
###########################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
###########################################################################
#
#  This CIF contains data generated directly from one or more entries in
#  the Cambridge Structural Database and will include bibliographic, 
#  chemical, crystal, experimental, refinement, and atomic coordinate data,
#  as available.
#     
#  Copyright  2011  The Cambridge Crystallographic Data Centre
# 
#  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 about 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_CSD_CIF_WEVPIW
_audit_creation_date 1995-01-18
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD WEVPIW
_chemical_formula_sum 'C44 H61 Br2 Cl2 F9 O10 S3'
_chemical_formula_moiety
;
2(C20 H28 Br1 1+),H3 O1 1+,3(C1 F3 O3 S1 1-),C1 H2 Cl2
;
_journal_coden_Cambridge 4
_journal_volume 116
_journal_year 1994
_journal_page_first 2448
_journal_name_full 'J.Am.Chem.Soc. '
loop_
_publ_author_name
"R.S.Brown"
"R.W.Nagorski"
"A.J.Bennet"
"R.E.D.McClung"
"G.H.M.Aarts"
"M.Klobukowski"
"R.McDonald"
"B.D.Santarsiero"
_chemical_name_systematic
;
bis(Adamantylideneadamantanebromonium) hydroxonium 
tris(trifluoromethanesulfonate) dichloromethane solvate
;
_cell_volume   2552.258
_exptl_crystal_colour 'colorless'
_exptl_crystal_density_diffrn 1.624
_diffrn_ambient_temperature 223.15
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.058
_refine_ls_wR_factor_gt 0.058
_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 11.259(6)
_cell_length_b 12.379(4)
_cell_length_c 18.591(4)
_cell_angle_alpha 88.46(2)
_cell_angle_beta 80.20(3)
_cell_angle_gamma 89.16(4)
_cell_formula_units_Z 2
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Br 1.21
Cl 0.99
F 0.64
O 0.68
S 1.02
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Br1 Br 1.0269(1) 0.1324(1) -0.11985(7)
Br2 Br 0.4040(1) 0.4126(1) -0.35035(7)
Cl1 Cl 0.2882(4) 0.2459(3) -0.0506(3)
Cl2 Cl 0.1113(4) 0.3944(5) 0.0152(3)
S1 S 0.7900(3) 0.2863(3) -0.4417(2)
S2 S 0.3910(3) 0.0619(3) -0.2276(2)
S3 S 0.5636(4) 0.5007(3) -0.1688(2)
F1 F 0.8848(8) 0.1090(7) -0.4955(6)
F2 F 0.6967(7) 0.1030(6) -0.4625(6)
F3 F 0.769(1) 0.1898(9) -0.5599(5)
F4 F 0.5028(8) -0.0819(8) -0.3134(6)
F5 F 0.3336(7) -0.0336(7) -0.3390(4)
F6 F 0.3411(8) -0.1379(6) -0.2483(5)
F7 F 0.693(1) 0.6295(9) -0.2563(6)
F8 F 0.5892(9) 0.7047(8) -0.1766(7)
F9 F 0.505(1) 0.646(1) -0.2538(8)
O1 O 0.6301(7) 0.2512(6) -0.2653(4)
