# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 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_bbaa
_database_code_depnum_ccdc_archive 'CCDC 1494768'
_audit_update_record             
;
2016-07-19 deposited with the CCDC.
2016-09-13 downloaded from the CCDC.
;

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

# 5. CHEMICAL DATA

_chemical_name_systematic        
;
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H15 N'
# Ex: 'C12 H16 N2 O6, H2 O' and '(Cd 2+)3, (C6 N6 Cr 3-)2, 2(H2 O)' 
_chemical_formula_structural     ?
_chemical_formula_sum            'C24 H15 N'
_chemical_formula_iupac          ?
_chemical_formula_weight         317.37
_chemical_compound_source        'see text'

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 Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

# 6. CRYSTAL DATA

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_symmetry_Int_Tables_number      19

loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 1/2-x,-y,1/2+z
3 1/2+x,1/2-y,-z
4 -x,1/2+y,1/2-z

_cell_length_a                   4.8217(3)
_cell_length_b                   10.1093(6)
_cell_length_c                   31.140(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1517.87(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    193
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?
_cell_special_details            
;
 
;

_exptl_crystal_description       ' ?'
_exptl_crystal_colour            ' ?'

_exptl_crystal_size_max          0.540
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.020
_exptl_crystal_size_rad          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.389
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             664
_exptl_absorpt_coefficient_mu    0.080
_exptl_crystal_density_meas_temp ?

# Permitted for _exptl_absorpt_correction_type :
# analytical     'analytical from crystal shape'
#                Example: de Meulenaer&Tompa: ABST
# cylinder       'cylindrical'
# gaussian       'Gaussian from crystal shape'
#                Example: PLATON/ABSG
# integration    'integration from crystal shape'
# multi-scan     'symmetry-related measurements'
#                Example: SADABS, MULABS
# none           'no absorption corr. applied'
# numerical      'numerical from crystal shape'
# psi-scan       'psi-scan corrections'
#                Example: PLATON/ABSP
# refdelf        'refined from delta-F'
#                Example: SHELXA, 
# sphere         'spherical'
#                Example: PLATON/ABSS
_exptl_absorpt_correction_type   ' ?'
# Example: '(North et al., 1968)'
_exptl_absorpt_process_details   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?

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

# 7. EXPERIMENTAL DATA

_exptl_special_details           
;
;
_diffrn_ambient_temperature      ?
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         ?
_diffrn_radiation_monochromator  ?

_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean 18.4

# number of measured reflections (redundant set)
_diffrn_reflns_number            ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     ?
_diffrn_reflns_limit_h_min       ?
_diffrn_reflns_limit_h_max       ?
_diffrn_reflns_limit_k_min       ?
_diffrn_reflns_limit_k_max       ?
_diffrn_reflns_limit_l_min       ?
_diffrn_reflns_limit_l_max       ?
_diffrn_reflns_theta_min         ?
_diffrn_reflns_theta_max         ?
_diffrn_reflns_theta_full        ?
_diffrn_measured_fraction_theta_max ?
_diffrn_measured_fraction_theta_full ?
_diffrn_reflns_reduction_process 
;
;

# number of unique reflections
_reflns_number_total             ?
# number of observed reflections (> n sig(I))
_reflns_number_gt                ?
_reflns_threshold_expression     ?

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  ?
_computing_molecular_graphics    ?
_computing_publication_material  'PLATON (Spek, 2003)'

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

# 8. REFINEMENT DATA

_refine_special_details          ?
_refine_ls_structure_factor_coef ?
_refine_ls_matrix_type           ?
_refine_ls_weighting_scheme      ' ?'
_refine_ls_weighting_details     ?
_atom_sites_solution_primary     ' ?'
_atom_sites_solution_secondary   ' ?'
_atom_sites_solution_hydrogens   ' ?'


