# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2014

#######################################################################
#
#                 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
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
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# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_1

_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                   8.0777(5)
_cell_length_b                   8.1703(5)
_cell_length_c                   17.9004(11)
_cell_angle_alpha                83.481(2)
_cell_angle_beta                 87.961(2)
_cell_angle_gamma                67.919(2)
_cell_volume                     1087.62(12)

_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'
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'
Se -0.7943 1.1372 17.0006 2.4098 5.8196 0.2726 3.9731 15.2372 4.3543 43.8163
2.8409 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            2

# Given Formula = C28 H18 N2 S2 Se1 
# Dc =      1.60 Fooo =    532.00 Mu =     42.87 M =    525.56
# Found Formula = C28 H18 N2 S2 Se1 
# Dc =      1.60 FOOO =    532.00 Mu =     42.87 M =    525.56

_chemical_formula_sum            'C28 H18 N2 S2 Se1'
_chemical_formula_moiety         'C28 H18 N2 S2 Se1'
_chemical_compound_source        ?
_chemical_formula_weight         525.56


_cell_measurement_reflns_used    9986
_cell_measurement_theta_min      2
_cell_measurement_theta_max      68
_cell_measurement_temperature    123

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_min          0.090
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_max          0.220

_exptl_crystal_density_diffrn    1.605
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             532
_exptl_absorpt_coefficient_mu    4.287

# Sheldrick geometric approximatio 0.57 0.68 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_absorpt_correction_T_min  0.57
_exptl_absorpt_correction_T_max  0.68
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_measurement_method       'φ & ω scans'

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_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      123
_diffrn_reflns_number            14780
_reflns_number_total             3884
_diffrn_reflns_av_R_equivalents  0.023
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 3884 
# Theoretical number of reflections is about 7970 


_diffrn_reflns_theta_min         2.484
_diffrn_reflns_theta_max         68.259
_diffrn_measured_fraction_theta_max 0.975

_diffrn_reflns_theta_full        66.500
_diffrn_measured_fraction_theta_full 0.992


_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_reflns_limit_h_min              -9
_reflns_limit_h_max              9
_reflns_limit_k_min              -9
_reflns_limit_k_max              9
_reflns_limit_l_min              0
_reflns_limit_l_max              21

_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00

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

_refine_diff_density_min         -0.36
_refine_diff_density_max         0.49


# 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         3854
_refine_ls_number_restraints     0
_refine_ls_number_parameters     298
_oxford_refine_ls_R_factor_ref   0.0237
_refine_ls_wR_factor_ref         0.0253
_refine_ls_goodness_of_fit_ref   1.0649
_refine_ls_shift/su_max          0.0016335
_refine_ls_shift/su_mean         0.0002481


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        3868
_refine_ls_R_factor_all          0.0239
_refine_ls_wR_factor_all         0.0254

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                3864
_refine_ls_R_factor_gt           0.0239
_refine_ls_wR_factor_gt          0.0253

# 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 F
_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, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)] 
 where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)²]² 
 Ai are: 
 0.198 0.169 0.882E-01 
;

