# Electronic Supplementary Material (ESI) for Chemical Science.
# 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_leo258
_audit_block_doi                 10.5517/cc14myvk
_database_code_depnum_ccdc_archive 'CCDC 1061869'
_audit_update_record             
;
2015-04-24 deposited with the CCDC.
2015-05-26 downloaded from the CCDC.
;
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_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                   12.7841
_cell_length_b                   11.0665
_cell_length_c                   11.9336
_cell_angle_alpha                90
_cell_angle_beta                 116.51
_cell_angle_gamma                90
_cell_volume                     1510.79
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
O1 O 0.55638 0.603354 0.128196
O2 O 0.789986 0.581034 -0.137373
N1 N 0.732578 0.616366 0.125293
N2 N 0.620197 0.631728 -0.129039
N3 N 1.08886 0.436905 0.413429
C1 C 0.615648 0.631095 0.0750072
C2 C 0.562943 0.684048 -0.0571216
C3 C 0.736893 0.61727 -0.0796893
C4 C 0.800856 0.651517 0.0584326
C5 C 0.918582 0.58989 0.132972
C6 C 0.926973 0.586004 0.266505
C7 C 0.80028 0.548142 0.240285
C8 C 0.566151 0.822394 -0.0576835
C9 C 0.545277 0.609047 -0.261729
C10 C 1.01591 0.498894 0.347225
C11 C 0.95675 0.710434 0.330837
C12 C 0.777653 0.412869 0.2224
C13 C 0.736744 0.357566 0.105254
C14 C 0.724358 0.232414 0.0941102
C15 C 0.751668 0.161117 0.19927
C16 C 0.789448 0.215877 0.316042
C17 C 0.802304 0.340849 0.327372
H2 H 0.479132 0.655855 -0.0990732
H4 H 0.810633 0.738356 0.0591817
H5A H 0.919006 0.508021 0.100946
H5B H 0.983586 0.637782 0.131848
H7 H 0.77761 0.579408 0.303587
H8A H 0.644953 0.850948 -0.012548
H8B H 0.516753 0.855286 -0.0179793
H8C H 0.533937 0.852485 -0.147954
H9A H 0.479305 0.556817 -0.269689
H9B H 0.513327 0.686759 -0.303119
H9C H 0.593378 0.571365 -0.294972
H11A H 0.895746 0.76664 0.282424
H11B H 1.03258 0.73935 0.337298
H11C H 0.961786 0.704651 0.416332
H13 H 0.714798 0.405911 0.0328683
H14 H 0.695303 0.195365 0.0123607
H15 H 0.742211 0.0748206 0.191217
H16 H 0.807915 0.167081 0.386835
H17 H 0.829676 0.378621 0.40959

#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_leo259a
_audit_block_doi                 10.5517/cc14mywl
_database_code_depnum_ccdc_archive 'CCDC 1061870'
_audit_update_record             
;
2015-04-24 deposited with the CCDC.
2015-05-26 downloaded from the CCDC.
