#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/14/4061415.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_4061415
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om050079m
_journal_year                    2005
_chemical_formula_sum            'C21 H42 B10 N3 P Ti'
_chemical_formula_weight         523.55
_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                106.77(3)
_cell_angle_beta                 91.85(3)
_cell_angle_gamma                98.91(3)
_cell_formula_units_Z            4
_cell_length_a                   11.144(2)
_cell_length_b                   15.657(3)
_cell_length_c                   17.844(4)
_cell_measurement_temperature    293(2)
_cell_volume                     2935.3(10)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.185
_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               4061415
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
Ti1 Ti 0.23642(4) 0.75405(3) 0.08032(3) 0.05214(15) Uani 1 1 d . . .
Ti1' Ti 0.21047(5) 1.24855(3) 0.43060(3) 0.05491(15) Uani 1 1 d . . .
P1' P 0.16329(6) 1.42776(4) 0.60593(4) 0.04915(17) Uani 1 1 d . . .
P1 P 0.49413(5) 0.94406(4) 0.15533(4) 0.04670(17) Uani 1 1 d . . .
N1 N 0.59051(19) 0.96270(14) 0.23397(13) 0.0522(5) Uani 1 1 d . . .
N1' N 0.2037(2) 1.44386(14) 0.70083(13) 0.0566(5) Uani 1 1 d . . .
N2 N 0.2228(2) 0.63541(17) 0.08986(18) 0.0733(7) Uani 1 1 d . . .
N2' N 0.2116(3) 1.12349(16) 0.41328(15) 0.0690(7) Uani 1 1 d . . .
N3 N 0.1218(2) 0.74111(17) -0.00435(15) 0.0654(6) Uani 1 1 d . . .
N3' N 0.1718(3) 1.25527(17) 0.32912(15) 0.0684(6) Uani 1 1 d . . .
C1 C 0.5322(2) 0.84686(16) 0.07577(15) 0.0473(5) Uani 1 1 d . . .
C1' C 0.0288(2) 1.33355(16) 0.57378(15) 0.0505(6) Uani 1 1 d . . .
C2' C 0.0365(3) 1.25183(16) 0.48836(15) 0.0543(6) Uani 1 1 d . . .
C2 C 0.4156(2) 0.76119(17) 0.03104(15) 0.0511(6) Uani 1 1 d . . .
C3' C 0.2547(3) 1.38089(19) 0.73488(18) 0.0669(8) Uani 1 1 d . . .
H3'A H 0.2403 1.3219 0.6945 0.080 Uiso 1 1 calc R . .
C3 C 0.6542(3) 1.05797(18) 0.26813(17) 0.0607(7) Uani 1 1 d . . .
H3A H 0.7060 1.0600 0.3143 0.073 Uiso 1 1 calc R . .
C4' C 0.3923(3) 1.4074(3) 0.7533(3) 0.0912(11) Uani 1 1 d . . .
H4'A H 0.4297 1.4157 0.7077 0.137 Uiso 1 1 calc R . .
H4'B H 0.4234 1.3603 0.7683 0.137 Uiso 1 1 calc R . .
H4'C H 0.4105 1.4628 0.7957 0.137 Uiso 1 1 calc R . .
C4 C 0.7362(4) 1.0878(2) 0.2121(2) 0.0950(12) Uani 1 1 d . . .
H4A H 0.7915 1.0460 0.1955 0.142 Uiso 1 1 calc R . .
H4B H 0.7816 1.1471 0.2378 0.142 Uiso 1 1 calc R . .
H4C H 0.6879 1.0895 0.1672 0.142 Uiso 1 1 calc R . .
C5' C 0.1931(4) 1.3666(3) 0.8071(2) 0.0904(11) Uani 1 1 d . . .
H5'A H 0.1066 1.3502 0.7947 0.136 Uiso 1 1 calc R . .
H5'B H 0.2108 1.4217 0.8498 0.136 Uiso 1 1 calc R . .
H5'C H 0.2234 1.3191 0.8218 0.136 Uiso 1 1 calc R . .
C5 C 0.5665(4) 1.1237(2) 0.2961(2) 0.0905(11) Uani 1 1 d . . .
H5A H 0.5160 1.1043 0.3328 0.136 Uiso 1 1 calc R . .
H5B H 0.5162 1.1252 0.2520 0.136 Uiso 1 1 calc R . .
H5C H 0.6119 1.1832 0.3213 0.136 Uiso 1 1 calc R . .
C6 C 0.6019(3) 0.90100(19) 0.28161(17) 0.0630(7) Uani 1 1 d . . .
