# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_s3584c-crys
_database_code_depnum_ccdc_archive 'CCDC 998097'
_audit_update_record             
;
2014-04-17 deposited with the CCDC.
2015-09-18 downloaded from the CCDC.
;
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'
_symmetry_Int_Tables_number      19
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,-y,1/2+z
3 -x,1/2+y,1/2-z
4 1/2+x,1/2-y,-z
_cell_length_a                   5.2662(15)
_cell_length_b                   22.631(3)
_cell_length_c                   22.631(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2697.24
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1 S 0.629269 1.13867 1.00924
O1 O 0.383503 1.05536 0.942511
O2 O 0.421441 0.945256 0.873789
O3 O 0.758404 0.933138 1.00371
O5 O 0.388915 0.965575 1.09852
N1 N 0.274255 1.08936 1.09836
N2 N 0.102324 1.08032 1.13099
N3 N -0.051803 1.07804 1.16493
C1 C 0.590654 1.01283 0.946317
H1 H 0.749565 1.0348 0.956431
C2 C 0.533684 0.970243 0.996209
H2 H 0.382681 0.945383 0.986221
C3 C 0.490815 1.0022 1.0531
H3 H 0.654896 1.01964 1.0669
C4 C 0.290704 1.05263 1.04527
H4 H 0.120949 1.03405 1.0384
C5 C 0.352112 1.0911 0.992977
H5 H 0.202966 1.1175 0.985836
C6 C 0.626542 0.984667 0.887594
H6A H 0.637317 1.0157 0.856868
H6B H 0.788413 0.962423 0.887422
C7 C 0.458194 0.921766 0.816401
H7A H 0.634649 0.907144 0.812682
H7B H 0.433209 0.953408 0.78676
C8 C 0.278352 0.872557 0.804248
C9 C 0.092116 0.878106 0.762823
H9 H 0.075135 0.914471 0.74223
C10 C -0.075575 0.831639 0.749657
H10 H -0.205331 0.836462 0.720897
C11 C -0.047266 0.778391 0.779704
H11 H -0.157493 0.746281 0.771154
C12 C 0.138668 0.772043 0.821533
H12 H 0.156636 0.735831 0.842349
C13 C 0.297463 0.818074 0.833011
H13 H 0.426866 0.812962 0.861807
C14 C 0.564323 0.947249 1.14182
H14A H 0.679367 0.980344 1.1519
H14B H 0.668393 0.914269 1.12635
C15 C 0.425093 0.927781 1.19539
C16 C 0.231555 0.886234 1.19183
H16 H 0.18579 0.870396 1.15444
C17 C 0.107751 0.868077 1.24072
H17 H -0.024791 0.839768 1.23765
C18 C 0.173625 0.890601 1.29506
H18 H 0.089173 0.877277 1.32968
C19 C 0.360846 0.932182 1.29909
H19 H 0.401494 0.948957 1.33639
C20 C 0.490241 0.94982 1.24967
H20 H 0.625471 0.977398 1.25304
C21 C 0.622447 1.18168 0.944238
C22 C 0.43892 1.22659 0.937999
H22 H 0.314007 1.23251 0.9677
C23 C 0.442753 1.26224 0.887746
H23 H 0.317067 1.29194 0.882764
C24 C 0.623449 1.2549 0.846167
H24 H 0.624708 1.27936 0.812054
C25 C 0.811268 1.21073 0.853372
H25 H 0.939934 1.20592 0.824344
C26 C 0.807653 1.17472 0.902405
H26 H 0.933661 1.14506 0.907189
O4A O 0.911587 0.77889 0.957072
H4A H 1.04424 0.75829 0.957791
O5A O 0.824288 0.801893 1.06898
H5A H 0.724804 0.790279 1.04239
C27A C 0.746906 0.880077 0.967038
H27A H 0.739629 0.89187 0.924947
H27B H 0.589162 0.858152 0.976287
C28A C 0.971757 0.839823 0.976283
H28A H 1.1256 0.855234 0.955464
C29A C 1.01813 0.835235 1.04376
H29A H 1.18417 0.816197 1.0514
H29B H 1.02091 0.875222 1.06149

#END
####################################################################### 
# 
# 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_s3584c-crys
_database_code_depnum_ccdc_archive 'CCDC 998098'
_audit_update_record             
;
2014-04-17 deposited with the CCDC.