# Permitted for _refine_ls_hydrogen_treatment :
# refall            - refined all H-atom parameters
# refxyz            - refined H-atom coordinates only
# refU              - refined H-atom U only
# noref             - no refinement of H-atom parameters
# constr            - H-atom parameters constrained
# hetero            - H-atom parameters constrained for H on C,
#                     all H-atom parameters refined for H on
#                     heteroatoms
# heteroxyz         - H-atom parameters constrained for H on C,
#                     refined H-atom coordinates only for H
#                     on heteroatoms
# heteroU           - H-atom parameters constrained for H on C,
#                     refined H-atom U's only for H on
#                     heteroatoms
# heteronoref       - H-atom parameters constrained for H on C,
#                     no refinement of H-atom parameters for
#                     H on heteroatoms
# hetero-mixed      - H-atom parameters constrained for H on C
#                     and some heteroatoms, all H-atom
#                     parameters refined for H on remaining
#                     heteroatoms.
# heteroxyz-mixed   - H-atom parameters constrained for H on C
#                     and some heteroatoms, refined H-atom
#                     coordinates only for H on remaining
#                     heteroatoms.
# heteroU-mixed     - H-atom parameters constrained for H on C
#                     and some heteroatoms, refined H-atom
#                     U's only for H on remaining heteroatoms
# heteronoref-mixed - H-atom parameters constrained for H on C
#                     and some heteroatoms, no refinement of
#                     H-atom parameters for H on remaining
#                     heteroatoms
# mixed   - some constrained, some independent
# undef   - H-atom parameters not defined
_refine_ls_hydrogen_treatment    ' ?'

_refine_ls_extinction_method     ' ?'
_refine_ls_extinction_coef       ?
_refine_ls_extinction_expression ?
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   ?

# Permitted for _chemical_absolute_configuration:
# Absolute configuration details
# rm   = Det. by chiral ref. mol. with known abs.conf
# ad   = Det. by anomalous dispersion
# rmad = Det. by 'rm' and 'ad' 
# syn  = Det. with reference to synthesis
# unk  = Unknown/Arbitrary
_chemical_absolute_configuration ?

_refine_ls_number_reflns         ?
_refine_ls_number_parameters     ?
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_R_factor_all          ?
_refine_ls_R_factor_gt           ?
_refine_ls_wR_factor_ref         ?
_refine_ls_wR_factor_gt          ?
_refine_ls_goodness_of_fit_ref   ?
_refine_ls_restrained_S_all      ?
_refine_ls_shift/su_max          ?
_refine_ls_shift/su_mean         ?
_refine_diff_density_max         ?
_refine_diff_density_min         ?
_refine_diff_density_rms         ?

