# Electronic Supplementary Material (ESI) for Catalysis Science & Technology.
# 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_ww19b
_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                   8.3293(2)
_cell_length_b                   25.9756(4)
_cell_length_c                   32.3117(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     6990.91
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
O1A O 0.8980(4) 0.20816(15) 0.19429(9)
H1A H 0.9033 0.2118 0.1685
O2A O 0.7108(4) 0.29429(12) 0.14447(10)
H2A H 0.6954 0.2849 0.1690
C1A C 0.6181(5) 0.19627(16) 0.17750(13)
C2A C 0.7447(5) 0.19600(17) 0.20524(14)
C3A C 0.7249(5) 0.18119(16) 0.24697(13)
C4A C 0.8558(6) 0.17992(17) 0.27490(14)
H4A H 0.9593 0.1905 0.2659
C5A C 0.8339(7) 0.16339(18) 0.31490(15)
H5A H 0.9220 0.1631 0.3336
C6A C 0.6823(8) 0.14699(19) 0.32832(16)
H6A H 0.6687 0.1348 0.3558
C7A C 0.5535(7) 0.14848(18) 0.30189(14)
H7A H 0.4509 0.1378 0.3115
C8A C 0.5710(6) 0.16561(16) 0.26076(13)
C9A C 0.4397(6) 0.16866(17) 0.23292(14)
H9A H 0.3352 0.1596 0.2422
C10A C 0.4612(5) 0.18448(16) 0.19259(13)
C11A C 0.3208(5) 0.18881(18) 0.16430(13)
C12A C 0.2885(6) 0.23453(19) 0.14317(14)
H12A H 0.3518 0.2643 0.1483
C13A C 0.1638(6) 0.2365(2) 0.11465(16)
H13A H 0.1411 0.2677 0.1004
C14A C 0.0729(6) 0.1929(2) 0.10719(17)
H14A H -0.0102 0.1940 0.0871
C15A C 0.1008(6) 0.1482(2) 0.12832(17)
H15A H 0.0359 0.1188 0.1233
C16A C 0.2238(6) 0.14583(19) 0.15712(15)
H16A H 0.2423 0.1149 0.1720
C17A C 0.6477(5) 0.20530(17) 0.13224(13)
C18A C 0.6951(5) 0.25311(17) 0.11878(14)
C19A C 0.7319(5) 0.26330(18) 0.07610(14)
C20A C 0.7929(6) 0.31103(18) 0.06285(15)
H20A H 0.8079 0.3382 0.0821
C21A C 0.8308(6) 0.3180(2) 0.02170(16)
H21A H 0.8728 0.3501 0.0127
C22A C 0.8081(6) 0.2784(2) -0.00705(16)
H22A H 0.8342 0.2838 -0.0353
C23A C 0.7486(6) 0.23188(19) 0.00543(14)
H23A H 0.7326 0.2054 -0.0144
C24A C 0.7104(6) 0.22264(18) 0.04739(14)
C25A C 0.6545(5) 0.17437(17) 0.06138(14)
H25A H 0.6362 0.1477 0.0418
C26A C 0.6257(5) 0.16493(17) 0.10286(13)
C27A C 0.5698(5) 0.11249(16) 0.11428(13)
C28A C 0.6393(6) 0.08401(18) 0.14623(14)
H28A H 0.7236 0.0987 0.1621
C29A C 0.5872(7) 0.03479(19) 0.15505(16)
H29A H 0.6364 0.0159 0.1768
C30A C 0.4640(7) 0.01286(19) 0.13250(17)
H30A H 0.4282 -0.0210 0.1387
C31A C 0.3938(7) 0.0404(2) 0.10106(16)
H31A H 0.3080 0.0257 0.0857