# 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
Se1 Se 0.166606(18) 0.246995(17) 0.303813(7) 0.0178 1.0000 Uani . . . . . .
N1 N 0.44055(15) 0.29369(15) 0.38775(6) 0.0201 1.0000 Uani . . . . . .
N2 N -0.04340(15) 0.42373(15) 0.17152(6) 0.0186 1.0000 Uani . . . . . .
S1 S 0.68103(5) 0.05911(5) 0.52199(2) 0.0278 1.0000 Uani . . . . . .
S2 S -0.29571(5) 0.32622(5) 0.082223(19) 0.0241 1.0000 Uani . . . . . .
C1 C 0.31468(17) 0.36619(18) 0.32878(7) 0.0179 1.0000 Uani . . . . . .
C2 C 0.28492(18) 0.51727(18) 0.28245(7) 0.0191 1.0000 Uani . . . . . .
C3 C 0.15405(18) 0.55315(18) 0.22503(7) 0.0195 1.0000 Uani . . . . . .
C4 C 0.07715(17) 0.43162(17) 0.22509(7) 0.0177 1.0000 Uani . . . . . .
C5 C 0.61262(18) 0.17603(17) 0.36976(8) 0.0197 1.0000 Uani . . . . . .
C6 C 0.66784(19) 0.16695(19) 0.29491(8) 0.0238 1.0000 Uani . . . . . .
C7 C 0.8363(2) 0.0504(2) 0.27595(9) 0.0279 1.0000 Uani . . . . . .
C8 C 0.9542(2) -0.0577(2) 0.33202(10) 0.0316 1.0000 Uani . . . . . .
C9 C 0.9018(2) -0.04760(19) 0.40624(9) 0.0283 1.0000 Uani . . . . . .
C10 C 0.73345(19) 0.06632(18) 0.42571(8) 0.0223 1.0000 Uani . . . . . .
C11 C 0.4902(2) 0.25447(19) 0.52450(8) 0.0226 1.0000 Uani . . . . . .
C12 C 0.4368(2) 0.3108(2) 0.59500(8) 0.0281 1.0000 Uani . . . . . .
C13 C 0.2825(2) 0.4565(2) 0.60377(8) 0.0295 1.0000 Uani . . . . . .
C14 C 0.1801(2) 0.5475(2) 0.54104(8) 0.0269 1.0000 Uani . . . . . .
C15 C 0.2337(2) 0.49305(19) 0.47011(8) 0.0224 1.0000 Uani . . . . . .
C16 C 0.38898(19) 0.34690(18) 0.46057(7) 0.0192 1.0000 Uani . . . . . .
C17 C 0.03447(18) 0.33514(17) 0.10737(7) 0.0184 1.0000 Uani . . . . . .
C18 C 0.2155(2) 0.29039(18) 0.09103(8) 0.0229 1.0000 Uani . . . . . .
C19 C 0.2898(2) 0.20121(19) 0.02892(8) 0.0259 1.0000 Uani . . . . . .
C20 C 0.1846(2) 0.15858(19) -0.01893(8) 0.0282 1.0000 Uani . . . . . .
C21 C 0.0034(2) 0.20554(19) -0.00381(8) 0.0255 1.0000 Uani . . . . . .
C22 C -0.07085(19) 0.28928(18) 0.05945(7) 0.0205 1.0000 Uani . . . . . .
C23 C -0.34996(18) 0.52411(18) 0.12513(7) 0.0193 1.0000 Uani . . . . . .
C24 C -0.52279(19) 0.6505(2) 0.11728(8) 0.0230 1.0000 Uani . . . . . .
C25 C -0.57411(19) 0.8014(2) 0.15446(8) 0.0245 1.0000 Uani . . . . . .
C26 C -0.45011(19) 0.82538(19) 0.19946(8) 0.0229 1.0000 Uani . . . . . .
C27 C -0.27556(18) 0.70144(18) 0.20610(7) 0.0203 1.0000 Uani . . . . . .
C28 C -0.22222(18) 0.54986(18) 0.16816(7) 0.0172 1.0000 Uani . . . . . .
H21 H 0.3482 0.5928 0.2870 0.0243 1.0000 Uiso R . . . . .
H31 H 0.1217 0.6537 0.1890 0.0253 1.0000 Uiso R . . . . .
H61 H 0.5861 0.2431 0.2562 0.0297 1.0000 Uiso R . . . . .
H71 H 0.8706 0.0463 0.2244 0.0347 1.0000 Uiso R . . . . .
H81 H 1.0691 -0.1370 0.3197 0.0386 1.0000 Uiso R . . . . .
H91 H 0.9821 -0.1189 0.4455 0.0361 1.0000 Uiso R . . . . .
H121 H 0.5086 0.2471 0.6375 0.0349 1.0000 Uiso R . . . . .
H131 H 0.2458 0.4953 0.6525 0.0377 1.0000 Uiso R . . . . .
H141 H 0.0705 0.6494 0.5457 0.0344 1.0000 Uiso R . . . . .
H151 H 0.1620 0.5574 0.4280 0.0274 1.0000 Uiso R . . . . .
H181 H 0.2920 0.3202 0.1230 0.0289 1.0000 Uiso R . . . . .
H191 H 0.4153 0.1690 0.0199 0.0331 1.0000 Uiso R . . . . .
H201 H 0.2366 0.0990 -0.0612 0.0356 1.0000 Uiso R . . . . .
H211 H -0.0723 0.1792 -0.0365 0.0323 1.0000 Uiso R . . . . .
H241 H -0.6043 0.6327 0.0857 0.0296 1.0000 Uiso R . . . . .
H251 H -0.6922 0.8886 0.1489 0.0299 1.0000 Uiso R . . . . .
H261 H -0.4831 0.9247 0.2260 0.0294 1.0000 Uiso R . . . . .
H271 H -0.1918 0.7216 0.2365 0.0245 1.0000 Uiso R . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.2194(2)
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
Se1 . C1 . 1.8951(13) yes
Se1 . C4 . 1.8851(13) yes
N1 . C1 . 1.4073(17) yes
N1 . C5 . 1.4119(18) yes
N1 . C16 . 1.4196(18) yes
N2 . C4 . 1.4141(17) yes
N2 . C17 . 1.4258(17) yes
N2 . C28 . 1.4230(18) yes
S1 . C10 . 1.7597(15) yes
S1 . C11 . 1.7569(15) yes
S2 . C22 . 1.7663(15) yes
S2 . C23 . 1.7668(14) yes