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

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N Uani 0.53035 0.88446 0.12540 1.000 0.0265 . . . .
C2 C Uani 0.47150 0.96521 0.08893 1.000 0.0256 . . . .
C3 C Uani 0.27966 1.06938 0.09278 1.000 0.0256 . . . .
C4 C Uani 0.23005 1.14921 0.05693 1.000 0.0310 . . . .
C5 C Uani 0.36720 1.12812 0.01874 1.000 0.0357 . . . .
C6 C Uani 0.56466 1.02951 0.01608 1.000 0.0325 . . . .
C7 C Uani 0.62026 0.94617 0.05057 1.000 0.0282 . . . .
C8 C Uani 0.83782 0.84714 0.04541 1.000 0.0314 . . . .
C9 C Uani 0.85173 0.72791 0.06362 1.000 0.0331 . . . .
C10 C Uani 0.64391 0.66922 0.09232 1.000 0.0301 . . . .
C11 C Uani 0.60139 0.53225 0.09104 1.000 0.0362 . . . .
C12 C Uani 0.40624 0.47051 0.11644 1.000 0.0397 . . . .
C13 C Uani 0.24781 0.54594 0.14418 1.000 0.0346 . . . .
C14 C Uani 0.28587 0.68173 0.14612 1.000 0.0312 . . . .
C15 C Uani 0.48559 0.74412 0.12103 1.000 0.0266 . . . .
C16 C Uani 0.47621 0.93859 0.16674 1.000 0.0257 . . . .
C17 C Uani 0.27762 1.04065 0.17144 1.000 0.0251 . . . .
C18 C Uani 0.15337 1.09932 0.13461 1.000 0.0260 . . . .
C19 C Uani -0.05752 1.19009 0.14005 1.000 0.0296 . . . .
C20 C Uani -0.14048 1.22862 0.18153 1.000 0.0331 . . . .
C21 C Uani -0.01147 1.17970 0.21711 1.000 0.0316 . . . .
C22 C Uani 0.20194 1.08379 0.21322 1.000 0.0285 . . . .
C23 C Uani 0.33865 1.02761 0.24908 1.000 0.0321 . . . .
C24 C Uani 0.53705 0.93297 0.24353 1.000 0.0316 . . . .
C25 C Uani 0.60508 0.88711 0.20238 1.000 0.0294 . . . .
H4 H Uiso 0.09938 1.21927 0.05895 1.000 0.0371 . . . .
H5 H Uiso 0.32618 1.18113 -0.00563 1.000 0.0428 . . . .
H6 H Uiso 0.66493 1.01832 -0.00993 1.000 0.0390 . . . .
H8 H Uiso 0.98689 0.87027 0.02692 1.000 0.0377 . . . .
H9 H Uiso 1.01117 0.67609 0.05744 1.000 0.0397 . . . .
H11 H Uiso 0.71046 0.48022 0.07206 1.000 0.0435 . . . .
H12 H Uiso 0.38102 0.37743 0.11491 1.000 0.0476 . . . .
H13 H Uiso 0.11280 0.50471 0.16191 1.000 0.0415 . . . .
H14 H Uiso 0.17376 0.73301 0.16489 1.000 0.0374 . . . .
H19 H Uiso -0.14723 1.22679 0.11564 1.000 0.0355 . . . .
H20 H Uiso -0.28874 1.28968 0.18480 1.000 0.0397 . . . .
H21 H Uiso -0.06495 1.21011 0.24477 1.000 0.0380 . . . .
H23 H Uiso 0.29181 1.05605 0.27724 1.000 0.0385 . . . .
H24 H Uiso 0.63025 0.89772 0.26785 1.000 0.0380 . . . .
H25 H Uiso 0.74126 0.81995 0.19911 1.000 0.0353 . . . .

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 0.0314 0.0230 0.0251 0.0004 0.0018 0.0009
C2 0.0255 0.0246 0.0268 0.0008 -0.0018 -0.0042
C3 0.0251 0.0233 0.0283 -0.0003 -0.0021 -0.0053
C4 0.0311 0.0283 0.0335 0.0015 -0.0034 0.0004
C5 0.0405 0.0365 0.0301 0.0057 -0.0050 -0.0047
C6 0.0360 0.0364 0.0252 0.0003 0.0034 -0.0090
C7 0.0259 0.0302 0.0286 -0.0023 0.0015 -0.0041
C8 0.0282 0.0358 0.0302 -0.0054 0.0040 -0.0047
C9 0.0269 0.0375 0.0347 -0.0088 0.0014 0.0028
C10 0.0278 0.0319 0.0306 -0.0034 -0.0030 0.0018
C11 0.0353 0.0302 0.0432 -0.0050 -0.0042 0.0032
C12 0.0430 0.0261 0.0498 -0.0016 -0.0103 -0.0040
C13 0.0314 0.0306 0.0418 0.0059 -0.0033 -0.0042
C14 0.0316 0.0286 0.0333 0.0032 0.0000 0.0010
C15 0.0279 0.0226 0.0293 -0.0007 -0.0057 0.0018
C16 0.0257 0.0238 0.0275 0.0001 0.0020 -0.0025
C17 0.0240 0.0235 0.0279 0.0009 0.0009 -0.0031
C18 0.0247 0.0234 0.0298 0.0000 0.0007 -0.0056
C19 0.0280 0.0243 0.0365 0.0014 -0.0003 0.0004
C20 0.0289 0.0278 0.0425 -0.0040 0.0045 0.0014
C21 0.0298 0.0314 0.0337 -0.0071 0.0052 -0.0033
C22 0.0282 0.0262 0.0310 -0.0007 0.0043 -0.0029
C23 0.0335 0.0360 0.0267 -0.0017 0.0029 -0.0050
C24 0.0326 0.0349 0.0274 0.0009 -0.0007 -0.0049
C25 0.0312 0.0288 0.0283 0.0014 -0.0014 -0.0000
####################################################################### 
# 
# 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_bqpt
_database_code_depnum_ccdc_archive 'CCDC 1494769'
_audit_update_record             
;
2016-07-19 deposited with the CCDC.
2016-09-13 downloaded from the CCDC.
;

