#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/03/4100321.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_4100321
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja052214s
_journal_year                    2005
_chemical_formula_sum            'C52 H84 F8 Ti4'
_chemical_formula_weight         1052.79
_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                90.7670(11)
_cell_angle_beta                 103.0287(8)
_cell_angle_gamma                92.0666(11)
_cell_formula_units_Z            2
_cell_length_a                   10.6523(2)
_cell_length_b                   14.1425(2)
_cell_length_c                   19.0644(3)
_cell_measurement_temperature    150(1)
_cell_volume                     2795.62(8)
_diffrn_ambient_temperature      150(1)
_exptl_crystal_density_diffrn    1.251
_cod_database_code               4100321
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 0.00499(4) 0.85081(3) -0.04566(2) 0.01732(10) Uani 0.92 1 d P . 1
Ti2 Ti 0.09561(4) 0.94854(3) 0.11201(2) 0.01749(10) Uani 0.92 1 d P . 1
Ti3 Ti 0.45960(4) 0.65750(3) 0.50513(2) 0.01742(10) Uani 0.92 1 d P . 1
Ti4 Ti 0.41853(4) 0.49689(3) 0.37863(2) 0.01742(10) Uani 0.92 1 d P . 1
Ti12 Ti 0.0371(5) 0.8426(4) -0.0034(4) 0.0254(12) Uiso 0.08 1 d P . 2
Ti21 Ti 0.0831(5) 1.0051(4) 0.1215(3) 0.0250(11) Uiso 0.08 1 d P . 2
Ti34 Ti 0.4938(5) 0.6477(4) 0.5466(3) 0.0228(11) Uiso 0.08 1 d P . 2
Ti43 Ti 0.4072(5) 0.5525(4) 0.3888(3) 0.0219(11) Uiso 0.08 1 d P . 2
F1 F -0.15483(15) 0.92583(13) -0.07958(10) 0.0383(4) Uani 0.92 1 d P . 1
F2 F 0.04998(16) 0.96257(13) -0.10170(10) 0.0373(4) Uani 0.92 1 d P . 1
F3 F -0.04294(16) 0.86253(14) 0.05041(9) 0.0380(4) Uani 0.92 1 d P A 1
F4 F 0.16201(15) 0.89892(14) 0.02803(9) 0.0373(4) Uani 0.92 1 d P B 1
F5 F 0.62723(16) 0.61367(14) 0.56450(10) 0.0391(5) Uani 0.92 1 d P . 1
F6 F 0.42088(15) 0.57573(14) 0.58426(9) 0.0386(4) Uani 0.92 1 d P . 1
F7 F 0.53253(16) 0.60896(12) 0.42295(10) 0.0381(4) Uani 0.92 1 d P C 1
F8 F 0.32706(15) 0.56944(13) 0.44240(10) 0.0378(4) Uani 0.92 1 d P D 1
C1 C -0.0799(2) 0.69291(15) -0.06403(13) 0.0201(5) Uani 0.92 1 d P E 1
C2 C 0.0556(2) 0.69183(16) -0.03461(15) 0.0198(5) Uani 0.92 1 d P E 1
C3 C 0.1232(2) 0.73039(16) -0.08441(13) 0.0223(5) Uani 0.92 1 d P E 1
C4 C 0.0284(2) 0.75632(17) -0.14491(13) 0.0237(5) Uani 0.92 1 d P E 1
C5 C -0.0944(2) 0.73378(16) -0.13231(13) 0.0216(5) Uani 0.92 1 d P E 1
C6 C -0.1861(2) 0.64953(16) -0.03117(13) 0.0266(5) Uani 1 1 d . . .
C7 C -0.2214(3) 0.5506(2) -0.06641(17) 0.0412(7) Uani 0.92 1 d P E 1
H7A H -0.1448 0.5123 -0.0571 0.062 Uiso 0.92 1 calc PR E 1
H7B H -0.2532 0.5567 -0.1185 0.062 Uiso 0.92 1 calc PR E 1
H7C H -0.2887 0.5198 -0.0461 0.062 Uiso 0.92 1 calc PR E 1
C8 C -0.1412(3) 0.6380(2) 0.04929(15) 0.0410(7) Uani 0.92 1 d P E 1
H8A H -0.0678 0.5965 0.0591 0.061 Uiso 0.92 1 calc PR E 1
H8B H -0.2118 0.6099 0.0684 0.061 Uiso 0.92 1 calc PR E 1
H8C H -0.1149 0.7000 0.0725 0.061 Uiso 0.92 1 calc PR E 1
C9 C -0.3053(3) 0.7090(2) -0.0484(2) 0.0570(10) Uani 0.92 1 d P E 1
H9A H -0.3744 0.6785 -0.0294 0.086 Uiso 0.92 1 calc PR E 1
H9B H -0.3340 0.7146 -0.1007 0.086 Uiso 0.92 1 calc PR E 1
H9C H -0.2843 0.7722 -0.0262 0.086 Uiso 0.92 1 calc PR E 1
C10 C 0.2690(2) 0.73420(17) -0.07720(14) 0.0297(5) Uani 1 1 d . . .
