#------------------------------------------------------------------------------
#$Date: 2016-03-23 15:33:12 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179334 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/31/4323188.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_4323188
loop_
_publ_author_name
'David L. Clark'
'Damon R. Click'
'Steven K. Grumbine'
'Brian L. Scott'
'John G. Watkin'
_publ_section_title
;
 Mono(pentamethylcyclopentadienyl)titanium and -zirconium Complexes
 Supported by Chiral Diolate Ligands. X-ray Crystal Structures of
 [(η-C5Me5)TiCl(μ-η1,η1-2-CF3-dpbd)]2 and
 [HNEt3][(η-C5Me5)2Zr2Cl2(μ-Cl)(μ-η1,η2-3,5-Me2-dpbd)2]
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6237
_journal_page_last               6243
_journal_paper_doi               10.1021/ic980645o
_journal_volume                  37
_journal_year                    1998
_chemical_formula_sum            'C70 H74 Cl2 F12 O4 Ti2'
_chemical_formula_weight         1373.99
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 111.208(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.399(1)
_cell_length_b                   22.229(2)
_cell_length_c                   13.275(1)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    183
_cell_measurement_theta_max      12.5
_cell_measurement_theta_min      12
_cell_volume                     3411.0(5)
_computing_cell_refinement       'XSCANS 2.10b (Siemens)'
_computing_data_collection       'XSCANS 2.10b (Siemens)'
_computing_data_reduction        'XSCANS 2.10b (Siemens)'
_computing_molecular_graphics    'SHELXTL PC 4.2/360 (Siemens)'
_computing_publication_material  'SHELXTL PC 4.2/360 (Siemens)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      183
_diffrn_measurement_device       'Siemens P4/PC'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0355
_diffrn_reflns_av_sigmaI/netI    0.0891
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            9572
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.54
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.391
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.338
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'rectangular block'
_exptl_crystal_F_000             1424
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.622
_refine_diff_density_min         -0.322
_refine_diff_density_rms         0.077
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.033
_refine_ls_goodness_of_fit_obs   1.089
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     717
_refine_ls_number_reflns         8433
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.033
_refine_ls_restrained_S_obs      1.089
_refine_ls_R_factor_all          0.1094
_refine_ls_R_factor_obs          0.0671
_refine_ls_shift/esd_max         0.006
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1012P)²+0.3753P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1877
_refine_ls_wR_factor_obs         0.1607
_reflns_number_observed          5744
_reflns_number_total             8433
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic980645o_1.cif
_cod_data_source_block           xr63
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1012P)^2^+0.3753P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.1012P)^2^+0.3753P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4323188
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -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 0.48788(10) 0.55623(6) 0.01790(8) 0.0293(3) Uani 1 d . .
Ti2 Ti 0.52279(9) 0.56114(5) -0.36303(8) 0.0245(2) Uani 1 d . .
Cl1 Cl 0.65644(15) 0.63767(8) -0.30387(13) 0.0349(4) Uani 1 d . .
Cl2 Cl 0.3740(2) 0.47150(9) -0.03541(14) 0.0436(5) Uani 1 d . .
F1 F 0.2556(8) 0.7584(3) -0.1082(6) 0.105(3) Uani 1 d . .
F2 F 0.4134(8) 0.8086(4) -0.0530(5) 0.112(3) Uani 1 d . .
F3 F 0.2533(7) 0.8533(3) -0.1308(5) 0.094(2) Uani 1 d . .
F4 F 0.8974(5) 0.4617(3) 0.1498(5) 0.080(2) Uani 1 d . .
F5 F 1.0112(5) 0.4696(3) 0.0611(6) 0.085(2) Uani 1 d . .
F6 F 1.0737(6) 0.4889(4) 0.2295(5) 0.112(3) Uani 1 d . .
F7 F 0.7696(4) 0.3149(2) -0.1095(4) 0.0596(13) Uani 1 d . .
F8 F 0.7653(5) 0.3666(3) -0.2473(5) 0.069(2) Uani 1 d . .
F9 F 0.7405(5) 0.2706(3) -0.2601(5) 0.070(2) Uani 1 d . .
F10 F -0.0791(4) 0.6499(3) -0.5222(4) 0.077(2) Uani 1 d . .
F11 F 0.0220(8) 0.5716(4) -0.5106(5) 0.121(3) Uani 1 d . .
F12 F 0.1014(5) 0.6567(5) -0.4800(5) 0.125(4) Uani 1 d . .
