#------------------------------------------------------------------------------
#$Date: 2017-03-03 01:57:21 +0200 (Fri, 03 Mar 2017) $
#$Revision: 192790 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/52/4345297.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_4345297
loop_
_publ_author_name
'Petrus, Rafał'
'Utko, Józef'
'Lis, Tadeusz'
'Sobota, Piotr'
_publ_section_title
;
 Impact of Group 13 Metals on Cp2TiCl2 Reduction and Structural
 Characterization of Resulting Compounds
;
_journal_name_full               'Inorganic Chemistry'
_journal_paper_doi               10.1021/acs.inorgchem.6b02824
_journal_year                    2017
_chemical_formula_moiety
'2(C15 H35 Cl4 O10 Ti2), 2(C22 H38 Al Cl2 O8 Ti2), 0.5(C6 H14), (C3H8O2)'
_chemical_formula_sum            'C80 H161 Al2 Cl12 O38 Ti8'
_chemical_formula_weight         2593.64
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 94.13(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.500(5)
_cell_length_b                   27.522(7)
_cell_length_c                   22.206(6)
_cell_measurement_reflns_used    9982
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.7288
_cell_measurement_theta_min      2.7805
_cell_volume                     11887(5)
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2011)'
_computing_data_collection       'CrysAlis PRO (Agilent, 2011)'
_computing_data_reduction        'CrysAlis PRO (Agilent, 2011)'
_computing_molecular_graphics    'DIAMOND  (Brandenburg, 2007)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.862
_diffrn_measurement_device_type  'Xcalibur, Ruby'
_diffrn_measurement_method       ω
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0421
_diffrn_reflns_av_unetI/netI     0.0895
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.862
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            53919
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.862
_diffrn_reflns_theta_full        25.500
_diffrn_reflns_theta_max         30.797
_diffrn_reflns_theta_min         2.786
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.866
_exptl_absorpt_correction_T_max  0.938
_exptl_absorpt_correction_T_min  0.743
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.449
_exptl_crystal_description       plate
_exptl_crystal_F_000             5404
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.070
_refine_diff_density_max         1.384
_refine_diff_density_min         -1.088
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1307
_refine_ls_number_reflns         32048
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.1140
_refine_ls_R_factor_gt           0.0645
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0404P)²+17.6074P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1233
_refine_ls_wR_factor_ref         0.1482
_reflns_Friedel_coverage         0.000
_reflns_number_gt                20781
_reflns_number_total             32048
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ic6b02824_si_001.cif
_cod_data_source_block           1
_cod_database_code               4345297
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.671
_shelx_estimated_absorpt_t_max   0.942
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Al1 Al 0.26561(5) 0.28776(5) 0.55564(5) 0.0191(2) Uani 1 1 d . . . . .
Ti1 Ti 0.17086(3) 0.35081(3) 0.46843(3) 0.01896(14) Uani 1 1 d . . . . .
Ti2 Ti 0.24246(3) 0.18335(3) 0.60276(3) 0.02210(15) Uani 1 1 d . . . . .
Cl1 Cl 0.22591(5) 0.42582(4) 0.44623(4) 0.0302(2) Uani 1 1 d . . . . .
Cl2 Cl 0.33780(5) 0.16133(5) 0.67167(5) 0.0400(3) Uani 1 1 d . . . . .
O1A O 0.22462(12) 0.28772(10) 0.47771(10) 0.0193(5) Uani 1 1 d . . . . .
C1A C 0.22256(19) 0.25573(15) 0.42738(15) 0.0239(8) Uani 1 1 d . . . . .
H1A1 H 0.1772 0.2395 0.4221 0.029 Uiso 1 1 calc R U . . .
H1A2 H 0.2586 0.2305 0.4335 0.029 Uiso 1 1 calc R U . . .
C2A C 0.23476(19) 0.28610(16) 0.37263(16) 0.0253(9) Uani 1 1 d . . . . .
H2A1 H 0.2835 0.2963 0.3733 0.030 Uiso 1 1 calc R U . . .
H2A2 H 0.2232 0.2675 0.3352 0.030 Uiso 1 1 calc R U . . .
O2A O 0.19066(13) 0.32780(11) 0.37556(11) 0.0259(6) Uani 1 1 d . . . . .
