#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/16/4061619.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4061619
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om050426s
_journal_year                    2005
_chemical_formula_moiety         'C34 H34 Al B F15 N Si3, 0.5(C7 H8)'
_chemical_formula_sum            'C37.5 H38 Al B F15 N Si3'
_chemical_formula_weight         909.75
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 113.1518(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   21.4717(3)
_cell_length_b                   16.2706(2)
_cell_length_c                   25.7972(4)
_cell_measurement_temperature    173(2)
_cell_volume                     8286.6(2)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.458
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C37.50 H38 Al B F15 N Si3'
_cod_database_code               4061619
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Al1 Al 0.22081(3) 0.42486(4) 0.31034(3) 0.02480(16) Uani 1 1 d . . .
B1 B 0.17463(12) 0.46598(17) 0.44481(10) 0.0251(5) Uani 1 1 d . . .
N1 N 0.31371(9) 0.40408(12) 0.36262(7) 0.0266(4) Uani 1 1 d . . .
Si1 Si 0.31735(3) 0.56266(4) 0.32169(3) 0.02838(16) Uani 1 1 d . . .
Si2 Si 0.24544(4) 0.47876(5) 0.20611(3) 0.03622(18) Uani 1 1 d . . .
Si3 Si 0.15619(3) 0.59065(5) 0.24818(3) 0.0420(2) Uani 1 1 d . . .
C2 C 0.33622(13) 0.33449(16) 0.39235(10) 0.0353(6) Uani 1 1 d . . .
H2 H 0.3049 0.2919 0.3897 0.042 Uiso 1 1 calc R . .
C3 C 0.40345(14) 0.32357(19) 0.42638(11) 0.0471(7) Uani 1 1 d . . .
H3 H 0.4185 0.2742 0.4472 0.057 Uiso 1 1 calc R . .
C4 C 0.44869(13) 0.3854(2) 0.42976(12) 0.0547(8) Uani 1 1 d . . .
H4 H 0.4955 0.3789 0.4526 0.066 Uiso 1 1 calc R . .
C5 C 0.42535(12) 0.45681(19) 0.39968(11) 0.0456(7) Uani 1 1 d . . .
H5 H 0.4563 0.4999 0.4023 0.055 Uiso 1 1 calc R . .
C6 C 0.35723(11) 0.46679(15) 0.36561(9) 0.0297(5) Uani 1 1 d . . .
C7 C 0.23391(10) 0.52274(14) 0.27050(9) 0.0260(5) Uani 1 1 d . . .
C8 C 0.38079(13) 0.60047(18) 0.29445(12) 0.0442(7) Uani 1 1 d . . .
H8A H 0.4233 0.6135 0.3262 0.066 Uiso 1 1 calc R . .
H8B H 0.3634 0.6500 0.2717 0.066 Uiso 1 1 calc R . .
H8C H 0.3890 0.5578 0.2711 0.066 Uiso 1 1 calc R . .
C9 C 0.31723(15) 0.64188(17) 0.37356(11) 0.0483(7) Uani 1 1 d . . .
H9A H 0.3625 0.6456 0.4037 0.073 Uiso 1 1 calc R . .
H9B H 0.2844 0.6266 0.3897 0.073 Uiso 1 1 calc R . .
H9C H 0.3047 0.6952 0.3546 0.073 Uiso 1 1 calc R . .
C10 C 0.31095(15) 0.39506(18) 0.22824(12) 0.0500(7) Uani 1 1 d . . .
H10A H 0.3179 0.3746 0.1952 0.075 Uiso 1 1 calc R . .
H10B H 0.2955 0.3500 0.2454 0.075 Uiso 1 1 calc R . .
H10C H 0.3537 0.4169 0.2557 0.075 Uiso 1 1 calc R . .
C11 C 0.27262(15) 0.55642(19) 0.16490(11) 0.0487(7) Uani 1 1 d . . .