O1 O 0.4257(4) 0.6043(2) -0.0969(3) 0.0311(10) Uani 1 d . .
O2 O 0.4144(4) 0.5877(2) -0.3152(3) 0.0284(10) Uani 1 d . .
O3 O 0.5906(4) 0.4992(2) -0.2713(3) 0.0278(10) Uani 1 d . .
O4 O 0.6256(4) 0.5336(2) 0.0079(3) 0.0311(10) Uani 1 d . .
C1 C 0.6522(6) 0.5361(3) -0.0882(5) 0.0275(13) Uani 1 d . .
H1 H 0.6297(6) 0.5759(3) -0.1206(5) 0.033 Uiso 1 calc R .
C2 C 0.5803(6) 0.4890(3) -0.1700(5) 0.0271(14) Uani 1 d . .
H2 H 0.4990(6) 0.4944(3) -0.1788(5) 0.033 Uiso 1 calc R .
C3 C 0.3679(5) 0.6457(3) -0.1798(5) 0.0270(14) Uani 1 d . .
H3 H 0.3010(5) 0.6614(3) -0.1656(5) 0.032 Uiso 1 calc R .
C4 C 0.3227(5) 0.6133(3) -0.2900(5) 0.0276(14) Uani 1 d . .
H4 H 0.2847(5) 0.6434(3) -0.3455(5) 0.033 Uiso 1 calc R .
C5 C 0.2331(6) 0.5637(4) -0.2961(5) 0.0367(15) Uani 1 d . .
H5A H 0.2060(6) 0.5459(4) -0.3677(5) 0.044 Uiso 1 calc R .
H5B H 0.2701(6) 0.5322(4) -0.2445(5) 0.044 Uiso 1 calc R .
C6 C 0.4477(6) 0.6985(3) -0.1769(6) 0.036(2) Uani 1 d . .
H6A H 0.4754(6) 0.7156(3) -0.1048(6) 0.043 Uiso 1 calc R .
H6B H 0.5144(6) 0.6836(3) -0.1911(6) 0.043 Uiso 1 calc R .
C7 C 0.7814(6) 0.5293(4) -0.0603(5) 0.035(2) Uani 1 d . .
H7A H 0.7975(6) 0.5314(4) -0.1265(5) 0.042 Uiso 1 calc R .
H7B H 0.8047(6) 0.4897(4) -0.0292(5) 0.042 Uiso 1 calc R .
C8 C 0.6151(7) 0.4240(3) -0.1327(5) 0.035(2) Uani 1 d . .
H8A H 0.6949(7) 0.4177(3) -0.1255(5) 0.042 Uiso 1 calc R .
H8B H 0.6103(7) 0.4184(3) -0.0619(5) 0.042 Uiso 1 calc R .
C21 C 0.4151(6) 0.5594(4) 0.1629(5) 0.040(2) Uani 1 d . .
C22 C 0.4308(8) 0.6181(4) 0.1345(5) 0.044(2) Uani 1 d . .
C23 C 0.5505(7) 0.6264(4) 0.1561(6) 0.043(2) Uani 1 d . .
C24 C 0.6075(7) 0.5728(4) 0.2012(5) 0.047(2) Uani 1 d . .
C25 C 0.5253(7) 0.5306(4) 0.2019(5) 0.041(2) Uani 1 d . .
C31 C 0.4172(7) 0.5794(4) -0.5488(5) 0.039(2) Uani 1 d . .
C32 C 0.4002(6) 0.5187(4) -0.5240(5) 0.035(2) Uani 1 d . .
C33 C 0.5083(6) 0.4874(3) -0.4973(5) 0.034(2) Uani 1 d . .
C34 C 0.5916(6) 0.5292(3) -0.5003(5) 0.031(2) Uani 1 d . .
C35 C 0.5351(7) 0.5858(3) -0.5347(5) 0.035(2) Uani 1 d . .
C21' C 0.3016(8) 0.5319(5) 0.1571(7) 0.064(3) Uani 1 d . .
H21A H 0.3140(8) 0.4908(5) 0.1810(7) 0.096 Uiso 1 calc R .
H21B H 0.2477(8) 0.5332(5) 0.0839(7) 0.096 Uiso 1 calc R .
H21C H 0.2709(8) 0.5541(5) 0.2027(7) 0.096 Uiso 1 calc R .