C3A C 0.1924(2) 0.35930(17) 0.32399(17) 0.0305(9) Uani 1 1 d . . . . .
H3A1 H 0.1614 0.3869 0.3286 0.046 Uiso 1 1 calc R U . . .
H3A2 H 0.2393 0.3712 0.3209 0.046 Uiso 1 1 calc R U . . .
H3A3 H 0.1775 0.3412 0.2873 0.046 Uiso 1 1 calc R U . . .
O1B O 0.22783(12) 0.34901(10) 0.55038(11) 0.0211(6) Uani 1 1 d . . . . .
C1B C 0.23557(19) 0.38247(16) 0.59901(17) 0.0280(9) Uani 1 1 d . . . . .
H1B1 H 0.1950 0.3813 0.6233 0.034 Uiso 1 1 calc R U . . .
H1B2 H 0.2404 0.4159 0.5836 0.034 Uiso 1 1 calc R U . . .
C2B C 0.3000(2) 0.36763(16) 0.63728(18) 0.0300(9) Uani 1 1 d . . . . .
H2B1 H 0.3416 0.3806 0.6200 0.036 Uiso 1 1 calc R U . . .
H2B2 H 0.2984 0.3799 0.6791 0.036 Uiso 1 1 calc R U . . .
O2B O 0.30018(12) 0.31524(11) 0.63637(11) 0.0244(6) Uani 1 1 d . . . . .
C3B C 0.35694(19) 0.29525(18) 0.67433(17) 0.0327(10) Uani 1 1 d . . . . .
H3B1 H 0.3553 0.2597 0.6725 0.049 Uiso 1 1 calc R U . . .
H3B2 H 0.4005 0.3067 0.6600 0.049 Uiso 1 1 calc R U . . .
H3B3 H 0.3534 0.3059 0.7161 0.049 Uiso 1 1 calc R U . . .
O1C O 0.30900(12) 0.22830(10) 0.55945(11) 0.0224(6) Uani 1 1 d . . . . .
C1C C 0.37964(18) 0.22393(17) 0.54836(18) 0.0296(10) Uani 1 1 d . . . . .
H1C1 H 0.3879 0.1928 0.5278 0.036 Uiso 1 1 calc R U . . .
H1C2 H 0.4085 0.2247 0.5869 0.036 Uiso 1 1 calc R U . . .
C2C C 0.39751(19) 0.26573(17) 0.50913(19) 0.0312(10) Uani 1 1 d . . . . .
H2C1 H 0.4474 0.2727 0.5145 0.037 Uiso 1 1 calc R U . . .
H2C2 H 0.3855 0.2580 0.4661 0.037 Uiso 1 1 calc R U . . .
O2C O 0.35834(12) 0.30708(11) 0.52743(11) 0.0253(6) Uani 1 1 d . . . . .
C3C C 0.37397(19) 0.35020(17) 0.49457(18) 0.0309(10) Uani 1 1 d . . . . .
H3C1 H 0.3465 0.3774 0.5082 0.046 Uiso 1 1 calc R U . . .
H3C2 H 0.4230 0.3578 0.5018 0.046 Uiso 1 1 calc R U . . .
H3C3 H 0.3631 0.3448 0.4513 0.046 Uiso 1 1 calc R U . . .
O1D O 0.20233(11) 0.25138(10) 0.59412(10) 0.0206(6) Uani 1 1 d . . . . .
C1D C 0.15145(18) 0.26621(16) 0.63350(16) 0.0245(8) Uani 1 1 d . . . . .
H1D1 H 0.1054 0.2552 0.6174 0.029 Uiso 1 1 calc R U . . .
H1D2 H 0.1508 0.3021 0.6367 0.029 Uiso 1 1 calc R U . . .
C2D C 0.1689(2) 0.24419(17) 0.69433(17) 0.0303(10) Uani 1 1 d . . . . .
H2D1 H 0.2085 0.2612 0.7152 0.036 Uiso 1 1 calc R U . . .
H2D2 H 0.1292 0.2464 0.7196 0.036 Uiso 1 1 calc R U . . .
O2D O 0.18580(14) 0.19400(11) 0.68363(12) 0.0317(7) Uani 1 1 d . . . . .