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

# 5. CHEMICAL DATA

_chemical_name_systematic        
;
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C22 H13 N S'
# Ex: 'C12 H16 N2 O6, H2 O' and '(Cd 2+)3, (C6 N6 Cr 3-)2, 2(H2 O)' 
_chemical_formula_structural     ?
_chemical_formula_sum            'C22 H13 N S'
_chemical_formula_iupac          ?
_chemical_formula_weight         323.39
_chemical_compound_source        'see text'

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 Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

# 6. CRYSTAL DATA

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_symmetry_Int_Tables_number      29

loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,1/2+z
3 1/2-x,y,1/2+z
4 1/2+x,-y,z

_cell_length_a                   16.3471(9)
_cell_length_b                   11.2916(8)
_cell_length_c                   8.0242(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1481.15(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    193
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?
_cell_special_details            
;
 
;

_exptl_crystal_description       ' ?'
_exptl_crystal_colour            ' ?'

_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.040
_exptl_crystal_size_rad          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.450
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             672
_exptl_absorpt_coefficient_mu    0.219
_exptl_crystal_density_meas_temp ?

# Permitted for _exptl_absorpt_correction_type :
# analytical     'analytical from crystal shape'
#                Example: de Meulenaer&Tompa: ABST
# cylinder       'cylindrical'
# gaussian       'Gaussian from crystal shape'
#                Example: PLATON/ABSG
# integration    'integration from crystal shape'
# multi-scan     'symmetry-related measurements'
#                Example: SADABS, MULABS
# none           'no absorption corr. applied'
# numerical      'numerical from crystal shape'
# psi-scan       'psi-scan corrections'
#                Example: PLATON/ABSP
# refdelf        'refined from delta-F'
#                Example: SHELXA, 
# sphere         'spherical'
#                Example: PLATON/ABSS
_exptl_absorpt_correction_type   ' ?'
# Example: '(North et al., 1968)'
_exptl_absorpt_process_details   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?

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

# 7. EXPERIMENTAL DATA

_exptl_special_details           
;
;
_diffrn_ambient_temperature      ?
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         ?
_diffrn_radiation_monochromator  ?

_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean 18.4

# number of measured reflections (redundant set)
_diffrn_reflns_number            ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     ?
_diffrn_reflns_limit_h_min       ?
_diffrn_reflns_limit_h_max       ?
_diffrn_reflns_limit_k_min       ?
_diffrn_reflns_limit_k_max       ?
_diffrn_reflns_limit_l_min       ?
_diffrn_reflns_limit_l_max       ?
_diffrn_reflns_theta_min         ?
_diffrn_reflns_theta_max         ?
_diffrn_reflns_theta_full        ?
_diffrn_measured_fraction_theta_max ?
_diffrn_measured_fraction_theta_full ?
_diffrn_reflns_reduction_process 
;
;

# number of unique reflections
_reflns_number_total             ?
# number of observed reflections (> n sig(I))
_reflns_number_gt                ?
_reflns_threshold_expression     ?

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  ?
_computing_molecular_graphics    ?
_computing_publication_material  'PLATON (Spek, 2003)'

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

# 8. REFINEMENT DATA

_refine_special_details          ?
_refine_ls_structure_factor_coef ?
_refine_ls_matrix_type           ?
_refine_ls_weighting_scheme      ' ?'
_refine_ls_weighting_details     ?
_atom_sites_solution_primary     ' ?'
_atom_sites_solution_secondary   ' ?'
_atom_sites_solution_hydrogens   ' ?'