H6A H 0.5616 0.8405 0.2501 0.076 Uiso 1 1 calc R . .
C6' C 0.1951(3) 1.53416(18) 0.75580(17) 0.0636(7) Uani 1 1 d . . .
H6'A H 0.2447 1.5412 0.8043 0.076 Uiso 1 1 calc R . .
C7' C 0.2442(4) 1.6120(2) 0.7254(2) 0.0812(10) Uani 1 1 d . . .
H7'A H 0.3268 1.6087 0.7129 0.122 Uiso 1 1 calc R . .
H7'B H 0.2418 1.6682 0.7649 0.122 Uiso 1 1 calc R . .
H7'C H 0.1953 1.6087 0.6791 0.122 Uiso 1 1 calc R . .
C7 C 0.7350(3) 0.8946(3) 0.3000(2) 0.0854(10) Uani 1 1 d . . .
H7A H 0.7746 0.8798 0.2520 0.128 Uiso 1 1 calc R . .
H7B H 0.7377 0.8484 0.3252 0.128 Uiso 1 1 calc R . .
H7C H 0.7761 0.9517 0.3342 0.128 Uiso 1 1 calc R . .
C8 C 0.5373(3) 0.9254(2) 0.35699(19) 0.0797(9) Uani 1 1 d . . .
H8A H 0.4539 0.9285 0.3445 0.119 Uiso 1 1 calc R . .
H8B H 0.5773 0.9830 0.3908 0.119 Uiso 1 1 calc R . .
H8C H 0.5399 0.8799 0.3831 0.119 Uiso 1 1 calc R . .
C8' C 0.0653(4) 1.5396(2) 0.7772(2) 0.0966(12) Uani 1 1 d . . .
H8'A H 0.0349 1.4901 0.7969 0.145 Uiso 1 1 calc R . .
H8'B H 0.0149 1.5362 0.7314 0.145 Uiso 1 1 calc R . .
H8'C H 0.0638 1.5958 0.8168 0.145 Uiso 1 1 calc R . .
C11' C 0.2737(2) 1.36969(16) 0.54841(16) 0.0529(6) Uani 1 1 d . . .
C11 C 0.3469(2) 0.88819(17) 0.17251(15) 0.0502(6) Uani 1 1 d . . .
C12' C 0.3357(3) 1.29763(18) 0.55185(18) 0.0617(7) Uani 1 1 d . . .
H12A H 0.3293 1.2674 0.5930 0.074 Uiso 1 1 calc R . .
C12 C 0.3092(3) 0.8243(2) 0.21373(16) 0.0621(7) Uani 1 1 d . . .
H12B H 0.3637 0.8009 0.2442 0.074 Uiso 1 1 calc R . .
C13 C 0.1819(3) 0.8063(2) 0.20931(18) 0.0724(9) Uani 1 1 d . . .
H13A H 0.1334 0.7691 0.2369 0.087 Uiso 1 1 calc R . .
C13' C 0.4126(3) 1.2807(2) 0.4918(2) 0.0673(8) Uani 1 1 d . . .
H13B H 0.4699 1.2379 0.4845 0.081 Uiso 1 1 calc R . .
C14 C 0.0170(3) 0.8781(3) 0.1534(2) 0.0788(10) Uani 1 1 d . . .
H14A H -0.0506 0.8443 0.1667 0.095 Uiso 1 1 calc R . .
C14' C 0.4702(3) 1.3635(2) 0.3874(2) 0.0826(10) Uani 1 1 d . . .
H14B H 0.5249 1.3270 0.3633 0.099 Uiso 1 1 calc R . .
C15 C 0.0025(3) 0.9408(3) 0.1168(2) 0.0871(11) Uani 1 1 d . . .
H15A H -0.0757 0.9500 0.1055 0.105 Uiso 1 1 calc R . .
C15' C 0.4486(4) 1.4333(3) 0.3620(3) 0.0932(12) Uani 1 1 d . . .
H15B H 0.4902 1.4453 0.3208 0.112 Uiso 1 1 calc R . .
C16 C 0.1032(3) 0.9924(2) 0.0955(2) 0.0753(9) Uani 1 1 d . . .
H16A H 0.0905 1.0357 0.0711 0.090 Uiso 1 1 calc R . .
C16' C 0.3635(3) 1.4890(2) 0.3967(2) 0.0831(10) Uani 1 1 d . . .
H16B H 0.3496 1.5362 0.3775 0.100 Uiso 1 1 calc R . .
C17 C 0.2193(2) 0.97982(18) 0.11008(17) 0.0588(7) Uani 1 1 d . . .
