# Electronic Supplementary Material (ESI) for Chemical Science.
# 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_aj85_2_0m
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C c'
_symmetry_Int_Tables_number      9
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 x,-y,1/2+z
3 1/2+x,1/2+y,z
4 1/2+x,1/2-y,1/2+z
_cell_length_a                   11.3153(9)
_cell_length_b                   14.4329(9)
_cell_length_c                   17.5533(11)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.232(4)
_cell_angle_gamma                90.00
_cell_volume                     2866.65
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Ag1 Ag 0.77613(6) 0.00664(2) 0.45733(4)
C1 C 1.0238(6) 0.5260(4) 0.2525(3)
C2 C 1.1531(7) 0.5063(4) 0.2361(4)
H2A H 1.1636 0.5033 0.1802
H2B H 1.2008 0.5590 0.2551
C3 C 1.2010(5) 0.4186(4) 0.2704(3)
C4 C 1.2433(6) 0.2604(4) 0.2483(3)
H4A H 1.3143 0.2754 0.2791
H4B H 1.2696 0.2266 0.2023
C5 C 1.1641(5) 0.1983(4) 0.2940(3)
C6 C 1.0970(5) 0.1292(4) 0.2595(3)
H6 H 1.0945 0.1259 0.2054
C7 C 1.0342(5) 0.0652(4) 0.3014(3)
H7 H 0.9891 0.0184 0.2767
C8 C 1.0380(5) 0.0707(3) 0.3812(3)
C9 C 1.0991(5) 0.1427(4) 0.4170(3)
H9 H 1.0975 0.1486 0.4709
C10 C 1.1620(5) 0.2057(4) 0.3733(3)
H10 H 1.2041 0.2544 0.3976
C11 C 0.9861(6) -0.0026(4) 0.4269(3)
C12 C 0.9608(5) -0.0660(4) 0.4674(3)
C13 C 0.9569(5) -0.1460(4) 0.5163(3)
C14 C 1.0636(5) -0.1940(4) 0.5292(3)
H14 H 1.1336 -0.1754 0.5035
C15 C 1.0664(6) -0.2679(4) 0.5790(3)
H15 H 1.1382 -0.3005 0.5877
C16 C 0.9621(6) -0.2950(4) 0.6171(4)
H16 H 0.9644 -0.3452 0.6521
C17 C 0.8590(6) -0.2502(4) 0.6043(3)
H17 H 0.7896 -0.2699 0.6299
C18 C 0.8531(5) -0.1744(4) 0.5532(3)
C19 C 0.7434(5) -0.1291(4) 0.5410(3)
C20 C 0.6464(5) -0.0953(4) 0.5319(3)
C21 C 0.5283(6) -0.0623(4) 0.5286(3)
C22 C 0.4394(6) -0.1083(4) 0.5703(3)
H22 H 0.4585 -0.1620 0.5991
C23 C 0.3265(6) -0.0759(4) 0.5693(3)
H23 H 0.2679 -0.1062 0.5988
C24 C 0.2954(6) 0.0007(4) 0.5258(4)
H24 H 0.2159 0.0220 0.5249
C25 C 0.3815(5) 0.0462(4) 0.4836(3)
H25 H 0.3602 0.0978 0.4528
C26 C 0.4974(6) 0.0170(4) 0.4858(3)
C27 C 0.5861(5) 0.0704(4) 0.4454(3)
C28 C 0.6442(5) 0.1291(4) 0.4146(3)
C29 C 0.6998(5) 0.2088(4) 0.3787(3)
C30 C 0.8102(5) 0.2399(4) 0.4020(3)
H30 H 0.8537 0.2062 0.4392
C31 C 0.8567(5) 0.3194(4) 0.3713(3)
H31 H 0.9320 0.3408 0.3878
C32 C 0.7942(5) 0.3688(3) 0.3164(3)
C33 C 0.6846(5) 0.3378(4) 0.2921(3)
H33 H 0.6424 0.3709 0.2539
C34 C 0.6364(5) 0.2580(4) 0.3238(3)
H34 H 0.5606 0.2370 0.3081
C35 C 0.8406(5) 0.4585(4) 0.2852(3)
H35A H 0.8009 0.4734 0.2363
H35B H 0.8254 0.5096 0.3215
O1 O 0.9768(4) 0.5995(3) 0.2465(2)
O2 O 0.9664(4) 0.4477(3) 0.2736(2)
O3 O 1.2478(4) 0.4157(3) 0.3327(2)
