# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2017

####################################################################### 
# 
# 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_20160721PJDSF4-1
_database_code_depnum_ccdc_archive 'CCDC 1576319'
_audit_update_record             
;
2017-09-23 deposited with the CCDC.
2017-11-16 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C13 H9 Br Cl F4 N S'
_chemical_formula_moiety         'C13 H9 Br Cl F4 N S'
_chemical_formula_weight         402.63
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 +X,1/2-Y,1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   6.18585(12)
_cell_length_b                   19.0140(5)
_cell_length_c                   13.0299(3)
_cell_angle_alpha                90.0000
_cell_angle_beta                 104.0863(7)
_cell_angle_gamma                90.0000
_cell_volume                     1486.46(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    12333
_cell_measurement_theta_min      3.23
_cell_measurement_theta_max      27.45
_cell_measurement_temperature    173
#------------------------------------------------------------------------------
_exptl_crystal_description       needle
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.075
_exptl_crystal_density_diffrn    1.799
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             792.00
_exptl_absorpt_coefficient_mu    3.127
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_correction_T_min  0.607
_exptl_absorpt_correction_T_max  0.791

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      173
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            14388
_diffrn_reflns_av_R_equivalents  0.0244
_diffrn_reflns_theta_max         27.45
_diffrn_reflns_theta_full        27.44
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             3375
_reflns_number_gt                3039
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0243
_refine_ls_wR_factor_ref         0.0607
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         3375
_refine_ls_number_parameters     190
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0256P)²+0.7652P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.001
_refine_diff_density_max         0.270
_refine_diff_density_min         -0.410
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
Br Br -0.2901 2.4595
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Cl Cl 0.1484 0.1585
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
F F 0.0171 0.0103
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.1246 0.1234
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 1.20810(3) 0.33440(2) 1.05524(2) 0.03707(7) Uani 1.0 4 d . . .
Cl1 Cl -0.00786(9) 0.62991(3) 0.48833(4) 0.04257(13) Uani 1.0 4 d . . .
S1 S 0.50747(7) 0.51074(2) 0.70876(3) 0.02223(10) Uani 1.0 4 d . . .
F1 F 0.34224(16) 0.44363(5) 0.70559(8) 0.0275(3) Uani 1.0 4 d . . .
F2 F 0.61081(19) 0.47258(6) 0.61923(8) 0.0341(3) Uani 1.0 4 d . . .
F3 F 0.67261(17) 0.57657(6) 0.70939(9) 0.0330(3) Uani 1.0 4 d . . .
F4 F 0.40494(17) 0.54801(6) 0.79744(8) 0.0279(3) Uani 1.0 4 d . . .
N1 N 0.6447(3) 0.43445(9) 0.88632(12) 0.0280(4) Uani 1.0 4 d . . .
C1 C 0.2942(3) 0.54813(10) 0.60334(14) 0.0259(4) Uani 1.0 4 d . . .
C2 C 0.2158(3) 0.61300(10) 0.59761(14) 0.0276(4) Uani 1.0 4 d . . .
C3 C 0.2813(3) 0.67460(9) 0.66797(15) 0.0284(4) Uani 1.0 4 d . . .
C4 C 0.1578(4) 0.69245(11) 0.73968(19) 0.0409(5) Uani 1.0 4 d . . .
C5 C 0.2182(5) 0.74985(12) 0.80567(19) 0.0493(6) Uani 1.0 4 d . . .
C6 C 0.3994(5) 0.79038(11) 0.79947(19) 0.0464(6) Uani 1.0 4 d . . .
C7 C 0.5211(4) 0.77370(11) 0.7271(2) 0.0450(6) Uani 1.0 4 d . . .
C8 C 0.4628(4) 0.71584(11) 0.66120(18) 0.0376(5) Uani 1.0 4 d . . .
C9 C 0.7195(3) 0.46689(9) 0.81266(14) 0.0239(4) Uani 1.0 4 d . . .
