# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_vL163SF_0m
_database_code_depnum_ccdc_archive 'CCDC 1449174'
_audit_update_record             
;
2016-01-22 deposited with the CCDC.
2016-02-23 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                   11.1021(7)
_cell_length_b                   14.8321(10)
_cell_length_c                   26.1690(17)
_cell_angle_alpha                90
_cell_angle_beta                 90.0492(12)
_cell_angle_gamma                90
_cell_volume                     4309.18
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Au1 Au 0.20425(4) 0.16007(2) -0.00409(2)
N1 N 0.1442(3) 0.35128(16) 0.02956(11)
C2 C 0.2165(2) 0.29616(18) 0.00209(12)
N3 N 0.2945(3) 0.35212(16) -0.02237(10)
C4 C 0.2704(4) 0.4398(2) -0.00935(16)
H4 H 0.3122 0.4915 -0.0213
C5 C 0.1787(4) 0.4397(2) 0.02277(14)
H5 H 0.1432 0.4911 0.0383
S1 S 0.18989(12) 0.00654(6) -0.01143(5)
C6 C 0.3404(13) -0.0275(4) -0.0197(5)
H6C H 0.3454 -0.0934 -0.0176
H6D H 0.3905 -0.0005 0.0070
H6E H 0.3690 -0.0076 -0.0533
C7 C 0.1515(9) -0.0338(10) 0.0488(4)
H7C H 0.1466 -0.0998 0.0478
H7D H 0.0733 -0.0090 0.0589
H7E H 0.2130 -0.0155 0.0736
C1A C 0.0494(3) 0.3235(2) 0.06519(13)
B2A B -0.0315(4) 0.2283(3) 0.05418(17)
H2A H -0.0176 0.1826 0.0206
B3A B -0.1000(4) 0.3347(3) 0.04620(16)
H3A H -0.1310 0.3590 0.0079
B4A B -0.0351(4) 0.4087(3) 0.09210(16)
H4A H -0.0235 0.4821 0.0834
B5A B 0.0740(4) 0.3494(3) 0.12837(16)
H5A H 0.1566 0.3836 0.1435
B6A B 0.0753(4) 0.2360(3) 0.10528(17)
H6A H 0.1596 0.1945 0.1056
B7A B -0.0672(5) 0.1877(3) 0.1161(2)
H7A H -0.0782 0.1139 0.1239
B8A B -0.1750(4) 0.2485(3) 0.08060(19)
H8A H -0.2578 0.2150 0.0651
B9A B -0.1781(4) 0.3610(3) 0.10362(17)
H9A H -0.2623 0.4025 0.1033
B10A B -0.0713(5) 0.3690(4) 0.15367(19)
H10A H -0.0857 0.4160 0.1866
B11A B -0.0014(5) 0.2630(4) 0.16210(17)
H11A H 0.0315 0.2395 0.2003
B12A B -0.1572(5) 0.2697(3) 0.14693(19)
H12A H -0.2278 0.2504 0.1754
C1B C 0.3914(3) 0.32610(19) -0.05743(12)
B2B B 0.4776(4) 0.2343(2) -0.04349(15)
H2B H 0.4653 0.1907 -0.0090
B3B B 0.5373(4) 0.3454(3) -0.03849(16)
H3B H 0.5645 0.3748 -0.0008
B4B B 0.4687(4) 0.4121(3) -0.08666(16)
H4B H 0.4507 0.4856 -0.0805
B5B B 0.3669(5) 0.3433(3) -0.12142(16)
H5B H 0.2819 0.3715 -0.1380
B6B B 0.3730(4) 0.2333(3) -0.09535(15)
H6B H 0.2918 0.1885 -0.0951
B7B B 0.5195(5) 0.1900(3) -0.10344(19)
H7B H 0.5365 0.1162 -0.1087
B8B B 0.6216(4) 0.2594(3) -0.06897(18)
H8B H 0.7061 0.2317 -0.0517
B9B B 0.6153(4) 0.3698(3) -0.09587(18)
H9B H 0.6957 0.4154 -0.0964
B10B B 0.5106(5) 0.3681(4) -0.14692(19)
H10B H 0.5218 0.4124 -0.1813
B11B B 0.4505(5) 0.2576(3) -0.15241(16)
H11B H 0.4219 0.2289 -0.1901
B12B B 0.6053(4) 0.2736(3) -0.13613(18)
H12B H 0.6793 0.2550 -0.1632
Li1 Li 0.4926(6) 0.1336(4) 0.2340(2)
O1 O 0.4937(3) 0.18459(17) 0.30156(9)
C1T C 0.4448(5) 0.1337(4) 0.34347(16)
H1A H 0.4801 0.0724 0.3445
H1B H 0.3562 0.1284 0.3403
C2T C 0.4783(5) 0.1862(4) 0.39098(18)