;
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,1/2+y,1/2-z
3 -x,-y,-z
4 1/2+x,1/2-y,1/2+z
_cell_length_a                   12.9749(13)
_cell_length_b                   10.6081(11)
_cell_length_c                   13.2011(14)
_cell_angle_alpha                90
_cell_angle_beta                 115.668(1)
_cell_angle_gamma                90
_cell_volume                     1637.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
O1 O 0.865906 0.450289 -0.133943
O2 O 1.05474 0.087673 0.156732
N1 N 0.843608 0.264401 -0.06095
N2 N 1.07688 0.234018 0.041409
N3 N 0.567613 0.160741 0.0662
C1 C 0.904457 0.349298 -0.089005
C2 C 1.02546 0.30841 -0.062899
H2A H 1.07237 0.386611 -0.050813
C3 C 1.01542 0.152355 0.070821
C4 C 0.891107 0.141489 -0.012739
H4A H 0.884265 0.082432 -0.074383
C5 C 0.81215 0.098313 0.038127
H5A H 0.837536 0.13166 0.115269
H5B H 0.808871 0.005164 0.040295
C6 C 0.695142 0.153909 -0.0421
C7 C 0.725582 0.285498 -0.077126
H7A H 0.676005 0.299351 -0.15894
C8 C 1.02802 0.238955 -0.163383
H8A H 1.10664 0.213375 -0.145299
H8B H 0.999886 0.294957 -0.228883
H8C H 0.979159 0.164053 -0.180317
C9 C 1.19962 0.249733 0.110784
H9A H 1.22379 0.195614 0.177299
H9B H 1.21582 0.337959 0.134379
H9C H 1.24149 0.226157 0.067156
C10 C 0.622556 0.163571 0.018144
C11 C 0.633466 0.070492 -0.145976
H11A H 0.61499 -0.010947 -0.122851
H11B H 0.683212 0.057079 -0.183558
H11C H 0.562793 0.112052 -0.197882
C12 C 0.714672 0.397748 -0.012377
C13 C 0.791163 0.420781 0.098516
H13A H 0.85396 0.365449 0.135593
C14 C 0.776566 0.523956 0.15554
H14A H 0.829189 0.538035 0.231587
C15 C 0.686319 0.606769 0.103153
C16 C 0.610587 0.584008 -0.008161
H16A H 0.548472 0.640083 -0.045579
C17 C 0.624385 0.480906 -0.065194
H17A H 0.571631 0.466821 -0.141194
C18 C 0.670612 0.719913 0.164608
H18C H 0.731299 0.721186 0.241627
H18D H 0.596028 0.71477 0.166447
H18A H 0.674322 0.79716 0.125604

#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_leo261
_audit_block_doi                 10.5517/cc14myxm
_database_code_depnum_ccdc_archive 'CCDC 1061871'
_audit_update_record             
;
2015-04-24 deposited with the CCDC.
2015-05-26 downloaded from the CCDC.
;
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a                   10.5264(4)
_cell_length_b                   10.6874(4)
_cell_length_c                   17.9960(6)
_cell_angle_alpha                74.8504(4)
_cell_angle_beta                 80.8262(4)
_cell_angle_gamma                76.8991(4)
_cell_volume                     1892.49
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1 S 0.03153(5) 1.19056(5) 0.62676(3)
S2 S 0.13990(4) 1.13764(4) 0.72128(3)
O1 O 0.04668(13) 0.86974(14) 0.59116(7)
O2 O -0.06162(12) 0.96424(13) 0.85841(7)
N1 N 0.13672(14) 0.89704(14) 0.69175(8)
N2 N -0.11506(14) 1.02583(15) 0.73372(8)
N3 N 0.49847(16) 0.95136(17) 0.70071(9)
C1 C 0.04518(17) 0.92788(18) 0.64109(10)
C2 C -0.06067(17) 1.04851(18) 0.65330(10)
C3 C -0.03010(17) 0.98184(16) 0.78874(10)
C4 C 0.11321(17) 0.96218(17) 0.75467(10)
C5 C 0.20862(17) 0.87812(18) 0.81210(10)
C6 C 0.32050(17) 0.80601(17) 0.76263(10)
C7 C 0.24740(16) 0.78364(17) 0.69912(10)
C8 C -0.1619(2) 1.0825(2) 0.59660(11)
C9 C -0.25373(18) 1.0770(2) 0.75590(12)
C10 C 0.41834(17) 0.89104(18) 0.72640(10)