C32A C 0.4467(6) 0.08930(17) 0.09157(13)
H32A H 0.3987 0.1075 0.0693
O1B O 0.1801(4) 0.26150(12) 0.24676(10)
H1B H 0.1576 0.2725 0.2230
O2B O 0.3961(6) 0.3507(2) 0.19935(14)
H2B H 0.4302 0.3702 0.2181
C1B C 0.1536(5) 0.35195(18) 0.26263(13)
C2B C 0.1792(5) 0.30153(18) 0.27419(14)
C3B C 0.2027(6) 0.28680(19) 0.31607(14)
C4B C 0.2255(8) 0.2353(2) 0.32824(17)
H4B H 0.2296 0.2088 0.3080
C5B C 0.2418(11) 0.2233(3) 0.36939(19)
H5B H 0.2569 0.1885 0.3775
C6B C 0.2366(12) 0.2619(3) 0.3995(2)
H6B H 0.2438 0.2530 0.4280
C7B C 0.2210(9) 0.3123(3) 0.38832(17)
H7B H 0.2237 0.3383 0.4090
C8B C 0.2010(6) 0.3265(2) 0.34632(15)
C9B C 0.1750(6) 0.37791(19) 0.33413(14)
H9B H 0.1750 0.4041 0.3546
C10B C 0.1498(5) 0.39127(17) 0.29361(13)
C11B C 0.1159(5) 0.44594(18) 0.28437(14)
C12B C 0.1924(6) 0.47376(19) 0.25277(15)
H12B H 0.2660 0.4567 0.2350
C13B C 0.1621(8) 0.5257(2) 0.24716(17)
H13B H 0.2172 0.5440 0.2260
C14B C 0.0537(8) 0.5509(2) 0.27165(17)
H14B H 0.0326 0.5865 0.2672
C15B C -0.0252(7) 0.5246(2) 0.30296(17)
H15B H -0.0999 0.5419 0.3203
C16B C 0.0072(6) 0.47239(19) 0.30855(15)
H16B H -0.0478 0.4543 0.3298
C17B C 0.1188(7) 0.36394(19) 0.21805(14)
C18B C 0.2427(10) 0.3643(2) 0.18928(16)
C19B C 0.2131(15) 0.3803(3) 0.1489(2)
C20B C 0.3400(14) 0.3798(3) 0.1183(2)
H20B H 0.4456 0.3686 0.1248
C21B C 0.297(2) 0.3976(6) 0.0772(3)
H21B H 0.3730 0.3969 0.0554
C22B C 0.141(3) 0.4158(7) 0.0700(4)
H22B H 0.1177 0.4297 0.0435
C23B C 0.031(2) 0.4149(3) 0.0963(3)
H23B H -0.0741 0.4257 0.0891
C24B C 0.0654(17) 0.3978(3) 0.1368(2)
C25B C -0.0628(11) 0.3964(2) 0.1661(2)
H25B H -0.1660 0.4084 0.1581
C26B C -0.0406(8) 0.37817(19) 0.20602(17)
C27B C -0.1754(7) 0.37147(19) 0.23612(17)
C28B C -0.2192(6) 0.32245(18) 0.24900(16)
H28B H -0.1608 0.2934 0.2394
C29B C -0.3473(6) 0.3156(2) 0.2757(2)
H29B H -0.3779 0.2820 0.2841
C30B C -0.4312(7) 0.3583(3) 0.2901(3)
H30B H -0.5192 0.3540 0.3085
C31B C -0.3855(8) 0.4070(3) 0.2776(3)
H31B H -0.4414 0.4363 0.2877
C32B C -0.2608(8) 0.4133(2) 0.2507(2)
H32B H -0.2321 0.4470 0.2419
O1C O 0.8307(4) 0.59906(16) 0.06373(11)
H1C H 0.8389 0.6106 0.0395
O2C O 0.6175(7) 0.69526(14) 0.02691(11)
H2C H 0.6082 0.6791 0.0493
C1C C 0.5563(6) 0.58929(17) 0.04183(14)
C2C C 0.6769(6) 0.58433(19) 0.07081(15)
C3C C 0.6484(7) 0.56096(19) 0.11041(15)
C4C C 0.7707(7) 0.5565(2) 0.14033(17)
H4C H 0.8756 0.5691 0.1349
C5C C 0.7355(9) 0.5333(3) 0.17764(18)
