# names, e.g.
# _atom_site_special_shape_oxford
# or
# _oxford_atom_site_special_shape
# see:
# http://www.iucr.org/resources/cif/spec/version1.1/semantics#namespace
# A reserved prefix, e.g. foo, must be used in the following way
# " If the data file contains items defined in a DDL1 dictionary, the
# local data names assigned under the reserved prefix must contain it as
# their first component, e.g. _foo_atom_site_my_item. "
# However, this seems to say the opposite:
# http://www.iucr.org/__data/iucr/cif/standard/cifstd8.html
# According to advice from the IUCr, CRYSTALS is correct
#---------------------------------------------------------------
# End of 'script/refcif.dat'
#end of refcif
_cell_length_a                   8.0889(2)
_cell_length_b                   11.4745(3)
_cell_length_c                   15.4252(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1431.71(7)
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 c n '
_symmetry_space_group_name_Hall  'P -2n 2a'
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x+1/2,y+1/2,-z+1/2
x+1/2,-y,-z
x,-y+1/2,z+1/2
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 0.0033 0.0016 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 0.0061 0.0033 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 0.0106 0.0060 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 0.1246 0.1234 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            4
# Given Formula = C14 H19 N3 O2
# Dc = 1.21 Fooo = 624.00 Mu = 0.83 M = 261.32
# Found Formula = C14 H19 N3 O2 S1
# Dc = 1.36 FOOO = 624.00 Mu = 2.32 M = 293.39
_chemical_formula_sum            'C14 H19 N3 O2 S'
_chemical_formula_moiety         'C14 H19 N3 O2 S'
_chemical_compound_source        synthesised
_chemical_formula_weight         293.39
_cell_measurement_reflns_used    1842
_cell_measurement_theta_min      0.998
_cell_measurement_theta_max      27.485
_cell_measurement_temperature    150
_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_size_min          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_max          0.8
_exptl_crystal_density_diffrn    1.361
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000):
_exptl_crystal_F_000             624
_exptl_absorpt_coefficient_mu    0.232
# Sheldrick geometric approximatio 0.79 0.79
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_absorpt_correction_T_min  0.79
_exptl_absorpt_correction_T_max  0.79
# For a Kappa CCD, set Tmin to 1.0 and
# Tmax to the ratio of max:min frame scales in scale_all.log
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_device       "95mm CCD camera on \k-goniostat'"
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_method       \w
# If a reference occurs more than once, delete the author
# and date from subsequent references.
_computing_data_collection       'COLLECT (Nonius, 2001).'
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_reduction        
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_diffrn_standards_interval_time  0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_diffrn_standards_decay_%        0
_diffrn_ambient_temperature      150
_diffrn_reflns_number            3108
_reflns_number_total             3108
_diffrn_reflns_av_R_equivalents  0.000
# Number of reflections without Friedels Law is 3108
# Number of reflections with Friedels Law is 1697
# Theoretical number of reflections is about 1641
_diffrn_reflns_theta_min         3.081
_diffrn_reflns_theta_max         27.477
_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        27.477
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       20
_reflns_limit_h_min              -10
_reflns_limit_h_max              10
_reflns_limit_k_min              0
_reflns_limit_k_max              14
_reflns_limit_l_min              0
_reflns_limit_l_max              20
_oxford_diffrn_Wilson_B_factor   1.58
_oxford_diffrn_Wilson_scale      1.77
_atom_sites_solution_primary     Other #heavy,direct,difmap,geom
# _atom_sites_solution_secondary difmap
_atom_sites_solution_hydrogens   difmap
_refine_diff_density_min         -0.29
_refine_diff_density_max         0.23
# 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         3101
_refine_ls_number_restraints     1
_refine_ls_number_parameters     181
_oxford_refine_ls_R_factor_ref   0.0423
_refine_ls_wR_factor_ref         0.0873
_refine_ls_goodness_of_fit_ref   0.8914
_refine_ls_shift/su_max          0.0002214
_refine_ls_shift/su_mean         0.0000164
# The values computed from all data
_oxford_reflns_number_all        3101
_refine_ls_R_factor_all          0.0423
_refine_ls_wR_factor_all         0.0873
# The values computed with a 2 sigma cutoff - a la SHELX
_reflns_threshold_expression     I>2.0\s(I)
_reflns_number_gt                2832
_refine_ls_R_factor_gt           0.0366
_refine_ls_wR_factor_gt          0.0815
# 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 unk
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr # none, undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982)
[weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)]
where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax
Method = Robust Weighting (Prince, 1982)
W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^
A~i~ are:
24.1 37.3 21.3 8.43 1.77
;
# Insert your own references if required - in alphabetical order
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
H21 H 0.8111 0.2317 0.1569 0.0445 1.0000 Uiso R . . . . .