C11 C 0.39270(19) 0.67580(19) 0.81042(11)
C12 C 0.33228(16) 0.77046(17) 0.62452(10)
C13 C 0.39866(17) 0.64471(18) 0.61745(10)
C14 C 0.48636(17) 0.62855(18) 0.55277(11)
C15 C 0.50854(17) 0.73646(18) 0.49297(10)
C16 C 0.43868(18) 0.86177(18) 0.49928(10)
C17 C 0.35248(17) 0.87891(18) 0.56458(10)
C18 C 0.6081(2) 0.7199(2) 0.42430(12)
H5A H 0.163(2) 0.813(2) 0.8488(12)
H5B H 0.240(2) 0.928(2) 0.8395(12)
H7A H 0.2122(19) 0.7023(19) 0.7219(11)
H8A H -0.204(2) 1.009(2) 0.6061(12)
H8B H -0.120(2) 1.094(2) 0.5463(15)
H8C H -0.225(2) 1.164(2) 0.6016(13)
H9A H -0.266(2) 1.047(2) 0.8112(15)
H9B H -0.309(2) 1.041(2) 0.7316(13)
H9C H -0.271(2) 1.170(2) 0.7422(13)
H11A H 0.432(2) 0.693(2) 0.8504(14)
H11B H 0.461(2) 0.633(2) 0.7787(13)
H11C H 0.328(2) 0.618(2) 0.8345(13)
H13A H 0.383(2) 0.569(2) 0.6566(12)
H14A H 0.534(2) 0.538(2) 0.5494(13)
H16A H 0.453(2) 0.935(2) 0.4587(12)
H17A H 0.308(2) 0.962(2) 0.5690(12)
H18A H 0.614(3) 0.636(3) 0.4114(16)
H18B H 0.692(3) 0.726(3) 0.4347(17)
H18C H 0.588(3) 0.790(3) 0.3796(17)
S1' S -0.19605(5) 0.71937(5) 0.74334(3)
S2' S -0.05712(4) 0.64545(4) 0.82176(3)
O1' O -0.28837(13) 0.41906(14) 0.73411(7)
O2' O 0.18454(12) 0.46093(13) 0.71651(7)
N4 N -0.12868(14) 0.42110(14) 0.80611(8)
N5 N -0.01099(15) 0.55007(16) 0.66627(9)
N6 N -0.15576(15) 0.43630(16) 1.02955(9)
C1' C -0.19847(17) 0.46492(18) 0.74404(10)
C2' C -0.15193(18) 0.58591(19) 0.68708(11)
C3' C 0.06504(17) 0.49325(17) 0.72466(10)
C4' C -0.01352(16) 0.47469(17) 0.80448(10)
C5' C 0.06315(17) 0.37884(17) 0.86792(10)
C6' C -0.03902(16) 0.30728(17) 0.92366(10)
C7' C -0.13769(17) 0.30119(17) 0.86884(10)
C8' C -0.2318(2) 0.6374(2) 0.61879(12)
C9' C 0.0504(2) 0.5803(2) 0.58614(11)
C10' C -0.10648(17) 0.38397(17) 0.98127(10)
C11' C 0.02333(19) 0.16979(18) 0.96799(11)
C12' C -0.27345(16) 0.28981(17) 0.90874(9)
C13' C -0.37361(17) 0.39810(18) 0.91362(10)
C14' C -0.49432(18) 0.38042(18) 0.95502(10)
C15' C -0.51640(17) 0.25482(18) 0.99457(10)
C16' C -0.41480(18) 0.14711(18) 0.99003(10)
C17' C -0.29569(17) 0.16365(17) 0.94702(10)
C18' C -0.6457(2) 0.2354(2) 1.04156(13)
H5C H 0.106(2) 0.423(2) 0.8941(12)
H5D H 0.126(2) 0.317(2) 0.8454(12)
H7B H -0.1028(19) 0.225(2) 0.8476(11)
H8D H -0.211(2) 0.554(2) 0.5916(12)
H8E H -0.201(3) 0.716(3) 0.5846(15)
H8F H -0.327(3) 0.663(3) 0.6386(15)
H9D H 0.141(3) 0.562(3) 0.5862(16)
H9E H 0.023(3) 0.668(3) 0.5617(16)
H9F H 0.026(3) 0.527(3) 0.5569(16)
H11D H 0.086(2) 0.176(2) 1.0001(14)
H11E H 0.068(2) 0.118(2) 0.9313(13)
H11F H -0.042(2) 0.127(2) 1.0023(13)
H13B H -0.361(2) 0.486(2) 0.8876(12)
H14B H -0.563(2) 0.454(2) 0.9584(12)
H16B H -0.428(2) 0.060(2) 1.0170(12)
H17B H -0.230(2) 0.090(2) 0.9431(12)
H18D H -0.679(3) 0.163(3) 1.0305(17)
H18E H -0.707(3) 0.308(3) 1.0327(17)
H18F H -0.634(3) 0.207(4) 1.093(2)
C19 C 0.4550(2) 1.2982(2) 0.78399(13)
C20 C 0.38952(18) 1.19016(19) 0.82633(11)
N7 N 0.33553(18) 1.10802(18) 0.85925(11)
H19A H 0.397(3) 1.377(3) 0.7856(16)
H19B H 0.480(3) 1.292(3) 0.7340(18)
H19C H 0.531(3) 1.297(3) 0.8093(15)

#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_leo267
_audit_block_doi                 10.5517/cc14myyn
_database_code_depnum_ccdc_archive 'CCDC 1061872'
_audit_update_record             
;
2015-04-24 deposited with the CCDC.