C22' C 0.3369(9) 0.6641(4) 0.0911(7) 0.063(3) Uani 1 d . .
H22A H 0.3696(9) 0.7011(4) 0.0779(7) 0.095 Uiso 1 calc R .
H22B H 0.3006(9) 0.6710(4) 0.1428(7) 0.095 Uiso 1 calc R .
H22C H 0.2804(9) 0.6498(4) 0.0248(7) 0.095 Uiso 1 calc R .
C23' C 0.6065(11) 0.6847(5) 0.1405(8) 0.080(4) Uani 1 d . .
H23A H 0.5476(11) 0.7141(5) 0.1077(8) 0.120 Uiso 1 calc R .
H23B H 0.6497(11) 0.6775(5) 0.0945(8) 0.120 Uiso 1 calc R .
H23C H 0.6575(11) 0.6992(5) 0.2093(8) 0.120 Uiso 1 calc R .
C24' C 0.7359(7) 0.5634(7) 0.2388(6) 0.076(3) Uani 1 d . .
H24A H 0.7725(7) 0.5999(7) 0.2294(6) 0.113 Uiso 1 calc R .
H24B H 0.7524(7) 0.5318(7) 0.1972(6) 0.113 Uiso 1 calc R .
H24C H 0.7648(7) 0.5523(7) 0.3138(6) 0.113 Uiso 1 calc R .
C25' C 0.5453(10) 0.4675(5) 0.2381(7) 0.068(3) Uani 1 d . .
H25A H 0.4727(10) 0.4488(5) 0.2295(7) 0.102 Uiso 1 calc R .
H25B H 0.5949(10) 0.4662(5) 0.3128(7) 0.102 Uiso 1 calc R .
H25C H 0.5813(10) 0.4463(5) 0.1955(7) 0.102 Uiso 1 calc R .
C31' C 0.3256(8) 0.6265(5) -0.5870(6) 0.061(3) Uani 1 d . .
H31A H 0.2531(8) 0.6101(5) -0.5893(6) 0.091 Uiso 1 calc R .
H31B H 0.3186(8) 0.6396(5) -0.6580(6) 0.091 Uiso 1 calc R .
H31C H 0.3461(8) 0.6601(5) -0.5382(6) 0.091 Uiso 1 calc R .
C32' C 0.2858(7) 0.4890(4) -0.5349(6) 0.050(2) Uani 1 d . .
H32A H 0.2992(7) 0.4477(4) -0.5127(6) 0.075 Uiso 1 calc R .
H32B H 0.2341(7) 0.4909(4) -0.6089(6) 0.075 Uiso 1 calc R .
H32C H 0.2520(7) 0.5097(4) -0.4901(6) 0.075 Uiso 1 calc R .
C33' C 0.5287(8) 0.4230(4) -0.4733(6) 0.048(2) Uani 1 d . .
H33A H 0.4579(8) 0.4042(4) -0.4762(6) 0.072 Uiso 1 calc R .
H33B H 0.5861(8) 0.4181(4) -0.4023(6) 0.072 Uiso 1 calc R .
H33C H 0.5553(8) 0.4047(4) -0.5255(6) 0.072 Uiso 1 calc R .
C34' C 0.7192(7) 0.5177(4) -0.4711(6) 0.047(2) Uani 1 d . .
H34A H 0.7566(7) 0.5540(4) -0.4804(6) 0.070 Uiso 1 calc R .
H34B H 0.7301(7) 0.4868(4) -0.5171(6) 0.070 Uiso 1 calc R .
H34C H 0.7523(7) 0.5049(4) -0.3971(6) 0.070 Uiso 1 calc R .
C35' C 0.5895(8) 0.6409(4) -0.5577(6) 0.050(2) Uani 1 d . .
H35A H 0.6704(8) 0.6338(4) -0.5414(6) 0.074 Uiso 1 calc R .
H35B H 0.5801(8) 0.6734(4) -0.5139(6) 0.074 Uiso 1 calc R .
H35C H 0.5532(8) 0.6513(4) -0.6327(6) 0.074 Uiso 1 calc R .
C41 C 0.3904(6) 0.7478(3) -0.2578(6) 0.036(2) Uani 1 d . .
C42 C 0.4003(7) 0.7448(4) -0.3595(6) 0.046(2) Uani 1 d . .
H42 H 0.4470(7) 0.7151(4) -0.3718(6) 0.055 Uiso 1 calc R .