O2 O 0.6753(7) 0.3359(7) -0.4414(5)
O3 O 0.8885(7) 0.3457(7) -0.4790(5)
O4 O 0.8072(7) 0.2462(7) -0.3712(4)
O5 O 0.4508(8) 0.1434(7) -0.2783(5)
O6 O 0.2659(8) 0.0819(9) -0.2041(6)
O7 O 0.4588(8) 0.0273(7) -0.1737(4)
O8? O 0.650(1) 0.490(1) -0.1331(7)
C1 C 0.7740(9) 0.2221(8) -0.1008(6)
C2 C 0.801(1) 0.303(1) -0.0452(7)
C3 C 0.762(1) 0.253(1) 0.0319(7)
C4 C 0.626(1) 0.230(1) 0.0456(7)
C5 C 0.833(1) 0.148(1) 0.0393(6)
C6 C 0.8862(8) 0.0455(8) -0.1558(5)
C7 C 0.9098(9) -0.0737(9) -0.1480(6)
C8 C 0.800(1) -0.1319(9) -0.1682(6)
C9 C 0.7860(9) -0.1022(9) -0.2469(6)
C10 C 0.7685(9) 0.0206(9) -0.2510(5)
C11 C 0.8765(9) 0.0804(9) -0.2322(5)
C12 C 0.9893(9) 0.0423(9) -0.2863(5)
C13 C 1.008(1) -0.079(1) -0.2789(6)
C14 C 0.898(1) -0.137(1) -0.2983(6)
C15 C 1.023(1) -0.1080(9) -0.2007(6)
C16 C 0.2173(9) 0.4201(9) -0.3451(6)
C17 C 0.1550(9) 0.3652(9) -0.2765(5)
C18 C 0.021(1) 0.362(1) -0.2801(6)
C19 C -0.0286(9) 0.4766(9) -0.2870(6)
C20 C 0.038(1) 0.531(1) -0.3566(7)
C21 C 0.1727(9) 0.5350(8) -0.3530(6)
C22 C 0.188(1) 0.599(1) -0.2863(7)
C23 C 0.119(1) 0.545(1) -0.2168(7)
C24 C -0.014(1) 0.538(1) -0.2208(7)
O9 O 0.552(1) 0.434(1) -0.2266(8)
O10 O 0.447(1) 0.517(1) -0.134(1)
C25 C 0.785(1) 0.168(1) -0.4927(8)
C26 C 0.394(1) -0.052(1) -0.2864(7)
C27 C 0.583(1) 0.621(1) -0.218(1)
C28 C 0.263(1) 0.371(1) -0.0116(8)
C29 C 0.8379(9) 0.1130(8) -0.0919(5)
C30 C 0.8062(9) 0.0684(9) -0.0150(5)
C31 C 0.669(1) 0.042(1) -0.0048(7)
C32 C 0.600(1) 0.151(1) -0.0112(7)
C33 C 0.6396(9) 0.1955(9) -0.0876(6)
C34 C 0.171(1) 0.431(1) -0.2092(6)
C35 C 0.2734(8) 0.3573(8) -0.4097(5)
C36 C 0.273(1) 0.2361(9) -0.4096(6)
C37 C 0.166(1) 0.2057(9) -0.4473(6)
C38 C 0.1849(9) 0.2529(9) -0.5264(6)
C39 C 0.191(1) 0.377(1) -0.5234(6)
C40 C 0.2969(9) 0.4072(8) -0.4861(6)
C41 C 0.4146(9) 0.3622(9) -0.5292(6)
C42 C 0.407(1) 0.240(1) -0.5338(6)
C43 C 0.303(1) 0.2071(9) -0.5705(6)
C44 C 0.3908(9) 0.1905(9) -0.4548(6)
H1 H 0.85200 0.00500 -0.00800
H2 H 0.64400 0.00900 0.04200
H3 H 0.65400 -0.00600 -0.04200
H4 H 0.51600 0.13900 -0.00300
H5 H 0.59400 0.26000 -0.09300
H6 H 0.62300 0.14400 -0.12100
H7 H 0.80000 0.25400 -0.14800
H8 H 0.75800 0.36800 -0.05000
H9 H 0.88500 0.31600 -0.05300
H10 H 0.77600 0.30100 0.06700
H11 H 0.60300 0.19600 0.09300
H12 H 0.58200 0.29300 0.04100
H13 H 0.91600 0.16300 0.03100
H14 H 0.80900 0.11700 0.08700
H15 H 0.92200 -0.09300 -0.10000
H16 H 0.72900 -0.10900 -0.13600
H17 H 0.80900 -0.20700 -0.16300
