# Electronic Supplementary Material (ESI) for ChemComm.
# 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_5
_database_code_depnum_ccdc_archive 'CCDC 1453796'
_audit_update_record             
;
2016-02-16 deposited with the CCDC.
2016-03-21 downloaded from the CCDC.
;
#==============================================================================

_audit_creation_date             2016-01-08
_audit_creation_method           CRYSTALS_ver_14.43

_oxford_structure_analysis_title '013pck15 in C2'
_chemical_melting_point          'not measured'

_cell_length_a                   38.8020(11)
_cell_length_b                   5.04894(13)
_cell_length_c                   10.7810(3)
_cell_angle_alpha                90
_cell_angle_beta                 94.337(2)
_cell_angle_gamma                90
_cell_volume                     2106.05(10)

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2 1 '
_symmetry_space_group_name_Hall  'C 2y'
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x+1/2,y+1/2,z
-x,y,-z
-x+1/2,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'
Br -0.6763 1.2805 17.1789 2.1723 5.2358 16.5796 5.6377 0.2609 3.9851 41.4328
2.9557 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            4

# Given Formula = C21 H17 Br1 N4 O5 S1 
# Dc =      1.63 Fooo =   1048.00 Mu =     39.66 M =    517.36
# Found Formula = C21 H17 Br1 N4 O5 S1 
# Dc =      1.63 FOOO =   1048.00 Mu =     39.66 M =    517.36

_chemical_formula_sum            'C21 H17 Br1 N4 O5 S1'
_chemical_formula_moiety         'C21 H17 Br1 N4 O5 S1'
_chemical_compound_source        synthesis
_chemical_formula_weight         517.36


_cell_measurement_reflns_used    4336
_cell_measurement_theta_min      6
_cell_measurement_theta_max      27
_cell_measurement_temperature    150

_exptl_crystal_description       needle
_exptl_crystal_colour            clear_pale_colourless
_exptl_crystal_size_min          0.040
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_max          0.160

_exptl_crystal_density_diffrn    1.632
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             1048
_exptl_absorpt_coefficient_mu    3.966

# Sheldrick geometric approximatio 0.73 0.85 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlis, (Oxford Diffraction, 2002)'
_exptl_absorpt_correction_T_min  0.78
_exptl_absorpt_correction_T_max  0.85
_diffrn_measurement_device_type  'Oxford Diffraction SuperNova'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_measurement_method       ω/2θ

# 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       'CrysAlis, (Oxford Diffraction, 2002)'
_computing_data_reduction        'CrysAlis, (Oxford Diffraction, 2002)'
_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            20409
_reflns_number_total             4336
_diffrn_reflns_av_R_equivalents  0.027
# Number of reflections without Friedels Law is 4336 
# Number of reflections with Friedels Law is 2468 
# Theoretical number of reflections is about 2220 


_diffrn_reflns_theta_min         4.112
_diffrn_reflns_theta_max         76.769
_diffrn_measured_fraction_theta_max 0.993

_diffrn_reflns_theta_full        72.562
_diffrn_measured_fraction_theta_full 1.000


_diffrn_reflns_limit_h_min       -48
_diffrn_reflns_limit_h_max       48
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_reflns_limit_h_min              -48
_reflns_limit_h_max              48
_reflns_limit_k_min              -6
_reflns_limit_k_max              6
_reflns_limit_l_min              0
_reflns_limit_l_max              13

_oxford_diffrn_Wilson_B_factor   2.54
_oxford_diffrn_Wilson_scale      0.07

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

_refine_diff_density_min         -0.27
_refine_diff_density_max         0.27


# 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         4322
_refine_ls_number_restraints     1
_refine_ls_number_parameters     290
_oxford_refine_ls_R_factor_ref   0.0304
_refine_ls_wR_factor_ref         0.0792
_refine_ls_goodness_of_fit_ref   0.9493
_refine_ls_shift/su_max          0.0005642
_refine_ls_shift/su_mean         0.0000530


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        4322
_refine_ls_R_factor_all          0.0304
_refine_ls_wR_factor_all         0.0792

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                4281
_refine_ls_R_factor_gt           0.0303
_refine_ls_wR_factor_gt          0.0790

_refine_ls_abs_structure_Flack   -0.013(10)
_refine_ls_abs_structure_details 'Flack (1983), 1868 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, 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: 
 0.293E+04 0.508E+04 0.330E+04 0.154E+04 408. 
;

