# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2014

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_pere31
_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                   14.3991(5)
_cell_length_b                   3.8277(1)
_cell_length_c                   21.9485(8)
_cell_angle_alpha                90
_cell_angle_beta                 106.590(2)
_cell_angle_gamma                90
_cell_volume                     1159.34
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1 S 0.67620(17) 0.6093(7) 0.42656(11)
S2 S 0.45323(18) 0.2448(7) 0.42778(11)
S3 S 0.40001(16) 0.2590(8) 0.02311(10)
C1 C 0.7492(7) 0.733(3) 0.3788(5)
H1 H 0.8127 0.8268 0.3940
C2 C 0.7011(7) 0.675(2) 0.3163(4)
H2 H 0.7291 0.7262 0.2830
C3 C 0.6065(6) 0.532(2) 0.3045(4)
C4 C 0.5831(7) 0.475(2) 0.3618(4)
C5 C 0.4933(7) 0.326(3) 0.3620(4)
C6 C 0.4268(6) 0.218(2) 0.3072(4)
C7 C 0.3416(7) 0.071(3) 0.3183(4)
H7 H 0.2879 -0.0172 0.2859
C8 C 0.3473(7) 0.074(3) 0.3823(4)
H8 H 0.2975 -0.0110 0.3989
C9 C 0.5385(6) 0.426(3) 0.2446(4)
C10 C 0.5592(7) 0.494(3) 0.1870(4)
H10 H 0.6171 0.6091 0.1859
C11 C 0.4899(6) 0.382(3) 0.1307(4)
N12 N 0.4980(5) 0.421(3) 0.0706(3)
N13 N 0.3440(5) 0.127(2) 0.0726(4)
C14 C 0.4024(6) 0.207(2) 0.1317(4)
C15 C 0.3816(6) 0.156(3) 0.1901(4)
H15 H 0.3228 0.0468 0.1913
C16 C 0.4483(7) 0.266(3) 0.2457(4)

#END
_database_code_depnum_ccdc_archive 'CCDC 972782'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_pere27
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21'
_symmetry_Int_Tables_number      4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,-z
_cell_length_a                   4.84071(15)
_cell_length_b                   31.7935(9)
_cell_length_c                   15.2612(4)
_cell_angle_alpha                90
_cell_angle_beta                 98.8122(13)
_cell_angle_gamma                90
_cell_volume                     2321.02
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1 S 0.16780(12) -0.065594(17) 0.92779(4)
S2 S 0.57388(12) 0.017770(18) 0.87080(4)
S3 S 0.00484(14) 0.114600(19) 1.34439(4)
C1 C -0.0413(5) -0.08275(8) 1.00394(16)
C2 C -0.0590(5) -0.05345(8) 1.06743(16)
H2 H -0.1664 -0.0573 1.1139
C3 C 0.0997(5) -0.01612(8) 1.05779(16)
C4 C 0.2334(5) -0.01832(7) 0.98435(16)
C5 C 0.4024(5) 0.01548(8) 0.96175(15)
C6 C 0.4435(5) 0.05081(8) 1.01409(17)
C7 C 0.6223(5) 0.08073(8) 0.97938(16)
H7 H 0.6749 0.1069 1.0071
C8 C 0.7084(5) 0.06777(8) 0.90290(16)
C9 C 0.1312(5) 0.02085(8) 1.11442(15)
C10 C -0.0068(5) 0.02381(8) 1.18759(15)
H10 H -0.1219 0.0014 1.2021
C11 C 0.0267(5) 0.06045(8) 1.23988(16)
N12 N -0.1002(5) 0.06883(7) 1.31125(14)
N13 N 0.2101(5) 0.12739(7) 1.27481(14)
C14 C 0.2042(5) 0.09392(8) 1.21885(16)
C15 C 0.3440(5) 0.09082(8) 1.14509(16)
