#------------------------------------------------------------------------------
#$Date: 2016-03-21 06:28:52 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178513 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/16/4061600.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_4061600
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om050411u
_journal_year                    2005
_chemical_formula_sum            'C14 H36 B9 Cl N O2 Y'
_chemical_formula_weight         472.09
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 104.42(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.269(2)
_cell_length_b                   13.902(3)
_cell_length_c                   15.197(3)
_cell_measurement_temperature    293(2)
_cell_volume                     2305.8(8)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.360
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4061600
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
Y1 Y 0.18111(4) 0.60395(3) 0.32351(3) 0.05207(17) Uani 1 1 d . . .
Cl1 Cl 0.24031(12) 0.44948(9) 0.41591(9) 0.0748(4) Uani 1 1 d . . .
O1 O 0.3791(3) 0.5873(2) 0.2999(2) 0.0709(9) Uani 1 1 d . . .
O2 O 0.1461(3) 0.6351(2) 0.16883(19) 0.0617(7) Uani 1 1 d . . .
N1 N -0.0225(3) 0.5222(2) 0.2751(2) 0.0573(8) Uani 1 1 d . . .
C1 C 0.0241(4) 0.6895(3) 0.4103(3) 0.0570(10) Uani 1 1 d . . .
B5 B 0.0561(5) 0.7626(4) 0.3353(3) 0.0578(11) Uani 1 1 d . . .
H5 H -0.0008 0.7663 0.2651 0.069 Uiso 1 1 calc R . .
C11 C -0.0876(4) 0.6228(3) 0.3913(3) 0.0653(12) Uani 1 1 d . . .
H11A H -0.1151 0.6169 0.4467 0.078 Uiso 1 1 calc R . .
H11B H -0.1531 0.6533 0.3463 0.078 Uiso 1 1 calc R . .
C12 C -0.0686(4) 0.5234(3) 0.3585(3) 0.0606(11) Uani 1 1 d . . .
H12A H -0.0107 0.4896 0.4065 0.073 Uiso 1 1 calc R . .
H12B H -0.1458 0.4889 0.3466 0.073 Uiso 1 1 calc R . .
C13 C -0.1131(5) 0.5689(4) 0.2003(3) 0.0722(13) Uani 1 1 d . . .
H13A H -0.1878 0.5324 0.1868 0.108 Uiso 1 1 calc R . .
H13B H -0.0813 0.5718 0.1473 0.108 Uiso 1 1 calc R . .
H13C H -0.1292 0.6329 0.2181 0.108 Uiso 1 1 calc R . .
C14 C -0.0133(5) 0.4200(4) 0.2494(4) 0.0787(14) Uani 1 1 d . . .
H14A H -0.0938 0.3924 0.2315 0.118 Uiso 1 1 calc R . .
H14B H 0.0351 0.3851 0.3004 0.118 Uiso 1 1 calc R . .
H14C H 0.0249 0.4163 0.1996 0.118 Uiso 1 1 calc R . .
C21 C 0.4382(6) 0.6596(6) 0.2581(7) 0.131(3) Uani 1 1 d . . .
H21A H 0.4016 0.6610 0.1932 0.157 Uiso 1 1 calc R . .
H21B H 0.4269 0.7223 0.2828 0.157 Uiso 1 1 calc R . .
C22 C 0.5623(6) 0.6395(7) 0.2740(6) 0.136(3) Uani 1 1 d . . .
H22A H 0.6093 0.6861 0.3162 0.164 Uiso 1 1 calc R . .
H22B H 0.5878 0.6432 0.2177 0.164 Uiso 1 1 calc R . .
C23 C 0.5840(5) 0.5429(6) 0.3122(5) 0.112(2) Uani 1 1 d . . .
H23A H 0.6544 0.5424 0.3642 0.135 Uiso 1 1 calc R . .
H23B H 0.5987 0.4981 0.2671 0.135 Uiso 1 1 calc R . .
C24 C 0.4705(5) 0.5170(5) 0.3399(4) 0.0949(19) Uani 1 1 d . . .
H24A H 0.4433 0.4530 0.3184 0.114 Uiso 1 1 calc R . .
H24B H 0.4853 0.5179 0.4056 0.114 Uiso 1 1 calc R . .
C31 C 0.1132(5) 0.7232(3) 0.1174(3) 0.0733(13) Uani 1 1 d . . .
H31A H 0.1598 0.7771 0.1488 0.088 Uiso 1 1 calc R . .
H31B H 0.0265 0.7367 0.1084 0.088 Uiso 1 1 calc R . .
C32 C 0.1432(7) 0.7058(5) 0.0292(4) 0.107(2) Uani 1 1 d . . .
H32A H 0.0699 0.7118 -0.0201 0.129 Uiso 1 1 calc R . .