C3D C 0.1927(3) 0.1669(2) 0.7389(2) 0.0482(13) Uani 1 1 d . . . . .
H3D1 H 0.2042 0.1331 0.7301 0.072 Uiso 1 1 calc R U . . .
H3D2 H 0.2294 0.1811 0.7658 0.072 Uiso 1 1 calc R U . . .
H3D3 H 0.1493 0.1680 0.7585 0.072 Uiso 1 1 calc R U . . .
C11 C 0.06810(18) 0.31157(17) 0.49336(17) 0.0265(9) Uani 1 1 d . . . . .
H11 H 0.0690 0.2787 0.5064 0.032 Uiso 1 1 calc R U . . .
C21 C 0.05888(18) 0.32773(16) 0.43311(17) 0.0258(9) Uani 1 1 d . . . . .
H21 H 0.0513 0.3076 0.3985 0.031 Uiso 1 1 calc R U . . .
C31 C 0.06283(17) 0.37895(17) 0.43304(17) 0.0270(9) Uani 1 1 d . . . . .
H31 H 0.0592 0.3994 0.3985 0.032 Uiso 1 1 calc R U . . .
C41 C 0.07318(18) 0.39439(17) 0.49406(17) 0.0269(9) Uani 1 1 d . . . . .
H41 H 0.0776 0.4270 0.5077 0.032 Uiso 1 1 calc R U . . .
C51 C 0.07579(17) 0.35277(16) 0.53061(17) 0.0257(9) Uani 1 1 d . . . . .
H51 H 0.0818 0.3525 0.5735 0.031 Uiso 1 1 calc R U . . .
C12 C 0.2364(2) 0.13709(17) 0.51169(18) 0.0341(10) Uani 1 1 d . . . . .
H12 H 0.2641 0.1445 0.4794 0.041 Uiso 1 1 calc R U . . .
C22 C 0.1712(2) 0.15570(17) 0.51939(18) 0.0320(10) Uani 1 1 d . . . . .
H22 H 0.1469 0.1783 0.4935 0.038 Uiso 1 1 calc R U . . .
C32 C 0.1477(2) 0.13532(18) 0.57185(19) 0.0358(11) Uani 1 1 d . . . . .
H32 H 0.1045 0.1414 0.5877 0.043 Uiso 1 1 calc R U . . .
C42 C 0.1993(3) 0.10428(18) 0.5970(2) 0.0416(12) Uani 1 1 d . . . . .
H42 H 0.1974 0.0857 0.6328 0.050 Uiso 1 1 calc R U . . .
C52 C 0.2541(2) 0.10578(19) 0.5594(2) 0.0431(12) Uani 1 1 d . . . . .
H52 H 0.2961 0.0884 0.5655 0.052 Uiso 1 1 calc R U . . .
Al2 Al 0.27358(5) 0.25440(4) 1.01730(5) 0.0176(2) Uani 1 1 d . . . . .
Ti3 Ti 0.30390(3) 0.15266(3) 0.96462(3) 0.01808(14) Uani 1 1 d . . . . .
Ti4 Ti 0.36891(3) 0.31535(3) 1.10664(3) 0.01812(14) Uani 1 1 d . . . . .
Cl3 Cl 0.21441(5) 0.13287(4) 0.88881(4) 0.0286(2) Uani 1 1 d . . . . .
Cl4 Cl 0.30861(5) 0.38582(4) 1.13761(5) 0.0321(2) Uani 1 1 d . . . . .
O1E O 0.33719(11) 0.22236(10) 0.97375(10) 0.0183(5) Uani 1 1 d . . . . .
C1E C 0.39029(17) 0.23957(15) 0.93842(16) 0.0218(8) Uani 1 1 d . . . . .
H1E1 H 0.4359 0.2319 0.9587 0.026 Uiso 1 1 calc R U . . .
H1E2 H 0.3867 0.2752 0.9334 0.026 Uiso 1 1 calc R U . . .
C2E C 0.38239(19) 0.21501(15) 0.87773(16) 0.0240(8) Uani 1 1 d . . . . .
H2E1 H 0.3439 0.2296 0.8524 0.029 Uiso 1 1 calc R U . . .
H2E2 H 0.4251 0.2183 0.8564 0.029 Uiso 1 1 calc R U . . .
