#------------------------------------------------------------------------------
#$Date: 2016-03-21 06:28:52 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178513 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/16/4061601.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_4061601
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om050411u
_journal_year                    2005
_chemical_formula_sum            'C33 H75 B9 Cl2 N O7 Y'
_chemical_formula_weight         855.04
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 102.888(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.0178(8)
_cell_length_b                   30.909(2)
_cell_length_c                   13.6832(10)
_cell_measurement_temperature    293(2)
_cell_volume                     4954.7(6)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.146
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4061601
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 0.17656(2) 0.312464(9) 0.30956(2) 0.06368(8) Uani 1 1 d . . .
Cl1 Cl 0.08089(7) 0.31378(3) 0.45897(6) 0.0940(3) Uani 1 1 d . . .
Cl2 Cl 0.27204(6) 0.31375(3) 0.16060(6) 0.0853(3) Uani 1 1 d . . .
B3 B 0.3742(5) 0.59695(15) 0.0838(4) 0.161(3) Uani 1 1 d . . .
H3 H 0.3714 0.5793 0.0135 0.194 Uiso 1 1 calc R . .
B4 B 0.2972(5) 0.6410(2) 0.0716(4) 0.233(3) Uani 1 1 d . . .
H4 H 0.2493 0.6466 -0.0057 0.279 Uiso 1 1 calc R . .
B5 B 0.2165(5) 0.6414(2) 0.1480(5) 0.207(3) Uani 1 1 d . . .
H5 H 0.1296 0.6482 0.1048 0.248 Uiso 1 1 calc R . .
B6 B 0.3827(6) 0.58731(19) 0.2773(4) 0.196(3) Uani 1 1 d . . .
H6 H 0.4154 0.5670 0.3436 0.235 Uiso 1 1 calc R . .
B7 B 0.4590(7) 0.5915(2) 0.1912(6) 0.264(4) Uani 1 1 d . . .
H7 H 0.5401 0.5738 0.2003 0.316 Uiso 1 1 calc R . .
B8 B 0.4290(6) 0.64236(17) 0.1332(4) 0.185(3) Uani 1 1 d . . .
H8 H 0.4872 0.6624 0.1007 0.222 Uiso 1 1 calc R . .
B9 B 0.3406(5) 0.6680(2) 0.2000(5) 0.196(3) Uani 1 1 d . . .
H9 H 0.3432 0.7024 0.2212 0.235 Uiso 1 1 calc R . .
B10 B 0.3005(6) 0.63653(17) 0.2801(4) 0.238(3) Uani 1 1 d . . .
H10 H 0.2719 0.6495 0.3452 0.285 Uiso 1 1 calc R . .
B11 B 0.4483(6) 0.6346(2) 0.2607(5) 0.206(3) Uani 1 1 d . . .
H11 H 0.5244 0.6464 0.3144 0.247 Uiso 1 1 calc R . .
N1 N 0.2368(3) 0.46141(10) 0.0454(3) 0.1721(17) Uani 1 1 d . . .
C1 C 0.2488(3) 0.59124(12) 0.2221(4) 0.172(2) Uani 1 1 d D . .
C2 C 0.3199(3) 0.57082(12) 0.1623(3) 0.1346(17) Uani 1 1 d . . .
C11 C 0.1595(3) 0.56210(19) 0.2320(3) 0.363(3) Uani 1 1 d D . .
H11A H 0.1345 0.5388 0.1900 0.436 Uiso 1 1 calc R . .
C12 C 0.1156(4) 0.57397(19) 0.3141(3) 0.263(3) Uani 1 1 d D . .
H12A H 0.1325 0.6001 0.3480 0.316 Uiso 1 1 calc R . .
C13 C -0.0507(5) 0.5570(2) 0.3762(7) 0.376(5) Uani 1 1 d . . .
H13A H -0.0978 0.5345 0.3934 0.564 Uiso 1 1 calc R . .
H13B H -0.0955 0.5748 0.3245 0.564 Uiso 1 1 calc R . .
H13C H -0.0211 0.5744 0.4343 0.564 Uiso 1 1 calc R . .
C14 C 0.3186(5) 0.51986(15) 0.1513(4) 0.239(3) Uani 1 1 d . . .