C11 C 0.2998(3) 0.6524(2) -0.1238(2) 0.0508(9) Uani 0.92 1 d P E 1
H11A H 0.3927 0.6533 -0.1213 0.076 Uiso 0.92 1 calc PR E 1
H11B H 0.2532 0.6596 -0.1739 0.076 Uiso 0.92 1 calc PR E 1
H11C H 0.2729 0.5920 -0.1060 0.076 Uiso 0.92 1 calc PR E 1
C12 C 0.3402(3) 0.7221(2) 0.00042(17) 0.0399(7) Uani 0.92 1 d P E 1
H12A H 0.3166 0.7719 0.0307 0.060 Uiso 0.92 1 calc PR E 1
H12B H 0.4334 0.7265 0.0037 0.060 Uiso 0.92 1 calc PR E 1
H12C H 0.3165 0.6600 0.0169 0.060 Uiso 0.92 1 calc PR E 1
C13 C 0.3143(3) 0.8277(2) -0.1045(2) 0.0465(8) Uani 0.92 1 d P E 1
H13A H 0.2951 0.8802 -0.0751 0.070 Uiso 0.92 1 calc PR E 1
H13B H 0.2693 0.8354 -0.1548 0.070 Uiso 0.92 1 calc PR E 1
H13C H 0.4074 0.8273 -0.1011 0.070 Uiso 0.92 1 calc PR E 1
C14 C 0.0758(2) 0.90845(17) 0.22945(12) 0.0218(5) Uani 0.92 1 d P F 1
C15 C 0.1752(2) 0.98058(18) 0.23476(13) 0.0214(5) Uani 0.92 1 d P F 1
C16 C 0.2801(2) 0.94458(17) 0.20855(12) 0.0216(5) Uani 0.92 1 d P F 1
C17 C 0.2439(2) 0.84987(17) 0.18628(13) 0.0238(5) Uani 0.92 1 d P F 1
C18 C 0.1206(2) 0.82811(17) 0.19888(13) 0.0240(5) Uani 0.92 1 d P F 1
C19 C -0.0467(2) 0.91337(17) 0.25742(13) 0.0295(5) Uani 1 1 d . . .
C20 C -0.0192(3) 0.8715(3) 0.33292(17) 0.0577(9) Uani 1 1 d . F 1
H20A H 0.0065 0.8059 0.3302 0.087 Uiso 1 1 calc R F 1
H20B H -0.0972 0.8728 0.3521 0.087 Uiso 1 1 calc R F 1
H20C H 0.0505 0.9089 0.3648 0.087 Uiso 1 1 calc R F 1
C21 C -0.0845(3) 1.0157(2) 0.26473(17) 0.0382(7) Uani 0.92 1 d P F 1
H21A H -0.0158 1.0504 0.2994 0.057 Uiso 0.92 1 calc PR F 1
H21B H -0.1647 1.0165 0.2817 0.057 Uiso 0.92 1 calc PR F 1
H21C H -0.0973 1.0459 0.2178 0.057 Uiso 0.92 1 calc PR F 1
C22 C -0.1580(3) 0.8587(2) 0.20763(18) 0.0472(8) Uani 0.92 1 d P F 1
H22A H -0.1744 0.8864 0.1597 0.071 Uiso 0.92 1 calc PR F 1
H22B H -0.2355 0.8620 0.2270 0.071 Uiso 0.92 1 calc PR F 1
H22C H -0.1359 0.7924 0.2040 0.071 Uiso 0.92 1 calc PR F 1
C23 C 0.4104(2) 0.99449(17) 0.21203(13) 0.0269(5) Uani 1 1 d . . .
C24 C 0.4656(3) 0.9618(2) 0.14848(16) 0.0461(7) Uani 1 1 d . F 1
H24A H 0.4722 0.8929 0.1491 0.069 Uiso 1 1 calc R F 1
H24B H 0.5514 0.9918 0.1525 0.069 Uiso 1 1 calc R F 1
H24C H 0.4085 0.9799 0.1032 0.069 Uiso 1 1 calc R F 1
C25 C 0.5008(2) 0.9685(2) 0.28318(15) 0.0416(7) Uani 1 1 d . F 1
H25A H 0.4660 0.9906 0.3236 0.062 Uiso 1 1 calc R F 1
H25B H 0.5863 0.9986 0.2864 0.062 Uiso 1 1 calc R F 1
H25C H 0.5080 0.8996 0.2850 0.062 Uiso 1 1 calc R F 1
C26 C 0.4019(3) 1.10192(18) 0.21092(15) 0.0392(6) Uani 1 1 d . F 1
H26A H 0.3430 1.1201 0.1663 0.059 Uiso 1 1 calc R F 1
H26B H 0.4877 1.1311 0.2134 0.059 Uiso 1 1 calc R F 1
H26C H 0.3695 1.1236 0.2523 0.059 Uiso 1 1 calc R F 1
C27 C 0.5370(2) 0.81666(15) 0.51598(13) 0.0214(5) Uani 0.92 1 d P G 1
C28 C 0.4645(2) 0.79960(16) 0.56917(15) 0.0212(5) Uani 0.92 1 d P G 1
C29 C 0.3325(2) 0.77927(16) 0.53516(13) 0.0209(5) Uani 0.92 1 d P G 1
C30 C 0.3249(2) 0.78337(16) 0.46011(13) 0.0223(5) Uani 0.92 1 d P G 1
C31 C 0.4481(2) 0.80631(16) 0.44890(14) 0.0226(5) Uani 0.92 1 d P G 1
C32 C 0.6781(2) 0.85028(16) 0.52857(13) 0.0281(5) Uani 1 1 d . . .