H11A H 0.3205 0.5479 0.1720 0.073 Uiso 1 1 calc R . .
H11B H 0.2664 0.6120 0.1767 0.073 Uiso 1 1 calc R . .
H11C H 0.2451 0.5497 0.1246 0.073 Uiso 1 1 calc R . .
C12 C 0.16639(16) 0.4313(2) 0.15385(11) 0.0589(9) Uani 1 1 d . . .
H12A H 0.1761 0.4057 0.1235 0.088 Uiso 1 1 calc R . .
H12B H 0.1317 0.4738 0.1381 0.088 Uiso 1 1 calc R . .
H12C H 0.1499 0.3894 0.1726 0.088 Uiso 1 1 calc R . .
C13 C 0.07766(13) 0.5264(2) 0.22707(13) 0.0645(10) Uani 1 1 d . . .
H13A H 0.0377 0.5621 0.2137 0.097 Uiso 1 1 calc R . .
H13B H 0.0785 0.4947 0.2596 0.097 Uiso 1 1 calc R . .
H13C H 0.0757 0.4887 0.1968 0.097 Uiso 1 1 calc R . .
C14 C 0.14655(17) 0.6598(2) 0.18699(14) 0.0701(10) Uani 1 1 d . . .
H14A H 0.1071 0.6955 0.1789 0.105 Uiso 1 1 calc R . .
H14B H 0.1402 0.6262 0.1537 0.105 Uiso 1 1 calc R . .
H14C H 0.1873 0.6936 0.1965 0.105 Uiso 1 1 calc R . .
C15 C 0.15412(16) 0.6618(2) 0.30422(14) 0.0626(9) Uani 1 1 d . . .
H15A H 0.1087 0.6855 0.2927 0.094 Uiso 1 1 calc R . .
H15B H 0.1872 0.7059 0.3099 0.094 Uiso 1 1 calc R . .
H15C H 0.1654 0.6313 0.3395 0.094 Uiso 1 1 calc R . .
C16 C 0.17291(13) 0.32315(16) 0.28014(10) 0.0380(6) Uani 1 1 d . . .
H16A H 0.1244 0.3345 0.2608 0.057 Uiso 1 1 calc R . .
H16B H 0.1802 0.2843 0.3110 0.057 Uiso 1 1 calc R . .
H16C H 0.1900 0.2994 0.2534 0.057 Uiso 1 1 calc R . .
C17 C 0.18320(12) 0.45941(16) 0.38293(9) 0.0260(5) Uani 1 1 d . . .
H17A H 0.1442(11) 0.4762(14) 0.3519(10) 0.026(6) Uiso 1 1 d . . .
H17B H 0.2225(12) 0.4933(15) 0.3855(9) 0.030(6) Uiso 1 1 d . . .
H17C H 0.1911(12) 0.3996(17) 0.3792(10) 0.039(7) Uiso 1 1 d . . .
C18 C 0.24451(10) 0.42391(15) 0.49133(8) 0.0258(5) Uani 1 1 d . . .
C19 C 0.24994(11) 0.35501(15) 0.52466(9) 0.0286(5) Uani 1 1 d . . .
C20 C 0.31044(12) 0.32222(15) 0.56193(9) 0.0341(6) Uani 1 1 d . . .
C21 C 0.37026(12) 0.35797(17) 0.56746(10) 0.0380(6) Uani 1 1 d . . .
C22 C 0.36866(11) 0.42521(17) 0.53530(10) 0.0369(6) Uani 1 1 d . . .
C23 C 0.30747(11) 0.45624(15) 0.49876(9) 0.0303(5) Uani 1 1 d . . .
C24 C 0.16589(10) 0.56329(15) 0.45856(9) 0.0271(5) Uani 1 1 d . . .
C25 C 0.20483(11) 0.60801(16) 0.50600(9) 0.0310(5) Uani 1 1 d . . .
