#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/19/4061970.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_4061970
_journal_name_full               Organometallics
_journal_year                    2003
_chemical_formula_sum            'C35 H23 Al B F13'
_chemical_formula_weight         728.32
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                100.3200(10)
_cell_angle_beta                 90.3710(10)
_cell_angle_gamma                108.1270(10)
_cell_formula_units_Z            2
_cell_length_a                   10.08100(10)
_cell_length_b                   11.33550(10)
_cell_length_c                   14.71780(10)
_cell_measurement_temperature    173(2)
_cell_volume                     1569.04(2)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.542
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4061970
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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 0.79324(4) 0.21476(4) 0.23676(3) 0.02777(10) Uani 1 1 d . . .
F1 F 1.04205(9) 0.21505(8) 0.15319(7) 0.0406(2) Uani 1 1 d . . .
F2 F 1.22296(9) 0.14667(10) 0.04202(7) 0.0467(2) Uani 1 1 d . . .
F3 F 1.22170(10) -0.09802(10) 0.00489(7) 0.0505(3) Uani 1 1 d . . .
F4 F 1.03155(11) -0.27381(9) 0.08196(8) 0.0532(3) Uani 1 1 d . . .
F5 F 0.84986(9) -0.20816(8) 0.19466(7) 0.0395(2) Uani 1 1 d . . .
F6 F 1.11713(9) 0.22335(9) 0.35651(7) 0.0448(2) Uani 1 1 d . . .
F7 F 1.16355(11) 0.26046(10) 0.54231(7) 0.0534(3) Uani 1 1 d . . .
F8 F 0.96091(12) 0.14384(10) 0.64610(6) 0.0511(3) Uani 1 1 d . . .
F9 F 0.71532(10) -0.01196(10) 0.56893(6) 0.0449(2) Uani 1 1 d . . .
F10 F 0.49177(10) -0.13477(9) 0.46610(6) 0.0459(2) Uani 1 1 d . . .
F11 F 0.28935(9) -0.24640(9) 0.33298(8) 0.0491(2) Uani 1 1 d . . .
F12 F 0.33408(9) -0.22652(10) 0.15403(7) 0.0505(3) Uani 1 1 d . . .
F13 F 0.58949(9) -0.09426(10) 0.10740(6) 0.0445(2) Uani 1 1 d . . .
B1 B 0.83459(15) 0.04838(14) 0.25502(10) 0.0255(3) Uani 1 1 d . . .
C1 C 0.78660(16) 0.38062(13) 0.18787(10) 0.0339(3) Uani 1 1 d . . .
C2 C 0.64801(15) 0.29404(14) 0.18407(11) 0.0345(3) Uani 1 1 d . . .
C3 C 0.61640(16) 0.27726(14) 0.27650(12) 0.0379(3) Uani 1 1 d . . .
C4 C 0.73493(18) 0.35205(15) 0.33660(10) 0.0387(3) Uani 1 1 d . . .
C5 C 0.84008(16) 0.41603(14) 0.28227(11) 0.0372(3) Uani 1 1 d . . .
C6 C 0.8592(2) 0.4320(2) 0.10814(15) 0.0614(6) Uani 1 1 d . . .
H6A H 0.8217 0.3714 0.0505 0.092 Uiso 1 1 calc R . .
H6B H 0.9597 0.4459 0.1169 0.092 Uiso 1 1 calc R . .
H6C H 0.8437 0.5123 0.1049 0.092 Uiso 1 1 calc R . .
C7 C 0.5509(2) 0.2355(2) 0.09900(15) 0.0624(6) Uani 1 1 d . . .
H7A H 0.4851 0.2828 0.0957 0.094 Uiso 1 1 calc R . .
H7B H 0.4989 0.1475 0.1017 0.094 Uiso 1 1 calc R . .
H7C H 0.6052 0.2379 0.0440 0.094 Uiso 1 1 calc R . .
C8 C 0.4806(2) 0.19420(19) 0.30411(19) 0.0663(6) Uani 1 1 d . . .
H8A H 0.4967 0.1698 0.3628 0.099 Uiso 1 1 calc R . .
H8B H 0.4440 0.1182 0.2560 0.099 Uiso 1 1 calc R . .
H8C H 0.4127 0.2406 0.3115 0.099 Uiso 1 1 calc R . .
C9 C 0.7486(3) 0.3643(2) 0.44049(13) 0.0722(7) Uani 1 1 d . . .
H9A H 0.8355 0.3503 0.4582 0.108 Uiso 1 1 calc R . .
H9B H 0.6688 0.3013 0.4601 0.108 Uiso 1 1 calc R . .