C33 C 0.6813(4) 0.9585(2) 0.5247(3) 0.0649(13) Uani 0.92 1 d P G 1
H33A H 0.6418 0.9849 0.5620 0.097 Uiso 0.92 1 calc PR G 1
H33B H 0.6331 0.9773 0.4772 0.097 Uiso 0.92 1 calc PR G 1
H33C H 0.7709 0.9826 0.5324 0.097 Uiso 0.92 1 calc PR G 1
C34 C 0.7540(3) 0.8227(2) 0.60216(16) 0.0409(7) Uani 0.92 1 d P G 1
H34A H 0.7168 0.8512 0.6396 0.061 Uiso 0.92 1 calc PR G 1
H34B H 0.8440 0.8453 0.6086 0.061 Uiso 0.92 1 calc PR G 1
H34C H 0.7504 0.7536 0.6059 0.061 Uiso 0.92 1 calc PR G 1
C35 C 0.7407(3) 0.8084(3) 0.47081(18) 0.0562(10) Uani 0.92 1 d P G 1
H35A H 0.8312 0.8307 0.4798 0.084 Uiso 0.92 1 calc PR G 1
H35B H 0.6950 0.8287 0.4232 0.084 Uiso 0.92 1 calc PR G 1
H35C H 0.7358 0.7392 0.4725 0.084 Uiso 0.92 1 calc PR G 1
C36 C 0.2195(2) 0.76500(16) 0.57129(13) 0.0277(5) Uani 1 1 d . . .
C37 C 0.1469(3) 0.8582(2) 0.56418(17) 0.0382(7) Uani 0.92 1 d P G 1
H37A H 0.0745 0.8522 0.5880 0.057 Uiso 0.92 1 calc PR G 1
H37B H 0.1141 0.8713 0.5131 0.057 Uiso 0.92 1 calc PR G 1
H37C H 0.2059 0.9103 0.5870 0.057 Uiso 0.92 1 calc PR G 1
C38 C 0.1257(3) 0.6858(2) 0.53352(17) 0.0400(7) Uani 0.92 1 d P G 1
H38A H 0.1690 0.6254 0.5391 0.060 Uiso 0.92 1 calc PR G 1
H38B H 0.0977 0.6994 0.4822 0.060 Uiso 0.92 1 calc PR G 1
H38C H 0.0506 0.6818 0.5551 0.060 Uiso 0.92 1 calc PR G 1
C39 C 0.2650(3) 0.7439(2) 0.65077(15) 0.0382(7) Uani 0.92 1 d P G 1
H39A H 0.3140 0.6861 0.6560 0.057 Uiso 0.92 1 calc PR G 1
H39B H 0.1901 0.7351 0.6722 0.057 Uiso 0.92 1 calc PR G 1
H39C H 0.3202 0.7969 0.6753 0.057 Uiso 0.92 1 calc PR G 1
C40 C 0.4421(2) 0.53568(17) 0.26155(12) 0.0207(5) Uani 0.92 1 d P H 1
C41 C 0.3256(2) 0.57324(17) 0.27281(12) 0.0202(5) Uani 0.92 1 d P H 1
C42 C 0.2373(2) 0.49800(17) 0.28024(12) 0.0211(5) Uani 0.92 1 d P H 1
C43 C 0.3014(2) 0.41332(17) 0.27447(12) 0.0233(5) Uani 0.92 1 d P H 1
C44 C 0.4256(2) 0.43652(17) 0.26316(12) 0.0234(5) Uani 0.92 1 d P H 1
C45 C 0.5556(2) 0.59142(17) 0.24483(13) 0.0288(5) Uani 1 1 d . . .
C46 C 0.5417(3) 0.5867(3) 0.16285(16) 0.0463(8) Uani 0.92 1 d P H 1
H46A H 0.5395 0.5205 0.1467 0.069 Uiso 0.92 1 calc PR H 1
H46B H 0.6152 0.6209 0.1505 0.069 Uiso 0.92 1 calc PR H 1
H46C H 0.4615 0.6158 0.1390 0.069 Uiso 0.92 1 calc PR H 1
C47 C 0.5588(3) 0.6947(2) 0.26902(17) 0.0393(7) Uani 0.92 1 d P H 1
H47A H 0.4793 0.7239 0.2442 0.059 Uiso 0.92 1 calc PR H 1
H47B H 0.6332 0.7284 0.2573 0.059 Uiso 0.92 1 calc PR H 1
H47C H 0.5660 0.6984 0.3211 0.059 Uiso 0.92 1 calc PR H 1
C48 C 0.6837(3) 0.5477(2) 0.28122(18) 0.0454(8) Uani 0.92 1 d P H 1
H48A H 0.6932 0.5493 0.3336 0.068 Uiso 0.92 1 calc PR H 1
H48B H 0.7556 0.5841 0.2690 0.068 Uiso 0.92 1 calc PR H 1
H48C H 0.6839 0.4820 0.2643 0.068 Uiso 0.92 1 calc PR H 1
C49 C 0.0974(2) 0.50698(17) 0.28480(13) 0.0272(5) Uani 1 1 d . H 1
C50 C 0.0161(2) 0.5067(2) 0.20706(14) 0.0409(7) Uani 1 1 d . H 1
H50A H 0.0471 0.5585 0.1809 0.061 Uiso 1 1 calc R H 1