C43 C 0.3441(9) 0.7838(4) -0.4413(7) 0.052(2) Uani 1 d . .
H43 H 0.3519(9) 0.7801(4) -0.5081(7) 0.063 Uiso 1 calc R .
C44 C 0.2763(8) 0.8285(4) -0.4246(8) 0.055(2) Uani 1 d . .
H44 H 0.2364(8) 0.8547(4) -0.4802(8) 0.067 Uiso 1 calc R .
C45 C 0.2680(8) 0.8340(4) -0.3247(7) 0.050(2) Uani 1 d . .
H45 H 0.2239(8) 0.8651(4) -0.3128(7) 0.060 Uiso 1 calc R .
C46 C 0.3236(7) 0.7945(3) -0.2407(6) 0.039(2) Uani 1 d . .
C461 C 0.3103(11) 0.8038(5) -0.1332(9) 0.072(3) Uani 1 d . .
C51 C 0.8545(6) 0.5763(3) 0.0182(5) 0.037(2) Uani 1 d . .
C52 C 0.8296(7) 0.6369(4) -0.0015(7) 0.050(2) Uani 1 d . .
H52 H 0.7681(7) 0.6480(4) -0.0634(7) 0.060 Uiso 1 calc R .
C53 C 0.8924(9) 0.6810(5) 0.0669(9) 0.068(3) Uani 1 d . .
H53 H 0.8733(9) 0.7213(5) 0.0521(9) 0.081 Uiso 1 calc R .
C54 C 0.9873(10) 0.6638(6) 0.1611(10) 0.083(4) Uani 1 d . .
H54 H 1.0314(10) 0.6930(6) 0.2083(10) 0.100 Uiso 1 calc R .
C55 C 1.0135(9) 0.6041(6) 0.1818(8) 0.070(3) Uani 1 d . .
H55 H 1.0757(9) 0.5928(6) 0.2431(8) 0.084 Uiso 1 calc R .
C56 C 0.9483(6) 0.5607(5) 0.1124(6) 0.046(2) Uani 1 d . .
C561 C 0.9824(8) 0.4962(6) 0.1370(8) 0.064(3) Uani 1 d . .
C61 C 0.1305(6) 0.5880(4) -0.2725(6) 0.042(2) Uani 1 d . .
C62 C 0.1325(7) 0.5825(5) -0.1687(7) 0.064(3) Uani 1 d . .
H62 H 0.1933(7) 0.5616(5) -0.1184(7) 0.077 Uiso 1 calc R .
C63 C 0.0469(8) 0.6069(7) -0.1355(8) 0.087(4) Uani 1 d . .
H63 H 0.0512(8) 0.6021(7) -0.0646(8) 0.105 Uiso 1 calc R .
C64 C -0.0422(8) 0.6376(6) -0.2071(8) 0.077(3) Uani 1 d . .
H64 H -0.0987(8) 0.6546(6) -0.1853(8) 0.092 Uiso 1 calc R .
C65 C -0.0490(8) 0.6435(5) -0.3136(7) 0.065(3) Uani 1 d . .
H65 H -0.1114(8) 0.6637(5) -0.3632(7) 0.078 Uiso 1 calc R .
C66 C 0.0360(6) 0.6198(4) -0.3461(6) 0.043(2) Uani 1 d . .
C661 C 0.0202(8) 0.6253(6) -0.4633(7) 0.064(3) Uani 1 d . .
C71 C 0.5423(7) 0.3784(3) -0.2069(5) 0.037(2) Uani 1 d . .
C72 C 0.4221(8) 0.3816(4) -0.2413(6) 0.044(2) Uani 1 d . .
H72 H 0.3894(8) 0.4127(4) -0.2151(6) 0.053 Uiso 1 calc R .
C73 C 0.3483(8) 0.3405(4) -0.3129(7) 0.051(2) Uani 1 d . .
H73 H 0.2685(8) 0.3444(4) -0.3340(7) 0.061 Uiso 1 calc R .
C74 C 0.3954(8) 0.2937(4) -0.3523(7) 0.051(2) Uani 1 d . .
H74 H 0.3475(8) 0.2664(4) -0.4011(7) 0.061 Uiso 1 calc R .
C75 C 0.5139(8) 0.2881(3) -0.3185(6) 0.046(2) Uani 1 d . .
H75 H 0.5458(8) 0.2560(3) -0.3433(6) 0.055 Uiso 1 calc R .