H15 H 0.4616 0.1130 1.1313
C16 C 0.3092(5) 0.05519(8) 1.09256(16)
C17 C -0.1717(5) -0.12549(8) 0.99229(17)
H17A H -0.3185 -0.1251 0.9394
H17B H -0.2634 -0.1318 1.0445
C18 C 0.0361(5) -0.16060(8) 0.98136(18)
H18A H 0.1456 -0.1525 0.9343
H18B H 0.1682 -0.1635 1.0374
C19 C -0.1013(6) -0.20307(8) 0.95769(17)
H19A H -0.2371 -0.2001 0.9025
H19B H -0.2059 -0.2117 1.0056
C20 C 0.1093(6) -0.23735(8) 0.94449(18)
H20A H 0.2268 -0.2273 0.9011
H20B H 0.2335 -0.2421 1.0015
C21 C -0.0240(6) -0.27905(8) 0.91206(17)
H21A H -0.1429 -0.2746 0.8540
H21B H -0.1459 -0.2889 0.9544
C22 C 0.1924(6) -0.31295(8) 0.90240(18)
H22A H 0.3094 -0.3039 0.8589
H22B H 0.0969 -0.3392 0.8823
H22C H 0.3100 -0.3176 0.9598
C23 C 0.8913(6) 0.09049(8) 0.84689(16)
H23A H 0.7915 0.0923 0.7853
H23B H 1.0634 0.0738 0.8457
C24 C 0.9731(5) 0.13483(8) 0.87999(16)
H24A H 0.8019 0.1509 0.8863
H24B H 1.0889 0.1330 0.9392
C25 C 1.1357(6) 0.15834(8) 0.81705(16)
H25A H 1.0245 0.1583 0.7569
H25B H 1.3120 0.1430 0.8138
C26 C 1.2054(6) 0.20375(9) 0.84472(17)
H26A H 1.0314 0.2184 0.8536
H26B H 1.3328 0.2038 0.9020
C27 C 1.3419(7) 0.22763(10) 0.77654(19)
H27A H 1.2219 0.2252 0.7181
H27B H 1.5235 0.2142 0.7716
C28 C 1.3914(9) 0.27418(11) 0.7984(2)
H28A H 1.2135 0.2876 0.8050
H28B H 1.4705 0.2879 0.7503
H28C H 1.5219 0.2769 0.8539
S31 S 1.11355(12) 0.487388(17) 0.31118(4)
S32 S 0.68538(12) 0.568462(17) 0.36776(4)
S33 S 0.58884(14) 0.388838(19) 0.78998(4)
C31 C 1.2595(5) 0.43900(8) 0.34313(16)
C32 C 1.1834(5) 0.42624(8) 0.42136(16)
H32 H 1.2439 0.4005 0.4494
C33 C 1.0034(5) 0.45530(8) 0.45744(16)
C34 C 0.9503(5) 0.49052(8) 0.40406(16)
C35 C 0.7742(5) 0.52330(7) 0.42640(16)
C36 C 0.6473(5) 0.52075(8) 0.50152(16)
C37 C 0.4739(5) 0.55666(8) 0.51027(16)
H37 H 0.3691 0.5601 0.5576
C38 C 0.4751(5) 0.58516(8) 0.44392(17)
C39 C 0.8772(5) 0.45095(7) 0.53731(16)
C40 C 0.9241(5) 0.41562(8) 0.59073(16)
H40 H 1.0481 0.3942 0.5774
C41 C 0.7852(5) 0.41185(8) 0.66512(16)
N42 N 0.7987(5) 0.37838(7) 0.72072(14)
N43 N 0.4744(5) 0.43512(7) 0.75689(14)
C44 C 0.5994(5) 0.44438(8) 0.68601(16)
C45 C 0.5595(5) 0.48084(8) 0.63295(16)
H45 H 0.4422 0.5029 0.6477
C46 C 0.6921(5) 0.48422(7) 0.55959(16)
C47 C 1.4402(5) 0.41717(8) 0.28577(17)
H47A H 1.6049 0.4350 0.2812
H47B H 1.3336 0.4140 0.2254
C48 C 1.5414(5) 0.37383(8) 0.32048(16)
H48A H 1.6534 0.3770 0.3801
H48B H 1.3776 0.3560 0.3264
C49 C 1.7179(5) 0.35218(8) 0.25919(17)
H49A H 1.8723 0.3712 0.2497
H49B H 1.6006 0.3475 0.2010
C50 C 1.8425(5) 0.31003(8) 0.29396(17)
H50A H 1.9786 0.3008 0.2556
H50B H 1.9468 0.3144 0.3543
C51 C 1.6306(5) 0.27483(8) 0.29779(17)
H51A H 1.5189 0.2712 0.2383
H51B H 1.5012 0.2830 0.3392
C52 C 1.7687(6) 0.23297(9) 0.32798(19)
H52A H 1.9044 0.2254 0.2891
H52B H 1.6256 0.2110 0.3251