H9C H 0.7502 0.4493 0.4705 0.108 Uiso 1 1 calc R . .
C10 C 0.9794(2) 0.51122(19) 0.31893(19) 0.0710(7) Uani 1 1 d . . .
H10A H 0.9669 0.5932 0.3429 0.107 Uiso 1 1 calc R . .
H10B H 1.0434 0.5197 0.2689 0.107 Uiso 1 1 calc R . .
H10C H 1.0186 0.4827 0.3688 0.107 Uiso 1 1 calc R . .
C11 C 0.93838(13) 0.00702(12) 0.18216(9) 0.0258(2) Uani 1 1 d . . .
C12 C 1.03726(14) 0.09182(13) 0.14027(9) 0.0293(3) Uani 1 1 d . . .
C13 C 1.13337(14) 0.05989(14) 0.08206(10) 0.0329(3) Uani 1 1 d . . .
C14 C 1.13198(15) -0.06387(15) 0.06295(10) 0.0353(3) Uani 1 1 d . . .
C15 C 1.03528(15) -0.15259(14) 0.10163(10) 0.0348(3) Uani 1 1 d . . .
C16 C 0.94192(13) -0.11606(13) 0.15968(9) 0.0290(3) Uani 1 1 d . . .
C17 C 0.88823(13) 0.08375(12) 0.36238(9) 0.0264(2) Uani 1 1 d . . .
C18 C 1.01444(14) 0.16200(13) 0.40625(10) 0.0323(3) Uani 1 1 d . . .
C19 C 1.03941(16) 0.18321(14) 0.50118(10) 0.0369(3) Uani 1 1 d . . .
C20 C 0.93643(17) 0.12446(15) 0.55372(10) 0.0366(3) Uani 1 1 d . . .
C21 C 0.80876(16) 0.04435(14) 0.51260(9) 0.0329(3) Uani 1 1 d . . .
C22 C 0.78175(14) 0.02307(12) 0.41694(9) 0.0269(3) Uani 1 1 d . . .
C23 C 0.65506(13) -0.05234(12) 0.35724(9) 0.0271(3) Uani 1 1 d . . .
C24 C 0.52282(15) -0.12156(13) 0.37888(10) 0.0325(3) Uani 1 1 d . . .
C25 C 0.41641(14) -0.17984(13) 0.31067(11) 0.0353(3) Uani 1 1 d . . .
C26 C 0.43925(14) -0.17039(14) 0.21953(11) 0.0352(3) Uani 1 1 d . . .
C27 C 0.57077(14) -0.10315(13) 0.19721(10) 0.0315(3) Uani 1 1 d . . .
C28 C 0.67972(13) -0.04344(12) 0.26325(9) 0.0262(2) Uani 1 1 d . . .
C29 C 0.4025(2) 0.49979(18) 0.17946(15) 0.0426(5) Uani 0.857(3) 1 d P A 1
C30 C 0.5430(2) 0.57229(19) 0.19690(19) 0.0404(5) Uani 0.857(3) 1 d P A 1
H30 H 0.5950 0.6034 0.1478 0.048 Uiso 0.857(3) 1 calc PR A 1
C31 C 0.6074(2) 0.59938(18) 0.28456(18) 0.0408(4) Uani 0.857(3) 1 d P A 1
H31 H 0.7033 0.6488 0.2954 0.049 Uiso 0.857(3) 1 calc PR A 1
C32 C 0.5332(2) 0.5551(2) 0.35641(16) 0.0461(5) Uani 0.857(3) 1 d P A 1
H32 H 0.5773 0.5749 0.4169 0.055 Uiso 0.857(3) 1 calc PR A 1
C33 C 0.3942(2) 0.4816(2) 0.34013(15) 0.0493(5) Uani 0.857(3) 1 d P A 1
H33 H 0.3433 0.4500 0.3894 0.059 Uiso 0.857(3) 1 calc PR A 1
C34 C 0.3292(3) 0.4541(3) 0.2527(2) 0.0468(7) Uani 0.857(3) 1 d P A 1
H34 H 0.2337 0.4034 0.2422 0.056 Uiso 0.857(3) 1 calc PR A 1
C35 C 0.3307(3) 0.4730(2) 0.08410(19) 0.0632(7) Uani 0.857(3) 1 d P A 1
H35A H 0.3871 0.5317 0.0472 0.095 Uiso 0.857(3) 1 calc PR A 1
H35B H 0.2382 0.4839 0.0894 0.095 Uiso 0.857(3) 1 calc PR A 1