# 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
Br1 Br 0.439649(4) -0.25576(9) 0.785392(15) 0.0356 1.0000 Uani . . . . . .
C2 C 0.40230(5) -0.0122(4) 0.77912(16) 0.0297 1.0000 Uani . . . . . .
N3 N 0.39933(4) 0.1440(4) 0.67984(13) 0.0271 1.0000 Uani . . . . . .
C4 C 0.37383(4) 0.3227(4) 0.67443(14) 0.0262 1.0000 Uani . . . . . .
N5 N 0.37319(4) 0.4842(4) 0.56879(14) 0.0247 1.0000 Uani . . . . . .
C6 C 0.34920(4) 0.6739(4) 0.53493(15) 0.0252 1.0000 Uani . . . . . .
O7 O 0.32441(3) 0.7431(4) 0.58802(11) 0.0347 1.0000 Uani . . . . . .
N8 N 0.35879(3) 0.7819(3) 0.41962(13) 0.0256 1.0000 Uani . . . . . .
S9 S 0.330944(10) 0.96954(11) 0.33500(4) 0.0255 1.0000 Uani . . . . . .
O10 O 0.31948(4) 1.1732(3) 0.41424(14) 0.0345 1.0000 Uani . . . . . .
O11 O 0.34737(4) 1.0392(3) 0.22504(13) 0.0339 1.0000 Uani . . . . . .
C12 C 0.29398(4) 0.7744(4) 0.29101(14) 0.0243 1.0000 Uani . . . . . .
C13 C 0.26676(4) 0.7861(5) 0.36953(15) 0.0309 1.0000 Uani . . . . . .
C14 C 0.23615(5) 0.6523(5) 0.34018(18) 0.0364 1.0000 Uani . . . . . .
C15 C 0.23199(5) 0.4987(5) 0.23459(16) 0.0385 1.0000 Uani . . . . . .
C16 C 0.25812(5) 0.4883(5) 0.15299(16) 0.0350 1.0000 Uani . . . . . .
C17 C 0.28857(4) 0.6281(4) 0.18163(15) 0.0255 1.0000 Uani . . . . . .
N18 N 0.31392(4) 0.6139(4) 0.08637(13) 0.0306 1.0000 Uani . . . . . .
O19 O 0.34364(3) 0.5601(3) 0.11680(11) 0.0331 1.0000 Uani . . . . . .
O20 O 0.30268(4) 0.6494(6) -0.02094(14) 0.0697 1.0000 Uani . . . . . .
C21 C 0.38629(4) 0.6202(4) 0.36734(15) 0.0235 1.0000 Uani . . . . . .
C22 C 0.39923(5) 0.4526(5) 0.48010(15) 0.0316 1.0000 Uani . . . . . .
C23 C 0.41586(5) 0.7770(5) 0.3161(2) 0.0402 1.0000 Uani . . . . . .
C24 C 0.44056(5) 0.5833(5) 0.2628(2) 0.0347 1.0000 Uani . . . . . .
C25 C 0.43254(5) 0.4686(6) 0.14688(19) 0.0442 1.0000 Uani . . . . . .
C26 C 0.45397(6) 0.2800(7) 0.09909(19) 0.0495 1.0000 Uani . . . . . .
C27 C 0.48409(6) 0.2052(6) 0.1673(2) 0.0459 1.0000 Uani . . . . . .
C28 C 0.49259(5) 0.3180(6) 0.2822(2) 0.0446 1.0000 Uani . . . . . .
C29 C 0.47116(5) 0.5090(5) 0.3297(2) 0.0404 1.0000 Uani . . . . . .
C30 C 0.35070(5) 0.3533(5) 0.76690(16) 0.0319 1.0000 Uani . . . . . .
C31 C 0.35489(5) 0.1817(5) 0.86848(17) 0.0372 1.0000 Uani . . . . . .
C32 C 0.38100(6) -0.0063(5) 0.87653(17) 0.0363 1.0000 Uani . . . . . .
H131 H 0.2697 0.8867 0.4412 0.0366 1.0000 Uiso R . . . . .
H141 H 0.2183 0.6630 0.3940 0.0430 1.0000 Uiso R . . . . .
H151 H 0.2116 0.3995 0.2173 0.0453 1.0000 Uiso R . . . . .
H161 H 0.2537 0.3895 0.0805 0.0442 1.0000 Uiso R . . . . .
H211 H 0.3754 0.4996 0.3006 0.0265 1.0000 Uiso R . . . . .
H221 H 0.4004 0.2646 0.4565 0.0366 1.0000 Uiso R . . . . .
H222 H 0.4229 0.5018 0.5196 0.0368 1.0000 Uiso R . . . . .
H231 H 0.4076 0.8955 0.2554 0.0483 1.0000 Uiso R . . . . .
H232 H 0.4272 0.8803 0.3826 0.0470 1.0000 Uiso R . . . . .
H251 H 0.4118 0.5199 0.0986 0.0531 1.0000 Uiso R . . . . .
H261 H 0.4490 0.2040 0.0186 0.0615 1.0000 Uiso R . . . . .