H14A H 0.3960 0.5092 0.1741 0.287 Uiso 1 1 calc R . .
H14B H 0.2732 0.5078 0.1952 0.287 Uiso 1 1 calc R . .
C15 C 0.2764(4) 0.50510(13) 0.0567(3) 0.186(2) Uani 1 1 d . . .
H15A H 0.3355 0.5084 0.0193 0.223 Uiso 1 1 calc R . .
H15B H 0.2136 0.5238 0.0256 0.223 Uiso 1 1 calc R . .
C16 C 0.1589(6) 0.45531(19) -0.0606(5) 0.308(5) Uani 1 1 d . . .
H16A H 0.1330 0.4259 -0.0685 0.462 Uiso 1 1 calc R . .
H16B H 0.2012 0.4620 -0.1105 0.462 Uiso 1 1 calc R . .
H16C H 0.0943 0.4743 -0.0683 0.462 Uiso 1 1 calc R . .
C17 C 0.3296(4) 0.43584(16) 0.0388(5) 0.244(3) Uani 1 1 d . . .
H17A H 0.3850 0.4368 0.1014 0.367 Uiso 1 1 calc R . .
H17B H 0.3633 0.4465 -0.0138 0.367 Uiso 1 1 calc R . .
H17C H 0.3048 0.4065 0.0245 0.367 Uiso 1 1 calc R . .
C21 C 0.1288(5) 0.20912(13) 0.3714(3) 0.275(3) Uani 1 1 d . . .
H21A H 0.0465 0.2123 0.3525 0.330 Uiso 1 1 calc R . .
H21B H 0.1548 0.2169 0.4415 0.330 Uiso 1 1 calc R . .
C22 C 0.1627(4) 0.16447(13) 0.3536(4) 0.202(3) Uani 1 1 d . . .
H22A H 0.2210 0.1545 0.4101 0.242 Uiso 1 1 calc R . .
H22B H 0.0974 0.1453 0.3460 0.242 Uiso 1 1 calc R . .
C23 C 0.2046(5) 0.16400(14) 0.2672(4) 0.231(3) Uani 1 1 d . . .
H23A H 0.2720 0.1459 0.2757 0.277 Uiso 1 1 calc R . .
H23B H 0.1475 0.1534 0.2107 0.277 Uiso 1 1 calc R . .
C24 C 0.2312(4) 0.20678(12) 0.2532(4) 0.215(2) Uani 1 1 d . . .
H24A H 0.2049 0.2142 0.1830 0.258 Uiso 1 1 calc R . .
H24B H 0.3134 0.2104 0.2708 0.258 Uiso 1 1 calc R . .
C31 C -0.1018(3) 0.2790(2) 0.2318(4) 0.289(4) Uani 1 1 d . . .
H31A H -0.1296 0.3059 0.2542 0.346 Uiso 1 1 calc R . .
H31B H -0.0894 0.2589 0.2876 0.346 Uiso 1 1 calc R . .
C32 C -0.1862(3) 0.26204(15) 0.1531(3) 0.159(2) Uani 1 1 d . . .
H32A H -0.2436 0.2837 0.1271 0.190 Uiso 1 1 calc R . .
H32B H -0.2230 0.2371 0.1754 0.190 Uiso 1 1 calc R . .
C33 C -0.1237(3) 0.24965(14) 0.0776(4) 0.192(2) Uani 1 1 d . . .
H33A H -0.1092 0.2188 0.0794 0.230 Uiso 1 1 calc R . .
H33B H -0.1657 0.2576 0.0109 0.230 Uiso 1 1 calc R . .
C34 C -0.0190(3) 0.27364(18) 0.1054(3) 0.215(2) Uani 1 1 d . . .
H34A H 0.0437 0.2558 0.0950 0.258 Uiso 1 1 calc R . .
H34B H -0.0232 0.2989 0.0626 0.258 Uiso 1 1 calc R . .
C41 C -0.0083(3) 0.39755(12) 0.2821(3) 0.309(2) Uani 1 1 d D . .
H41A H 0.0325 0.4110 0.3437 0.371 Uiso 1 1 calc R . .
H41B H -0.0658 0.3785 0.2983 0.371 Uiso 1 1 calc R . .