H22 H 0.6913 0.3037 0.2144 0.0445 1.0000 Uiso R . . . . .
H23 H 0.6288 0.2492 0.1284 0.0445 1.0000 Uiso R . . . . .
H24 H 0.8079 0.0369 0.1513 0.0360 1.0000 Uiso R . . . . .
H25 H 0.6851 -0.0386 0.2044 0.0360 1.0000 Uiso R . . . . .
H26 H 0.6255 0.0253 0.1214 0.0360 1.0000 Uiso R . . . . .
H27 H 0.3866 0.0102 0.1776 0.0302 1.0000 Uiso R . . . . .
H28 H 0.1187 0.0207 0.2358 0.0313 1.0000 Uiso R . . . . .
H29 H 0.2012 -0.0897 0.5573 0.0500 1.0000 Uiso R . . . . .
H30 H 0.0559 0.1455 0.3486 0.0274 1.0000 Uiso R . . . . .
H31 H 0.6930 0.2647 0.3459 0.0255 1.0000 Uiso R . . . . .
H32 H 0.6429 0.3867 0.4623 0.0263 1.0000 Uiso R . . . . .
H33 H 0.3728 0.4021 0.5198 0.0264 1.0000 Uiso R . . . . .
H34 H -0.0566 0.1289 0.5038 0.0500 1.0000 Uiso R . . . . .
H35 H 0.0501 0.0764 0.6376 0.0431 1.0000 Uiso R . . . . .
H36 H 0.1506 0.1914 0.6424 0.0431 1.0000 Uiso R . . . . .
H37 H 0.3220 0.0263 0.6377 0.0510 1.0000 Uiso R . . . . .
H38 H 0.3581 0.1118 0.5622 0.0510 1.0000 Uiso R . . . . .
H39 H 0.2199 0.0014 0.4731 0.0500 1.0000 Uiso R . . . . .
N1 N 0.2572(3) -0.0369(2) 0.52329(18) 0.0470 1.0000 Uani . . . . . .
C2 C 0.2798(4) 0.0587(3) 0.58557(19) 0.0419 1.0000 Uani . . . . . .
C3 C 0.1229(3) 0.1266(2) 0.60694(16) 0.0353 1.0000 Uani . . . . . .
N4 N 0.0379(2) 0.17006(16) 0.53036(13) 0.0262 1.0000 Uani . . . . . .
S5 S 0.07291(11) 0.29681(4) 0.49054(3) 0.0197 1.0000 Uani . . . . . .
O6 O 0.0923(2) 0.37990(13) 0.55942(10) 0.0278 1.0000 Uani . . . . . .
O7 O -0.0532(2) 0.31715(15) 0.42677(11) 0.0279 1.0000 Uani . . . . . .
C8 C 0.2676(3) 0.28695(18) 0.43772(13) 0.0185 1.0000 Uani . . . . . .
C9 C 0.3942(3) 0.35152(18) 0.47237(14) 0.0207 1.0000 Uani . . . . . .
C10 C 0.5549(3) 0.34292(18) 0.43770(13) 0.0218 1.0000 Uani . . . . . .
C11 C 0.5839(3) 0.27137(16) 0.36816(12) 0.0205 1.0000 Uani . . . . . .
C12 C 0.4551(3) 0.20680(18) 0.32859(13) 0.0183 1.0000 Uani . . . . . .
C13 C 0.2916(3) 0.21215(18) 0.36424(13) 0.0180 1.0000 Uani . . . . . .
C14 C 0.1653(3) 0.14172(19) 0.32637(14) 0.0229 1.0000 Uani . . . . . .
C15 C 0.2030(3) 0.0688(2) 0.25938(15) 0.0248 1.0000 Uani . . . . . .
C16 C 0.3637(3) 0.06246(19) 0.22386(14) 0.0243 1.0000 Uani . . . . . .
C17 C 0.4887(3) 0.13238(19) 0.25550(13) 0.0209 1.0000 Uani . . . . . .
N18 N 0.6523(3) 0.13181(17) 0.22253(13) 0.0246 1.0000 Uani . . . . . .
C19 C 0.6966(3) 0.0299(2) 0.17032(15) 0.0293 1.0000 Uani . . . . . .