O2E O 0.36854(13) 0.16457(10) 0.88995(11) 0.0239(6) Uani 1 1 d . . . . .
C3E C 0.3744(2) 0.13397(17) 0.83774(17) 0.0313(10) Uani 1 1 d . . . . .
H3E1 H 0.3646 0.1002 0.8483 0.047 Uiso 1 1 calc R U . . .
H3E2 H 0.3414 0.1447 0.8050 0.047 Uiso 1 1 calc R U . . .
H3E3 H 0.4211 0.1362 0.8245 0.047 Uiso 1 1 calc R U . . .
O1F O 0.23290(11) 0.19474(10) 1.00596(10) 0.0191(5) Uani 1 1 d . . . . .
C1F C 0.16846(18) 0.18363(15) 1.02891(17) 0.0241(8) Uani 1 1 d . . . . .
H1F1 H 0.1756 0.1671 1.0684 0.029 Uiso 1 1 calc R U . . .
H1F2 H 0.1415 0.1619 1.0007 0.029 Uiso 1 1 calc R U . . .
C2F C 0.13067(18) 0.23113(15) 1.03587(17) 0.0242(8) Uani 1 1 d . . . . .
H2F1 H 0.1051 0.2404 0.9974 0.029 Uiso 1 1 calc R U . . .
H2F2 H 0.0977 0.2284 1.0676 0.029 Uiso 1 1 calc R U . . .
O2F O 0.18333(12) 0.26669(10) 1.05274(12) 0.0234(6) Uani 1 1 d . . . . .
C3F C 0.15942(19) 0.30746(16) 1.08541(17) 0.0270(9) Uani 1 1 d . . . . .
H3F1 H 0.1977 0.3298 1.0952 0.040 Uiso 1 1 calc R U . . .
H3F2 H 0.1233 0.3243 1.0606 0.040 Uiso 1 1 calc R U . . .
H3F3 H 0.1409 0.2961 1.1228 0.040 Uiso 1 1 calc R U . . .
O1G O 0.30805(12) 0.31624(10) 1.02623(11) 0.0199(5) Uani 1 1 d . . . . .
C1G C 0.29729(19) 0.35194(15) 0.98074(16) 0.0242(8) Uani 1 1 d . . . . .
H1G1 H 0.3369 0.3529 0.9553 0.029 Uiso 1 1 calc R U . . .
H1G2 H 0.2922 0.3844 0.9992 0.029 Uiso 1 1 calc R U . . .
C2G C 0.2324(2) 0.33841(15) 0.94302(17) 0.0269(9) Uani 1 1 d . . . . .
H2G1 H 0.1912 0.3498 0.9624 0.032 Uiso 1 1 calc R U . . .
H2G2 H 0.2323 0.3529 0.9022 0.032 Uiso 1 1 calc R U . . .
O2G O 0.23355(12) 0.28571(10) 0.93967(11) 0.0237(6) Uani 1 1 d . . . . .
C3G C 0.1852(2) 0.26741(18) 0.89326(18) 0.0350(10) Uani 1 1 d . . . . .
H3G1 H 0.1876 0.2318 0.8925 0.052 Uiso 1 1 calc R U . . .
H3G2 H 0.1387 0.2776 0.9016 0.052 Uiso 1 1 calc R U . . .
H3G3 H 0.1964 0.2803 0.8540 0.052 Uiso 1 1 calc R U . . .
O1H O 0.31871(11) 0.25177(9) 1.09406(10) 0.0175(5) Uani 1 1 d . . . . .
C1H C 0.31734(18) 0.21905(14) 1.14387(15) 0.0193(7) Uani 1 1 d . . . . .
H1H1 H 0.3606 0.2002 1.1483 0.023 Uiso 1 1 calc R U . . .
H1H2 H 0.2785 0.1961 1.1373 0.023 Uiso 1 1 calc R U . . .
C2H C 0.30909(18) 0.24899(15) 1.19978(16) 0.0219(8) Uani 1 1 d . . . . .
H2H1 H 0.2618 0.2621 1.1996 0.026 Uiso 1 1 calc R U . . .
H2H2 H 0.3182 0.2289 1.2365 0.026 Uiso 1 1 calc R U . . .
O2H O 0.35815(12) 0.28804(10) 1.19875(11) 0.0220(6) Uani 1 1 d . . . . .