H17A H 0.2853 1.0132 0.0947 0.071 Uiso 1 1 calc R . .
C17' C 0.3022(3) 1.47396(19) 0.45771(19) 0.0667(8) Uani 1 1 d . . .
H17B H 0.2467 1.5105 0.4802 0.080 Uiso 1 1 calc R . .
C18 C 0.2377(2) 0.91553(17) 0.14886(15) 0.0532(6) Uani 1 1 d . . .
C18' C 0.3241(3) 1.40237(17) 0.48620(17) 0.0563(6) Uani 1 1 d . . .
C19 C 0.1355(2) 0.8641(2) 0.17134(17) 0.0630(7) Uani 1 1 d . . .
C19' C 0.4092(3) 1.3465(2) 0.45088(19) 0.0654(7) Uani 1 1 d . . .
C20' C 0.2603(4) 1.0768(2) 0.4642(2) 0.0934(12) Uani 1 1 d . . .
H20A H 0.2454 1.0128 0.4383 0.140 Uiso 1 1 calc R . .
H20B H 0.2211 1.0891 0.5123 0.140 Uiso 1 1 calc R . .
H20C H 0.3464 1.0978 0.4754 0.140 Uiso 1 1 calc R . .
C20 C 0.2561(4) 0.6017(3) 0.1547(3) 0.1057(14) Uani 1 1 d . . .
H20D H 0.2361 0.5368 0.1386 0.159 Uiso 1 1 calc R . .
H20E H 0.2121 0.6263 0.1990 0.159 Uiso 1 1 calc R . .
H20F H 0.3421 0.6199 0.1690 0.159 Uiso 1 1 calc R . .
C21' C 0.1443(4) 1.0561(2) 0.3436(2) 0.0984(13) Uani 1 1 d . . .
H21A H 0.1538 0.9965 0.3444 0.148 Uiso 1 1 calc R . .
H21B H 0.1755 1.0670 0.2971 0.148 Uiso 1 1 calc R . .
H21C H 0.0594 1.0609 0.3439 0.148 Uiso 1 1 calc R . .
C21 C 0.1804(4) 0.5574(2) 0.0195(3) 0.1004(13) Uani 1 1 d . . .
H21D H 0.1779 0.5021 0.0330 0.151 Uiso 1 1 calc R . .
H21E H 0.2355 0.5584 -0.0206 0.151 Uiso 1 1 calc R . .
H21F H 0.1003 0.5610 0.0004 0.151 Uiso 1 1 calc R . .
C22' C 0.2415(4) 1.2132(3) 0.2643(2) 0.1001(13) Uani 1 1 d . . .
H22A H 0.2114 1.2224 0.2167 0.150 Uiso 1 1 calc R . .
H22B H 0.2327 1.1494 0.2578 0.150 Uiso 1 1 calc R . .
H22C H 0.3260 1.2401 0.2759 0.150 Uiso 1 1 calc R . .
C22 C -0.0015(3) 0.6924(3) -0.0039(2) 0.0916(11) Uani 1 1 d . . .
H22D H -0.0500 0.6910 -0.0499 0.137 Uiso 1 1 calc R . .
H22E H -0.0377 0.7227 0.0422 0.137 Uiso 1 1 calc R . .
H22F H 0.0025 0.6316 -0.0039 0.137 Uiso 1 1 calc R . .
C23 C 0.1235(3) 0.7952(2) -0.0586(2) 0.0806(9) Uani 1 1 d . . .
H23A H 0.0528 0.7729 -0.0953 0.121 Uiso 1 1 calc R . .
H23B H 0.1956 0.7910 -0.0865 0.121 Uiso 1 1 calc R . .
H23C H 0.1233 0.8572 -0.0297 0.121 Uiso 1 1 calc R . .
C23' C 0.1003(4) 1.3146(3) 0.3046(2) 0.0883(10) Uani 1 1 d . . .
H23D H 0.0977 1.3015 0.2485 0.132 Uiso 1 1 calc R . .
H23E H 0.1373 1.3766 0.3289 0.132 Uiso 1 1 calc R . .
H23F H 0.0190 1.3046 0.3202 0.132 Uiso 1 1 calc R . .
B3' B -0.0430(3) 1.3377(2) 0.48960(19) 0.0558(7) Uani 1 1 d . . .
H3' H -0.0131 1.3893 0.4602 0.067 Uiso 1 1 calc R . .
B3 B 0.5354(3) 0.7410(2) 0.0820(2) 0.0554(7) Uani 1 1 d . . .
H3 H 0.5249 0.7222 0.1365 0.066 Uiso 1 1 calc R . .