H50B H -0.0745 0.5153 0.2077 0.061 Uiso 1 1 calc R H 1
H50C H 0.0240 0.4462 0.1831 0.061 Uiso 1 1 calc R H 1
C51 C 0.0771(3) 0.6004(2) 0.32093(16) 0.0430(7) Uani 1 1 d . H 1
H51A H 0.1300 0.6036 0.3702 0.064 Uiso 1 1 calc R H 1
H51B H -0.0141 0.6044 0.3222 0.064 Uiso 1 1 calc R H 1
H51C H 0.1022 0.6532 0.2936 0.064 Uiso 1 1 calc R H 1
C52 C 0.0537(3) 0.4246(2) 0.3245(2) 0.0591(9) Uani 1 1 d . H 1
H52A H 0.0621 0.3653 0.2992 0.089 Uiso 1 1 calc R H 1
H52B H -0.0367 0.4314 0.3265 0.089 Uiso 1 1 calc R H 1
H52C H 0.1072 0.4238 0.3736 0.089 Uiso 1 1 calc R H 1
H2 H 0.099(2) 0.6699(16) 0.0126(13) 0.013(6) Uiso 0.92 1 d P I 1
H4 H 0.042(2) 0.7873(18) -0.1855(14) 0.023(7) Uiso 0.92 1 d P J 1
H5 H -0.173(3) 0.7469(17) -0.1624(14) 0.019(6) Uiso 0.92 1 d P K 1
H15 H 0.171(2) 1.0417(19) 0.2527(13) 0.019(6) Uiso 0.92 1 d P L 1
H17 H 0.293(3) 0.8121(19) 0.1623(14) 0.026(7) Uiso 0.92 1 d P M 1
H18 H 0.070(3) 0.770(2) 0.1823(15) 0.030(7) Uiso 0.92 1 d P N 1
H28 H 0.499(2) 0.8009(18) 0.6188(15) 0.022(7) Uiso 0.92 1 d P O 1
H30 H 0.248(3) 0.7691(19) 0.4212(15) 0.030(7) Uiso 0.92 1 d P P 1
H31 H 0.465(3) 0.8074(19) 0.4051(16) 0.030(8) Uiso 0.92 1 d P Q 1
H41 H 0.310(2) 0.6386(19) 0.2753(13) 0.021(6) Uiso 0.92 1 d P R 1
H43 H 0.264(3) 0.350(2) 0.2823(15) 0.031(7) Uiso 0.92 1 d P S 1
H44 H 0.493(3) 0.3907(19) 0.2616(14) 0.026(7) Uiso 0.92 1 d P T 1
C1' C -0.0390(16) 0.6820(18) -0.0136(13) 0.043(8) Uiso 0.08 1 d PG E 2
C2' C 0.032(2) 0.698(2) -0.0676(9) 0.031(9) Uiso 0.08 1 d PG E 2
H2' H -0.0025 0.6938 -0.1182 0.037 Uiso 0.08 1 calc PR E 2
C3' C 0.162(2) 0.720(2) -0.0328(12) 0.058(11) Uiso 0.08 1 d PG E 2
C4' C 0.1719(16) 0.7185(16) 0.0427(11) 0.026(6) Uiso 0.08 1 d PG E 2
H4' H 0.2483 0.7309 0.0789 0.031 Uiso 0.08 1 calc PR E 2
C5' C 0.048(2) 0.6948(17) 0.0546(10) 0.031(7) Uiso 0.08 1 d PG E 2
H5' H 0.0265 0.6887 0.1001 0.038 Uiso 0.08 1 calc PR E 2
C7' C -0.182(4) 0.536(3) -0.022(3) 0.054(10) Uiso 0.08 1 d P E 2
H7'1 H -0.2689 0.5100 -0.0238 0.081 Uiso 0.08 1 calc PR E 2
H7'2 H -0.1252 0.5220 0.0245 0.081 Uiso 0.08 1 calc PR E 2
H7'3 H -0.1484 0.5079 -0.0609 0.081 Uiso 0.08 1 calc PR E 2
C8' C -0.242(5) 0.705(3) 0.035(2) 0.064(11) Uiso 0.08 1 d P E 2
H8'1 H -0.2729 0.7673 0.0179 0.096 Uiso 0.08 1 calc PR E 2
H8'2 H -0.1719 0.7138 0.0778 0.096 Uiso 0.08 1 calc PR E 2
H8'3 H -0.3127 0.6670 0.0462 0.096 Uiso 0.08 1 calc PR E 2
C9' C -0.262(4) 0.676(3) -0.093(2) 0.058(11) Uiso 0.08 1 d P E 2
H9'1 H -0.3205 0.6228 -0.1139 0.087 Uiso 0.08 1 calc PR E 2
H9'2 H -0.2090 0.6952 -0.1263 0.087 Uiso 0.08 1 calc PR E 2
H9'3 H -0.3127 0.7292 -0.0832 0.087 Uiso 0.08 1 calc PR E 2
C11' C 0.338(4) 0.636(3) -0.065(2) 0.044(8) Uiso 0.08 1 d P E 2
H11D H 0.2729 0.5836 -0.0752 0.065 Uiso 0.08 1 calc PR E 2
H11E H 0.3868 0.6326 -0.0150 0.065 Uiso 0.08 1 calc PR E 2
H11F H 0.3972 0.6300 -0.0974 0.065 Uiso 0.08 1 calc PR E 2
C12' C 0.377(4) 0.807(3) -0.032(2) 0.046(9) Uiso 0.08 1 d P E 2