H35C H 0.3203 0.3859 0.0538 0.095 Uiso 0.857(3) 1 calc PR A 1
C29' C 0.4688(12) 0.5271(10) 0.2866(9) 0.0426(5) Uani 0.14 1 d P A 2
C30' C 0.5739(17) 0.5844(14) 0.2384(14) 0.0404(5) Uani 0.14 1 d P A 2
H30' H 0.6640 0.6237 0.2696 0.048 Uiso 0.143(3) 1 calc PR A 2
C31' C 0.5589(12) 0.5899(11) 0.1441(10) 0.0408(4) Uani 0.14 1 d P A 2
H31' H 0.6350 0.6346 0.1128 0.049 Uiso 0.143(3) 1 calc PR A 2
C32' C 0.4310(14) 0.5288(11) 0.0999(9) 0.0461(5) Uani 0.14 1 d P A 2
H32' H 0.4174 0.5282 0.0358 0.055 Uiso 0.143(3) 1 calc PR A 2
C33' C 0.3252(17) 0.4701(13) 0.1447(12) 0.0493(5) Uani 0.14 1 d P A 2
H33' H 0.2353 0.4284 0.1139 0.059 Uiso 0.143(3) 1 calc PR A 2
C34' C 0.347(3) 0.471(2) 0.2316(19) 0.0468(7) Uani 0.14 1 d P A 2
H34' H 0.2682 0.4266 0.2612 0.056 Uiso 0.143(3) 1 calc PR A 2
C35' C 0.488(2) 0.5295(18) 0.3832(13) 0.0632(7) Uani 0.14 1 d P A 2
H35D H 0.5883 0.5645 0.4024 0.095 Uiso 0.143(3) 1 calc PR A 2
H35E H 0.4519 0.4432 0.3952 0.095 Uiso 0.143(3) 1 calc PR A 2
H35F H 0.4381 0.5822 0.4182 0.095 Uiso 0.143(3) 1 calc PR A 2
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 B1 2.1147(15) . ?
Al1 C2 2.1462(14) . ?
Al1 C1 2.1492(14) . ?
Al1 C5 2.1575(15) . ?
Al1 C3 2.1618(14) . ?
Al1 C4 2.1652(14) . ?
F1 C12 1.3611(16) . ?
F2 C13 1.3387(16) . ?
F3 C14 1.3444(16) . ?
F4 C15 1.3410(17) . ?
F5 C16 1.3461(15) . ?
F6 C18 1.3547(17) . ?
F7 C19 1.3483(17) . ?
F8 C20 1.3464(16) . ?
F9 C21 1.3445(17) . ?
F10 C24 1.3464(16) . ?
F11 C25 1.3456(15) . ?
F12 C26 1.3437(16) . ?
F13 C27 1.3536(17) . ?
B1 C28 1.6038(19) . ?
B1 C17 1.6054(19) . ?
B1 C11 1.6137(19) . ?
C1 C5 1.428(2) . ?
C1 C2 1.430(2) . ?
C1 C6 1.498(2) . ?
C2 C3 1.431(2) . ?
C2 C7 1.500(2) . ?
C3 C4 1.420(2) . ?
C3 C8 1.506(2) . ?
C4 C5 1.425(2) . ?
C4 C9 1.512(2) . ?
C5 C10 1.505(2) . ?
C11 C12 1.3862(18) . ?
C11 C16 1.3866(18) . ?
C12 C13 1.3863(19) . ?
C13 C14 1.376(2) . ?
C14 C15 1.374(2) . ?
C15 C16 1.3833(19) . ?
C17 C18 1.3800(19) . ?
C17 C22 1.4213(18) . ?
C18 C19 1.382(2) . ?
C19 C20 1.373(2) . ?
C20 C21 1.383(2) . ?
C21 C22 1.3953(19) . ?
C22 C23 1.4734(18) . ?
C23 C24 1.3924(18) . ?
C23 C28 1.4228(18) . ?
C24 C25 1.379(2) . ?
C25 C26 1.380(2) . ?
C26 C27 1.383(2) . ?
C27 C28 1.3772(19) . ?
C29 C30 1.394(3) . ?
C29 C34 1.396(3) . ?
C29 C35 1.511(3) . ?
C30 C31 1.380(3) . ?
C31 C32 1.377(3) . ?
C32 C33 1.382(3) . ?
C33 C34 1.379(5) . ?
C29' C30' 1.340(19) . ?
C29' C34' 1.37(3) . ?
C29' C35' 1.43(2) . ?
C30' C31' 1.41(2) . ?
C31' C32' 1.355(17) . ?
C32' C33' 1.320(18) . ?
C33' C34' 1.29(3) . ?