H18 H 0.71900 -0.13900 -0.26100
H19 H 0.69800 0.03800 -0.21700
H20 H 0.75700 0.04000 -0.29900
H21 H 0.86900 0.15600 -0.23700
H22 H 1.05800 0.07800 -0.27500
H23 H 0.97900 0.06100 -0.33400
H24 H 1.07700 -0.10200 -0.31100
H25 H -0.11300 0.47500 -0.28900
H26 H 0.00700 0.60200 -0.36200
H27 H 0.02600 0.49000 -0.39800
H28 H 0.21800 0.56900 -0.39500
H29 H 0.15700 0.67000 -0.29100
H30 H 0.27100 0.60200 -0.28300
H31 H 0.12800 0.58700 -0.17500
H32 H -0.05500 0.50500 -0.17800
H33 H -0.04500 0.61100 -0.22500
H34 H 0.25500 0.43500 -0.20700
H35 H 0.13000 0.39600 -0.16600
H36 H 0.26700 0.20800 -0.36100
H37 H 0.09300 0.23300 -0.42200
H38 H 0.16200 0.12900 -0.45000
H39 H 0.12000 0.23500 -0.55000
H40 H 0.11800 0.40400 -0.49600
H41 H 0.20200 0.40700 -0.57200
H42 H 0.30400 0.48400 -0.48400
H43 H 0.48000 0.38100 -0.50700
H44 H 0.42600 0.39200 -0.57800
H45 H 0.48100 0.21500 -0.56100
H46 H 0.31500 0.23600 -0.61900
H47 H 0.30000 0.13100 -0.57100
H48 H 0.38500 0.11400 -0.45700
H49 H 0.89100 -0.11800 -0.34700
H50 H 0.91000 -0.21300 -0.29400
H51 H 1.03400 -0.18500 -0.19600
H52 H 1.09000 -0.07300 -0.18900
H53 H 0.18800 0.29400 -0.27200
H54 H -0.02000 0.32800 -0.23700
H55 H 0.01000 0.32200 -0.32100
H56 H 0.45800 0.20800 -0.43300
H57? H 0.29600 0.42500 -0.04600
H58? H 0.30300 0.37300 0.03000
H59 H 0.70000 0.25000 -0.30700
H60 H 0.55800 0.20700 -0.27000
H61 H 0.60200 0.32600 -0.25100
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Br1 C6 2.136 1_555 1_555
Br2 C16 2.088 1_555 1_555
Cl1 C28 1.727 1_555 1_555
Cl2 C28 1.718 1_555 1_555
S1 O2 1.421 1_555 1_555
S2 O5 1.453 1_555 1_555
S3 O9 1.397 1_555 1_555
F1 C25 1.325 1_555 1_555
F2 C25 1.327 1_555 1_555
F3 C25 1.313 1_555 1_555
F4 C26 1.295 1_555 1_555
F5 C26 1.296 1_555 1_555
F6 C26 1.350 1_555 1_555
F7 C27 1.323 1_555 1_555
F8 C27 1.317 1_555 1_555
F9 C27 1.221 1_555 1_555
O1 H59 1.007 1_555 1_555
O3 S1 1.409 1_555 1_555
O4 S1 1.432 1_555 1_555
O6 S2 1.422 1_555 1_555
O7 S2 1.414 1_555 1_555
C1 C2 1.528 1_555 1_555
C2 C3 1.542 1_555 1_555
C3 C4 1.538 1_555 1_555
C4 C32 1.525 1_555 1_555
C5 C3 1.531 1_555 1_555
C6 C7 1.503 1_555 1_555
C7 C8 1.545 1_555 1_555
C8 C9 1.533 1_555 1_555
C9 C10 1.532 1_555 1_555
C10 C11 1.528 1_555 1_555
C11 C6 1.495 1_555 1_555
C12 C11 1.556 1_555 1_555
C13 C12 1.519 1_555 1_555
C14 C9 1.512 1_555 1_555
C15 C7 1.532 1_555 1_555
C16 C17 1.498 1_555 1_555
C17 C18 1.523 1_555 1_555
C18 C19 1.527 1_555 1_555
C19 C20 1.526 1_555 1_555
C20 C21 1.531 1_555 1_555