C3H C 0.3579(2) 0.31747(17) 1.25211(17) 0.0329(10) Uani 1 1 d . . . . .
H3H1 H 0.3917 0.3436 1.2500 0.049 Uiso 1 1 calc R U . . .
H3H2 H 0.3121 0.3315 1.2550 0.049 Uiso 1 1 calc R U . . .
H3H3 H 0.3697 0.2973 1.2878 0.049 Uiso 1 1 calc R U . . .
C13 C 0.3322(2) 0.06916(16) 0.97287(17) 0.0281(9) Uani 1 1 d . . . . .
H13 H 0.3239 0.0481 0.9392 0.034 Uiso 1 1 calc R U . . .
C23 C 0.28587(19) 0.08004(15) 1.01708(17) 0.0250(8) Uani 1 1 d . . . . .
H23 H 0.2405 0.0677 1.0183 0.030 Uiso 1 1 calc R U . . .
C33 C 0.3185(2) 0.11206(15) 1.05861(17) 0.0275(9) Uani 1 1 d . . . . .
H33 H 0.2993 0.1250 1.0933 0.033 Uiso 1 1 calc R U . . .
C43 C 0.3846(2) 0.12196(17) 1.0403(2) 0.0359(11) Uani 1 1 d . . . . .
H43 H 0.4177 0.1430 1.0600 0.043 Uiso 1 1 calc R U . . .
C53 C 0.3928(2) 0.09519(17) 0.9880(2) 0.0345(11) Uani 1 1 d . . . . .
H53 H 0.4329 0.0947 0.9661 0.041 Uiso 1 1 calc R U . . .
C14 C 0.47557(18) 0.34682(15) 1.14139(17) 0.0240(8) Uani 1 1 d . . . . .
H14 H 0.4790 0.3659 1.1772 0.029 Uiso 1 1 calc R U . . .
C24 C 0.48383(17) 0.29656(15) 1.13823(17) 0.0231(8) Uani 1 1 d . . . . .
H24 H 0.4943 0.2756 1.1716 0.028 Uiso 1 1 calc R U . . .
C34 C 0.47407(17) 0.28211(15) 1.07727(17) 0.0227(8) Uani 1 1 d . . . . .
H34 H 0.4759 0.2498 1.0624 0.027 Uiso 1 1 calc R U . . .
C44 C 0.46098(18) 0.32459(16) 1.04237(17) 0.0247(8) Uani 1 1 d . . . . .
H44 H 0.4534 0.3258 0.9997 0.030 Uiso 1 1 calc R U . . .
C54 C 0.46121(19) 0.36457(16) 1.08175(17) 0.0259(8) Uani 1 1 d . . . . .
H54 H 0.4532 0.3975 1.0705 0.031 Uiso 1 1 calc R U . . .
Ti5 Ti 0.50772(3) 0.35204(3) 0.81346(3) 0.01585(13) Uani 1 1 d . . . . .
Ti6 Ti 0.56483(3) 0.35378(3) 0.71525(3) 0.01655(13) Uani 1 1 d . . . . .
Cl5 Cl 0.54007(4) 0.30353(4) 0.90093(4) 0.02098(18) Uani 1 1 d . . . . .
Cl6 Cl 0.38573(4) 0.34456(4) 0.82740(4) 0.02284(19) Uani 1 1 d . . . . .
Cl7 Cl 0.65508(4) 0.30002(4) 0.69020(4) 0.0262(2) Uani 1 1 d . . . . .
Cl8 Cl 0.51298(5) 0.35591(4) 0.61312(4) 0.0277(2) Uani 1 1 d . . . . .
O1I O 0.60583(11) 0.36231(10) 0.79857(10) 0.0176(5) Uani 1 1 d . . . . .
C1I C 0.67270(17) 0.36371(15) 0.82896(16) 0.0222(8) Uani 1 1 d . . . . .
H1I1 H 0.7070 0.3526 0.8012 0.027 Uiso 1 1 calc R U . . .
H1I2 H 0.6744 0.3414 0.8640 0.027 Uiso 1 1 calc R U . . .
C2I C 0.69022(19) 0.41383(16) 0.85011(16) 0.0249(8) Uani 1 1 d . . . . .