C42 C -0.0627(3) 0.43029(12) 0.2139(2) 0.281(3) Uani 1 1 d D . .
H42A H -0.1437 0.4243 0.1916 0.338 Uiso 1 1 calc R . .
H42B H -0.0534 0.4585 0.2459 0.338 Uiso 1 1 calc R . .
C43 C -0.0086(2) 0.42930(11) 0.1313(2) 0.218(3) Uani 1 1 d D . .
H43A H 0.0348 0.4556 0.1288 0.261 Uiso 1 1 calc R . .
H43B H -0.0646 0.4263 0.0686 0.261 Uiso 1 1 calc R . .
C44 C 0.0660(3) 0.39221(12) 0.1489(3) 0.250(3) Uani 1 1 d D . .
H44A H 0.0406 0.3710 0.0964 0.300 Uiso 1 1 calc R . .
H44B H 0.1429 0.4010 0.1466 0.300 Uiso 1 1 calc R . .
C51 C 0.2835(4) 0.39636(14) 0.4693(4) 0.232(2) Uani 1 1 d . . .
H51A H 0.2060 0.3990 0.4783 0.279 Uiso 1 1 calc R . .
H51B H 0.3248 0.3778 0.5223 0.279 Uiso 1 1 calc R . .
C52 C 0.3338(4) 0.43707(14) 0.4802(4) 0.178(2) Uani 1 1 d . . .
H52A H 0.3841 0.4405 0.5458 0.213 Uiso 1 1 calc R . .
H52B H 0.2768 0.4599 0.4697 0.213 Uiso 1 1 calc R . .
C53 C 0.3955(4) 0.43664(14) 0.4034(4) 0.215(3) Uani 1 1 d . . .
H53A H 0.4760 0.4317 0.4314 0.258 Uiso 1 1 calc R . .
H53B H 0.3871 0.4640 0.3679 0.258 Uiso 1 1 calc R . .
C54 C 0.3486(3) 0.40196(15) 0.3364(4) 0.211(2) Uani 1 1 d . . .
H54A H 0.3052 0.4141 0.2740 0.253 Uiso 1 1 calc R . .
H54B H 0.4104 0.3849 0.3212 0.253 Uiso 1 1 calc R . .
C61 C 0.4596(3) 0.28762(19) 0.3900(3) 0.225(3) Uani 1 1 d . . .
H61A H 0.4827 0.3164 0.3741 0.270 Uiso 1 1 calc R . .
H61B H 0.4542 0.2696 0.3311 0.270 Uiso 1 1 calc R . .
C62 C 0.5434(3) 0.27010(13) 0.4716(3) 0.1315(17) Uani 1 1 d . . .
H62A H 0.5995 0.2919 0.4999 0.158 Uiso 1 1 calc R . .
H62B H 0.5823 0.2457 0.4495 0.158 Uiso 1 1 calc R . .
C63 C 0.4781(3) 0.25617(14) 0.5461(3) 0.153(2) Uani 1 1 d . . .
H63A H 0.4689 0.2250 0.5450 0.184 Uiso 1 1 calc R . .
H63B H 0.5169 0.2649 0.6132 0.184 Uiso 1 1 calc R . .
C64 C 0.3702(3) 0.27713(17) 0.5168(3) 0.169(2) Uani 1 1 d . . .
H64A H 0.3101 0.2576 0.5256 0.203 Uiso 1 1 calc R . .
H64B H 0.3684 0.3024 0.5586 0.203 Uiso 1 1 calc R . .
O1 O 0.0361(4) 0.5394(2) 0.3431(5) 0.383(4) Uani 1 1 d . . .
O2 O 0.18150(15) 0.23507(6) 0.31101(14) 0.0832(7) Uani 1 1 d . . .
O3 O 0.00230(14) 0.28686(7) 0.20597(14) 0.0851(7) Uani 1 1 d . . .
O4 O 0.06668(15) 0.37368(6) 0.24130(17) 0.0978(8) Uani 1 1 d . . .
O5 O 0.28029(16) 0.37609(6) 0.37629(15) 0.0862(7) Uani 1 1 d . . .
O6 O 0.35190(14) 0.28981(6) 0.41506(14) 0.0824(7) Uani 1 1 d . . .