H271 H 0.4979 0.0727 0.1389 0.0550 1.0000 Uiso R . . . . .
H281 H 0.5125 0.2710 0.3260 0.0552 1.0000 Uiso R . . . . .
H291 H 0.4774 0.5906 0.4021 0.0485 1.0000 Uiso R . . . . .
H301 H 0.3336 0.4803 0.7597 0.0361 1.0000 Uiso R . . . . .
H311 H 0.3392 0.1940 0.9336 0.0454 1.0000 Uiso R . . . . .
H321 H 0.3840 -0.1172 0.9406 0.0434 1.0000 Uiso R . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          3.91(4)
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
Br1 . C2 . 1.898(2) yes
C2 . N3 . 1.327(3) yes
C2 . C32 . 1.385(3) yes
N3 . C4 . 1.337(2) yes
C4 . N5 . 1.399(2) yes
C4 . C30 . 1.399(2) yes
N5 . C6 . 1.366(2) yes
N5 . C22 . 1.451(2) yes
C6 . O7 . 1.207(2) yes
C6 . N8 . 1.432(2) yes
N8 . S9 . 1.6577(16) yes
N8 . C21 . 1.488(2) yes
S9 . O10 . 1.4293(14) yes
S9 . O11 . 1.4317(13) yes
S9 . C12 . 1.7748(18) yes
C12 . C13 . 1.404(2) yes
C12 . C17 . 1.394(3) yes
C13 . C14 . 1.382(3) yes
C13 . H131 . 0.925 no
C14 . C15 . 1.377(3) yes
C14 . H141 . 0.939 no
C15 . C16 . 1.393(3) yes
C15 . H151 . 0.944 no
C16 . C17 . 1.391(3) yes
C16 . H161 . 0.932 no
C17 . N18 . 1.477(2) yes
N18 . O19 . 1.206(2) yes
N18 . O20 . 1.218(2) yes
C21 . C22 . 1.534(2) yes
C21 . C23 . 1.531(2) yes
C21 . H211 . 1.011 no
C22 . H221 . 0.984 no
C22 . H222 . 1.015 no
C23 . C24 . 1.513(3) yes
C23 . H231 . 0.925 no
C23 . H232 . 0.965 no
C24 . C25 . 1.391(3) yes
C24 . C29 . 1.393(3) yes
C25 . C26 . 1.389(4) yes
C25 . H251 . 0.960 no
C26 . C27 . 1.385(3) yes
C26 . H261 . 0.955 no
C27 . C28 . 1.381(4) yes
C27 . H271 . 0.924 no
C28 . C29 . 1.396(3) yes
C28 . H281 . 0.907 no
C29 . H291 . 0.899 no
C30 . C31 . 1.396(3) yes
C30 . H301 . 0.921 no
C31 . C32 . 1.386(3) yes
C31 . H311 . 0.965 no
C32 . H321 . 0.890 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
Br1 . C2 . N3 . 115.67(14) yes
Br1 . C2 . C32 . 119.01(16) yes
N3 . C2 . C32 . 125.3(2) yes
C2 . N3 . C4 . 117.07(16) yes
N3 . C4 . N5 . 113.34(14) yes
N3 . C4 . C30 . 123.75(17) yes
N5 . C4 . C30 . 122.87(17) yes
C4 . N5 . C6 . 126.56(15) yes
C4 . N5 . C22 . 120.11(16) yes
C6 . N5 . C22 . 113.30(16) yes
N5 . C6 . O7 . 128.87(17) yes
N5 . C6 . N8 . 106.40(14) yes
O7 . C6 . N8 . 124.73(18) yes
C6 . N8 . S9 . 119.60(11) yes
C6 . N8 . C21 . 111.13(15) yes
S9 . N8 . C21 . 124.16(11) yes
N8 . S9 . O10 . 107.56(8) yes
N8 . S9 . O11 . 106.48(8) yes
O10 . S9 . O11 . 119.75(10) yes
N8 . S9 . C12 . 108.05(8) yes
O10 . S9 . C12 . 106.10(8) yes
O11 . S9 . C12 . 108.46(8) yes
S9 . C12 . C13 . 116.44(14) yes
S9 . C12 . C17 . 125.97(12) yes
C13 . C12 . C17 . 117.40(16) yes
C12 . C13 . C14 . 120.95(18) yes
C12 . C13 . H131 . 118.4 no
C14 . C13 . H131 . 120.7 no
C13 . C14 . C15 . 120.63(17) yes
C13 . C14 . H141 . 119.5 no
C15 . C14 . H141 . 119.8 no
C14 . C15 . C16 . 119.88(19) yes
C14 . C15 . H151 . 120.4 no
C16 . C15 . H151 . 119.7 no
C15 . C16 . C17 . 119.17(18) yes
C15 . C16 . H161 . 117.0 no
C17 . C16 . H161 . 123.8 no
C12 . C17 . C16 . 121.87(15) yes
C12 . C17 . N18 . 123.26(17) yes