2015-09-18 downloaded from the CCDC.
;
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'
_symmetry_Int_Tables_number      19
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,-y,1/2+z
3 -x,1/2+y,1/2-z
4 1/2+x,1/2-y,-z
_cell_length_a                   5.2662(15)
_cell_length_b                   22.631(3)
_cell_length_c                   22.631(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2697.24
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1 S 0.629269 1.13867 1.00924
O1 O 0.383503 1.05536 0.942511
O2 O 0.421441 0.945256 0.873789
O3 O 0.758404 0.933138 1.00371
O5 O 0.388915 0.965575 1.09852
N1 N 0.274255 1.08936 1.09836
N2 N 0.102324 1.08032 1.13099
N3 N -0.051803 1.07804 1.16493
C1 C 0.590654 1.01283 0.946317
H1 H 0.749565 1.0348 0.956431
C2 C 0.533684 0.970243 0.996209
H2 H 0.382681 0.945383 0.986221
C3 C 0.490815 1.0022 1.0531
H3 H 0.654896 1.01964 1.0669
C4 C 0.290704 1.05263 1.04527
H4 H 0.120949 1.03405 1.0384
C5 C 0.352112 1.0911 0.992977
H5 H 0.202966 1.1175 0.985836
C6 C 0.626542 0.984667 0.887594
H6A H 0.637317 1.0157 0.856868
H6B H 0.788413 0.962423 0.887422
C7 C 0.458194 0.921766 0.816401
H7A H 0.634649 0.907144 0.812682
H7B H 0.433209 0.953408 0.78676
C8 C 0.278352 0.872557 0.804248
C9 C 0.092116 0.878106 0.762823
H9 H 0.075135 0.914471 0.74223
C10 C -0.075575 0.831639 0.749657
H10 H -0.205331 0.836462 0.720897
C11 C -0.047266 0.778391 0.779704
H11 H -0.157493 0.746281 0.771154
C12 C 0.138668 0.772043 0.821533
H12 H 0.156636 0.735831 0.842349
C13 C 0.297463 0.818074 0.833011
H13 H 0.426866 0.812962 0.861807
C14 C 0.564323 0.947249 1.14182
H14A H 0.679367 0.980344 1.1519
H14B H 0.668393 0.914269 1.12635
C15 C 0.425093 0.927781 1.19539
C16 C 0.231555 0.886234 1.19183
H16 H 0.18579 0.870396 1.15444
C17 C 0.107751 0.868077 1.24072
H17 H -0.024791 0.839768 1.23765
C18 C 0.173625 0.890601 1.29506
H18 H 0.089173 0.877277 1.32968
C19 C 0.360846 0.932182 1.29909
H19 H 0.401494 0.948957 1.33639
C20 C 0.490241 0.94982 1.24967
H20 H 0.625471 0.977398 1.25304
C21 C 0.622447 1.18168 0.944238
C22 C 0.43892 1.22659 0.937999
H22 H 0.314007 1.23251 0.9677
C23 C 0.442753 1.26224 0.887746
H23 H 0.317067 1.29194 0.882764
C24 C 0.623449 1.2549 0.846167
H24 H 0.624708 1.27936 0.812054
C25 C 0.811268 1.21073 0.853372
H25 H 0.939934 1.20592 0.824344
C26 C 0.807653 1.17472 0.902405
H26 H 0.933661 1.14506 0.907189
O4B O 0.86771 0.773317 0.987926
H4B H 0.759197 0.758484 1.01073
O5B O 1.24589 0.797795 1.06628
H5B H 1.3922 0.806856 1.07797
C27B C 0.689611 0.871447 1.0134
H27C H 0.547335 0.86082 0.986859
H27D H 0.630802 0.866431 1.05465
C28B C 0.904613 0.831288 1.00239
H28B H 0.960471 0.846646 0.963053
C29B C 1.13397 0.846878 1.03816
H29C H 1.26132 0.86559 1.01198
H29D H 1.08509 0.876232 1.06854

#END
####################################################################### 
# 
# 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_s3584c-crys
_database_code_depnum_ccdc_archive 'CCDC 998099'
_audit_update_record             
;
2014-04-17 deposited with the CCDC.