O7 O -0.2775(4) 0.40003(9) 0.3914(3) 0.453(5) Uani 1 1 d D . .
C73 C -0.3789(4) 0.40942(19) 0.2256(4) 0.523(9) Uani 1 1 d D . .
H73A H -0.4601 0.4155 0.2127 0.627 Uiso 1 1 calc R . .
H73B H -0.3534 0.4177 0.1658 0.627 Uiso 1 1 calc R . .
C74 C -0.3158(4) 0.44162(16) 0.3160(3) 0.467(9) Uani 1 1 d D . .
H74A H -0.3679 0.4612 0.3386 0.560 Uiso 1 1 calc R . .
H74B H -0.2518 0.4573 0.3009 0.560 Uiso 1 1 calc R . .
C71 C -0.3036(4) 0.35079(15) 0.3478(3) 0.390(5) Uani 1 1 d D . .
H71A H -0.2348 0.3343 0.3486 0.469 Uiso 1 1 calc R . .
H71B H -0.3543 0.3348 0.3808 0.469 Uiso 1 1 calc R . .
C72 C -0.3665(4) 0.3677(3) 0.2355(3) 0.407(6) Uani 1 1 d D . .
H72A H -0.3226 0.3576 0.1884 0.489 Uiso 1 1 calc R . .
H72B H -0.4413 0.3543 0.2171 0.489 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 O4 2.3760(19) . ?
Y1 O6 2.3786(17) . ?
Y1 O3 2.3868(17) . ?
Y1 O2 2.3930(19) . ?
Y1 O5 2.3973(19) . ?
Y1 Cl2 2.5526(9) . ?
Y1 Cl1 2.5597(9) . ?
B3 C2 1.594(7) . ?
B3 B7 1.600(9) . ?
B3 B4 1.633(8) . ?
B3 B8 1.632(7) . ?
B4 B5 1.578(9) . ?
B4 B8 1.620(8) . ?
B4 B9 1.910(9) . ?
B5 B9 1.712(8) . ?
B5 C1 1.846(8) . ?
B5 B10 1.869(8) . ?
B6 C1 1.622(7) . ?
B6 B7 1.651(11) . ?
B6 C2 1.666(6) . ?
B6 B11 1.699(9) . ?
B6 B10 1.819(9) . ?
B7 B11 1.658(10) . ?
B7 C2 1.750(9) . ?
B7 B8 1.762(9) . ?
B8 B11 1.725(9) . ?
B8 B9 1.740(9) . ?
B9 B10 1.616(9) . ?
B9 B11 1.718(9) . ?
B10 C1 1.660(6) . ?
B10 B11 1.854(10) . ?
N1 C17 1.386(6) . ?
N1 C15 1.429(5) . ?
N1 C16 1.552(7) . ?
C1 C11 1.431(5) . ?
C1 C2 1.454(6) . ?
C2 C14 1.582(6) . ?
C11 C12 1.392(6) . ?
C12 O1 1.542(8) . ?
C13 O1 1.341(9) . ?
C14 C15 1.359(6) . ?
C21 O2 1.400(5) . ?
C21 C22 1.474(6) . ?
C22 C23 1.385(8) . ?
C23 C24 1.384(6) . ?
C24 O2 1.399(5) . ?
C31 O3 1.396(5) . ?
C31 C32 1.405(6) . ?
C32 C33 1.457(6) . ?
C33 C34 1.437(5) . ?
C34 O3 1.404(4) . ?
C41 O4 1.376(4) . ?
C41 C42 1.432(4) . ?
C42 C43 1.426(4) . ?
C43 C44 1.442(4) . ?
C44 O4 1.387(5) . ?
C51 C52 1.389(6) . ?
C51 O5 1.412(5) . ?
C52 C53 1.416(7) . ?
C53 C54 1.441(6) . ?
C54 O5 1.346(5) . ?
C61 O6 1.413(4) . ?
C61 C62 1.433(5) . ?
C62 C63 1.483(6) . ?
C63 C64 1.425(5) . ?
C64 O6 1.416(4) . ?
O7 C71 1.639(5) . ?
O7 C74 1.648(5) . ?
C73 C72 1.303(11) . ?
C73 C74 1.636(6) . ?
C71 C72 1.639(5) . ?