C1 . C2 . 1.352(2) yes
C2 . C3 . 1.4267(19) yes
C2 . H21 . 0.949 no
C3 . C4 . 1.355(2) yes
C3 . H31 . 0.943 no
C5 . C6 . 1.398(2) yes
C5 . C10 . 1.403(2) yes
C6 . C7 . 1.393(2) yes
C6 . H61 . 0.963 no
C7 . C8 . 1.388(2) yes
C7 . H71 . 0.955 no
C8 . C9 . 1.382(2) yes
C8 . H81 . 0.947 no
C9 . C10 . 1.388(2) yes
C9 . H91 . 0.953 no
C11 . C12 . 1.391(2) yes
C11 . C16 . 1.3983(19) yes
C12 . C13 . 1.381(2) yes
C12 . H121 . 0.950 no
C13 . C14 . 1.383(2) yes
C13 . H131 . 0.961 no
C14 . C15 . 1.393(2) yes
C14 . H141 . 0.970 no
C15 . C16 . 1.391(2) yes
C15 . H151 . 0.945 no
C17 . C18 . 1.397(2) yes
C17 . C22 . 1.402(2) yes
C18 . C19 . 1.391(2) yes
C18 . H181 . 0.968 no
C19 . C20 . 1.385(2) yes
C19 . H191 . 0.959 no
C20 . C21 . 1.392(2) yes
C20 . H201 . 0.946 no
C21 . C22 . 1.389(2) yes
C21 . H211 . 0.957 no
C23 . C24 . 1.390(2) yes
C23 . C28 . 1.3996(19) yes
C24 . C25 . 1.385(2) yes
C24 . H241 . 0.944 no
C25 . C26 . 1.390(2) yes
C25 . H251 . 0.952 no
C26 . C27 . 1.392(2) yes
C26 . H261 . 0.934 no
C27 . C28 . 1.396(2) yes
C27 . H271 . 0.955 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 . Se1 . C4 . 86.18(6) yes
C1 . N1 . C5 . 117.35(11) yes
C1 . N1 . C16 . 118.38(11) yes
C5 . N1 . C16 . 124.24(11) yes
C4 . N2 . C17 . 116.21(11) yes
C4 . N2 . C28 . 119.64(11) yes
C17 . N2 . C28 . 120.19(11) yes
C10 . S1 . C11 . 101.81(7) yes
C22 . S2 . C23 . 99.01(6) yes
N1 . C1 . Se1 . 120.77(10) yes
N1 . C1 . C2 . 127.61(12) yes
Se1 . C1 . C2 . 111.59(10) yes
C1 . C2 . C3 . 115.15(12) yes
C1 . C2 . H21 . 122.6 no
C3 . C2 . H21 . 122.3 no
C2 . C3 . C4 . 115.41(12) yes
C2 . C3 . H31 . 123.4 no
C4 . C3 . H31 . 121.2 no
N2 . C4 . C3 . 127.86(12) yes
N2 . C4 . Se1 . 120.24(10) yes
C3 . C4 . Se1 . 111.66(10) yes
N1 . C5 . C6 . 120.45(12) yes
N1 . C5 . C10 . 121.56(13) yes
C6 . C5 . C10 . 117.99(13) yes
C5 . C6 . C7 . 121.32(14) yes
C5 . C6 . H61 . 118.4 no
C7 . C6 . H61 . 120.2 no
C6 . C7 . C8 . 119.96(15) yes
C6 . C7 . H71 . 119.7 no
C8 . C7 . H71 . 120.4 no
C7 . C8 . C9 . 119.13(14) yes
C7 . C8 . H81 . 120.6 no
C9 . C8 . H81 . 120.3 no
C8 . C9 . C10 . 121.39(14) yes
C8 . C9 . H91 . 120.2 no
C10 . C9 . H91 . 118.4 no
S1 . C10 . C5 . 123.14(11) yes
S1 . C10 . C9 . 116.64(11) yes
C5 . C10 . C9 . 120.19(14) yes
S1 . C11 . C12 . 116.56(11) yes
S1 . C11 . C16 . 123.17(11) yes
C12 . C11 . C16 . 120.20(14) yes
C11 . C12 . C13 . 121.22(14) yes
C11 . C12 . H121 . 118.7 no
C13 . C12 . H121 . 120.1 no
C12 . C13 . C14 . 119.07(14) yes
C12 . C13 . H131 . 121.1 no
C14 . C13 . H131 . 119.8 no
C13 . C14 . C15 . 120.08(15) yes
C13 . C14 . H141 . 120.8 no
C15 . C14 . H141 . 119.1 no
C14 . C15 . C16 . 121.35(14) yes
C14 . C15 . H151 . 118.7 no
C16 . C15 . H151 . 119.9 no
N1 . C16 . C11 . 121.61(13) yes
N1 . C16 . C15 . 120.33(12) yes
C11 . C16 . C15 . 118.07(13) yes
N2 . C17 . C18 . 121.54(12) yes
N2 . C17 . C22 . 119.99(12) yes
C18 . C17 . C22 . 118.47(13) yes
C17 . C18 . C19 . 120.72(14) yes
C17 . C18 . H181 . 120.5 no
C19 . C18 . H181 . 118.7 no
C18 . C19 . C20 . 120.59(14) yes
C18 . C19 . H191 . 119.0 no
C20 . C19 . H191 . 120.4 no
C19 . C20 . C21 . 119.06(13) yes
C19 . C20 . H201 . 119.7 no
C21 . C20 . H201 . 121.2 no
C20 . C21 . C22 . 120.77(14) yes
C20 . C21 . H211 . 120.6 no
C22 . C21 . H211 . 118.7 no
S2 . C22 . C17 . 120.00(11) yes
S2 . C22 . C21 . 119.56(11) yes
C17 . C22 . C21 . 120.33(13) yes
S2 . C23 . C24 . 118.79(11) yes
S2 . C23 . C28 . 120.31(11) yes
C24 . C23 . C28 . 120.87(13) yes
C23 . C24 . C25 . 120.52(13) yes
C23 . C24 . H241 . 119.0 no
C25 . C24 . H241 . 120.4 no
C24 . C25 . C26 . 119.08(13) yes
C24 . C25 . H251 . 120.7 no
C26 . C25 . H251 . 120.2 no
C25 . C26 . C27 . 120.67(14) yes
C25 . C26 . H261 . 120.3 no
C27 . C26 . H261 . 119.0 no
C26 . C27 . C28 . 120.60(13) yes
C26 . C27 . H271 . 119.3 no
C28 . C27 . H271 . 120.1 no
N2 . C28 . C23 . 119.73(12) yes
N2 . C28 . C27 . 122.09(12) yes
C23 . C28 . C27 . 118.18(13) yes