H32B H 0.2026 0.7527 0.0200 0.129 Uiso 1 1 calc R . .
C33 C 0.1931(9) 0.6094(4) 0.0306(4) 0.113(3) Uani 1 1 d . . .
H33A H 0.2813 0.6119 0.0389 0.135 Uiso 1 1 calc R . .
H33B H 0.1571 0.5763 -0.0259 0.135 Uiso 1 1 calc R . .
C34 C 0.1628(6) 0.5603(4) 0.1064(3) 0.0790(15) Uani 1 1 d . . .
H34A H 0.0882 0.5232 0.0857 0.095 Uiso 1 1 calc R . .
H34B H 0.2285 0.5173 0.1356 0.095 Uiso 1 1 calc R . .
B4 B 0.2134(5) 0.7827(4) 0.3661(3) 0.0589(12) Uani 1 1 d . . .
H4 H 0.2662 0.8047 0.3175 0.071 Uiso 1 1 calc R . .
B3 B 0.2670(5) 0.7105(4) 0.4601(3) 0.0604(12) Uani 1 1 d . . .
H3 H 0.3589 0.6780 0.4782 0.072 Uiso 1 1 calc R . .
C2 C 0.1444(4) 0.6600(3) 0.4815(3) 0.0582(10) Uani 1 1 d . . .
H2 H 0.1479 0.5883 0.5128 0.070 Uiso 1 1 calc R . .
B10 B -0.0074(6) 0.8076(4) 0.4223(4) 0.0700(14) Uani 1 1 d . . .
H10 H -0.1000 0.8385 0.4087 0.084 Uiso 1 1 calc R . .
B9 B 0.1141(6) 0.8691(4) 0.3945(4) 0.0685(14) Uani 1 1 d . . .
H9 H 0.1015 0.9408 0.3629 0.082 Uiso 1 1 calc R . .
B8 B 0.2510(6) 0.8343(4) 0.4748(4) 0.0680(14) Uani 1 1 d . . .
H8 H 0.3300 0.8828 0.4966 0.082 Uiso 1 1 calc R . .
B7 B 0.2091(6) 0.7530(4) 0.5503(4) 0.0704(14) Uani 1 1 d . . .
H7 H 0.2607 0.7468 0.6218 0.084 Uiso 1 1 calc R . .
B6 B 0.0503(6) 0.7376(4) 0.5184(4) 0.0714(15) Uani 1 1 d . . .
H6 H -0.0029 0.7215 0.5683 0.086 Uiso 1 1 calc R . .
B11 B 0.1130(6) 0.8518(4) 0.5105(4) 0.0775(16) Uani 1 1 d . . .
H11 H 0.1014 0.9118 0.5548 0.093 Uiso 1 1 calc R . .
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
Y1 O2 2.325(3) . ?
Y1 O1 2.357(3) . ?
Y1 N1 2.502(4) . ?
Y1 B3 2.537(5) . ?
Y1 Cl1 2.5617(13) . ?
Y1 B4 2.571(5) . ?
Y1 C2 2.653(4) . ?
Y1 B5 2.647(5) . ?
Y1 C1 2.729(4) . ?
O1 C21 1.438(7) . ?
O1 C24 1.440(6) . ?
O2 C34 1.451(5) . ?
O2 C31 1.450(5) . ?
N1 C13 1.476(6) . ?
N1 C14 1.484(6) . ?
N1 C12 1.485(5) . ?
C1 C11 1.533(6) . ?
C1 C2 1.564(6) . ?
C1 B5 1.633(6) . ?
C1 B10 1.699(7) . ?
C1 B6 1.730(7) . ?
B5 B4 1.740(7) . ?
B5 B10 1.767(7) . ?
B5 B9 1.771(8) . ?
C11 C12 1.502(6) . ?
C21 C22 1.387(9) . ?
C22 C23 1.459(10) . ?
C23 C24 1.489(8) . ?
C31 C32 1.481(7) . ?
C32 C33 1.452(8) . ?
C33 C34 1.450(7) . ?
B4 B3 1.727(7) . ?
B4 B8 1.753(7) . ?
B4 B9 1.767(8) . ?
B3 C2 1.653(7) . ?
B3 B8 1.750(8) . ?
B3 B7 1.761(7) . ?
C2 B6 1.703(7) . ?
C2 B7 1.708(7) . ?
B10 B6 1.741(8) . ?
B10 B9 1.752(8) . ?
B10 B11 1.763(9) . ?
B9 B8 1.779(8) . ?
B9 B11 1.782(8) . ?
B8 B7 1.758(8) . ?
B8 B11 1.787(9) . ?
B7 B6 1.747(9) . ?
B7 B11 1.760(9) . ?
B6 B11 1.753(8) . ?