O4 O 1.1862(4) 0.3464(3) 0.2251(2)
Ag1 Ag 1.27613(6) 0.50664(2) 0.45733(4)
O3 O 0.7478(4) -0.0843(3) 0.3327(2)
B1 B 0.9460(8) 0.1016(6) 0.6240(5)
F1 F 0.8775(8) 0.1303(6) 0.5617(4)
F2 F 1.0571(8) 0.0760(10) 0.5981(8)
F3 F 0.8912(10) 0.0284(6) 0.6602(6)
F4 F 0.9589(9) 0.1752(6) 0.6743(4)
B1' B 0.9486(15) 0.0954(11) 0.6261(9)
F1' F 0.911(2) 0.1563(14) 0.5686(10)
F2' F 1.0613(16) 0.0639(18) 0.6087(15)
F3' F 0.8713(19) 0.0218(12) 0.6315(12)
F4' F 0.951(2) 0.1422(13) 0.6952(9)
B1" B 0.9689(15) 0.1035(11) 0.6247(9)
F1" F 0.8665(16) 0.1001(16) 0.5794(12)
F2" F 1.0378(19) 0.1783(12) 0.6016(11)
F3" F 1.0346(17) 0.0235(11) 0.6172(11)
F4" F 0.9379(19) 0.1142(13) 0.7007(8)

#END
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: '
_database_code_depnum_ccdc_archive 'CCDC 1012031'
#######################################################################
#
#                 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_mo_aj116_p21c
_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                   17.2933(12)
_cell_length_b                   27.625(2)
_cell_length_c                   10.1403(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 104.778(2)
_cell_angle_gamma                90.00
_cell_volume                     4684.06
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Ag1A Ag 0.489521(10) 0.585736(7) 0.307530(19)
C1A C 0.41428(14) 0.70201(9) 0.2705(2)
C2A C 0.47044(14) 0.73451(10) 0.2444(3)
H2A H 0.5040 0.7252 0.1877
C3A C 0.47691(15) 0.78018(10) 0.3014(3)
H3A H 0.5150 0.8024 0.2835
C4A C 0.42852(15) 0.79392(10) 0.3843(3)
H4A H 0.4336 0.8253 0.4237
C5A C 0.37241(15) 0.76173(11) 0.4098(3)
H5A H 0.3388 0.7714 0.4661
C6A C 0.36487(14) 0.71560(10) 0.3540(3)
H6A H 0.3267 0.6936 0.3722
C7A C 0.40327(14) 0.65545(10) 0.2036(3)
C8A C 0.38830(14) 0.61960(9) 0.1335(3)
C9A C 0.35691(13) 0.58548(9) 0.0244(2)
C10A C 0.29898(14) 0.60138(10) -0.0906(3)
H10A H 0.2807 0.6339 -0.0958
C11A C 0.26815(14) 0.56942(11) -0.1972(3)
H11A H 0.2282 0.5801 -0.2745
C12A C 0.29535(14) 0.52228(10) -0.1911(3)
H12A H 0.2745 0.5009 -0.2650
C13A C 0.35268(14) 0.50585(10) -0.0785(3)
H13A H 0.3708 0.4733 -0.0751
C14A C 0.38380(13) 0.53712(9) 0.0300(2)
C15A C 0.44248(14) 0.51903(9) 0.1454(3)
C16A C 0.49118(14) 0.49902(9) 0.2363(3)
C17A C 0.54708(14) 0.47216(9) 0.3382(3)
C18A C 0.55706(14) 0.42239(9) 0.3173(3)
H18A H 0.5272 0.4072 0.2362
C19A C 0.61050(15) 0.39581(10) 0.4150(3)
H19A H 0.6178 0.3623 0.4005
C20A C 0.65367(15) 0.41786(10) 0.5345(3)
H20A H 0.6900 0.3992 0.6014
C21A C 0.64432(14) 0.46650(10) 0.5567(3)
H21A H 0.6742 0.4811 0.6388
C22A C 0.59107(13) 0.49457(9) 0.4590(3)
C23A C 0.58500(13) 0.54578(10) 0.4832(3)