H12D H 0.4378 0.8261 -0.0607 0.069 Uiso 0.08 1 calc PR E 2
H12E H 0.4225 0.7768 0.0121 0.069 Uiso 0.08 1 calc PR E 2
H12F H 0.3349 0.8633 -0.0183 0.069 Uiso 0.08 1 calc PR E 2
C13' C 0.227(4) 0.753(3) -0.153(2) 0.054(10) Uiso 0.08 1 d P E 2
H13D H 0.2580 0.8168 -0.1620 0.081 Uiso 0.08 1 calc PR E 2
H13E H 0.1330 0.7487 -0.1667 0.081 Uiso 0.08 1 calc PR E 2
H13F H 0.2628 0.7065 -0.1807 0.081 Uiso 0.08 1 calc PR E 2
C14' C 0.063(2) 0.9660(17) 0.2375(17) 0.049(10) Uiso 0.08 1 d PG F 2
C15' C 0.180(3) 0.9282(14) 0.2285(19) 0.070(15) Uiso 0.08 1 d PG F 2
H15' H 0.1981 0.8629 0.2280 0.084 Uiso 0.08 1 calc PR F 2
C16' C 0.265(2) 1.005(2) 0.2201(17) 0.047(9) Uiso 0.08 1 d PG F 2
C17' C 0.200(2) 1.0901(15) 0.2240(15) 0.044(8) Uiso 0.08 1 d PG F 2
H17' H 0.2339 1.1523 0.2201 0.053 Uiso 0.08 1 calc PR F 2
C18' C 0.075(2) 1.0661(17) 0.2347(15) 0.039(8) Uiso 0.08 1 d PG F 2
H18' H 0.0110 1.1095 0.2393 0.047 Uiso 0.08 1 calc PR F 2
C21' C -0.175(7) 0.968(5) 0.221(4) 0.12(2) Uiso 0.08 1 d P F 2
H21D H -0.1919 1.0151 0.2553 0.183 Uiso 0.08 1 calc PR F 2
H21E H -0.2480 0.9219 0.2087 0.183 Uiso 0.08 1 calc PR F 2
H21F H -0.1622 0.9988 0.1775 0.183 Uiso 0.08 1 calc PR F 2
C22' C -0.048(5) 0.804(3) 0.240(3) 0.076(14) Uiso 0.08 1 d P F 2
H22D H -0.0071 0.7937 0.1995 0.114 Uiso 0.08 1 calc PR F 2
H22E H -0.1370 0.7786 0.2276 0.114 Uiso 0.08 1 calc PR F 2
H22F H 0.0001 0.7718 0.2825 0.114 Uiso 0.08 1 calc PR F 2
C27' C 0.576(2) 0.8066(18) 0.5645(13) 0.041(8) Uiso 0.08 1 d PG G 2
C28' C 0.442(2) 0.810(2) 0.5333(11) 0.045(11) Uiso 0.08 1 d PG G 2
H28' H 0.4041 0.8347 0.4877 0.054 Uiso 0.08 1 calc PR G 2
C29' C 0.3738(16) 0.769(2) 0.5823(14) 0.049(9) Uiso 0.08 1 d PG G 2
C30' C 0.466(2) 0.7407(16) 0.6437(11) 0.032(7) Uiso 0.08 1 d PG G 2
H30' H 0.4472 0.7114 0.6850 0.038 Uiso 0.08 1 calc PR G 2
C31' C 0.5907(17) 0.7639(16) 0.6327(11) 0.031(7) Uiso 0.08 1 d PG G 2
H31' H 0.6702 0.7529 0.6653 0.037 Uiso 0.08 1 calc PR G 2
C33' C 0.718(4) 0.955(3) 0.562(2) 0.037(9) Uiso 0.08 1 d P G 2
H33D H 0.7137 0.9565 0.6127 0.055 Uiso 0.08 1 calc PR G 2
H33E H 0.6591 1.0003 0.5354 0.055 Uiso 0.08 1 calc PR G 2
H33F H 0.8065 0.9717 0.5582 0.055 Uiso 0.08 1 calc PR G 2
C34' C 0.800(5) 0.784(3) 0.542(3) 0.072(13) Uiso 0.08 1 d P G 2
H34D H 0.7936 0.7393 0.5799 0.108 Uiso 0.08 1 calc PR G 2
H34E H 0.8793 0.8236 0.5571 0.108 Uiso 0.08 1 calc PR G 2
H34F H 0.8013 0.7494 0.4975 0.108 Uiso 0.08 1 calc PR G 2
C35' C 0.636(4) 0.870(3) 0.4461(19) 0.045(9) Uiso 0.08 1 d P G 2
H35D H 0.6328 0.8108 0.4185 0.068 Uiso 0.08 1 calc PR G 2
H35E H 0.6975 0.9152 0.4325 0.068 Uiso 0.08 1 calc PR G 2
H35F H 0.5498 0.8967 0.4356 0.068 Uiso 0.08 1 calc PR G 2
C37' C 0.190(4) 0.846(3) 0.624(2) 0.060(11) Uiso 0.08 1 d P G 2
H37D H 0.2195 0.9072 0.6090 0.089 Uiso 0.08 1 calc PR G 2
H37E H 0.2357 0.8335 0.6731 0.089 Uiso 0.08 1 calc PR G 2
H37F H 0.0972 0.8457 0.6208 0.089 Uiso 0.08 1 calc PR G 2
