#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/13/4061394.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_4061394
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om049316w
_journal_year                    2005
_chemical_formula_sum            'C54 H66 Cl4 O2 Ti2'
_chemical_formula_weight         984.67
_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                107.58(2)
_cell_angle_beta                 101.17(3)
_cell_angle_gamma                89.98(3)
_cell_formula_units_Z            2
_cell_length_a                   8.782(2)
_cell_length_b                   15.600(3)
_cell_length_c                   22.705(6)
_cell_measurement_temperature    293(2)
_cell_volume                     2903.5(12)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.126
_refine_ls_R_factor_obs          0.1425
_refine_ls_wR_factor_obs         0.3963
_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               4061394
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Ti1 Ti 0.7556(3) -0.42373(15) 0.71526(11) 0.0365(6) Uani 1 d . .
Cl1 Cl 0.7028(5) -0.3754(3) 0.6293(2) 0.0606(11) Uani 1 d . .
Cl2 Cl 0.7055(4) -0.2998(2) 0.7909(2) 0.0510(9) Uani 1 d . .
O1 O 0.5929(10) -0.4994(6) 0.7026(4) 0.043(2) Uani 1 d . .
C1 C 0.9622(15) -0.4694(9) 0.7820(7) 0.048(4) Uani 1 d . .
C2 C 1.0198(16) -0.3937(9) 0.7689(8) 0.051(4) Uani 1 d . .
C3 C 1.0208(17) -0.4184(10) 0.7046(9) 0.054(4) Uani 1 d . .
C4 C 0.9546(16) -0.5073(11) 0.6768(8) 0.053(4) Uani 1 d . .
C5 C 0.9191(15) -0.5391(9) 0.7239(7) 0.044(3) Uani 1 d . .
C6 C 1.0963(18) -0.3063(10) 0.8144(9) 0.069(5) Uani 1 d . .
H6A H 1.1124(133) -0.3097(32) 0.8567(11) 0.104 Uiso 1 calc R .
H6B H 1.0308(70) -0.2581(16) 0.8109(43) 0.104 Uiso 1 calc R .
H6C H 1.1947(69) -0.2953(43) 0.8047(38) 0.104 Uiso 1 calc R .
C7 C 1.0902(21) -0.3635(13) 0.6702(11) 0.079(6) Uani 1 d . .
H7A H 1.0291(95) -0.3756(70) 0.6283(23) 0.119 Uiso 1 calc R .
H7B H 1.1949(59) -0.3796(69) 0.6679(59) 0.119 Uiso 1 calc R .
H7C H 1.0907(148) -0.3005(13) 0.6927(36) 0.119 Uiso 1 calc R .
C8 C 0.9331(22) -0.5627(11) 0.6062(8) 0.069(5) Uani 1 d . .
H8A H 0.8418(84) -0.5452(61) 0.5827(12) 0.104 Uiso 1 calc R .
H8B H 0.9216(146) -0.6257(13) 0.6017(10) 0.104 Uiso 1 calc R .
H8C H 1.0224(68) -0.5514(65) 0.5905(17) 0.104 Uiso 1 calc R .
C9 C 0.8537(17) -0.6323(9) 0.7150(8) 0.055(4) Uani 1 d . .
H9A H 0.7995(106) -0.6306(16) 0.7482(29) 0.082 Uiso 1 calc R .
H9B H 0.9369(21) -0.6720(18) 0.7162(51) 0.082 Uiso 1 calc R .
H9C H 0.7829(96) -0.6536(29) 0.6750(23) 0.082 Uiso 1 calc R .
C10 C 0.9609(17) -0.4760(9) 0.8449(7) 0.049(4) Uani 1 d . .
C11 C 1.0217(20) -0.5526(11) 0.8594(8) 0.062(4) Uani 1 d . .
H11 H 1.0523(20) -0.5988(11) 0.8280(8) 0.075 Uiso 1 calc R .
C12 C 1.0364(21) -0.5603(11) 0.9179(8) 0.065(5) Uani 1 d . .
H12 H 1.0785(21) -0.6116(11) 0.9254(8) 0.078 Uiso 1 calc R .
C13 C 0.9926(18) -0.4968(11) 0.9661(8) 0.059(4) Uani 1 d . .
C14 C 0.9252(27) -0.4192(12) 0.9528(9) 0.088(7) Uani 1 d . .
H14 H 0.8886(27) -0.3747(12) 0.9835(9) 0.106 Uiso 1 calc R .
C15 C 0.9165(25) -0.4131(12) 0.8925(8) 0.081(6) Uani 1 d . .