C76 C 0.5861(7) 0.3294(3) -0.2482(6) 0.037(2) Uani 1 d . .
C761 C 0.7135(9) 0.3205(4) -0.2149(7) 0.051(2) Uani 1 d . .
C81 C 0.0111(30) 0.4359(20) -0.2345(28) 0.273(15) Uiso 1 d . .
C82 C 0.0155(11) 0.3994(6) -0.3399(10) 0.127(6) Uiso 1 d G .
C83 C 0.0221(12) 0.4203(5) -0.4361(12) 0.143(6) Uiso 1 d G .
C84 C 0.0327(12) 0.3799(7) -0.5118(9) 0.166(8) Uiso 1 d G .
C85 C 0.0367(11) 0.3184(6) -0.4913(10) 0.140(6) Uiso 1 d G .
C86 C 0.0300(12) 0.2975(5) -0.3951(12) 0.142(6) Uiso 1 d G .
C87 C 0.0194(11) 0.3379(7) -0.3193(9) 0.168(8) Uiso 1 d G .
C91 C 1.2680(42) 0.2973(27) 0.3471(44) 0.369(26) Uiso 1 d . .
C92 C 1.1088(16) 0.3110(9) 0.1736(21) 0.173(8) Uiso 1 d G .
C93 C 1.0966(16) 0.3293(10) 0.0700(17) 0.217(12) Uiso 1 d G .
C94 C 1.1940(26) 0.3415(11) 0.0450(15) 0.256(15) Uiso 1 d G .
C95 C 1.3037(19) 0.3353(11) 0.1237(24) 0.238(14) Uiso 1 d G .
C96 C 1.3159(14) 0.3170(11) 0.2274(20) 0.210(11) Uiso 1 d G .
C97 C 1.2185(23) 0.3048(10) 0.2523(13) 0.260(16) Uiso 1 d G .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.2776 0.4457 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Ti1 O4 103.2(2) . . ?
O1 Ti1 Cl2 101.5(2) . . ?
O4 Ti1 Cl2 103.7(2) . . ?
O1 Ti1 C23 100.9(3) . . ?
O4 Ti1 C23 100.8(3) . . ?
Cl2 Ti1 C23 141.8(2) . . ?
O1 Ti1 C22 94.1(2) . . ?
O4 Ti1 C22 135.7(3) . . ?
Cl2 Ti1 C22 112.4(2) . . ?
C23 Ti1 C22 35.3(3) . . ?
O1 Ti1 C24 134.1(3) . . ?
O4 Ti1 C24 82.2(2) . . ?
Cl2 Ti1 C24 121.8(2) . . ?
C23 Ti1 C24 34.8(3) . . ?
C22 Ti1 C24 57.5(3) . . ?
O1 Ti1 C25 151.5(3) . . ?
O4 Ti1 C25 99.6(2) . . ?
Cl2 Ti1 C25 89.4(2) . . ?
C23 Ti1 C25 57.7(3) . . ?
C22 Ti1 C25 57.4(3) . . ?
C24 Ti1 C25 33.9(3) . . ?
O1 Ti1 C21 119.5(3) . . ?
O4 Ti1 C21 134.1(2) . . ?
Cl2 Ti1 C21 84.5(2) . . ?
C23 Ti1 C21 57.5(3) . . ?
C22 Ti1 C21 33.9(3) . . ?
C24 Ti1 C21 56.8(3) . . ?
C25 Ti1 C21 34.7(3) . . ?
O2 Ti2 O3 103.7(2) . . ?
O2 Ti2 Cl1 100.1(2) . . ?
O3 Ti2 Cl1 103.2(2) . . ?
O2 Ti2 C32 97.8(2) . . ?
O3 Ti2 C32 107.2(2) . . ?
Cl1 Ti2 C32 139.7(2) . . ?
O2 Ti2 C31 96.3(2) . . ?
O3 Ti2 C31 140.3(2) . . ?
Cl1 Ti2 C31 106.6(2) . . ?
C32 Ti2 C31 35.3(3) . . ?
O2 Ti2 C33 129.3(2) . . ?
O3 Ti2 C33 82.7(2) . . ?
Cl1 Ti2 C33 127.8(2) . . ?
C32 Ti2 C33 35.5(3) . . ?
C31 Ti2 C33 58.4(3) . . ?
O2 Ti2 C34 153.7(2) . . ?
O3 Ti2 C34 94.6(2) . . ?