C38' C 0.151(4) 0.772(3) 0.496(2) 0.049(9) Uiso 0.08 1 d P G 2
H38D H 0.1647 0.7157 0.4692 0.074 Uiso 0.08 1 calc PR G 2
H38E H 0.1838 0.8285 0.4755 0.074 Uiso 0.08 1 calc PR G 2
H38F H 0.0587 0.7776 0.4938 0.074 Uiso 0.08 1 calc PR G 2
C39' C 0.181(5) 0.667(3) 0.599(3) 0.072(13) Uiso 0.08 1 d P G 2
H39D H 0.1086 0.6749 0.6224 0.108 Uiso 0.08 1 calc PR G 2
H39E H 0.2547 0.6438 0.6341 0.108 Uiso 0.08 1 calc PR G 2
H39F H 0.1556 0.6223 0.5585 0.108 Uiso 0.08 1 calc PR G 2
C40' C 0.4285(18) 0.5947(16) 0.2719(13) 0.029(7) Uiso 0.08 1 d PG H 2
C41' C 0.334(2) 0.5200(13) 0.2651(14) 0.046(9) Uiso 0.08 1 d PG H 2
H41' H 0.3390 0.4583 0.2460 0.055 Uiso 0.08 1 calc PR H 2
C42' C 0.2290(19) 0.5537(15) 0.2919(14) 0.039(8) Uiso 0.08 1 d PG H 2
C43' C 0.2593(19) 0.6493(15) 0.3152(12) 0.031(7) Uiso 0.08 1 d PG H 2
H43' H 0.2064 0.6893 0.3354 0.037 Uiso 0.08 1 calc PR H 2
C44' C 0.3826(19) 0.6746(13) 0.3029(13) 0.032(7) Uiso 0.08 1 d PG H 2
H44' H 0.4267 0.7345 0.3135 0.038 Uiso 0.08 1 calc PR H 2
C46' C 0.524(4) 0.643(3) 0.170(2) 0.047(10) Uiso 0.08 1 d P H 2
H46D H 0.6009 0.6463 0.1499 0.071 Uiso 0.08 1 calc PR H 2
H46E H 0.4977 0.7078 0.1775 0.071 Uiso 0.08 1 calc PR H 2
H46F H 0.4538 0.6084 0.1366 0.071 Uiso 0.08 1 calc PR H 2
C47' C 0.663(4) 0.647(3) 0.301(2) 0.060(11) Uiso 0.08 1 d P H 2
H47D H 0.6491 0.6366 0.3498 0.090 Uiso 0.08 1 calc PR H 2
H47E H 0.6585 0.7151 0.2914 0.090 Uiso 0.08 1 calc PR H 2
H47F H 0.7476 0.6254 0.2983 0.090 Uiso 0.08 1 calc PR H 2
C48' C 0.583(4) 0.492(3) 0.232(2) 0.045(8) Uiso 0.08 1 d P H 2
H48D H 0.5784 0.4552 0.2743 0.068 Uiso 0.08 1 calc PR H 2
H48E H 0.6698 0.4893 0.2227 0.068 Uiso 0.08 1 calc PR H 2
H48F H 0.5196 0.4664 0.1900 0.068 Uiso 0.08 1 calc PR H 2
F1' F -0.134(2) 0.8880(16) -0.0641(12) 0.037(6) Uiso 0.08 1 d P . 2
F2' F 0.075(2) 0.9267(17) -0.0860(13) 0.041(6) Uiso 0.08 1 d P . 2
F3' F -0.037(3) 0.8968(18) 0.0747(14) 0.051(7) Uiso 0.08 1 d P U 2
F4' F 0.173(2) 0.9291(18) 0.0565(15) 0.051(7) Uiso 0.08 1 d P V 2
F5' F 0.556(2) 0.4635(15) 0.3996(12) 0.035(5) Uiso 0.08 1 d P . 2
F6' F 0.349(2) 0.4219(16) 0.4189(12) 0.036(6) Uiso 0.08 1 d P . 2
F7' F 0.544(2) 0.6392(16) 0.4517(13) 0.040(6) Uiso 0.08 1 d P W 2
F8' F 0.338(2) 0.5987(18) 0.4708(14) 0.050(7) Uiso 0.08 1 d P X 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
Ti1 F3 2.0154(18) . ?
Ti1 F4 2.0166(17) . ?
Ti1 F2 2.0226(18) . ?
Ti1 F1 2.0234(18) . ?
Ti1 C2 2.332(2) . ?
Ti1 C3 2.361(2) . ?
Ti1 C4 2.366(2) . ?
Ti1 C5 2.367(2) . ?
Ti1 C1 2.370(2) . ?
Ti1 Ti2 3.2189(6) . ?
Ti1 Ti2 3.2411(6) 2_575 ?
Ti2 F2 2.0085(18) 2_575 ?
Ti2 F1 2.0153(18) 2_575 ?
Ti2 F4 2.0180(18) . ?
Ti2 F3 2.0219(17) . ?
Ti2 C15 2.335(2) . ?
Ti2 C14 2.370(2) . ?
Ti2 C18 2.371(2) . ?
Ti2 C16 2.374(2) . ?
Ti2 C17 2.377(2) . ?
Ti2 Ti1 3.2412(6) 2_575 ?
Ti3 F5 2.0102(18) . ?
Ti3 F8 2.0116(18) . ?
Ti3 F6 2.0189(17) . ?
Ti3 F7 2.0218(18) . ?