H15 H 0.8771(25) -0.3615(12) 0.8845(8) 0.097 Uiso 1 calc R .
C16 C 0.4912(15) -0.5710(9) 0.6953(7) 0.045(3) Uani 1 d . .
C17 C 0.4512(15) -0.5853(10) 0.7474(8) 0.050(4) Uani 1 d . .
C18 C 0.3435(19) -0.6549(12) 0.7377(10) 0.067(5) Uani 1 d . .
H18 H 0.3175(19) -0.6653(12) 0.7728(10) 0.080 Uiso 1 calc R .
C19 C 0.2754(19) -0.7073(11) 0.6815(11) 0.068(5) Uani 1 d . .
H19 H 0.2010(19) -0.7523(11) 0.6774(11) 0.081 Uiso 1 calc R .
C20 C 0.3161(18) -0.6948(12) 0.6283(11) 0.077(6) Uani 1 d . .
H20 H 0.2708(18) -0.7343(12) 0.5890(11) 0.093 Uiso 1 calc R .
C21 C 0.4254(15) -0.6234(10) 0.6309(7) 0.050(4) Uani 1 d . .
C22 C 0.5210(20) -0.5215(12) 0.8134(7) 0.062(4) Uani 1 d . .
H22 H 0.6252(20) -0.4995(12) 0.8130(7) 0.074 Uiso 1 calc R .
C23 C 0.4221(27) -0.4417(14) 0.8280(10) 0.091(6) Uani 1 d . .
H23A H 0.4210(154) -0.4104(64) 0.7975(46) 0.137 Uiso 1 calc R .
H23B H 0.4645(111) -0.4018(56) 0.8694(32) 0.137 Uiso 1 calc R .
H23C H 0.3179(53) -0.4623(17) 0.8264(75) 0.137 Uiso 1 calc R .
C24 C 0.5345(30) -0.5626(20) 0.8643(12) 0.118(9) Uani 1 d . .
H24A H 0.5797(216) -0.5187(41) 0.9038(17) 0.177 Uiso 1 calc R .
H24B H 0.5994(192) -0.6126(84) 0.8563(49) 0.177 Uiso 1 calc R .
H24C H 0.4331(40) -0.5833(125) 0.8662(64) 0.177 Uiso 1 calc R .
C25 C 0.4675(18) -0.6035(13) 0.5772(8) 0.065(5) Uani 1 d . .
H25 H 0.5678(18) -0.5686(13) 0.5926(8) 0.078 Uiso 1 calc R .
C26 C 0.3508(26) -0.5452(15) 0.5512(10) 0.091(6) Uani 1 d . .
H26A H 0.3753(112) -0.5388(90) 0.5132(42) 0.137 Uiso 1 calc R .
H26B H 0.3555(134) -0.4868(38) 0.5818(31) 0.137 Uiso 1 calc R .
H26C H 0.2479(32) -0.5731(55) 0.5420(71) 0.137 Uiso 1 calc R .
C27 C 0.4890(28) -0.6887(18) 0.5240(13) 0.125(10) Uani 1 d . .
H27A H 0.4225(193) -0.6884(74) 0.4851(23) 0.187 Uiso 1 calc R .
H27B H 0.4623(250) -0.7413(17) 0.5343(49) 0.187 Uiso 1 calc R .
H27C H 0.5954(63) -0.6894(80) 0.5193(74) 0.187 Uiso 1 calc R .
Ti2 Ti 0.9602(3) 0.07623(15) 0.71524(11) 0.0357(6) Uani 1 d . .
Cl3 Cl 0.9256(5) 0.1240(3) 0.6286(2) 0.0590(10) Uani 1 d . .
Cl4 Cl 1.0865(5) 0.2007(2) 0.7912(2) 0.0520(9) Uani 1 d . .
O2 O 1.1080(10) 0.0003(6) 0.7023(4) 0.043(2) Uani 1 d . .
C31 C 0.8217(17) 0.0308(9) 0.7814(8) 0.049(4) Uani 1 d . .
C32 C 0.7458(16) 0.1049(9) 0.7675(8) 0.046(3) Uani 1 d . .
C33 C 0.6840(16) 0.0829(10) 0.7049(9) 0.055(4) Uani 1 d . .
C34 C 0.7214(16) -0.0084(9) 0.6764(8) 0.054(4) Uani 1 d . .
C35 C 0.8036(14) -0.0400(9) 0.7239(7) 0.040(3) Uani 1 d . .
C36 C 0.7204(21) 0.1929(12) 0.8162(10) 0.075(5) Uani 1 d . .
H36A H 0.7783(126) 0.2417(17) 0.8114(42) 0.112 Uiso 1 calc R .