C26 C 0.19325(13) 0.68920(17) 0.51490(10) 0.0374(6) Uani 1 1 d . . .
C27 C 0.13931(14) 0.72960(16) 0.47593(12) 0.0415(6) Uani 1 1 d . . .
C28 C 0.09750(13) 0.68834(17) 0.42911(11) 0.0404(6) Uani 1 1 d . . .
C29 C 0.11138(11) 0.60790(16) 0.42137(9) 0.0316(5) Uani 1 1 d . . .
C30 C 0.10523(10) 0.41858(14) 0.44245(9) 0.0264(5) Uani 1 1 d . . .
C31 C 0.06021(10) 0.37304(15) 0.39840(9) 0.0289(5) Uani 1 1 d . . .
C32 C 0.00299(11) 0.33528(15) 0.39938(10) 0.0325(5) Uani 1 1 d . . .
C33 C -0.01184(11) 0.34306(16) 0.44624(11) 0.0362(6) Uani 1 1 d . . .
C34 C 0.03012(12) 0.38901(17) 0.49095(10) 0.0357(6) Uani 1 1 d . . .
C35 C 0.08666(11) 0.42476(15) 0.48813(9) 0.0301(5) Uani 1 1 d . . .
F19 F 0.19399(6) 0.31402(9) 0.52295(5) 0.0370(3) Uani 1 1 d . . .
F20 F 0.31017(8) 0.25532(10) 0.59256(6) 0.0497(4) Uani 1 1 d . . .
F21 F 0.42963(7) 0.32742(11) 0.60341(7) 0.0586(5) Uani 1 1 d . . .
F22 F 0.42729(6) 0.46172(11) 0.53973(6) 0.0531(4) Uani 1 1 d . . .
F23 F 0.31084(6) 0.52445(9) 0.46988(5) 0.0381(3) Uani 1 1 d . . .
F25 F 0.25774(7) 0.57307(9) 0.54863(5) 0.0404(4) Uani 1 1 d . . .
F26 F 0.23436(8) 0.72796(10) 0.56215(7) 0.0530(4) Uani 1 1 d . . .
F27 F 0.12663(9) 0.80879(10) 0.48417(8) 0.0615(5) Uani 1 1 d . . .
F28 F 0.04242(8) 0.72596(11) 0.39138(7) 0.0614(5) Uani 1 1 d . . .
F29 F 0.06715(6) 0.57051(9) 0.37414(6) 0.0416(4) Uani 1 1 d . . .
F31 F 0.07037(6) 0.36131(9) 0.35030(5) 0.0384(3) Uani 1 1 d . . .
F32 F -0.03791(6) 0.29105(10) 0.35510(6) 0.0448(4) Uani 1 1 d . . .
F33 F -0.06645(7) 0.30507(11) 0.44847(7) 0.0530(4) Uani 1 1 d . . .
F34 F 0.01647(8) 0.39660(11) 0.53756(6) 0.0537(4) Uani 1 1 d . . .
F35 F 0.12705(7) 0.46702(9) 0.53445(5) 0.0406(4) Uani 1 1 d . . .