Ti3 C28 2.330(2) . ?
Ti3 C27 2.359(2) . ?
Ti3 C31 2.369(2) . ?
Ti3 C29 2.370(2) . ?
Ti3 C30 2.374(2) . ?
Ti3 Ti4 3.2249(6) 2_666 ?
Ti3 Ti4 3.2362(6) . ?
Ti4 F8 2.0133(18) . ?
Ti4 F7 2.0158(17) . ?
Ti4 F6 2.0204(18) 2_666 ?
Ti4 F5 2.0215(18) 2_666 ?
Ti4 C41 2.335(2) . ?
Ti4 C44 2.369(2) . ?
Ti4 C43 2.369(2) . ?
Ti4 C42 2.370(2) . ?
Ti4 C40 2.371(2) . ?
Ti4 Ti3 3.2248(6) 2_666 ?
Ti12 F3' 1.99(3) . ?
Ti12 F4' 2.00(3) . ?
Ti12 F1' 2.06(2) . ?
Ti12 F2' 2.09(2) . ?
Ti12 C3' 2.36(3) . ?
Ti12 C4' 2.36(2) . ?
Ti12 C2' 2.37(3) . ?
Ti12 C5' 2.37(2) . ?
Ti12 C1' 2.38(2) . ?
Ti12 Ti21 3.220(8) 2_575 ?
Ti12 Ti21 3.230(8) . ?
Ti21 F2' 1.96(2) 2_575 ?
Ti21 F1' 2.01(2) 2_575 ?
Ti21 F3' 2.02(3) . ?
Ti21 F4' 2.05(3) . ?
Ti21 C18' 2.34(3) . ?
Ti21 C14' 2.34(3) . ?
Ti21 C17' 2.36(3) . ?
Ti21 C15' 2.37(3) . ?
Ti21 C16' 2.37(3) . ?
Ti21 Ti12 3.220(8) 2_575 ?
Ti34 F6' 1.96(2) 2_666 ?
Ti34 F7' 2.00(2) . ?
Ti34 F5' 2.01(2) 2_666 ?
Ti34 F8' 2.03(3) . ?
Ti34 C30' 2.34(2) . ?
Ti34 C31' 2.35(2) . ?
Ti34 C29' 2.36(3) . ?
Ti34 C27' 2.37(3) . ?
Ti34 C28' 2.38(3) . ?
Ti34 Ti43 3.204(8) . ?
Ti34 Ti43 3.220(8) 2_666 ?
Ti43 F8' 1.99(3) . ?
Ti43 F7' 2.02(2) . ?
Ti43 F5' 2.03(2) . ?
Ti43 F6' 2.06(2) . ?
Ti43 C42' 2.33(3) . ?
Ti43 C41' 2.35(3) . ?
Ti43 C43' 2.35(2) . ?
Ti43 C40' 2.37(2) . ?
Ti43 C44' 2.38(2) . ?
Ti43 Ti34 3.220(8) 2_666 ?
F1 Ti2 2.0152(18) 2_575 ?
F2 Ti2 2.0085(18) 2_575 ?
F5 Ti4 2.0216(18) 2_666 ?
F6 Ti4 2.0204(17) 2_666 ?
C1 C5 1.410(3) . ?
C1 C2 1.427(3) . ?
C1 C6 1.527(3) . ?
C2 C3 1.418(3) . ?
C2 H2 0.97(2) . ?
C3 C4 1.413(3) . ?
C3 C10 1.527(3) . ?
C4 C5 1.409(4) . ?
C4 H4 0.93(3) . ?
C5 H5 0.93(3) . ?
C6 C9' 1.33(4) . ?
C6 C8 1.513(4) . ?
C6 C9 1.524(4) . ?
C6 C7 1.541(4) . ?
C6 C1' 1.577(16) . ?
C6 C7' 1.62(4) . ?
C6 C8' 1.70(4) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C13' 1.44(4) . ?
C10 C12 1.518(4) . ?
C10 C13 1.528(4) . ?
C10 C11 1.539(4) . ?
C10 C3' 1.575(16) . ?
C10 C11' 1.60(4) . ?
C10 C12' 1.60(4) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C18 1.416(3) . ?
C14 C15 1.429(3) . ?
C14 C19 1.520(3) . ?
C15 C16 1.429(3) . ?
C15 H15 0.93(3) . ?
C16 C17 1.413(3) . ?
C16 C23 1.521(3) . ?
C17 C18 1.412(4) . ?
C17 H17 0.94(3) . ?
C18 H18 0.98(3) . ?
C19 C14' 1.48(2) . ?
C19 C22 1.521(4) . ?
C19 C21 1.529(4) . ?
C19 C20 1.534(4) . ?
C19 C22' 1.58(5) . ?
C19 C21' 1.61(7) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C26 1.525(3) . ?
C23 C24 1.534(4) . ?
C23 C25 1.534(3) . ?
C23 C16' 1.607(19) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C31 1.412(4) . ?
C27 C28 1.424(3) . ?
C27 C32 1.525(3) . ?
C28 C29 1.427(3) . ?
C28 H28 0.93(3) . ?
C29 C30 1.417(3) . ?
C29 C36 1.524(3) . ?
C30 C31 1.404(4) . ?
C30 H30 0.98(3) . ?
C31 H31 0.89(3) . ?
C32 C34 1.517(4) . ?
C32 C27' 1.529(17) . ?
C32 C35 1.533(4) . ?