H36B H 0.7551(145) 0.1884(34) 0.8579(10) 0.112 Uiso 1 calc R .
H36C H 0.6117(29) 0.2038(48) 0.8099(41) 0.112 Uiso 1 calc R .
C37 C 0.5827(21) 0.1387(14) 0.6714(11) 0.084(6) Uani 1 d . .
H37A H 0.4766(32) 0.1295(77) 0.6742(61) 0.126 Uiso 1 calc R .
H37B H 0.5911(131) 0.1210(67) 0.6279(18) 0.126 Uiso 1 calc R .
H37C H 0.6159(109) 0.2013(15) 0.6909(43) 0.126 Uiso 1 calc R .
C38 C 0.6716(19) -0.0615(11) 0.6074(7) 0.060(4) Uani 1 d . .
H38A H 0.6871(127) -0.0242(26) 0.5820(8) 0.091 Uiso 1 calc R .
H38B H 0.5635(39) -0.0809(68) 0.5985(14) 0.091 Uiso 1 calc R .
H38C H 0.7324(95) -0.1132(44) 0.5978(14) 0.091 Uiso 1 calc R .
C39 C 0.8619(18) -0.1337(9) 0.7129(8) 0.052(4) Uani 1 d . .
H39A H 0.9020(109) -0.1507(28) 0.6748(26) 0.077 Uiso 1 calc R .
H39B H 0.7777(32) -0.1756(14) 0.7091(49) 0.077 Uiso 1 calc R .
H39C H 0.9429(83) -0.1342(18) 0.7479(23) 0.077 Uiso 1 calc R .
C40 C 0.8845(18) 0.0236(10) 0.8453(7) 0.050(4) Uani 1 d . .
C41 C 0.8368(19) -0.0532(10) 0.8591(8) 0.061(4) Uani 1 d . .
H41 H 0.7745(19) -0.0992(10) 0.8275(8) 0.073 Uiso 1 calc R .
C42 C 0.8819(20) -0.0611(11) 0.9192(8) 0.063(4) Uani 1 d . .
H42 H 0.8483(20) -0.1125(11) 0.9269(8) 0.076 Uiso 1 calc R .
C43 C 0.9732(23) 0.0035(11) 0.9670(8) 0.065(5) Uani 1 d . .
C44 C 1.0257(29) 0.0805(12) 0.9529(8) 0.090(7) Uani 1 d . .
H44 H 1.0921(29) 0.1251(12) 0.9839(8) 0.107 Uiso 1 calc R .
C45 C 0.9774(27) 0.0885(12) 0.8932(9) 0.085(7) Uani 1 d . .
H45 H 1.0095(27) 0.1401(12) 0.8854(9) 0.101 Uiso 1 calc R .
C46 C 1.2046(15) -0.0706(9) 0.6936(7) 0.045(3) Uani 1 d . .
C47 C 1.2956(15) -0.0843(10) 0.7475(8) 0.051(4) Uani 1 d . .
C48 C 1.3943(18) -0.1572(12) 0.7381(10) 0.064(5) Uani 1 d . .
H48 H 1.4532(18) -0.1706(12) 0.7725(10) 0.077 Uiso 1 calc R .
C49 C 1.4023(21) -0.2070(13) 0.6788(11) 0.074(5) Uani 1 d . .
H49 H 1.4737(21) -0.2513(13) 0.6733(11) 0.089 Uiso 1 calc R .
C50 C 1.3121(21) -0.1950(11) 0.6279(10) 0.071(5) Uani 1 d . .
H50 H 1.3174(21) -0.2345(11) 0.5885(10) 0.085 Uiso 1 calc R .
C51 C 1.2051(17) -0.1228(11) 0.6310(8) 0.057(4) Uani 1 d . .
C52 C 1.2942(19) -0.0213(11) 0.8149(9) 0.067(5) Uani 1 d . .
H52 H 1.1892(19) -0.0002(11) 0.8157(9) 0.080 Uiso 1 calc R .
C53 C 1.4051(22) 0.0595(14) 0.8282(12) 0.092(7) Uani 1 d . .
H53A H 1.4085(145) 0.0984(56) 0.8703(28) 0.138 Uiso 1 calc R .
H53B H 1.3699(105) 0.0917(63) 0.7986(48) 0.138 Uiso 1 calc R .
H53C H 1.5071(46) 0.0397(16) 0.8242(77) 0.138 Uiso 1 calc R .
C54 C 1.3362(30) -0.0659(18) 0.8646(11) 0.106(8) Uani 1 d . .