C21 C16 1.513 1_555 1_555
C22 C21 1.525 1_555 1_555
C23 C22 1.532 1_555 1_555
C24 C19 1.497 1_555 1_555
O10 S3 1.376 1_555 1_555
C25 S1 1.773 1_555 1_555
C26 S2 1.804 1_555 1_555
C27 S3 1.723 1_555 1_555
C29 Br1 2.118 1_555 1_555
C30 C5 1.499 1_555 1_555
C31 C30 1.562 1_555 1_555
C32 C31 1.559 1_555 1_555
C33 C1 1.530 1_555 1_555
C34 C17 1.548 1_555 1_555
C35 Br2 2.114 1_555 1_555
C36 C35 1.500 1_555 1_555
C37 C36 1.549 1_555 1_555
C38 C37 1.549 1_555 1_555
C39 C38 1.542 1_555 1_555
C40 C35 1.516 1_555 1_555
C41 C40 1.533 1_555 1_555
C42 C41 1.522 1_555 1_555
C43 C38 1.547 1_555 1_555
C44 C36 1.552 1_555 1_555
H1 C30 0.951 1_555 1_555
H2 C31 0.951 1_555 1_555
H3 C31 0.962 1_555 1_555
H4 C32 0.945 1_555 1_555
H5 C33 0.955 1_555 1_555
H6 C33 0.944 1_555 1_555
H7 C1 0.953 1_555 1_555
H8 C2 0.943 1_555 1_555
H9 C2 0.948 1_555 1_555
H10 C3 0.929 1_555 1_555
H11 C4 0.962 1_555 1_555
H12 C4 0.928 1_555 1_555
H13 C5 0.941 1_555 1_555
H14 C5 0.954 1_555 1_555
H15 C7 0.950 1_555 1_555
H16 C8 0.958 1_555 1_555
H17 C8 0.938 1_555 1_555
H18 C9 0.964 1_555 1_555
H19 C10 0.953 1_555 1_555
H20 C10 0.947 1_555 1_555
H21 C11 0.942 1_555 1_555
H22 C12 0.953 1_555 1_555
H23 C12 0.936 1_555 1_555
H24 C13 0.941 1_555 1_555
H25 C19 0.958 1_555 1_555
H26 C20 0.950 1_555 1_555
H27 C20 0.963 1_555 1_555
H28 C21 0.949 1_555 1_555
H29 C22 0.948 1_555 1_555
H30 C22 0.948 1_555 1_555
H31 C23 0.967 1_555 1_555
H32 C24 0.936 1_555 1_555
H33 C24 0.970 1_555 1_555
H34 C34 0.956 1_555 1_555
H35 C34 0.952 1_555 1_555
H36 C36 0.951 1_555 1_555
H37 C37 0.938 1_555 1_555
H38 C37 0.954 1_555 1_555
H39 C38 0.946 1_555 1_555
H40 C39 0.951 1_555 1_555
H41 C39 0.956 1_555 1_555
H42 C40 0.958 1_555 1_555
H43 C41 0.938 1_555 1_555
H44 C41 0.959 1_555 1_555
H45 C42 0.950 1_555 1_555
H46 C43 0.950 1_555 1_555
H47 C43 0.943 1_555 1_555
H48 C44 0.953 1_555 1_555
H49 C14 0.945 1_555 1_555
H50 C14 0.952 1_555 1_555
H51 C15 0.963 1_555 1_555
H52 C15 0.935 1_555 1_555
H53 C17 0.959 1_555 1_555
H54 C18 0.945 1_555 1_555
H55 C18 0.945 1_555 1_555
H56 C44 0.947 1_555 1_555
H60 O1 1.003 1_555 1_555
H61 O1 1.002 1_555 1_555
C1 C29 1.539 1_555 1_555
C6 C29 1.492 1_555 1_555
C13 C14 1.540 1_555 1_555
C13 C15 1.525 1_555 1_555
C16 C35 1.491 1_555 1_555
C23 C24 1.516 1_555 1_555
C23 C34 1.532 1_555 1_555
C29 C30 1.505 1_555 1_555
C32 C33 1.506 1_555 1_555
C39 C40 1.533 1_555 1_555
C42 C43 1.518 1_555 1_555
C42 C44 1.559 1_555 1_555
#END