C20 C 0.7002(4) 0.2386(2) 0.17664(18) 0.0358 1.0000 Uani . . . . . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
N1 0.0468(15) 0.0283(12) 0.0658(17) 0.0133(11) 0.0207(13) 0.0127(10)
C2 0.0384(15) 0.0407(15) 0.0466(16) 0.0179(12) 0.0035(13) 0.0140(13)
C3 0.0414(16) 0.0337(13) 0.0307(12) 0.0107(10) 0.0077(10) 0.0082(10)
N4 0.0240(11) 0.0224(9) 0.0322(10) 0.0052(7) 0.0046(7) 0.0004(7)
S5 0.01464(19) 0.01899(19) 0.0254(2) 0.00070(19) 0.0017(2) 0.0012(2)
O6 0.0230(8) 0.0261(7) 0.0343(8) -0.0089(6) 0.0058(7) 0.0002(7)
O7 0.0178(7) 0.0312(9) 0.0349(9) 0.0059(7) -0.0017(7) 0.0027(7)
C8 0.0165(9) 0.0190(9) 0.0201(9) 0.0009(8) 0.0002(8) 0.0006(8)
C9 0.0199(10) 0.0196(10) 0.0225(10) -0.0023(8) -0.0014(8) 0.0007(8)
C10 0.0190(10) 0.0235(9) 0.0228(9) -0.0021(7) -0.0029(8) -0.0010(9)
C11 0.0159(9) 0.0227(9) 0.0229(9) -0.0013(7) 0.0008(9) -0.0009(9)
C12 0.0177(9) 0.0191(9) 0.0181(9) 0.0023(8) -0.0013(7) -0.0011(8)
C13 0.0178(9) 0.0177(9) 0.0184(9) 0.0020(7) -0.0011(7) -0.0023(8)
C14 0.0177(9) 0.0273(11) 0.0236(10) 0.0016(9) -0.0018(8) -0.0050(8)
C15 0.0254(11) 0.0246(11) 0.0243(10) -0.0009(9) -0.0045(9) -0.0062(9)
C16 0.0301(11) 0.0223(10) 0.0206(10) -0.0022(8) 0.0008(9) -0.0034(9)
C17 0.0222(10) 0.0207(10) 0.0198(10) 0.0012(8) -0.0003(8) 0.0009(8)
N18 0.0247(9) 0.0236(9) 0.0254(9) -0.0052(8) 0.0060(8) -0.0019(8)
C19 0.0287(12) 0.0325(12) 0.0266(11) -0.0096(10) 0.0032(9) 0.0040(10)
C20 0.0404(15) 0.0354(13) 0.0315(12) -0.0036(11) 0.0140(11) -0.0102(11)
_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.6087(13)
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
H21 . C20 . 0.950 no
H22 . C20 . 0.950 no
H23 . C20 . 0.950 no
H24 . C19 . 0.950 no
H25 . C19 . 0.950 no
H26 . C19 . 0.950 no
H27 . C16 . 0.950 no
H28 . C15 . 0.950 no
H29 . N1 . 0.921 no
H30 . C14 . 0.950 no
H31 . C11 . 0.950 no
H32 . C10 . 0.950 no
H33 . C9 . 0.950 no
H34 . N4 . 0.988 no
H35 . C3 . 0.950 no
H36 . C3 . 0.950 no
H37 . C2 . 0.950 no
H38 . C2 . 0.950 no
H39 . N1 . 0.940 no
N1 . C2 . 1.470(4) yes
C2 . C3 . 1.526(4) yes
C3 . N4 . 1.455(3) yes
N4 . S5 . 1.6040(19) yes
S5 . O6 . 1.4362(15) yes
S5 . O7 . 1.4363(17) yes
S5 . C8 . 1.776(2) yes
C8 . C9 . 1.373(3) yes
C8 . C13 . 1.435(3) yes
C9 . C10 . 1.409(3) yes
C10 . C11 . 1.371(3) yes
C11 . C12 . 1.417(3) yes
C12 . C13 . 1.434(3) yes
C12 . C17 . 1.440(3) yes
C13 . C14 . 1.428(3) yes
C14 . C15 . 1.364(3) yes
C15 . C16 . 1.413(3) yes
C16 . C17 . 1.379(3) yes
C17 . N18 . 1.418(3) yes
N18 . C19 . 1.464(3) yes
N18 . C20 . 1.467(3) yes
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
H39 . N1 . H29 . 128.2 no
H39 . N1 . C2 . 103.3 no
H29 . N1 . C2 . 100.4 no
N1 . C2 . H38 . 108.3 no
N1 . C2 . H37 . 107.8 no
H38 . C2 . H37 . 109.5 no
N1 . C2 . C3 . 114.8(2) yes
H38 . C2 . C3 . 108.0 no