Cl1 Ti2 C34 93.9(2) . . ?
C32 Ti2 C34 58.2(2) . . ?
C31 Ti2 C34 58.1(2) . . ?
C33 Ti2 C34 34.2(2) . . ?
O2 Ti2 C35 125.3(2) . . ?
O3 Ti2 C35 129.2(2) . . ?
Cl1 Ti2 C35 82.6(2) . . ?
C32 Ti2 C35 57.7(3) . . ?
C31 Ti2 C35 34.4(3) . . ?
C33 Ti2 C35 57.3(2) . . ?
C34 Ti2 C35 34.8(2) . . ?
C3 O1 Ti1 172.3(4) . . ?
C4 O2 Ti2 172.4(4) . . ?
C2 O3 Ti2 125.2(4) . . ?
C1 O4 Ti1 125.2(4) . . ?
O4 C1 C7 110.1(5) . . ?
O4 C1 C2 110.0(5) . . ?
C7 C1 C2 113.3(5) . . ?
O3 C2 C8 110.3(5) . . ?
O3 C2 C1 109.5(5) . . ?
C8 C2 C1 112.9(5) . . ?
O1 C3 C6 109.8(5) . . ?
O1 C3 C4 110.0(5) . . ?
C6 C3 C4 113.1(5) . . ?
O2 C4 C3 111.4(5) . . ?
O2 C4 C5 108.9(6) . . ?
C3 C4 C5 113.0(5) . . ?
C61 C5 C4 112.1(7) . . ?
C41 C6 C3 113.8(6) . . ?
C1 C7 C51 114.4(6) . . ?
C71 C8 C2 113.5(6) . . ?
C22 C21 C25 108.0(7) . . ?
C22 C21 C21' 125.9(8) . . ?
C25 C21 C21' 126.1(9) . . ?
C22 C21 Ti1 71.4(4) . . ?
C25 C21 Ti1 71.9(4) . . ?
C21' C21 Ti1 124.0(5) . . ?
C21 C22 C23 107.9(7) . . ?
C21 C22 C22' 125.3(8) . . ?
C23 C22 C22' 126.7(8) . . ?
C21 C22 Ti1 74.7(4) . . ?
C23 C22 Ti1 70.7(4) . . ?
C22' C22 Ti1 121.3(5) . . ?
C24 C23 C22 107.6(7) . . ?
C24 C23 C23' 126.7(9) . . ?
C22 C23 C23' 125.5(9) . . ?
C24 C23 Ti1 74.9(4) . . ?
C22 C23 Ti1 74.1(4) . . ?
C23' C23 Ti1 120.3(5) . . ?
C25 C24 C23 108.6(7) . . ?
C25 C24 C24' 126.5(9) . . ?
C23 C24 C24' 124.8(9) . . ?
C25 C24 Ti1 73.4(4) . . ?
C23 C24 Ti1 70.3(4) . . ?
C24' C24 Ti1 120.8(5) . . ?
C24 C25 C21 107.6(8) . . ?
C24 C25 C25' 127.5(8) . . ?
C21 C25 C25' 124.9(9) . . ?
C24 C25 Ti1 72.7(4) . . ?
C21 C25 Ti1 73.4(4) . . ?
C25' C25 Ti1 120.6(5) . . ?
C35 C31 C32 107.2(6) . . ?
C35 C31 C31' 126.9(8) . . ?
C32 C31 C31' 125.8(8) . . ?
C35 C31 Ti2 73.9(4) . . ?
C32 C31 Ti2 70.6(4) . . ?
C31' C31 Ti2 122.6(5) . . ?
C31 C32 C33 108.3(7) . . ?
C31 C32 C32' 126.8(7) . . ?
C33 C32 C32' 124.6(7) . . ?
C31 C32 Ti2 74.1(4) . . ?
C33 C32 Ti2 74.3(4) . . ?
C32' C32 Ti2 122.7(5) . . ?
C34 C33 C32 107.7(6) . . ?
C34 C33 C33' 125.6(7) . . ?
C32 C33 C33' 126.7(8) . . ?
C34 C33 Ti2 73.0(4) . . ?
C32 C33 Ti2 70.2(4) . . ?
C33' C33 Ti2 123.2(4) . . ?
C33 C34 C35 108.1(6) . . ?
C33 C34 C34' 126.5(7) . . ?
C35 C34 C34' 125.4(7) . . ?
C33 C34 Ti2 72.8(4) . . ?