H54A H 1.2641(127) -0.1165(73) 0.8560(47) 0.159 Uiso 1 calc R .
H54B H 1.3321(205) -0.0238(38) 0.9050(15) 0.159 Uiso 1 calc R .
H54C H 1.4395(84) -0.0862(109) 0.8650(58) 0.159 Uiso 1 calc R .
C55 C 1.1101(19) -0.1067(13) 0.5782(8) 0.067(5) Uani 1 d . .
H55 H 1.0249(19) -0.0721(13) 0.5936(8) 0.081 Uiso 1 calc R .
C56 C 1.2021(25) -0.0439(19) 0.5509(11) 0.105(8) Uani 1 d . .
H56A H 1.2223(189) 0.0153(38) 0.5809(39) 0.158 Uiso 1 calc R .
H56B H 1.1404(95) -0.0401(104) 0.5121(46) 0.158 Uiso 1 calc R .
H56C H 1.2988(101) -0.0692(67) 0.5434(82) 0.158 Uiso 1 calc R .
C57 C 1.0339(28) -0.1886(16) 0.5227(11) 0.110(8) Uani 1 d . .
H57A H 1.0325(200) -0.1762(51) 0.4837(12) 0.165 Uiso 1 calc R .
H57B H 0.9293(80) -0.2002(81) 0.5263(51) 0.165 Uiso 1 calc R .
H57C H 1.0924(131) -0.2403(32) 0.5235(53) 0.165 Uiso 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 O1 1.777(9) . ?
Ti1 Cl1 2.265(5) . ?
Ti1 Cl2 2.274(4) . ?
Ti1 C5 2.332(12) . ?
Ti1 C4 2.327(14) . ?
Ti1 C1 2.383(14) . ?
Ti1 C2 2.376(14) . ?
Ti1 C3 2.391(15) . ?
O1 C16 1.38(2) . ?
C1 C5 1.42(2) . ?
C1 C2 1.42(2) . ?
C1 C10 1.47(2) . ?
C2 C3 1.39(2) . ?
C2 C6 1.50(2) . ?
C3 C4 1.41(2) . ?
C3 C7 1.52(2) . ?
C4 C5 1.39(2) . ?
C4 C8 1.55(2) . ?
C5 C9 1.50(2) . ?
C10 C15 1.34(2) . ?
C10 C11 1.41(2) . ?
C11 C12 1.35(2) . ?
C12 C13 1.36(2) . ?
C13 C14 1.43(2) . ?
C13 C13 1.55(3) 2_747 ?
C14 C15 1.39(3) . ?
C16 C17 1.37(2) . ?
C16 C21 1.45(2) . ?
C17 C18 1.38(2) . ?
C17 C22 1.54(2) . ?
C18 C19 1.31(3) . ?
C19 C20 1.39(3) . ?
C20 C21 1.45(2) . ?
C21 C25 1.46(2) . ?
C22 C24 1.47(3) . ?
C22 C23 1.51(2) . ?
C25 C27 1.54(3) . ?
C25 C26 1.52(3) . ?
Ti2 O2 1.764(9) . ?
Ti2 Cl3 2.274(4) . ?
Ti2 Cl4 2.282(4) . ?
Ti2 C34 2.346(14) . ?
Ti2 C35 2.353(13) . ?
Ti2 C31 2.364(15) . ?
Ti2 C32 2.386(13) . ?
Ti2 C33 2.396(14) . ?
O2 C46 1.38(2) . ?
C31 C35 1.41(2) . ?
C31 C32 1.42(2) . ?
C31 C40 1.49(2) . ?
C32 C33 1.36(2) . ?
C32 C36 1.53(2) . ?
C33 C34 1.44(2) . ?
C33 C37 1.50(2) . ?
C34 C35 1.40(2) . ?
C34 C38 1.51(2) . ?
C35 C39 1.51(2) . ?
C40 C45 1.37(2) . ?
C40 C41 1.41(2) . ?
C41 C42 1.39(2) . ?
C42 C43 1.36(2) . ?
C43 C44 1.43(2) . ?
C43 C43 1.52(3) 2_757 ?
C44 C45 1.38(3) . ?
C46 C47 1.40(2) . ?
C46 C51 1.41(2) . ?
C47 C48 1.42(2) . ?
C47 C52 1.55(2) . ?
C48 C49 1.35(3) . ?
C49 C50 1.33(3) . ?
C50 C51 1.46(2) . ?
C51 C55 1.41(3) . ?
C52 C54 1.49(3) . ?
C52 C53 1.51(2) . ?
C55 C57 1.54(3) . ?
C55 C56 1.60(3) . ?