H2I1 H 0.6555 0.4254 0.8772 0.030 Uiso 1 1 calc R U . . .
H2I2 H 0.7356 0.4138 0.8731 0.030 Uiso 1 1 calc R U . . .
O2I O 0.69181(13) 0.44547(10) 0.79910(11) 0.0253(6) Uani 1 1 d . . . . .
C3I C 0.6956(2) 0.49553(16) 0.81667(19) 0.0338(10) Uani 1 1 d . . . . .
H3I1 H 0.6965 0.5160 0.7806 0.051 Uiso 1 1 calc R U . . .
H3I2 H 0.6553 0.5039 0.8385 0.051 Uiso 1 1 calc R U . . .
H3I3 H 0.7374 0.5010 0.8429 0.051 Uiso 1 1 calc R U . . .
O1J O 0.51022(11) 0.30117(9) 0.74993(10) 0.0177(5) Uani 1 1 d . . . . .
C1J C 0.49639(18) 0.25109(14) 0.74061(16) 0.0217(8) Uani 1 1 d . . . . .
H1J1 H 0.4923 0.2441 0.6968 0.026 Uiso 1 1 calc R U . . .
H1J2 H 0.4522 0.2427 0.7573 0.026 Uiso 1 1 calc R U . . .
C2J C 0.55371(19) 0.22038(15) 0.77118(17) 0.0243(8) Uani 1 1 d . . . . .
H2J1 H 0.5930 0.2197 0.7453 0.029 Uiso 1 1 calc R U . . .
H2J2 H 0.5696 0.2357 0.8100 0.029 Uiso 1 1 calc R U . . .
O2J O 0.53286(14) 0.17176(11) 0.78225(13) 0.0308(6) Uani 1 1 d . . . . .
C3J C 0.5249(2) 0.14364(18) 0.7287(2) 0.0447(12) Uani 1 1 d . . . . .
H3J1 H 0.5106 0.1106 0.7386 0.067 Uiso 1 1 calc R U . . .
H3J2 H 0.4899 0.1585 0.7007 0.067 Uiso 1 1 calc R U . . .
H3J3 H 0.5687 0.1423 0.7098 0.067 Uiso 1 1 calc R U . . .
O1K O 0.49222(11) 0.39741(9) 0.74379(10) 0.0180(5) Uani 1 1 d . . . . .
C1K C 0.44567(18) 0.43271(15) 0.72001(17) 0.0237(8) Uani 1 1 d . . . . .
H1K1 H 0.4012 0.4287 0.7384 0.028 Uiso 1 1 calc R U . . .
H1K2 H 0.4375 0.4277 0.6759 0.028 Uiso 1 1 calc R U . . .
C2K C 0.4717(2) 0.48342(16) 0.73163(17) 0.0284(9) Uani 1 1 d . . . . .
H2K1 H 0.5165 0.4878 0.7140 0.034 Uiso 1 1 calc R U . . .
H2K2 H 0.4387 0.5072 0.7126 0.034 Uiso 1 1 calc R U . . .
O2K O 0.47928(17) 0.49118(11) 0.79541(13) 0.0400(8) Uani 1 1 d . . . . .
C3K C 0.4952(3) 0.54009(18) 0.8106(2) 0.0546(15) Uani 1 1 d . . . . .
H3K1 H 0.4999 0.5436 0.8546 0.082 Uiso 1 1 calc R U . . .
H3K2 H 0.5385 0.5492 0.7938 0.082 Uiso 1 1 calc R U . . .
H3K3 H 0.4583 0.5613 0.7938 0.082 Uiso 1 1 calc R U . . .
O1L O 0.51077(13) 0.41664(10) 0.86630(11) 0.0229(6) Uani 1 1 d . . . . .
C1L C 0.4906(2) 0.42696(16) 0.92651(17) 0.0284(9) Uani 1 1 d . . . . .
H1L1 H 0.4727 0.3970 0.9444 0.034 Uiso 1 1 calc R U . . .
H1L2 H 0.4534 0.4515 0.9243 0.034 Uiso 1 1 calc R U . . .
C2L C 0.5505(2) 0.44558(16) 0.96573(16) 0.0267(9) Uani 1 1 d . . . . .
H2L1 H 0.5367 0.4510 1.0072 0.032 Uiso 1 1 calc R U . . .