C10 C 0.9396(3) 0.46768(11) 0.80731(17) 0.0355(5) Uani 1.0 4 d . . .
C11 C 1.0911(3) 0.42920(11) 0.88261(17) 0.0357(5) Uani 1.0 4 d . . .
C12 C 1.0126(3) 0.39260(10) 0.95727(14) 0.0273(4) Uani 1.0 4 d . . .
C13 C 0.7899(3) 0.39741(11) 0.95849(15) 0.0311(4) Uani 1.0 4 d . . .
H1 H 0.2315 0.5179 0.5457 0.0311 Uiso 1.0 4 calc R . .
H4 H 0.0313 0.6652 0.7435 0.0491 Uiso 1.0 4 calc R . .
H5 H 0.1344 0.7614 0.8555 0.0591 Uiso 1.0 4 calc R . .
H6 H 0.4404 0.8297 0.8450 0.0556 Uiso 1.0 4 calc R . .
H7 H 0.6451 0.8019 0.7223 0.0540 Uiso 1.0 4 calc R . .
H8 H 0.5471 0.7044 0.6115 0.0451 Uiso 1.0 4 calc R . .
H10 H 0.9858 0.4936 0.7541 0.0425 Uiso 1.0 4 calc R . .
H11 H 1.2446 0.4282 0.8826 0.0428 Uiso 1.0 4 calc R . .
H13 H 0.7391 0.3736 1.0123 0.0374 Uiso 1.0 4 calc R . .



#==============================================================================
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_cell_refinement       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_molecular_graphics    'CrystalStructure 4.0'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Br1 C12 1.8881(18) yes . .
Cl1 C2 1.7567(17) yes . .
S1 F1 1.6291(11) yes . .
S1 F2 1.6306(13) yes . .
S1 F3 1.6144(12) yes . .
S1 F4 1.6113(13) yes . .
S1 C1 1.8028(17) yes . .
S1 C9 1.8396(17) yes . .
N1 C9 1.316(3) yes . .
N1 C13 1.333(3) yes . .
C1 C2 1.321(3) yes . .
C2 C3 1.482(3) yes . .
C3 C4 1.386(4) yes . .
C3 C8 1.390(3) yes . .
C4 C5 1.383(4) yes . .
C5 C6 1.379(4) yes . .
C6 C7 1.380(4) yes . .
C7 C8 1.388(3) yes . .
C9 C10 1.380(3) yes . .
C10 C11 1.389(3) yes . .
C11 C12 1.377(3) yes . .
C12 C13 1.385(3) yes . .
C1 H1 0.950 no . .
C4 H4 0.950 no . .
C5 H5 0.950 no . .
C6 H6 0.950 no . .
C7 H7 0.950 no . .
C8 H8 0.950 no . .
C10 H10 0.950 no . .
C11 H11 0.950 no . .
C13 H13 0.950 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
F1 S1 F2 89.20(6) yes . . .
F1 S1 F3 178.65(7) yes . . .
F1 S1 F4 90.50(6) yes . . .
F1 S1 C1 87.21(7) yes . . .
F1 S1 C9 89.67(7) yes . . .
F2 S1 F3 89.48(7) yes . . .
F2 S1 F4 179.67(7) yes . . .
F2 S1 C1 88.39(8) yes . . .
F2 S1 C9 89.51(8) yes . . .
F3 S1 F4 90.82(7) yes . . .
F3 S1 C1 92.45(8) yes . . .
F3 S1 C9 90.61(7) yes . . .
F4 S1 C1 91.73(8) yes . . .
F4 S1 C9 90.35(8) yes . . .
C1 S1 C9 176.26(9) yes . . .
C9 N1 C13 117.77(17) yes . . .
S1 C1 C2 127.01(14) yes . . .
Cl1 C2 C1 115.01(14) yes . . .
Cl1 C2 C3 113.56(13) yes . . .
C1 C2 C3 131.43(16) yes . . .
C2 C3 C4 119.87(18) yes . . .
C2 C3 C8 120.7(2) yes . . .