# Permitted for _refine_ls_hydrogen_treatment :
# refall            - refined all H-atom parameters
# refxyz            - refined H-atom coordinates only
# refU              - refined H-atom U only
# noref             - no refinement of H-atom parameters
# constr            - H-atom parameters constrained
# hetero            - H-atom parameters constrained for H on C,
#                     all H-atom parameters refined for H on
#                     heteroatoms
# heteroxyz         - H-atom parameters constrained for H on C,
#                     refined H-atom coordinates only for H
#                     on heteroatoms
# heteroU           - H-atom parameters constrained for H on C,
#                     refined H-atom U's only for H on
#                     heteroatoms
# heteronoref       - H-atom parameters constrained for H on C,
#                     no refinement of H-atom parameters for
#                     H on heteroatoms
# hetero-mixed      - H-atom parameters constrained for H on C
#                     and some heteroatoms, all H-atom
#                     parameters refined for H on remaining
#                     heteroatoms.
# heteroxyz-mixed   - H-atom parameters constrained for H on C
#                     and some heteroatoms, refined H-atom
#                     coordinates only for H on remaining
#                     heteroatoms.
# heteroU-mixed     - H-atom parameters constrained for H on C
#                     and some heteroatoms, refined H-atom
#                     U's only for H on remaining heteroatoms
# heteronoref-mixed - H-atom parameters constrained for H on C
#                     and some heteroatoms, no refinement of
#                     H-atom parameters for H on remaining
#                     heteroatoms
# mixed   - some constrained, some independent
# undef   - H-atom parameters not defined
_refine_ls_hydrogen_treatment    ' ?'

_refine_ls_extinction_method     ' ?'
_refine_ls_extinction_coef       ?
_refine_ls_extinction_expression ?
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   ?

# Permitted for _chemical_absolute_configuration:
# Absolute configuration details
# rm   = Det. by chiral ref. mol. with known abs.conf
# ad   = Det. by anomalous dispersion
# rmad = Det. by 'rm' and 'ad' 
# syn  = Det. with reference to synthesis
# unk  = Unknown/Arbitrary
_chemical_absolute_configuration ?

_refine_ls_number_reflns         ?
_refine_ls_number_parameters     ?
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_R_factor_all          ?
_refine_ls_R_factor_gt           ?
_refine_ls_wR_factor_ref         ?
_refine_ls_wR_factor_gt          ?
_refine_ls_goodness_of_fit_ref   ?
_refine_ls_restrained_S_all      ?
_refine_ls_shift/su_max          ?
_refine_ls_shift/su_mean         ?
_refine_diff_density_max         ?
_refine_diff_density_min         ?
_refine_diff_density_rms         ?