C35 C34 Ti2 73.3(4) . . ?
C34' C34 Ti2 119.1(4) . . ?
C31 C35 C34 108.7(6) . . ?
C31 C35 C35' 125.5(7) . . ?
C34 C35 C35' 125.8(7) . . ?
C31 C35 Ti2 71.7(4) . . ?
C34 C35 Ti2 71.9(4) . . ?
C35' C35 Ti2 125.0(5) . . ?
C46 C41 C42 117.1(7) . . ?
C46 C41 C6 125.1(7) . . ?
C42 C41 C6 117.7(7) . . ?
C43 C42 C41 122.5(8) . . ?
C44 C43 C42 119.8(8) . . ?
C43 C44 C45 119.1(8) . . ?
C44 C45 C46 121.9(8) . . ?
C45 C46 C41 119.4(7) . . ?
C45 C46 C461 118.7(8) . . ?
C41 C46 C461 121.9(7) . . ?
F3 C461 F1 107.7(9) . . ?
F3 C461 F2 106.4(9) . . ?
F1 C461 F2 106.8(10) . . ?
F3 C461 C46 112.4(9) . . ?
F1 C461 C46 111.9(9) . . ?
F2 C461 C46 111.3(9) . . ?
C52 C51 C56 117.6(7) . . ?
C52 C51 C7 120.2(7) . . ?
C56 C51 C7 122.2(7) . . ?
C53 C52 C51 122.4(9) . . ?
C52 C53 C54 118.7(10) . . ?
C55 C54 C53 119.7(10) . . ?
C54 C55 C56 120.4(11) . . ?
C55 C56 C51 121.2(10) . . ?
C55 C56 C561 118.3(9) . . ?
C51 C56 C561 120.5(8) . . ?
F5 C561 F6 105.7(9) . . ?
F5 C561 F4 106.1(9) . . ?
F6 C561 F4 104.6(8) . . ?
F5 C561 C56 113.2(8) . . ?
F6 C561 C56 113.0(9) . . ?
F4 C561 C56 113.3(8) . . ?
C62 C61 C66 116.6(7) . . ?
C62 C61 C5 117.6(7) . . ?
C66 C61 C5 125.6(7) . . ?
C61 C62 C63 122.7(9) . . ?
C64 C63 C62 119.6(8) . . ?
C63 C64 C65 119.8(9) . . ?
C66 C65 C64 120.6(9) . . ?
C65 C66 C61 120.7(7) . . ?
C65 C66 C661 117.7(7) . . ?
C61 C66 C661 121.5(7) . . ?
F12 C661 F10 106.9(9) . . ?
F12 C661 F11 104.4(9) . . ?
F10 C661 F11 105.1(8) . . ?
F12 C661 C66 113.5(8) . . ?
F10 C661 C66 113.2(8) . . ?
F11 C661 C66 113.0(9) . . ?
C72 C71 C76 115.4(7) . . ?
C72 C71 C8 120.5(7) . . ?
C76 C71 C8 124.1(7) . . ?
C73 C72 C71 123.3(8) . . ?
C74 C73 C72 119.1(8) . . ?
C75 C74 C73 119.5(8) . . ?
C74 C75 C76 120.8(8) . . ?
C75 C76 C71 121.9(7) . . ?
C75 C76 C761 117.9(7) . . ?
C71 C76 C761 120.2(7) . . ?
F7 C761 F9 105.8(7) . . ?
F7 C761 F8 106.1(8) . . ?
F9 C761 F8 104.8(7) . . ?
F7 C761 C76 114.9(7) . . ?
F9 C761 C76 112.4(8) . . ?
F8 C761 C76 112.1(7) . . ?
C83 C82 C87 120.0 . . ?
C83 C82 C81 130.6(18) . . ?
C87 C82 C81 109.3(18) . . ?
C82 C83 C84 120.0 . . ?
C85 C84 C83 120.0 . . ?
C84 C85 C86 120.0 . . ?
C85 C86 C87 120.0 . . ?
C86 C87 C82 120.0 . . ?
C97 C91 C96 45.4(21) . . ?
C93 C92 C97 120.0 . . ?
C94 C93 C92 120.0 . . ?
C93 C94 C95 120.0 . . ?
C96 C95 C94 120.0 . . ?
C97 C96 C95 120.0 . . ?
C97 C96 C91 37.8(20) . . ?
C95 C96 C91 157.3(20) . . ?