C4 C3 C8 119.43(18) yes . . .
C3 C4 C5 120.2(3) yes . . .
C4 C5 C6 120.3(3) yes . . .
C5 C6 C7 119.9(2) yes . . .
C6 C7 C8 120.2(3) yes . . .
C3 C8 C7 120.0(3) yes . . .
S1 C9 N1 115.77(13) yes . . .
S1 C9 C10 119.56(15) yes . . .
N1 C9 C10 124.63(16) yes . . .
C9 C10 C11 117.6(2) yes . . .
C10 C11 C12 118.20(19) yes . . .
Br1 C12 C11 119.75(14) yes . . .
Br1 C12 C13 120.41(15) yes . . .
C11 C12 C13 119.82(17) yes . . .
N1 C13 C12 121.90(19) yes . . .
S1 C1 H1 116.491 no . . .
C2 C1 H1 116.502 no . . .
C3 C4 H4 119.924 no . . .
C5 C4 H4 119.915 no . . .
C4 C5 H5 119.830 no . . .
C6 C5 H5 119.830 no . . .
C5 C6 H6 120.051 no . . .
C7 C6 H6 120.064 no . . .
C6 C7 H7 119.918 no . . .
C8 C7 H7 119.925 no . . .
C3 C8 H8 120.000 no . . .
C7 C8 H8 119.987 no . . .
C9 C10 H10 121.217 no . . .
C11 C10 H10 121.222 no . . .
C10 C11 H11 120.897 no . . .
C12 C11 H11 120.905 no . . .
N1 C13 H13 119.053 no . . .
C12 C13 H13 119.052 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_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
F1 S1 C1 C2 132.57(17) no . . . .
F1 S1 C9 N1 -41.36(12) no . . . .
F1 S1 C9 C10 136.47(12) no . . . .
F2 S1 C1 C2 -138.15(17) no . . . .
F2 S1 C9 N1 -130.57(12) no . . . .
F2 S1 C9 C10 47.26(12) no . . . .
F3 S1 C1 C2 -48.74(17) no . . . .
F3 S1 C9 N1 139.96(12) no . . . .
F3 S1 C9 C10 -42.21(13) no . . . .
F4 S1 C1 C2 42.16(17) no . . . .
F4 S1 C9 N1 49.13(12) no . . . .
F4 S1 C9 C10 -133.04(12) no . . . .
C9 N1 C13 C12 -0.0(3) no . . . .
C13 N1 C9 S1 174.90(14) no . . . .
C13 N1 C9 C10 -2.8(3) no . . . .
S1 C1 C2 Cl1 -175.18(12) no . . . .
S1 C1 C2 C3 4.1(4) no . . . .
Cl1 C2 C3 C4 78.97(18) no . . . .
Cl1 C2 C3 C8 -99.51(16) no . . . .
C1 C2 C3 C4 -100.3(3) no . . . .
C1 C2 C3 C8 81.2(3) no . . . .
C2 C3 C4 C5 179.93(15) no . . . .
C2 C3 C8 C7 179.48(15) no . . . .
C4 C3 C8 C7 1.0(3) no . . . .
C8 C3 C4 C5 -1.6(3) no . . . .
C3 C4 C5 C6 1.1(3) no . . . .
C4 C5 C6 C7 0.1(4) no . . . .
C5 C6 C7 C8 -0.6(4) no . . . .
C6 C7 C8 C3 0.1(3) no . . . .
S1 C9 C10 C11 -174.94(12) no . . . .
N1 C9 C10 C11 2.7(3) no . . . .
C9 C10 C11 C12 0.3(3) no . . . .
C10 C11 C12 Br1 175.67(16) no . . . .
C10 C11 C12 C13 -2.8(3) no . . . .
Br1 C12 C13 N1 -175.68(13) no . . . .
C11 C12 C13 N1 2.8(3) no . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
Cl1 C4 3.399(3) no . .
S1 C3 3.4036(18) no . .
F1 N1 2.6327(17) no . .