C71 C 0.47402(7) 0.42710(9) 0.21378(5) 0.0809(16) Uani 0.50 1 d PRU A -1
C72 C 0.49752(7) 0.49525(9) 0.24854(5) 0.0920(14) Uani 0.50 1 d PRU A -1
H72 H 0.4879 0.5490 0.2331 0.110 Uiso 0.50 1 calc PR A -1
C73 C 0.53503(7) 0.48471(9) 0.30593(5) 0.0961(17) Uani 0.50 1 d PRU A -1
H73 H 0.5511 0.5313 0.3297 0.115 Uiso 0.50 1 calc PR A -1
C74 C 0.54905(7) 0.40602(9) 0.32855(5) 0.102(2) Uani 0.50 1 d PRU A -1
H74 H 0.5747 0.3988 0.3678 0.123 Uiso 0.50 1 calc PR A -1
C75 C 0.52555(7) 0.33786(9) 0.29379(5) 0.0968(19) Uani 0.50 1 d PRU A -1
H75 H 0.5351 0.2841 0.3093 0.116 Uiso 0.50 1 calc PR A -1
C76 C 0.48806(7) 0.34839(9) 0.23645(5) 0.0879(17) Uani 0.50 1 d PRU A -1
H76 H 0.4720 0.3018 0.2127 0.106 Uiso 0.50 1 calc PR A -1
C77 C 0.43353(7) 0.43847(9) 0.15186(5) 0.117(3) Uani 0.50 1 d PRU A -1
H77A H 0.4483 0.3984 0.1307 0.176 Uiso 0.50 1 calc PR A -1
H77B H 0.4405 0.4942 0.1408 0.176 Uiso 0.50 1 calc PR A -1
H77C H 0.3854 0.4302 0.1437 0.176 Uiso 0.50 1 calc PR A -1
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Al1 C16 1.943(3) . ?
Al1 N1 1.9485(18) . ?
Al1 C7 1.975(2) . ?
Al1 C17 2.380(2) . ?
B1 C24 1.649(4) . ?
B1 C18 1.657(3) . ?
B1 C30 1.657(3) . ?
B1 C17 1.681(3) . ?
N1 C2 1.346(3) . ?
N1 C6 1.365(3) . ?
Si1 C9 1.859(3) . ?
Si1 C8 1.866(3) . ?
Si1 C7 1.875(2) . ?
Si1 C6 1.920(3) . ?
Si2 C12 1.870(3) . ?
Si2 C10 1.878(3) . ?
Si2 C11 1.885(3) . ?
Si2 C7 1.912(2) . ?
Si3 C15 1.866(3) . ?
Si3 C13 1.874(3) . ?
Si3 C14 1.882(3) . ?
Si3 C7 1.893(2) . ?
C2 C3 1.375(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.378(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.377(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.388(3) . ?
C5 H5 0.9500 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.94(2) . ?
C17 H17B 0.99(2) . ?
C17 H17C 1.00(3) . ?
C18 C19 1.389(3) . ?
C18 C23 1.392(3) . ?
C19 F19 1.360(3) . ?
C19 C20 1.384(3) . ?
C20 F20 1.346(3) . ?
C20 C21 1.365(4) . ?
C21 F21 1.343(3) . ?
C21 C22 1.365(4) . ?
C22 F22 1.356(3) . ?
C22 C23 1.377(3) . ?
C23 F23 1.354(3) . ?
C24 C25 1.386(3) . ?
C24 C29 1.391(3) . ?
C25 F25 1.357(3) . ?
C25 C26 1.380(4) . ?
C26 F26 1.348(3) . ?
C26 C27 1.367(4) . ?
C27 F27 1.351(3) . ?
C27 C28 1.365(4) . ?
C28 F28 1.348(3) . ?
C28 C29 1.374(4) . ?
C29 F29 1.359(3) . ?
C30 C31 1.382(3) . ?
C30 C35 1.388(3) . ?
C31 F31 1.355(3) . ?
C31 C32 1.383(3) . ?
C32 F32 1.344(3) . ?
C32 C33 1.372(3) . ?
C33 F33 1.347(3) . ?
C33 C34 1.373(4) . ?
C34 F34 1.351(3) . ?
C34 C35 1.374(3) . ?
C35 F35 1.356(3) . ?
C71 C72 1.3902 . ?
C71 C76 1.3907 . ?
C71 C77 1.5000 . ?
C72 C73 1.3900 . ?
C72 H72 0.9500 . ?
C73 C74 1.3902 . ?
C73 H73 0.9500 . ?
C74 C75 1.3902 . ?
C74 H74 0.9500 . ?
C75 C76 1.3890 . ?
C75 H75 0.9500 . ?
C76 H76 0.9500 . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