H5C H 0.8157 0.5312 0.1985
C6C C 0.5832(9) 0.5129(3) 0.1850(2)
H6C H 0.5621 0.4965 0.2108
C7C C 0.4654(8) 0.5160(2) 0.15657(18)
H7C H 0.3631 0.5013 0.1622
C8C C 0.4936(7) 0.54085(19) 0.11837(16)
C9C C 0.3687(6) 0.54740(19) 0.08857(15)
H9C H 0.2640 0.5348 0.0943
C10C C 0.3990(6) 0.57176(17) 0.05184(14)
C11C C 0.2657(6) 0.58032(19) 0.02208(15)
C12C C 0.1781(7) 0.5397(2) 0.00666(17)
H12C H 0.2019 0.5055 0.0152
C13C C 0.0538(8) 0.5486(4) -0.0217(2)
H13C H -0.0044 0.5203 -0.0327
C14C C 0.0155(8) 0.5973(4) -0.0336(2)
H14C H -0.0692 0.6030 -0.0528
C15C C 0.1003(8) 0.6384(3) -0.01778(18)
H15C H 0.0735 0.6726 -0.0257
C16C C 0.2245(7) 0.6296(2) 0.00968(17)
H16C H 0.2831 0.6581 0.0203
C17C C 0.5942(6) 0.60973(17) -0.00015(14)
C18C C 0.6231(7) 0.66099(19) -0.00547(15)
C19C C 0.6546(8) 0.6835(2) -0.04469(16)
C20C C 0.6864(12) 0.7360(2) -0.0500(2)
H20C H 0.6870 0.7581 -0.0266
C21C C 0.7166(14) 0.7555(3) -0.0884(2)
H21C H 0.7396 0.7911 -0.0916
C22C C 0.7138(12) 0.7238(3) -0.1228(2)
H22C H 0.7291 0.7382 -0.1495
C23C C 0.6893(9) 0.6721(2) -0.11896(17)
H23C H 0.6959 0.6505 -0.1426
C24C C 0.6540(7) 0.65037(19) -0.07973(15)
C25C C 0.6215(6) 0.59781(17) -0.07440(14)
H25C H 0.6183 0.5760 -0.0980
C26C C 0.5944(5) 0.57701(17) -0.03613(13)
C27C C 0.5630(5) 0.52091(18) -0.03206(14)
C28C C 0.4529(6) 0.49632(19) -0.05804(15)
H28C H 0.3954 0.5158 -0.0780
C29C C 0.4271(7) 0.4444(2) -0.05500(17)
H29C H 0.3517 0.4284 -0.0730
C30C C 0.5082(8) 0.4147(2) -0.02640(17)
H30C H 0.4895 0.3787 -0.0245
C31C C 0.6164(7) 0.4384(2) -0.00079(18)
H31C H 0.6733 0.4186 0.0191
C32C C 0.6435(6) 0.49028(18) -0.00354(15)
H32C H 0.7193 0.5058 0.0145

#END
_database_code_depnum_ccdc_archive 'CCDC 1006298'
#######################################################################
#
#                 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_ww17_0m
_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                   12.6245(9)
_cell_length_b                   8.1476(6)
_cell_length_c                   14.5440(11)
_cell_angle_alpha                90.00
_cell_angle_beta                 114.0900(10)
_cell_angle_gamma                90.00
_cell_volume                     1365.69
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
O1 O -0.13919(12) 0.23687(19) 0.41425(9)
H1 H -0.0735 0.2717 0.4531
O2 O 0.07992(12) 0.03361(17) 0.42876(10)