C24A C 0.59388(13) 0.58730(10) 0.5208(2)
C25A C 0.61722(14) 0.63368(10) 0.5837(3)
C26A C 0.64684(14) 0.63539(10) 0.7258(3)
H26A H 0.6483 0.6068 0.7786
C27A C 0.67400(15) 0.67878(10) 0.7889(3)
H27A H 0.6955 0.6799 0.8849
C28A C 0.66996(15) 0.72059(11) 0.7124(3)
H28A H 0.6881 0.7504 0.7561
C29A C 0.63934(17) 0.71897(11) 0.5715(3)
H29A H 0.6357 0.7478 0.5193
C30A C 0.61435(15) 0.67576(10) 0.5078(3)
H30A H 0.5950 0.6747 0.4114
B1C B 0.61771(18) 0.62755(12) 0.1067(3)
F1C F 0.61783(10) 0.59976(7) 0.22148(17)
F2C F 0.60118(15) 0.67420(7) 0.1287(3)
F3C F 0.55949(14) 0.61022(8) -0.00237(19)
F4C F 0.69087(11) 0.62283(10) 0.0800(2)
Ag1B Ag 0.007405(10) 0.591258(7) 0.158280(19)
C1B C -0.09059(15) 0.70041(10) 0.1100(3)
C2B C -0.03559(16) 0.71250(11) 0.0367(3)
H2B H 0.0001 0.6885 0.0200
C3B C -0.03213(17) 0.75881(12) -0.0120(3)
H3B H 0.0059 0.7665 -0.0619
C4B C -0.0833(2) 0.79364(12) 0.0111(3)
H4B H -0.0799 0.8258 -0.0203
C5B C -0.1404(2) 0.78178(13) 0.0809(4)
H5B H -0.1768 0.8058 0.0951
C6B C -0.1444(2) 0.73559(13) 0.1294(4)
H6B H -0.1839 0.7277 0.1761
C7B C -0.09378(14) 0.65346(10) 0.1696(3)
C8B C -0.10585(14) 0.61792(10) 0.2318(3)
C9B C -0.13013(14) 0.58285(10) 0.3184(3)
C10B C -0.18831(14) 0.59627(10) 0.3848(3)
H10B H -0.2136 0.6270 0.3668
C11B C -0.20929(14) 0.56499(10) 0.4768(3)
H11B H -0.2482 0.5746 0.5229
C12B C -0.17365(14) 0.51980(10) 0.5019(3)
H12B H -0.1881 0.4987 0.5657
C13B C -0.11733(14) 0.50522(10) 0.4349(3)
H13B H -0.0939 0.4740 0.4512
C14B C -0.09507(13) 0.53661(10) 0.3431(2)
C15B C -0.03641(14) 0.52067(10) 0.2743(3)
C16B C 0.01253(14) 0.50300(10) 0.2234(2)
C17B C 0.07141(14) 0.47860(10) 0.1698(3)
C18B C 0.08410(15) 0.42895(10) 0.1939(3)
H18B H 0.0530 0.4118 0.2434
C19B C 0.14151(16) 0.40485(11) 0.1462(3)
H19B H 0.1499 0.3712 0.1632
C20B C 0.18712(16) 0.42976(11) 0.0734(3)
H20B H 0.2265 0.4131 0.0407
C21B C 0.17525(15) 0.47852(11) 0.0489(3)
H21B H 0.2065 0.4953 -0.0011
C22B C 0.11734(14) 0.50377(10) 0.0970(2)
C23B C 0.10732(14) 0.55468(10) 0.0691(3)
C24B C 0.11480(14) 0.59589(11) 0.0340(3)
C25B C 0.13017(14) 0.64341(10) -0.0121(3)
C26B C 0.16968(15) 0.67842(11) 0.0796(3)
H26B H 0.1857 0.6714 0.1744
C27B C 0.18540(17) 0.72320(11) 0.0323(3)
H27B H 0.2119 0.7472 0.0948
C28B C 0.16283(16) 0.73328(12) -0.1052(3)
H28B H 0.1737 0.7643 -0.1369
C29B C 0.12448(16) 0.69872(12) -0.1973(3)
H29B H 0.1093 0.7059 -0.2920
C30B C 0.10816(15) 0.65355(11) -0.1514(3)
H30B H 0.0821 0.6296 -0.2145
B1D B 0.1331(2) 0.63031(13) 0.4404(3)
F1D F 0.08271(10) 0.65812(6) 0.33981(17)
F2D F 0.09434(16) 0.61955(8) 0.5402(2)
F3D F 0.20308(11) 0.65453(7) 0.4931(2)
F4D F 0.14797(10) 0.58668(6) 0.38061(17)

#END
_database_code_depnum_ccdc_archive 'CCDC 1012032'