H52C H 1.8647 0.2356 0.3891
C53 C 0.3231(5) 0.62649(8) 0.43227(17)
H53A H 0.1818 0.6273 0.4728
H53B H 0.2226 0.6282 0.3708
C54 C 0.5134(5) 0.66480(8) 0.45033(18)
H54A H 0.6104 0.6637 0.5123
H54B H 0.6573 0.6639 0.4107
C55 C 0.3510(5) 0.70598(8) 0.43564(17)
H55A H 0.2631 0.7077 0.3728
H55B H 0.1996 0.7060 0.4725
C56 C 0.5343(5) 0.74454(8) 0.45851(17)
H56A H 0.6214 0.7427 0.5215
H56B H 0.6865 0.7443 0.4220
C57 C 0.3779(6) 0.78605(8) 0.44391(18)
H57A H 0.2424 0.7882 0.4861
H57B H 0.2717 0.7867 0.3831
C58 C 0.5768(6) 0.82362(8) 0.45661(19)
H58A H 0.6853 0.8228 0.5163
H58B H 0.4686 0.8498 0.4491
H58C H 0.7041 0.8224 0.4125

#END
_database_code_depnum_ccdc_archive 'CCDC 972783'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_pere32
_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                   9.8572(8)
_cell_length_b                   15.7403(13)
_cell_length_c                   16.6359(13)
_cell_angle_alpha                95.708(4)
_cell_angle_beta                 103.443(4)
_cell_angle_gamma                107.045(4)
_cell_volume                     2360.85
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1 S 0.72130(4) -0.05078(2) 0.25987(2)
S2 S 0.94288(4) 0.36854(2) 0.32837(2)
S3 S 1.38494(4) 0.15913(2) 0.56266(2)
C1 C 0.57547(16) -0.03911(11) 0.18485(9)
C2 C 0.58903(17) 0.04915(10) 0.18442(9)
H2 H 0.5192 0.0687 0.1480
C3 C 0.71918(16) 0.10984(10) 0.24442(9)
C4 C 0.76978(16) 0.20733(10) 0.26094(9)
C5 C 0.70043(17) 0.26699(10) 0.22324(9)
H5 H 0.6081 0.2467 0.1817
C6 C 0.77976(17) 0.35571(10) 0.25279(9)
C7 C 0.80301(16) 0.06552(10) 0.29014(9)
C8 C 0.94070(16) 0.10998(10) 0.35434(9)
C9 C 1.01951(17) 0.06237(10) 0.39962(9)
H9 H 0.9832 -0.0018 0.3906
C10 C 1.15440(17) 0.11071(10) 0.45930(9)
N11 N 1.24575(14) 0.07455(9) 0.50726(8)
N12 N 1.34103(14) 0.24372(9) 0.53217(8)
C13 C 1.20866(17) 0.20808(10) 0.47340(9)
C14 C 1.12749(17) 0.25620(10) 0.42823(9)
H14 H 1.1631 0.3204 0.4379
C15 C 0.99422(17) 0.20859(10) 0.36913(9)
C16 C 0.90300(17) 0.25252(10) 0.32061(9)
C17 C 0.45589(17) -0.12284(10) 0.13267(10)
H17A H 0.4019 -0.1551 0.1698
H17B H 0.5024 -0.1632 0.1086
C18 C 0.34510(17) -0.10482(10) 0.06108(10)
H18A H 0.3983 -0.0707 0.0246
H18B H 0.2936 -0.0674 0.0847
C19 C 0.23162(17) -0.19308(10) 0.00860(10)
H19A H 0.2833 -0.2279 -0.0183
H19B H 0.1859 -0.2294 0.0465
C20 C 0.10986(17) -0.17982(11) -0.05943(10)
H20A H 0.1547 -0.1452 -0.0986
H20B H 0.0592 -0.1439 -0.0330
C21 C -0.00368(18) -0.26944(12) -0.10908(10)
H21A H 0.0465 -0.3041 -0.1374
H21B H -0.0450 -0.3052 -0.0695
C22 C -0.12956(19) -0.25721(13) -0.17475(11)
H22A H -0.1836 -0.2262 -0.1468
H22B H -0.1967 -0.3165 -0.2060
H22C H -0.0893 -0.2211 -0.2137
C23 C 0.74541(17) 0.43845(10) 0.22979(10)
H23A H 0.8211 0.4722 0.2042