H2L2 H 0.5882 0.4214 0.9676 0.032 Uiso 1 1 calc R U . . .
O2L O 0.57346(13) 0.49003(11) 0.94116(11) 0.0259(6) Uani 1 1 d . . . . .
C3L C 0.6357(2) 0.50688(18) 0.97194(19) 0.0343(10) Uani 1 1 d . . . . .
H3L1 H 0.6497 0.5374 0.9537 0.051 Uiso 1 1 calc R U . . .
H3L2 H 0.6283 0.5123 1.0146 0.051 Uiso 1 1 calc R U . . .
H3L3 H 0.6718 0.4825 0.9686 0.051 Uiso 1 1 calc R U . . .
O1M O 0.62648(12) 0.41511(10) 0.69719(11) 0.0232(6) Uani 1 1 d . . . . .
C1M C 0.6602(2) 0.42950(16) 0.64453(16) 0.0261(9) Uani 1 1 d . . . . .
H1M1 H 0.6484 0.4064 0.6112 0.031 Uiso 1 1 calc R U . . .
H1M2 H 0.7107 0.4286 0.6536 0.031 Uiso 1 1 calc R U . . .
C2M C 0.6386(2) 0.47986(16) 0.62534(17) 0.0315(10) Uani 1 1 d . . . . .
H2M1 H 0.6627 0.4898 0.5896 0.038 Uiso 1 1 calc R U . . .
H2M2 H 0.5885 0.4806 0.6144 0.038 Uiso 1 1 calc R U . . .
O2M O 0.65521(16) 0.51204(12) 0.67384(13) 0.0378(7) Uani 1 1 d . . . . .
C3M C 0.6306(3) 0.55991(18) 0.6612(2) 0.0499(13) Uani 1 1 d . . . . .
H3M1 H 0.6432 0.5810 0.6958 0.075 Uiso 1 1 calc R U . . .
H3M2 H 0.6513 0.5724 0.6254 0.075 Uiso 1 1 calc R U . . .
H3M3 H 0.5805 0.5592 0.6538 0.075 Uiso 1 1 calc R U . . .
Ti7 Ti 0.03192(3) 0.36799(3) 0.77028(3) 0.01781(13) Uani 1 1 d . . . . .
Ti8 Ti -0.02793(3) 0.36161(3) 0.86682(3) 0.02153(15) Uani 1 1 d . . . . .
Cl9 Cl -0.00228(5) 0.32781(4) 0.67688(4) 0.0275(2) Uani 1 1 d . . . . .
Cl10 Cl 0.15304(4) 0.35979(4) 0.75812(4) 0.0292(2) Uani 1 1 d . . . . .
Cl11 Cl 0.02315(5) 0.33615(4) 0.96411(4) 0.0306(2) Uani 1 1 d . . . . .
Cl12 Cl -0.13799(5) 0.32339(5) 0.87942(5) 0.0495(4) Uani 1 1 d . . . . .
O1N O 0.01561(12) 0.30943(10) 0.82044(11) 0.0210(5) Uani 1 1 d . . . . .
C1N C 0.0093(2) 0.25935(16) 0.8080(2) 0.0370(10) Uani 1 1 d D . . . .