F1 C2 3.525(2) no . .
F2 N1 3.511(2) no . .
F2 C2 3.584(3) no . .
F2 C10 2.779(2) no . .
F3 N1 3.583(2) no . .
F3 C2 2.930(2) no . .
F3 C3 2.998(2) no . .
F3 C8 2.948(3) no . .
F3 C10 2.760(3) no . .
F4 N1 2.7141(19) no . .
F4 C2 2.862(2) no . .
F4 C3 2.932(2) no . .
F4 C4 3.144(3) no . .
N1 C11 2.775(3) no . .
C1 C4 3.483(3) no . .
C1 C8 3.383(3) no . .
C3 C6 2.776(3) no . .
C4 C7 2.765(4) no . .
C5 C8 2.764(4) no . .
C9 C12 2.678(3) no . .
C10 C13 2.723(4) no . .
Br1 F3 3.4226(12) no . 3_767
Br1 F4 3.4895(11) no . 3_767
Br1 C6 3.588(3) no . 3_767
Br1 C7 3.573(3) no . 3_767
Cl1 F1 3.1740(11) no . 3_566
F1 Cl1 3.1740(11) no . 3_566
F1 C6 3.332(3) no . 2_646
F1 C7 3.400(3) no . 2_646
F1 C10 3.127(3) no . 1_455
F1 C11 3.091(3) no . 1_455
F2 F2 3.2477(14) no . 3_666
F2 C1 3.121(3) no . 3_666
F3 Br1 3.4226(12) no . 3_767
F4 Br1 3.4895(11) no . 3_767
F4 C10 3.289(3) no . 1_455
F4 C11 3.340(3) no . 1_455
N1 C7 3.441(3) no . 2_646
N1 C11 3.415(3) no . 1_455
C1 F2 3.121(3) no . 3_666
C6 Br1 3.588(3) no . 3_767
C6 F1 3.332(3) no . 2_656
C7 Br1 3.573(3) no . 3_767
C7 F1 3.400(3) no . 2_656
C7 N1 3.441(3) no . 2_656
C7 C13 3.580(3) no . 2_656
C10 F1 3.127(3) no . 1_655
C10 F4 3.289(3) no . 1_655
C11 F1 3.091(3) no . 1_655
C11 F4 3.340(3) no . 1_655
C11 N1 3.415(3) no . 1_655
C13 C7 3.580(3) no . 2_646
Br1 H11 2.9216 no . .
Br1 H13 2.9148 no . .
Cl1 H1 2.5976 no . .
Cl1 H4 3.3429 no . .
S1 H10 2.8913 no . .
F1 H1 2.4718 no . .
F2 H1 2.4640 no . .
F2 H10 2.5775 no . .
F3 H1 3.2255 no . .
F3 H8 2.7675 no . .
F3 H10 2.4561 no . .
F4 H1 3.2440 no . .
F4 H4 3.1641 no . .
N1 H10 3.2339 no . .
C1 H4 3.5192 no . .
C1 H8 3.3479 no . .
C2 H4 2.6382 no . .
C2 H8 2.6597 no . .
C3 H1 3.3569 no . .
C3 H5 3.2561 no . .
C3 H7 3.2628 no . .
C4 H6 3.2533 no . .
C4 H8 3.2555 no . .
C5 H7 3.2447 no . .
C6 H4 3.2516 no . .
C6 H8 3.2548 no . .
C7 H5 3.2443 no . .
C8 H4 3.2555 no . .
C8 H6 3.2566 no . .
C9 H11 3.2376 no . .
C9 H13 3.1265 no . .
C11 H13 3.2411 no . .
C12 H10 3.2423 no . .
C13 H11 3.2536 no . .
H4 H5 2.3297 no . .
H5 H6 2.3269 no . .
H6 H7 2.3293 no . .
H7 H8 2.3366 no . .
H10 H11 2.3688 no . .