C16 . C17 . N18 . 114.85(16) yes
C17 . N18 . O19 . 119.70(13) yes
C17 . N18 . O20 . 116.34(15) yes
O19 . N18 . O20 . 123.90(14) yes
N8 . C21 . C22 . 101.75(13) yes
N8 . C21 . C23 . 115.55(16) yes
C22 . C21 . C23 . 111.20(16) yes
N8 . C21 . H211 . 109.0 no
C22 . C21 . H211 . 109.1 no
C23 . C21 . H211 . 109.9 no
C21 . C22 . N5 . 105.01(15) yes
C21 . C22 . H221 . 110.2 no
N5 . C22 . H221 . 108.9 no
C21 . C22 . H222 . 115.4 no
N5 . C22 . H222 . 110.5 no
H221 . C22 . H222 . 106.7 no
C21 . C23 . C24 . 108.44(18) yes
C21 . C23 . H231 . 111.2 no
C24 . C23 . H231 . 110.1 no
C21 . C23 . H232 . 108.9 no
C24 . C23 . H232 . 111.5 no
H231 . C23 . H232 . 106.8 no
C23 . C24 . C25 . 120.4(2) yes
C23 . C24 . C29 . 121.1(2) yes
C25 . C24 . C29 . 118.5(2) yes
C24 . C25 . C26 . 121.3(2) yes
C24 . C25 . H251 . 119.8 no
C26 . C25 . H251 . 119.0 no
C25 . C26 . C27 . 119.6(2) yes
C25 . C26 . H261 . 121.8 no
C27 . C26 . H261 . 118.5 no
C26 . C27 . C28 . 119.9(2) yes
C26 . C27 . H271 . 120.6 no
C28 . C27 . H271 . 119.4 no
C27 . C28 . C29 . 120.4(2) yes
C27 . C28 . H281 . 119.7 no
C29 . C28 . H281 . 119.9 no
C28 . C29 . C24 . 120.2(2) yes
C28 . C29 . H291 . 120.4 no
C24 . C29 . H291 . 119.3 no
C4 . C30 . C31 . 116.59(19) yes
C4 . C30 . H301 . 120.8 no
C31 . C30 . H301 . 122.6 no
C30 . C31 . C32 . 121.00(16) yes
C30 . C31 . H311 . 119.2 no
C32 . C31 . H311 . 119.8 no
C31 . C32 . C2 . 116.28(19) yes
C31 . C32 . H321 . 122.1 no
C2 . C32 . H321 . 121.7 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
C15 . H151 . O20 4_545 124.46 0.944 2.491 3.124(3) yes
C16 . H161 . O20 4_545 124.48 0.932 2.541 3.164(3) yes
C21 . H211 . O19 . 135.26 1.011 2.272 3.074(3) yes
C23 . H231 . O11 . 124.19 0.925 2.446 3.064(3) yes
C30 . H301 . O7 . 122.72 0.921 2.283 2.887(3) yes


_iucr_refine_instructions_details_constraints 
;
#
# Punched on 08/01/16 at 08:31:56
#
#LIST     12                                                                    
BLOCK SCALE X'S, U'S 
CONT ENANTIO 
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   (  16,X'S) H   ( 161,X'S) 
RIDE C   (  21,X'S) H   ( 211,X'S) 
RIDE C   (  22,X'S) H   ( 221,X'S) H   ( 222,X'S) 
RIDE C   (  23,X'S) H   ( 231,X'S) H   ( 232,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) 
RIDE C   (  28,X'S) H   ( 281,X'S) 
RIDE C   (  29,X'S) H   ( 291,X'S) 
RIDE C   (  30,X'S) H   ( 301,X'S) 
RIDE C   (  31,X'S) H   ( 311,X'S) 
RIDE C   (  32,X'S) H   ( 321,X'S) 
END                                                                             
;


_iucr_refine_instructions_details_restraints 
;
#
# Punched on 08/01/16 at 08:31:56
#
#LIST     16                                                                    
NO 
REM   HREST   START (DO NOT REMOVE THIS LINE) 
REM   HREST   END (DO NOT REMOVE THIS LINE) 
END                                                                             
;
_chemical_name_systematic        5
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: dichloromethane/hexane'