H2 H 0.0150 0.0272 0.3797
C1 C -0.05927(16) 0.2853(2) 0.29256(13)
C2 C -0.15062(17) 0.2473(2) 0.31688(13)
C3 C -0.26442(16) 0.2186(2) 0.24331(14)
C4 C -0.35622(17) 0.1727(3) 0.27137(16)
H4 H -0.3413 0.1622 0.3406
C5 C -0.46381(18) 0.1441(3) 0.20075(16)
H5 H -0.5235 0.1134 0.2213
C6 C -0.49044(17) 0.1589(3) 0.09531(15)
C7 C -0.60351(18) 0.1297(3) 0.02295(17)
H7 H -0.6628 0.1008 0.0443
C8 C -0.62922(19) 0.1421(3) -0.07716(17)
H8 H -0.7060 0.1222 -0.1253
C9 C -0.54222(19) 0.1843(3) -0.10882(17)
H9 H -0.5600 0.1930 -0.1787
C10 C -0.43199(18) 0.2131(3) -0.04009(15)
H10 H -0.3739 0.2418 -0.0629
C11 C -0.40225(17) 0.2013(3) 0.06435(15)
C12 C -0.28546(16) 0.2322(2) 0.14020(14)
C13 C -0.19161(16) 0.2755(2) 0.11622(14)
H13 H -0.2052 0.2876 0.0473
C14 C -0.08118(16) 0.3011(2) 0.18827(13)
C15 C 0.05868(16) 0.3158(2) 0.37393(13)
C16 C 0.12348(16) 0.1892(2) 0.43378(14)
C17 C 0.24059(16) 0.2098(2) 0.50260(14)
C18 C 0.30490(17) 0.0775(3) 0.56499(14)
H18 H 0.2676 -0.0246 0.5629
C19 C 0.41757(18) 0.0958(3) 0.62668(15)
H19 H 0.4581 0.0073 0.6690
C20 C 0.47769(17) 0.2465(3) 0.62979(15)
C21 C 0.59774(18) 0.2629(3) 0.69163(17)
H21 H 0.6387 0.1747 0.7340
C22 C 0.65468(19) 0.4047(3) 0.69063(18)
H22 H 0.7349 0.4145 0.7329
C23 C 0.59702(18) 0.5350(3) 0.62873(16)
H23 H 0.6381 0.6321 0.6275
C24 C 0.48022(18) 0.5224(3) 0.56926(15)
H24 H 0.4411 0.6124 0.5278
C25 C 0.41738(16) 0.3795(3) 0.56836(14)
C26 C 0.29409(16) 0.3624(3) 0.50575(13)
C27 C 0.22608(16) 0.4941(3) 0.44855(14)
H27 H 0.2606 0.5991 0.4533
C28 C 0.11060(16) 0.4731(2) 0.38603(14)
C29 C 0.01155(16) 0.3411(2) 0.15392(14)
C30 C -0.00978(18) 0.4604(3) 0.07831(15)
H30 H -0.0826 0.5151 0.0509
C31 C 0.0743(2) 0.4987(3) 0.04356(16)
H31 H 0.0584 0.5792 -0.0076
C32 C 0.1807(2) 0.4216(3) 0.08231(17)
H32 H 0.2380 0.4480 0.0580
C33 C 0.20277(19) 0.3049(3) 0.15737(16)
H33 H 0.2759 0.2513 0.1850
C34 C 0.11917(17) 0.2660(3) 0.19229(15)
H34 H 0.1360 0.1859 0.2438
C35 C 0.03876(16) 0.6153(2) 0.33124(13)
C36 C -0.06193(17) 0.6570(3) 0.34388(15)
H36 H -0.0832 0.5969 0.3897
C37 C -0.13049(18) 0.7853(3) 0.28981(16)
H37 H -0.1978 0.8147 0.2999
C38 C -0.1023(2) 0.8713(3) 0.22126(17)
H38 H -0.1514 0.9568 0.1825
C39 C -0.0026(2) 0.8326(3) 0.20925(16)
H39 H 0.0173 0.8922 0.1624
C40 C 0.06893(18) 0.7071(3) 0.26504(15)
H40 H 0.1390 0.6837 0.2580

#END
_database_code_depnum_ccdc_archive 'CCDC 1006299'