2015-05-26 downloaded from the CCDC.
;
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,1/2+y,1/2-z
3 -x,-y,-z
4 1/2+x,1/2-y,1/2+z
_cell_length_a                   7.4100(4)
_cell_length_b                   12.7993(7)
_cell_length_c                   19.9840(10)
_cell_angle_alpha                90
_cell_angle_beta                 90.5997(6)
_cell_angle_gamma                90
_cell_volume                     1895.23
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Br1 Br 0.47172(2) 0.60935(2) 1.11604(2)
S1 S 0.51151(6) 0.59035(3) 0.75692(2)
S2 S 0.75792(6) 0.62598(3) 0.80155(2)
O1 O 0.22061(16) 0.65626(10) 0.88688(6)
O2 O 0.73482(18) 0.89475(9) 0.80345(6)
O3 O 0.24732(19) 1.01322(10) 0.99085(6)
O4 O 0.39829(18) 0.89670(9) 0.92332(6)
N1 N 0.51777(17) 0.69838(11) 0.89459(7)
N2 N 0.47758(19) 0.80450(11) 0.77518(7)
N3 N 0.8553(2) 0.78635(12) 1.08434(8)
C1 C 0.3601(2) 0.68547(12) 0.86112(8)
C2 C 0.3801(2) 0.70794(13) 0.78612(8)
C3 C 0.6332(2) 0.82061(13) 0.81058(8)
C4 C 0.6743(2) 0.73183(12) 0.85893(8)
C5 C 0.8120(2) 0.75859(13) 0.91305(8)
C6 C 0.7554(2) 0.69218(13) 0.97401(8)
C7 C 0.5446(2) 0.68234(13) 0.96662(8)
C8 C 0.1993(2) 0.70235(16) 0.75010(9)
C9 C 0.4344(3) 0.87337(15) 0.71866(10)
C10 C 0.8088(2) 0.74641(13) 1.03624(9)
C11 C 0.8451(3) 0.58433(14) 0.97482(10)
C12 C 0.4375(2) 0.75822(12) 1.00866(8)
C13 C 0.3762(2) 0.85352(13) 0.98583(8)
C14 C 0.2853(2) 0.92355(13) 1.02633(9)
C15 C 0.2505(3) 0.90384(14) 1.09196(10)
C16 C 0.3082(2) 0.80739(14) 1.11683(9)
C17 C 0.3982(2) 0.73768(13) 1.07618(8)
C18 C 0.2862(3) 0.98858(15) 0.92279(10)
H5A H 0.797(3) 0.8297(16) 0.9231(9)
H5B H 0.937(3) 0.7450(15) 0.9005(9)
H7A H 0.510(3) 0.6144(14) 0.9775(10)
H8A H 0.124(3) 0.7596(18) 0.7676(11)
H8B H 0.147(3) 0.6364(16) 0.7606(10)
H8C H 0.214(3) 0.7064(16) 0.7035(11)
H9A H 0.514(3) 0.9275(19) 0.7191(12)
H9B H 0.312(4) 0.901(2) 0.7238(13)
H9C H 0.441(3) 0.8372(19) 0.6766(13)
H11A H 0.972(3) 0.5929(16) 0.9751(11)
H11B H 0.811(3) 0.5490(16) 0.9355(11)
H11C H 0.808(3) 0.5470(16) 1.0143(11)
H15A H 0.192(3) 0.9524(17) 1.1210(11)
H16A H 0.288(3) 0.7897(16) 1.1600(11)
H18A H 0.348(3) 1.0445(16) 0.9033(10)
H18B H 0.179(3) 0.9732(16) 0.8987(10)

#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_leo269
_audit_block_doi                 10.5517/cc14myzp
_database_code_depnum_ccdc_archive 'CCDC 1061873'
_audit_update_record             
;
2015-04-24 deposited with the CCDC.