_iucr_refine_instruction_details_constraints 
;
#
# Punched on 05/11/13 at 14:53:40
#
#LIST     12                                                                    
BLOCK SCALE X'S, U'S 
RIDE C   (   2,X'S) H   (  21,X'S) 
RIDE C   (   3,X'S) H   (  31,X'S) 
RIDE C   (   6,X'S) H   (  61,X'S) 
RIDE C   (   7,X'S) H   (  71,X'S) 
RIDE C   (   8,X'S) H   (  81,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) 
RIDE C   (  15,X'S) H   ( 151,X'S) 
RIDE C   (  18,X'S) H   ( 181,X'S) 
RIDE C   (  19,X'S) H   ( 191,X'S) 
RIDE C   (  20,X'S) H   ( 201,X'S) 
RIDE C   (  21,X'S) H   ( 211,X'S) 
RIDE C   (  24,X'S) H   ( 241,X'S) 
RIDE C   (  25,X'S) H   ( 251,X'S) 
RIDE C   (  26,X'S) H   ( 261,X'S) 
RIDE C   (  27,X'S) H   ( 271,X'S) 
END                                                                             
;


_iucr_refine_instruction_details_restraints 
;
#
# Punched on 05/11/13 at 14:53:40
#
#LIST     16                                                                    
NO 
REM   HREST   START (DO NOT REMOVE THIS LINE) 
REM   HREST   END (DO NOT REMOVE THIS LINE) 
END                                                                             
;
_database_code_depnum_ccdc_archive 'CCDC 1002373'