H2C H 0.4117 0.1851 0.4161
H2D H 0.5515 0.1608 0.4071
C3T C 0.5002(5) 0.2782(3) 0.37281(18)
H3C H 0.5572 0.3105 0.3954
H3D H 0.4243 0.3130 0.3704
C4T C 0.5546(4) 0.2622(3) 0.32028(16)
H4C H 0.5407 0.3146 0.2976
H4D H 0.6423 0.2510 0.3228
O2 O 0.6374(3) 0.0703(2) 0.22032(11)
C5T C 0.6719(4) 0.0267(3) 0.17321(17)
H5C H 0.7016 0.0717 0.1483
H5D H 0.6023 -0.0054 0.1581
C6T C 0.7667(5) -0.0366(4) 0.1864(2)
H6I H 0.8390 -0.0241 0.1654
H6J H 0.7396 -0.0988 0.1789
C7T C 0.7972(15) -0.0287(12) 0.2407(3)
H7I H 0.7680 -0.0814 0.2602
H7J H 0.8852 -0.0225 0.2457
C8T C 0.7349(14) 0.0521(13) 0.2554(6)
H8C H 0.7918 0.1035 0.2555
H8D H 0.7025 0.0450 0.2904
O3 O 0.4587(3) 0.2232(2) 0.18307(10)
C9T C 0.4012(8) 0.3066(4) 0.1918(2)
H9C H 0.4230 0.3311 0.2258
H9D H 0.3125 0.3002 0.1898
C10T C 0.4477(7) 0.3662(4) 0.1496(3)
H10C H 0.3926 0.4174 0.1429
H10D H 0.5291 0.3897 0.1575
C11T C 0.4503(7) 0.3044(5) 0.1075(2)
H11T H 0.5120 0.3230 0.0823
H11S H 0.3709 0.3026 0.0903
C12T C 0.4801(5) 0.2153(4) 0.12910(18)
H12T H 0.4282 0.1680 0.1140
H12S H 0.5653 0.1999 0.1224
O4 O 0.361(3) 0.057(2) 0.2211(18)
C13T C 0.374(3) -0.038(2) 0.2219(16)
H13A H 0.4391 -0.0546 0.2461
H13B H 0.3978 -0.0594 0.1875
C14T C 0.259(2) -0.0833(16) 0.2376(15)
H14A H 0.2420 -0.1376 0.2169
H14B H 0.2585 -0.0989 0.2744
C15T C 0.176(3) -0.0069(19) 0.2253(17)
H15A H 0.1236 0.0041 0.2552
H15B H 0.1241 -0.0248 0.1964
C16T C 0.239(3) 0.079(2) 0.2118(14)
H16A H 0.2252 0.0957 0.1756
H16B H 0.2120 0.1296 0.2339
Au1D Au 0.25176(16) 0.16420(5) 0.01706(7)
S1D S 0.2915(6) 0.0152(3) 0.03233(18)
C6D C 0.339(7) -0.049(3) -0.019(2)
H6F H 0.3418 -0.1125 -0.0095
H6G H 0.4196 -0.0291 -0.0298
H6H H 0.2827 -0.0410 -0.0478
C7D C 0.171(4) -0.036(4) 0.061(2)
H7F H 0.2000 -0.0866 0.0819
H7G H 0.1159 -0.0583 0.0349
H7H H 0.1297 0.0076 0.0830
H6K H 0.8242 -0.0445 0.1578
H6L H 0.7333 -0.0961 0.1961
C7U C 0.8239(13) 0.0089(14) 0.2305(6)
H7K H 0.8446 -0.0364 0.2569
H7L H 0.8993 0.0385 0.2194
C8U C 0.7439(10) 0.0749(10) 0.2518(5)
H8E H 0.7803 0.1358 0.2503
H8F H 0.7247 0.0604 0.2878
C9U C 0.5086(18) 0.3096(8) 0.1886(8)
H9E H 0.5966 0.3081 0.1826
H9F H 0.4935 0.3334 0.2233
H10E H 0.3644 0.3818 0.1597
H10F H 0.4934 0.4220 0.1422
O4U O 0.3597(9) 0.0507(6) 0.2321(5)
C13U C 0.3534(8) -0.0438(6) 0.2316(4)
H13C H 0.3405 -0.0676 0.2665
H13D H 0.4283 -0.0702 0.2176
C14U C 0.2479(6) -0.0650(6) 0.1980(3)
H14C H 0.2721 -0.0665 0.1616
H14D H 0.2117 -0.1238 0.2072
C15U C 0.1619(8) 0.0106(7) 0.2079(4)
H15C H 0.1223 0.0303 0.1759
H15D H 0.0993 -0.0077 0.2327
C16U C 0.2391(10) 0.0838(8) 0.2292(6)
H16C H 0.2357 0.1376 0.2069
H16D H 0.2104 0.1011 0.2637

#END
_chemical_name_systematic        'Symmetric Carboranyl NHC Gold Dimethylsulfide'
####################################################################### 
# 
# 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_vL156SF_0m
_database_code_depnum_ccdc_archive 'CCDC 1449175'
_audit_update_record             
;
2016-01-22 deposited with the CCDC.