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

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S16 S Uani 0.46146 0.00626 -0.02125 1.000 0.0307 . . . .
N1 N Uani 0.32799 0.12714 0.16712 1.000 0.0243 . . . .
C2 C Uani 0.25477 0.19197 0.19773 1.000 0.0237 . . . .
C3 C Uani 0.18032 0.14882 0.14718 1.000 0.0276 . . . .
C4 C Uani 0.10811 0.20836 0.19153 1.000 0.0314 . . . .
C5 C Uani 0.10997 0.31020 0.28194 1.000 0.0319 . . . .
C6 C Uani 0.18584 0.36034 0.32952 1.000 0.0279 . . . .
C7 C Uani 0.19154 0.46681 0.42119 1.000 0.0325 . . . .
C8 C Uani 0.26581 0.51250 0.46537 1.000 0.0346 . . . .
C9 C Uani 0.33813 0.45671 0.41483 1.000 0.0312 . . . .
C10 C Uani 0.33678 0.35421 0.32247 1.000 0.0259 . . . .
C11 C Uani 0.41007 0.29737 0.25325 1.000 0.0259 . . . .
C12 C Uani 0.48678 0.35358 0.25436 1.000 0.0339 . . . .
C13 C Uani 0.55521 0.30060 0.18423 1.000 0.0367 . . . .
C14 C Uani 0.54765 0.19207 0.10611 1.000 0.0325 . . . .
C15 C Uani 0.47243 0.13634 0.09790 1.000 0.0275 . . . .
C17 C Uani 0.38825 -0.06539 0.10523 1.000 0.0254 . . . .
C18 C Uani 0.39004 -0.18813 0.12079 1.000 0.0287 . . . .
C19 C Uani 0.33224 -0.24510 0.21705 1.000 0.0313 . . . .
C20 C Uani 0.27384 -0.17929 0.30072 1.000 0.0302 . . . .
C21 C Uani 0.27200 -0.05762 0.28684 1.000 0.0262 . . . .
C22 C Uani 0.32852 0.00149 0.18630 1.000 0.0229 . . . .
C23 C Uani 0.25969 0.30183 0.28286 1.000 0.0235 . . . .
C24 C Uani 0.40352 0.18760 0.17338 1.000 0.0237 . . . .
H3 H Uiso 0.17763 0.07862 0.08215 1.000 0.0331 . . . .
H4 H Uiso 0.05686 0.17682 0.15766 1.000 0.0377 . . . .
H5 H Uiso 0.06029 0.34775 0.31321 1.000 0.0383 . . . .
H7 H Uiso 0.14298 0.50727 0.45261 1.000 0.0390 . . . .
H8 H Uiso 0.26839 0.58253 0.53077 1.000 0.0415 . . . .
H9 H Uiso 0.38927 0.49043 0.44503 1.000 0.0375 . . . .
H12 H Uiso 0.49190 0.42953 0.30421 1.000 0.0407 . . . .
H13 H Uiso 0.60695 0.33871 0.18988 1.000 0.0441 . . . .
H14 H Uiso 0.59434 0.15558 0.05783 1.000 0.0390 . . . .
H18 H Uiso 0.43107 -0.23268 0.06511 1.000 0.0344 . . . .
H19 H Uiso 0.33253 -0.32900 0.22583 1.000 0.0375 . . . .
H20 H Uiso 0.23458 -0.21837 0.36849 1.000 0.0362 . . . .
H21 H Uiso 0.23194 -0.01362 0.34617 1.000 0.0315 . . . .

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
S16 0.0291 0.0328 0.0302 0.0035 0.0083 0.0043
N1 0.0183 0.0242 0.0302 0.0033 0.0003 -0.0007
C2 0.0218 0.0263 0.0230 0.0047 0.0011 0.0017
C3 0.0245 0.0283 0.0299 0.0033 -0.0014 -0.0012
C4 0.0202 0.0360 0.0381 0.0108 -0.0012 -0.0005
C5 0.0225 0.0337 0.0396 0.0087 0.0053 0.0071
C6 0.0280 0.0265 0.0294 0.0085 0.0047 0.0037
C7 0.0367 0.0263 0.0346 0.0065 0.0042 0.0085
C8 0.0434 0.0263 0.0341 -0.0003 -0.0003 0.0021
C9 0.0355 0.0245 0.0336 0.0029 -0.0023 -0.0036
C10 0.0282 0.0250 0.0244 0.0054 -0.0010 -0.0009
C11 0.0240 0.0267 0.0270 0.0069 -0.0003 -0.0014
C12 0.0289 0.0331 0.0397 0.0034 -0.0022 -0.0072
C13 0.0237 0.0412 0.0453 0.0113 0.0012 -0.0091
C14 0.0205 0.0399 0.0370 0.0121 0.0053 0.0015
C15 0.0248 0.0305 0.0271 0.0075 0.0024 0.0009
C17 0.0217 0.0313 0.0233 0.0005 -0.0033 0.0003
C18 0.0229 0.0300 0.0332 -0.0050 -0.0042 0.0028
C19 0.0295 0.0277 0.0366 0.0020 -0.0081 -0.0035
C20 0.0282 0.0310 0.0313 0.0041 -0.0029 -0.0089
C21 0.0236 0.0297 0.0255 0.0027 -0.0012 -0.0015
C22 0.0202 0.0253 0.0234 0.0016 -0.0030 -0.0002
C23 0.0222 0.0253 0.0231 0.0085 0.0007 0.0013
C24 0.0192 0.0264 0.0254 0.0074 0.0014 0.0001