2015-05-26 downloaded from the CCDC.
;
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,1/2+y,1/2-z
3 -x,-y,-z
4 1/2+x,1/2-y,1/2+z
_cell_length_a                   6.2565(4)
_cell_length_b                   10.3774(6)
_cell_length_c                   27.0887(15)
_cell_angle_alpha                90
_cell_angle_beta                 91.8367(7)
_cell_angle_gamma                90
_cell_volume                     1757.86
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1 S -0.53986(5) -0.48071(3) -0.27914(2)
S2 S -0.50052(5) -0.55892(3) -0.34869(2)
O1 O -0.89317(16) -0.22242(9) -0.30579(3)
O2 O -1.00191(16) -0.67590(9) -0.37572(4)
O3 O -0.60359(17) 0.15836(10) -0.44464(4)
O4 O -0.82683(16) -0.01920(9) -0.45312(4)
N1 N -0.79183(17) -0.36339(10) -0.36516(4)
N2 N -0.95419(18) -0.55527(11) -0.30526(4)
N3 N -0.26316(19) -0.36559(12) -0.45072(5)
C1 C -0.8482(2) -0.33079(12) -0.31887(5)
C2 C -0.8375(2) -0.44757(13) -0.28393(5)
C3 C -0.9213(2) -0.58510(12) -0.35353(5)
C4 C -0.7595(2) -0.49647(12) -0.37696(5)
C5 C -0.7593(2) -0.50066(12) -0.43287(5)
C6 C -0.6815(2) -0.36545(12) -0.44806(5)
C7 C -0.7662(2) -0.27441(12) -0.40681(4)
C8 C -0.9059(3) -0.41202(15) -0.23255(5)
C9 C -1.0458(2) -0.65338(14) -0.27322(5)
C10 C -0.4446(2) -0.36409(12) -0.44808(5)
C11 C -0.7653(2) -0.32328(13) -0.49937(5)
C12 C -0.6225(2) -0.16069(12) -0.39601(5)
C13 C -0.6618(2) -0.04598(12) -0.41996(5)
C14 C -0.5267(2) 0.05978(12) -0.41498(5)
C15 C -0.3435(2) 0.05668(13) -0.38607(5)
C16 C -0.2991(2) -0.05974(13) -0.36120(5)
C17 C -0.4351(2) -0.16498(13) -0.36576(5)
C18 C -0.8109(2) 0.11678(14) -0.46236(6)
H5A H -0.904(3) -0.5097(16) -0.4442(6)
H5B H -0.676(3) -0.5689(17) -0.4441(6)
H7A H -0.906(3) -0.2452(16) -0.4184(6)
H8A H -1.056(3) -0.3899(18) -0.2338(6)
H8B H -0.830(3) -0.339(2) -0.2216(7)
H8C H -0.878(3) -0.4807(19) -0.2101(7)
H9A H -1.095(3) -0.720(2) -0.2951(7)
H9B H -1.166(3) -0.6181(19) -0.2550(7)
H9C H -0.934(3) -0.6822(18) -0.2494(6)
H11A H -0.712(3) -0.3764(17) -0.5251(6)
H11B H -0.722(3) -0.2360(19) -0.5054(7)
H11C H -0.919(3) -0.3279(16) -0.5001(6)
H15A H -0.247(3) 0.1263(19) -0.3830(7)
H16A H -0.173(3) -0.0668(17) -0.3404(6)
H17A H -0.400(3) -0.2454(17) -0.3485(6)
H18A H -0.824(3) 0.1288(18) -0.4973(7)
H18B H -0.920(3) 0.1644(19) -0.4447(7)

#END