H23B H 0.7522 0.4780 0.2817
C24 C 0.59303(17) 0.41832(10) 0.16886(9)
H24A H 0.5170 0.3831 0.1934
H24B H 0.5869 0.3810 0.1158
C25 C 0.56100(17) 0.50470(11) 0.14975(10)
H25A H 0.5699 0.5426 0.2031
H25B H 0.6361 0.5392 0.1242
C26 C 0.40792(17) 0.48651(11) 0.09055(10)
H26A H 0.3996 0.4491 0.0370
H26B H 0.3330 0.4513 0.1158
C27 C 0.37392(18) 0.57214(12) 0.07179(10)
H27A H 0.3820 0.6098 0.1251
H27B H 0.4479 0.6073 0.0459
C28 C 0.21990(19) 0.55124(13) 0.01282(11)
H28A H 0.2128 0.5161 -0.0409
H28B H 0.2017 0.6079 0.0034
H28C H 0.1463 0.5163 0.0381
S31 S 0.52226(4) 0.04450(2) 0.39756(2)
S32 S 0.73969(4) 0.46394(2) 0.47549(2)
S33 S 1.19461(4) 0.25357(3) 0.69593(2)
C31 C 0.37155(17) 0.05744(11) 0.32827(9)
C32 C 0.38495(17) 0.14635(10) 0.32985(9)
H32 H 0.3131 0.1666 0.2960
C33 C 0.51764(17) 0.20563(10) 0.38744(9)
C34 C 0.56730(17) 0.30298(10) 0.40645(9)
C35 C 0.49252(17) 0.36295(10) 0.37459(9)
H35 H 0.3977 0.3429 0.3353
C36 C 0.57005(17) 0.45134(10) 0.40591(9)
C37 C 0.60484(17) 0.16039(10) 0.42909(9)
C38 C 0.74496(17) 0.20454(10) 0.49110(9)
C39 C 0.82761(17) 0.15682(10) 0.53334(9)
H39 H 0.7932 0.0926 0.5227
C40 C 0.96337(17) 0.20511(10) 0.59232(9)
N41 N 1.05593(14) 0.16887(9) 0.63962(8)
N42 N 1.14930(14) 0.33831(9) 0.66589(8)
C43 C 1.01684(17) 0.30267(11) 0.60743(9)
C44 C 0.93366(17) 0.35084(10) 0.56448(9)
H44 H 0.9693 0.4150 0.5741
C45 C 0.79817(17) 0.30322(10) 0.50757(9)
C46 C 0.70314(17) 0.34794(10) 0.46339(9)
C47 C 0.24720(17) -0.02478(10) 0.27780(10)
H47A H 0.1945 -0.0555 0.3162
H47B H 0.2891 -0.0670 0.2522
C48 C 0.13627(17) -0.00444(10) 0.20832(10)
H48A H 0.1882 0.0278 0.1704
H48B H 0.0901 0.0355 0.2335
C49 C 0.01667(17) -0.09123(10) 0.15783(10)
H49A H 0.0640 -0.1303 0.1326
H49B H -0.0322 -0.1238 0.1967
C50 C -0.10036(17) -0.07651(11) 0.08824(10)
H50A H -0.1440 -0.0344 0.1125
H50B H -0.0533 -0.0482 0.0467
C51 C -0.22234(18) -0.16438(11) 0.04383(10)
H51A H -0.2694 -0.1925 0.0854
H51B H -0.1784 -0.2065 0.0200
C52 C -0.3406(2) -0.15081(14) -0.02670(11)
H52A H -0.3806 -0.1065 -0.0042
H52B H -0.4203 -0.2084 -0.0501
H52C H -0.2968 -0.1288 -0.0710
C53 C 0.53055(17) 0.53458(10) 0.39020(10)
H53A H 0.6071 0.5744 0.3688
H53B H 0.5316 0.5677 0.4443
C54 C 0.37971(17) 0.51541(10) 0.32760(9)
H54A H 0.3765 0.4807 0.2738
H54B H 0.3018 0.4782 0.3498
C55 C 0.34956(17) 0.60279(10) 0.31208(10)
H55A H 0.4268 0.6390 0.2888
H55B H 0.3568 0.6381 0.3665
C56 C 0.19823(17) 0.58791(10) 0.25185(10)
H56A H 0.1867 0.5473 0.1995
H56B H 0.1207 0.5575 0.2778
C57 C 0.17554(18) 0.67545(11) 0.22974(11)
H57A H 0.2544 0.7067 0.2051
H57B H 0.1843 0.7155 0.2818
C58 C 0.02564(19) 0.65956(12) 0.16783(11)
H58A H 0.0184 0.6226 0.1150
H58B H 0.0153 0.7178 0.1571
H58C H -0.0530 0.6281 0.1917

#END
_database_code_depnum_ccdc_archive 'CCDC 972784'