C91 C97 C96 96.8(33) . . ?
C91 C97 C92 142.7(33) . . ?
C96 C97 C92 120.0 . . ?
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 1.791(5) . ?
Ti1 O4 1.830(5) . ?
Ti1 Cl2 2.306(2) . ?
Ti1 C23 2.318(7) . ?
Ti1 C22 2.362(7) . ?
Ti1 C24 2.376(7) . ?
Ti1 C25 2.384(7) . ?
Ti1 C21 2.404(6) . ?
Ti2 O2 1.783(4) . ?
Ti2 O3 1.828(4) . ?
Ti2 Cl1 2.306(2) . ?
Ti2 C32 2.327(7) . ?
Ti2 C31 2.372(6) . ?
Ti2 C33 2.381(7) . ?
Ti2 C34 2.383(6) . ?
Ti2 C35 2.401(6) . ?
F1 C461 1.324(14) . ?
F2 C461 1.339(14) . ?
F3 C461 1.315(11) . ?
F4 C561 1.362(12) . ?
F5 C561 1.324(12) . ?
F6 C561 1.346(10) . ?
F7 C761 1.323(10) . ?
F8 C761 1.359(10) . ?
F9 C761 1.358(10) . ?
F10 C661 1.314(10) . ?
F11 C661 1.354(13) . ?
F12 C661 1.309(12) . ?
O1 C3 1.415(8) . ?
O2 C4 1.415(7) . ?
O3 C2 1.415(7) . ?
O4 C1 1.429(7) . ?
C1 C7 1.517(9) . ?
C1 C2 1.539(9) . ?
C2 C8 1.538(10) . ?
C3 C6 1.527(10) . ?
C3 C4 1.542(9) . ?
C4 C5 1.548(10) . ?
C5 C61 1.516(10) . ?
C6 C41 1.519(10) . ?
C7 C51 1.523(10) . ?
C8 C71 1.473(10) . ?
C21 C22 1.390(12) . ?
C21 C25 1.427(11) . ?
C21 C21' 1.511(11) . ?
C22 C23 1.418(11) . ?
C22 C22' 1.500(12) . ?
C23 C24 1.404(12) . ?
C23 C23' 1.518(13) . ?
C24 C25 1.389(12) . ?
C24 C24' 1.501(11) . ?
C25 C25' 1.474(13) . ?
C31 C35 1.411(11) . ?
C31 C32 1.424(11) . ?
C31 C31' 1.491(11) . ?
C32 C33 1.436(11) . ?
C32 C32' 1.523(11) . ?
C33 C34 1.402(10) . ?
C33 C33' 1.467(11) . ?
C34 C35 1.431(10) . ?
C34 C34' 1.508(10) . ?
C35 C35' 1.484(11) . ?
C41 C46 1.397(11) . ?
C41 C42 1.401(10) . ?
C42 C43 1.367(11) . ?
C43 C44 1.369(13) . ?
C44 C45 1.373(13) . ?
C45 C46 1.389(11) . ?
C46 C461 1.510(13) . ?
C51 C52 1.384(12) . ?
C51 C56 1.409(10) . ?
C52 C53 1.371(13) . ?
C53 C54 1.42(2) . ?
C54 C55 1.37(2) . ?
C55 C56 1.376(14) . ?
C56 C561 1.50(2) . ?
C61 C62 1.374(11) . ?
C61 C66 1.414(11) . ?
C62 C63 1.398(13) . ?
C63 C64 1.352(15) . ?
C64 C65 1.391(13) . ?
C65 C66 1.381(12) . ?
C66 C661 1.501(12) . ?
C71 C72 1.393(11) . ?
C71 C76 1.413(11) . ?
C72 C73 1.395(11) . ?
C73 C74 1.383(12) . ?
C74 C75 1.378(13) . ?
C75 C76 1.383(11) . ?
C76 C761 1.492(12) . ?
C81 C82 1.64(4) . ?
C82 C83 1.39 . ?
C82 C87 1.39 . ?
C83 C84 1.39 . ?
C84 C85 1.39 . ?
C85 C86 1.39 . ?
C86 C87 1.39 . ?
C91 C97 1.20(5) . ?
C91 C96 1.94(6) . ?
C92 C93 1.39 . ?
C92 C97 1.39 . ?
C93 C94 1.39 . ?
C94 C95 1.39 . ?
C95 C96 1.39 . ?
C96 C97 1.39 . ?