Br1 H4 3.3101 no . 3_667
Br1 H5 3.2186 no . 3_667
Br1 H13 3.5428 no . 1_655
Cl1 H1 3.1166 no . 3_566
Cl1 H5 2.9635 no . 4_564
Cl1 H6 3.5530 no . 4_464
S1 H6 3.5426 no . 2_646
S1 H10 3.4343 no . 1_455
S1 H11 3.4690 no . 1_455
F1 H6 2.7137 no . 2_646
F1 H7 2.8490 no . 2_646
F1 H10 2.6155 no . 1_455
F1 H11 2.5396 no . 1_455
F2 H1 2.5735 no . 3_666
F2 H6 2.7869 no . 2_646
F3 H4 2.7351 no . 1_655
F4 H10 2.7200 no . 1_455
F4 H11 2.8186 no . 1_455
F4 H13 3.1987 no . 3_667
N1 H6 3.5431 no . 2_646
N1 H7 3.2144 no . 2_646
N1 H11 2.4664 no . 1_455
C1 H1 3.5850 no . 3_566
C1 H10 3.2242 no . 1_455
C2 H10 3.5700 no . 1_455
C4 H13 3.3797 no . 3_667
C5 H7 3.5854 no . 1_455
C5 H13 3.3016 no . 3_667
C8 H4 3.5505 no . 1_655
C9 H6 3.3182 no . 2_646
C9 H11 3.3626 no . 1_455
C11 H7 3.3878 no . 2_746
C13 H11 3.3275 no . 1_455
H1 Cl1 3.1166 no . 3_566
H1 F2 2.5735 no . 3_666
H1 C1 3.5850 no . 3_566
H1 H1 2.9031 no . 3_566
H1 H10 3.4501 no . 1_455
H4 Br1 3.3101 no . 3_667
H4 F3 2.7351 no . 1_455
H4 C8 3.5505 no . 1_455
H4 H7 3.4952 no . 1_455
H4 H8 3.1592 no . 1_455
H4 H10 3.2808 no . 1_455
H4 H13 3.2375 no . 3_667
H5 Br1 3.2186 no . 3_667
H5 Cl1 2.9635 no . 4_565
H5 H7 3.1957 no . 1_455
H5 H13 3.0843 no . 3_667
H6 Cl1 3.5530 no . 4_665
H6 S1 3.5426 no . 2_656
H6 F1 2.7137 no . 2_656
H6 F2 2.7869 no . 2_656
H6 N1 3.5431 no . 2_656
H6 C9 3.3182 no . 2_656
H6 H8 3.4350 no . 4_565
H7 F1 2.8490 no . 2_656
H7 N1 3.2144 no . 2_656
H7 C5 3.5854 no . 1_655
H7 C11 3.3878 no . 2_756
H7 H4 3.4952 no . 1_655
H7 H5 3.1957 no . 1_655
H7 H11 2.9243 no . 2_756
H8 H4 3.1592 no . 1_655
H8 H6 3.4350 no . 4_564
H10 S1 3.4343 no . 1_655
H10 F1 2.6155 no . 1_655
H10 F4 2.7200 no . 1_655
H10 C1 3.2242 no . 1_655
H10 C2 3.5700 no . 1_655
H10 H1 3.4501 no . 1_655
H10 H4 3.2808 no . 1_655
H11 S1 3.4690 no . 1_655
H11 F1 2.5396 no . 1_655
H11 F4 2.8186 no . 1_655
H11 N1 2.4664 no . 1_655
H11 C9 3.3626 no . 1_655
H11 C13 3.3275 no . 1_655
H11 H7 2.9243 no . 2_746
H11 H13 3.2822 no . 1_655
H13 Br1 3.5428 no . 1_455
H13 F4 3.1987 no . 3_667
H13 C4 3.3797 no . 3_667
H13 C5 3.3016 no . 3_667
H13 H4 3.2375 no . 3_667
H13 H5 3.0843 no . 3_667
H13 H11 3.2822 no . 1_455

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.

#==============================================================================
#     End of CIF
#==============================================================================