H37 . C2 . C3 . 108.4 no
C2 . C3 . H36 . 109.1 no
C2 . C3 . H35 . 108.3 no
H36 . C3 . H35 . 109.5 no
C2 . C3 . N4 . 113.1(2) yes
H36 . C3 . N4 . 108.1 no
H35 . C3 . N4 . 108.6 no
C3 . N4 . H34 . 122.6 no
C3 . N4 . S5 . 122.58(17) yes
H34 . N4 . S5 . 114.3 no
N4 . S5 . O6 . 109.75(10) yes
N4 . S5 . O7 . 106.51(10) yes
O6 . S5 . O7 . 118.45(10) yes
N4 . S5 . C8 . 105.93(10) yes
O6 . S5 . C8 . 106.54(10) yes
O7 . S5 . C8 . 109.02(10) yes
S5 . C8 . C9 . 116.66(16) yes
S5 . C8 . C13 . 121.37(15) yes
C9 . C8 . C13 . 121.94(19) yes
H33 . C9 . C8 . 119.6 no
H33 . C9 . C10 . 120.2 no
C8 . C9 . C10 . 120.20(19) yes
C9 . C10 . H32 . 120.2 no
C9 . C10 . C11 . 119.8(2) yes
H32 . C10 . C11 . 120.0 no
H31 . C11 . C10 . 119.4 no
H31 . C11 . C12 . 119.0 no
C10 . C11 . C12 . 121.6(2) yes
C11 . C12 . C13 . 119.38(18) yes
C11 . C12 . C17 . 120.61(19) yes
C13 . C12 . C17 . 119.96(19) yes
C8 . C13 . C12 . 116.99(18) yes
C8 . C13 . C14 . 124.38(19) yes
C12 . C13 . C14 . 118.62(19) yes
C13 . C14 . H30 . 119.6 no
C13 . C14 . C15 . 119.8(2) yes
H30 . C14 . C15 . 120.6 no
H28 . C15 . C14 . 119.1 no
H28 . C15 . C16 . 118.8 no
C14 . C15 . C16 . 122.1(2) yes
C15 . C16 . H27 . 120.2 no
C15 . C16 . C17 . 120.5(2) yes
H27 . C16 . C17 . 119.4 no
C12 . C17 . C16 . 118.9(2) yes
C12 . C17 . N18 . 117.34(19) yes
C16 . C17 . N18 . 123.7(2) yes
C17 . N18 . C19 . 115.44(19) yes
C17 . N18 . C20 . 114.6(2) yes
C19 . N18 . C20 . 109.67(19) yes
N18 . C19 . H26 . 109.4 no
N18 . C19 . H25 . 109.4 no
H26 . C19 . H25 . 109.5 no
N18 . C19 . H24 . 109.5 no
H26 . C19 . H24 . 109.5 no
H25 . C19 . H24 . 109.5 no
N18 . C20 . H23 . 108.9 no
N18 . C20 . H22 . 109.9 no
H23 . C20 . H22 . 109.5 no
N18 . C20 . H21 . 109.6 no
H23 . C20 . H21 . 109.5 no
H22 . C20 . H21 . 109.5 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
N1 . H29 . C11 3_456 166.73(7) 0.921 2.563 3.465(3) yes
C14 . H30 . O7 . 122.98(6) 0.950 2.473 3.094(3) yes
C11 . H31 . O7 1_655 124.59(6) 0.950 2.477 3.116(3) yes
N4 . H34 . N1 3_456 167.83(10) 0.988 1.885 2.859(3) yes
_iucr_refine_instruction_details_constraints 
;
#
# Punched on 23/05/12 at 18:23:54
#
#LIST 12
BLOCK SCALE X'S, U'S
RIDE N ( 1,X'S) H ( 39,X'S) H ( 29,X'S)
RIDE C ( 2,X'S) H ( 38,X'S) H ( 37,X'S)
RIDE C ( 3,X'S) H ( 36,X'S) H ( 35,X'S)
RIDE N ( 4,X'S) H ( 34,X'S)
RIDE C ( 9,X'S) H ( 33,X'S)
RIDE C ( 10,X'S) H ( 32,X'S)
RIDE C ( 11,X'S) H ( 31,X'S)
RIDE C ( 14,X'S) H ( 30,X'S)
RIDE C ( 15,X'S) H ( 28,X'S)
RIDE C ( 16,X'S) H ( 27,X'S)
RIDE C ( 19,X'S) H ( 26,X'S) H ( 25,X'S) H ( 24,X'S)
RIDE C ( 20,X'S) H ( 23,X'S) H ( 22,X'S) H ( 21,X'S)
END
;
_iucr_refine_instruction_details_restraints 
;
#
# Punched on 23/05/12 at 18:23:54
#
#LIST 16
NO
REM HREST START (DO NOT REMOVE THIS LINE)
REM HREST END (DO NOT REMOVE THIS LINE)
END
;