B4 B 0.6685(3) 0.8114(2) 0.0678(2) 0.0587(7) Uani 1 1 d . . .
H4 H 0.7457 0.8379 0.1128 0.070 Uiso 1 1 calc R . .
B4' B -0.1115(3) 1.3652(2) 0.5795(2) 0.0610(8) Uani 1 1 d . . .
H4' H -0.1282 1.4341 0.6082 0.073 Uiso 1 1 calc R . .
B5 B 0.6226(3) 0.8759(2) 0.00887(19) 0.0587(7) Uani 1 1 d . . .
H5 H 0.6704 0.9450 0.0156 0.070 Uiso 1 1 calc R . .
B5' B -0.0651(3) 1.2957(2) 0.6339(2) 0.0632(8) Uani 1 1 d . . .
H5' H -0.0512 1.3194 0.6984 0.076 Uiso 1 1 calc R . .
B6 B 0.4625(3) 0.8452(2) -0.01148(17) 0.0533(7) Uani 1 1 d . . .
H6 H 0.4049 0.8943 -0.0173 0.064 Uiso 1 1 calc R . .
B6' B 0.0303(3) 1.22601(19) 0.57617(19) 0.0596(8) Uani 1 1 d . . .
H6' H 0.1067 1.2046 0.6024 0.072 Uiso 1 1 calc R . .
B7 B 0.4765(3) 0.6662(2) -0.0110(2) 0.0645(8) Uani 1 1 d . . .
H7 H 0.4286 0.5971 -0.0179 0.077 Uiso 1 1 calc R . .
B7' B -0.1035(3) 1.2249(2) 0.4367(2) 0.0673(9) Uani 1 1 d . . .
H7' H -0.1154 1.2018 0.3721 0.081 Uiso 1 1 calc R . .
B8 B 0.6356(3) 0.6958(2) 0.0110(2) 0.0671(9) Uani 1 1 d . . .
H8 H 0.6917 0.6466 0.0190 0.081 Uiso 1 1 calc R . .
B8' B -0.1985(3) 1.2947(2) 0.4930(2) 0.0710(9) Uani 1 1 d . . .
H8' H -0.2723 1.3172 0.4652 0.085 Uiso 1 1 calc R . .
B9 B 0.6883(3) 0.7805(3) -0.0349(2) 0.0674(9) Uani 1 1 d . . .
H9 H 0.7791 0.7865 -0.0573 0.081 Uiso 1 1 calc R . .
B9' B -0.2124(3) 1.2683(3) 0.5839(2) 0.0733(10) Uani 1 1 d . . .
H9' H -0.2954 1.2734 0.6155 0.088 Uiso 1 1 calc R . .
B10 B 0.5601(3) 0.8020(3) -0.0838(2) 0.0654(8) Uani 1 1 d . . .
H10 H 0.5665 0.8223 -0.1378 0.078 Uiso 1 1 calc R . .
B10' B -0.1245(4) 1.1819(2) 0.5821(2) 0.0717(10) Uani 1 1 d . . .
H10' H -0.1501 1.1307 0.6126 0.086 Uiso 1 1 calc R . .
B11' B -0.0591(3) 1.1557(2) 0.4907(2) 0.0658(9) Uani 1 1 d . . .
H11' H -0.0423 1.0870 0.4614 0.079 Uiso 1 1 calc R . .
B11 B 0.4298(3) 0.7309(2) -0.06793(19) 0.0624(8) Uani 1 1 d . . .
H11 H 0.3510 0.7045 -0.1117 0.075 Uiso 1 1 calc R . .
B12' B -0.2083(4) 1.1817(3) 0.4952(2) 0.0747(10) Uani 1 1 d . . .
H12' H -0.2893 1.1303 0.4692 0.090 Uiso 1 1 calc R . .
B12 B 0.5708(3) 0.6909(3) -0.0825(2) 0.0704(9) Uani 1 1 d . . .
H12 H 0.5854 0.6386 -0.1360 0.084 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
Ti1 N3 1.890(3) . ?
Ti1 N2 1.897(3) . ?
Ti1 C2 2.208(3) . ?
Ti1 C13 2.344(3) . ?
Ti1 C12 2.371(3) . ?
Ti1 C11 2.389(3) . ?
Ti1 C19 2.444(3) . ?
Ti1 C18 2.468(3) . ?
Ti1' N3' 1.884(3) . ?
Ti1' N2' 1.894(2) . ?
Ti1' C2' 2.226(3) . ?
Ti1' C11' 2.388(3) . ?