2015-09-18 downloaded from the CCDC.
;
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'
_symmetry_Int_Tables_number      19
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,-y,1/2+z
3 -x,1/2+y,1/2-z
4 1/2+x,1/2-y,-z
_cell_length_a                   5.2662(15)
_cell_length_b                   22.631(3)
_cell_length_c                   22.631(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2697.24
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1 S 0.629269 1.13867 1.00924
O1 O 0.383503 1.05536 0.942511
O2 O 0.421441 0.945256 0.873789
O3 O 0.758404 0.933138 1.00371
O5 O 0.388915 0.965575 1.09852
N1 N 0.274255 1.08936 1.09836
N2 N 0.102324 1.08032 1.13099
N3 N -0.051803 1.07804 1.16493
C1 C 0.590654 1.01283 0.946317
H1 H 0.749565 1.0348 0.956431
C2 C 0.533684 0.970243 0.996209
H2 H 0.382681 0.945383 0.986221
C3 C 0.490815 1.0022 1.0531
H3 H 0.654896 1.01964 1.0669
C4 C 0.290704 1.05263 1.04527
H4 H 0.120949 1.03405 1.0384
C5 C 0.352112 1.0911 0.992977
H5 H 0.202966 1.1175 0.985836
C6 C 0.626542 0.984667 0.887594
H6A H 0.637317 1.0157 0.856868
H6B H 0.788413 0.962423 0.887422
C7 C 0.458194 0.921766 0.816401
H7A H 0.634649 0.907144 0.812682
H7B H 0.433209 0.953408 0.78676
C8 C 0.278352 0.872557 0.804248
C9 C 0.092116 0.878106 0.762823
H9 H 0.075135 0.914471 0.74223
C10 C -0.075575 0.831639 0.749657
H10 H -0.205331 0.836462 0.720897
C11 C -0.047266 0.778391 0.779704
H11 H -0.157493 0.746281 0.771154
C12 C 0.138668 0.772043 0.821533
H12 H 0.156636 0.735831 0.842349
C13 C 0.297463 0.818074 0.833011
H13 H 0.426866 0.812962 0.861807
C14 C 0.564323 0.947249 1.14182
H14A H 0.679367 0.980344 1.1519
H14B H 0.668393 0.914269 1.12635
C15 C 0.425093 0.927781 1.19539
C16 C 0.231555 0.886234 1.19183
H16 H 0.18579 0.870396 1.15444
C17 C 0.107751 0.868077 1.24072
H17 H -0.024791 0.839768 1.23765
C18 C 0.173625 0.890601 1.29506
H18 H 0.089173 0.877277 1.32968
C19 C 0.360846 0.932182 1.29909
H19 H 0.401494 0.948957 1.33639
C20 C 0.490241 0.94982 1.24967
H20 H 0.625471 0.977398 1.25304
C21 C 0.622447 1.18168 0.944238
C22 C 0.43892 1.22659 0.937999
H22 H 0.314007 1.23251 0.9677
C23 C 0.442753 1.26224 0.887746
H23 H 0.317067 1.29194 0.882764
C24 C 0.623449 1.2549 0.846167
H24 H 0.624708 1.27936 0.812054
C25 C 0.811268 1.21073 0.853372
H25 H 0.939934 1.20592 0.824344
C26 C 0.807653 1.17472 0.902405
H26 H 0.933661 1.14506 0.907189
O4C O 0.940002 0.778802 1.04354
H4C H 1.09083 0.76715 1.04671
O5C O 0.82007 0.816167 0.920074
H5C H 0.689669 0.824174 0.939893
C27C C 0.689611 0.871447 1.0134
H27E H 0.58282 0.856849 0.980495
H27F H 0.59318 0.867257 1.05072
C28C C 0.93629 0.836519 1.01661
H28C H 1.06036 0.861442 1.03892
C29C C 1.03748 0.831558 0.952567
H29E H 1.10866 0.869654 0.938858
H29F H 1.16974 0.800628 0.949429

#END