C32 C33 1.533(4) . ?
C32 C35' 1.57(4) . ?
C32 C34' 1.60(5) . ?
C32 C33' 1.61(4) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 C38' 1.46(4) . ?
C36 C39 1.520(4) . ?
C36 C38 1.532(4) . ?
C36 C37 1.545(3) . ?
C36 C39' 1.56(5) . ?
C36 C37' 1.59(4) . ?
C36 C29' 1.608(17) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 C44 1.409(3) . ?
C40 C41 1.425(3) . ?
C40 C45 1.516(3) . ?
C41 C42 1.425(3) . ?
C41 H41 0.95(3) . ?
C42 C43 1.415(3) . ?
C42 C49 1.522(3) . ?
C43 C44 1.416(4) . ?
C43 H43 0.99(3) . ?
C44 H44 0.99(3) . ?
C45 C48' 1.47(4) . ?
C45 C47 1.523(4) . ?
C45 C46 1.537(4) . ?
C45 C48 1.540(4) . ?
C45 C40' 1.556(16) . ?
C45 C47' 1.56(4) . ?
C45 C46' 1.59(4) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 C52 1.513(4) . ?
C49 C51 1.527(4) . ?
C49 C50 1.538(3) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C1' C2' 1.4200 . ?
C1' C5' 1.4200 . ?
C1' H2 1.45(3) . ?
C2' C3' 1.4200 . ?
C2' H2' 0.9500 . ?
C3' C4' 1.4200 . ?
C3' H2 1.40(3) . ?
C4' C5' 1.4200 . ?
C4' H2 1.08(3) . ?
C4' H4' 0.9500 . ?
C5' H2 1.12(3) . ?
C5' H5' 0.9500 . ?
C7' H7'1 0.9800 . ?
C7' H7'2 0.9800 . ?
C7' H7'3 0.9800 . ?
C8' H8'1 0.9800 . ?
C8' H8'2 0.9800 . ?
C8' H8'3 0.9800 . ?
C9' H9'1 0.9800 . ?
C9' H9'2 0.9800 . ?
C9' H9'3 0.9800 . ?
C11' H11D 0.9800 . ?
C11' H11E 0.9800 . ?
C11' H11F 0.9800 . ?
C12' H12D 0.9800 . ?
C12' H12E 0.9800 . ?
C12' H12F 0.9800 . ?
C13' H13D 0.9800 . ?
C13' H13E 0.9800 . ?
C13' H13F 0.9800 . ?
C14' C18' 1.4200 . ?
C14' C15' 1.4200 . ?
C14' H15 1.52(3) . ?
C15' C16' 1.4200 . ?
C15' H15' 0.9500 . ?
C16' C17' 1.4200 . ?
C16' H15 1.40(3) . ?
C17' C18' 1.4200 . ?
C17' H15 0.97(3) . ?
C17' H17' 0.9500 . ?
C18' H15 1.07(3) . ?
C18' H18' 0.9500 . ?
C21' H21D 0.9800 . ?
C21' H21E 0.9800 . ?
C21' H21F 0.9800 . ?
C22' H22D 0.9800 . ?
C22' H22E 0.9800 . ?
C22' H22F 0.9800 . ?
C27' C28' 1.4200 . ?
C27' C31' 1.4200 . ?
C27' H28 1.46(3) . ?
C28' C29' 1.4200 . ?
C28' H28' 0.9500 . ?
C29' C30' 1.4200 . ?
C29' H28 1.41(3) . ?
C30' C31' 1.4200 . ?
C30' H28 1.07(3) . ?
C30' H30' 0.9500 . ?
C31' H28 1.11(3) . ?
C31' H31' 0.9500 . ?
C33' H33D 0.9800 . ?
C33' H33E 0.9800 . ?
C33' H33F 0.9800 . ?
C34' H34D 0.9800 . ?
C34' H34E 0.9800 . ?
C34' H34F 0.9800 . ?
C35' H35D 0.9800 . ?
C35' H35E 0.9800 . ?
C35' H35F 0.9800 . ?
C37' H37D 0.9800 . ?
C37' H37E 0.9800 . ?
C37' H37F 0.9800 . ?
C38' H38D 0.9800 . ?
C38' H38E 0.9800 . ?
C38' H38F 0.9800 . ?
C39' H39D 0.9800 . ?
C39' H39E 0.9800 . ?
C39' H39F 0.9800 . ?
C40' C44' 1.4200 . ?
C40' C41' 1.4200 . ?
C40' H41 1.44(3) . ?
C41' C42' 1.4200 . ?
C41' H41' 0.9500 . ?
C42' C43' 1.4200 . ?
C42' H41 1.53(3) . ?
C43' C44' 1.4200 . ?
C43' H41 1.04(3) . ?
C43' H43' 0.9500 . ?
C44' H41 0.96(3) . ?
C44' H44' 0.9500 . ?
C46' H46D 0.9800 . ?
C46' H46E 0.9800 . ?
C46' H46F 0.9800 . ?
C47' H47D 0.9800 . ?
C47' H47E 0.9800 . ?
C47' H47F 0.9800 . ?
C48' H48D 0.9800 . ?
C48' H48E 0.9800 . ?
C48' H48F 0.9800 . ?
F1' Ti21 2.01(2) 2_575 ?
F2' Ti21 1.96(2) 2_575 ?
F5' Ti34 2.01(2) 2_666 ?
F6' Ti34 1.96(2) 2_666 ?