2016-02-23 downloaded from the CCDC.
;
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P b c a'
_symmetry_Int_Tables_number      61
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
5 -x,-y,-z
6 1/2+x,y,1/2-z
7 x,1/2-y,1/2+z
8 1/2-x,1/2+y,z
_cell_length_a                   18.8223(7)
_cell_length_b                   15.7649(6)
_cell_length_c                   18.9175(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5613.42
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
AU1 Au 1.01447 0.533544 0.397125
S1 S 1.0941 0.423154 0.398917
C1 C 0.830809 0.596126 0.37177
B2 B 0.833577 0.503995 0.419477
H2 H 0.87629 0.487089 0.458214
B3 B 0.849757 0.504605 0.326441
H3 H 0.903026 0.488069 0.303941
B4 B 0.796125 0.585451 0.288143
H4 H 0.81423 0.622014 0.240684
B5 B 0.746323 0.634188 0.357319
H5 H 0.731622 0.702976 0.355049
B6 B 0.769893 0.584029 0.438446
H6 H 0.770777 0.619747 0.489617
B7 B 0.743715 0.47666 0.433146
H7 H 0.72634 0.44029 0.480976
B8 B 0.792954 0.427391 0.364236
H8 H 0.808172 0.358763 0.366492
B9 B 0.769564 0.47779 0.283338
H9 H 0.769263 0.442285 0.232058
B10 B 0.705764 0.55831 0.302241
H10 H 0.663384 0.576146 0.263431
B11 B 0.689777 0.557808 0.395302
H11 H 0.636911 0.575392 0.418185
B12 B 0.703763 0.46085 0.349139
H12 H 0.659663 0.414085 0.341319
N1 N 0.887216 0.657704 0.381918
C2 C 0.956834 0.640398 0.390864
N3 N 0.989764 0.716571 0.394618
C4 C 0.94122 0.781804 0.38769
H4A H 0.951295 0.840851 0.38798
C5 C 0.877092 0.745616 0.380474
H5A H 0.833025 0.774341 0.375342
C6 C 1.06603 0.724811 0.400702
C7 C 1.10545 0.734234 0.338956
C8 C 1.17911 0.735208 0.345365
H8A H 1.20737 0.741327 0.30407
C9 C 1.21234 0.727467 0.410558
C10 C 1.17064 0.721466 0.470725
H10A H 1.19321 0.71846 0.515573
C11 C 1.09695 0.719701 0.467604
C12 C 1.07109 0.743645 0.267144
H12A H 1.10694 0.735504 0.230199
H12B H 1.05048 0.800503 0.262862
H12C H 1.03356 0.70103 0.261826
C13 C 1.2922 0.725069 0.415828
H13A H 1.31022 0.782423 0.424643
H13B H 1.3121 0.703517 0.371456
H13C H 1.30621 0.687707 0.454813
C14 C 1.05357 0.710035 0.533747
H14A H 1.07925 0.73507 0.57369
H14B H 1.04523 0.649672 0.542933
H14C H 1.00791 0.739055 0.527779
C15 C 1.08505 0.373902 0.31346
H15A H 1.12566 0.336341 0.304996
H15B H 1.08356 0.417794 0.276806
H15C H 1.04102 0.340778 0.312091
C16 C 1.17761 0.47795 0.386927
H16A H 1.1752 0.513114 0.344275
H16B H 1.21599 0.436368 0.381945
H16C H 1.18691 0.514069 0.42806
O1S O 0.97046 0.447092 0.155432
C1S C 0.990172 0.533289 0.169841
H1A H 1.04236 0.540289 0.166969
H1B H 0.974203 0.55031 0.217643
C2S C 0.95427 0.585165 0.114912
H2A H 0.985839 0.59401 0.073708
H2B H 0.940239 0.641128 0.134117
C3S C 0.890496 0.534718 0.094581
H3A H 0.848347 0.553159 0.121855
H3B H 0.880265 0.541098 0.043524
C4S C 0.909141 0.445515 0.11164
H4B H 0.869265 0.417626 0.136629
H4C H 0.91905 0.413484 0.06772

#END
_chemical_name_systematic        
'Unsymmetric Carboranyl NHC Gold Dimethylsulfide'