Ti1' C13' 2.387(3) . ?
Ti1' C12' 2.394(3) . ?
Ti1' C19' 2.442(3) . ?
Ti1' C18' 2.446(3) . ?
P1' N1' 1.674(2) . ?
P1' C11' 1.812(3) . ?
P1' C1' 1.877(3) . ?
P1 N1 1.667(2) . ?
P1 C11 1.815(3) . ?
P1 C1 1.872(3) . ?
N1 C6 1.475(3) . ?
N1 C3 1.490(3) . ?
N1' C3' 1.470(4) . ?
N1' C6' 1.489(3) . ?
N2 C20 1.464(5) . ?
N2 C21 1.480(5) . ?
N2' C20' 1.458(4) . ?
N2' C21' 1.469(4) . ?
N3 C23 1.457(4) . ?
N3 C22 1.466(4) . ?
N3' C23' 1.459(4) . ?
N3' C22' 1.467(4) . ?
C1 B4 1.693(4) . ?
C1 B3 1.699(4) . ?
C1 B5 1.702(4) . ?
C1 C2 1.702(3) . ?
C1 B6 1.708(4) . ?
C1' B5' 1.687(4) . ?
C1' C2' 1.698(3) . ?
C1' B3' 1.702(4) . ?
C1' B6' 1.699(4) . ?
C1' B4' 1.710(4) . ?
C2' B3' 1.716(4) . ?
C2' B7' 1.715(5) . ?
C2' B11' 1.716(4) . ?
C2' B6' 1.728(4) . ?
C2 B11 1.711(4) . ?
C2 B7 1.713(4) . ?
C2 B3 1.711(4) . ?
C2 B6 1.722(4) . ?
C3' C4' 1.525(5) . ?
C3' C5' 1.535(5) . ?
C3 C4 1.499(5) . ?
C3 C5 1.521(4) . ?
C6 C8 1.525(4) . ?
C6 C7 1.534(4) . ?
C6' C7' 1.508(4) . ?
C6' C8' 1.517(5) . ?
C11' C12' 1.426(4) . ?
C11' C18' 1.445(4) . ?
C11 C12 1.426(4) . ?
C11 C18 1.440(4) . ?
C12' C13' 1.385(4) . ?
C12 C13 1.398(4) . ?
C13 C19 1.422(5) . ?
C13' C19' 1.428(4) . ?
C14 C15 1.352(5) . ?
C14 C19 1.413(5) . ?
C14' C15' 1.349(5) . ?
C14' C19' 1.409(5) . ?
C15 C16 1.408(5) . ?
C15' C16' 1.424(5) . ?
C16 C17 1.367(4) . ?
C16' C17' 1.361(4) . ?
C17 C18 1.411(4) . ?
C17' C18' 1.407(4) . ?
C18 C19 1.427(4) . ?
C18' C19' 1.429(4) . ?
B3' B7' 1.759(4) . ?
B3' B8' 1.769(5) . ?
B3' B4' 1.767(5) . ?
B3 B7 1.768(5) . ?
B3 B4 1.778(4) . ?
B3 B8 1.780(5) . ?
B4 B5 1.767(5) . ?
B4 B8 1.775(5) . ?
B4 B9 1.785(5) . ?
B4' B9' 1.766(5) . ?
B4' B8' 1.769(5) . ?
B4' B5' 1.775(5) . ?
B5 B9 1.755(5) . ?
B5 B10 1.769(5) . ?
B5 B6 1.772(4) . ?
B5' B10' 1.764(5) . ?
B5' B9' 1.773(5) . ?
B5' B6' 1.778(5) . ?
B6 B11 1.756(4) . ?
B6 B10 1.766(4) . ?
B6' B11' 1.767(5) . ?
B6' B10' 1.774(5) . ?
B7 B11 1.747(5) . ?
B7 B8 1.763(5) . ?
B7 B12 1.769(5) . ?
B7' B11' 1.757(5) . ?
B7' B8' 1.767(5) . ?
B7' B12' 1.776(5) . ?
B8 B12 1.774(5) . ?
B8 B9 1.786(5) . ?
B8' B12' 1.769(5) . ?
B8' B9' 1.791(6) . ?
B9 B12 1.753(5) . ?
B9 B10 1.776(5) . ?
B9' B12' 1.769(5) . ?
B9' B10' 1.783(6) . ?
B10 B12 1.768(5) . ?
B10 B11 1.771(5) . ?
B10' B11' 1.773(5) . ?
B10' B12' 1.783(6) . ?
B11' B12' 1.772(6) . ?
B11 B12 1.778(5) . ?