H1N1 H 0.0528 0.2470 0.7933 0.044 Uiso 1 1 calc R U . A 11
H1N2 H -0.0278 0.2541 0.7758 0.044 Uiso 1 1 calc R U . A 11
C2N C -0.0067(9) 0.2321(2) 0.8630(4) 0.059(3) Uani 0.7 1 d D . P B 11
H2N1 H 0.0326 0.2357 0.8934 0.071 Uiso 0.7 1 calc R U P B 11
H2N2 H -0.0471 0.2475 0.8798 0.071 Uiso 0.7 1 calc R U P B 11
O2N O -0.0209(2) 0.18155(17) 0.8551(2) 0.0388(10) Uani 0.7 1 d D . P B 11
C3N C 0.0339(10) 0.1486(9) 0.8691(9) 0.081(4) Uani 0.7 1 d D . P B 11
H3N1 H 0.0212 0.1163 0.8533 0.121 Uiso 0.7 1 calc R U P B 11
H3N2 H 0.0433 0.1467 0.9130 0.121 Uiso 0.7 1 calc R U P B 11
H3N3 H 0.0752 0.1599 0.8507 0.121 Uiso 0.7 1 calc R U P B 11
C2NN C 0.011(2) 0.2223(5) 0.8567(7) 0.059(3) Uani 0.3 1 d D . P B 12
H2N3 H 0.0510 0.2277 0.8862 0.071 Uiso 0.3 1 calc R U P B 12
H2N4 H -0.0315 0.2234 0.8783 0.071 Uiso 0.3 1 calc R U P B 12
O2NN O 0.0173(5) 0.1765(4) 0.8268(5) 0.0388(10) Uani 0.3 1 d D . P B 12
C3NN C 0.018(3) 0.149(2) 0.881(2) 0.081(4) Uani 0.3 1 d D . P B 12
H3N4 H 0.0532 0.1618 0.9109 0.121 Uiso 0.3 1 calc R U P B 12
H3N5 H 0.0296 0.1147 0.8726 0.121 Uiso 0.3 1 calc R U P B 12
H3N6 H -0.0269 0.1500 0.8978 0.121 Uiso 0.3 1 calc R U P B 12
O1O O -0.06392(11) 0.38531(10) 0.78585(11) 0.0208(6) Uani 1 1 d . . . . .
C1O C -0.12782(18) 0.39389(15) 0.75309(17) 0.0246(8) Uani 1 1 d . . . . .
H1O1 H -0.1635 0.3731 0.7694 0.030 Uiso 1 1 d R U . C .
H1O2 H -0.1241 0.3849 0.7103 0.030 Uiso 1 1 d R U . . .
C2O C -0.1512(3) 0.4445(2) 0.7583(3) 0.0250(11) Uani 0.8 1 d . . P C 15
H2O1 H -0.1972 0.4485 0.7370 0.030 Uiso 0.8 1 calc R U P C 15
H2O2 H -0.1545 0.4530 0.8013 0.030 Uiso 0.8 1 calc R U P C 15
O2O O -0.10228(17) 0.47570(15) 0.73190(17) 0.0311(8) Uani 0.8 1 d . . P C 15
C3O C -0.1260(3) 0.5250(2) 0.7282(3) 0.0465(15) Uani 0.8 1 d . . P C 15
H3O1 H -0.1685 0.5266 0.7019 0.070 Uiso 0.8 1 calc R U P C 15
H3O2 H -0.0909 0.5454 0.7115 0.070 Uiso 0.8 1 calc R U P C 15
H3O3 H -0.1349 0.5366 0.7686 0.070 Uiso 0.8 1 calc R U P C 15
C2OO C -0.1314(14) 0.4530(11) 0.7433(11) 0.0250(11) Uani 0.2 1 d . . P C 16
H2O3 H -0.0924 0.4641 0.7206 0.030 Uiso 0.2 1 calc R U P C 16
H2O4 H -0.1748 0.4621 0.7202 0.030 Uiso 0.2 1 calc R U P C 16
O2OO O -0.1280(8) 0.4743(6) 0.8015(7) 0.037(4) Uani 0.2 1 d . . P C 16
C3OO C -0.1139(12) 0.5258(9) 0.7986(13) 0.0465(15) Uani 0.2 1 d . . P C 16
H3O4 H -0.0690 0.5309 0.7824 0.070 Uiso 0.2 1 calc R U P C 16
H3O5 H -0.1133 0.5398 0.8392 0.070 Uiso 0.2 1 calc R U P C 16
H3O6 H -0.1496 0.5417 0.7723 0.070 Uiso 0.2 1 calc R U P C 16
O1P O 0.05306(12) 0.40104(10) 0.84850(11) 0.0222(6) Uani 1 1 d . . . . .
C1P C 0.1058(6) 0.4304(6) 0.8749(3) 0.0278(11) Uani 0.7 1 d . . P D 13
H1P1 H 0.1502 0.4203 0.8598 0.033 Uiso 0.7 1 calc R U P D 13
H1P2 H 0.1089 0.4256 0.9192 0.033 Uiso 0.7 1 calc R U P D 13
C2P C 0.0945(4) 0.4828(3) 0.8615(3) 0.0278(11) Uani 0.7 1 d . . P D 13
H2P1 H 0.0897 0.4879 0.8172 0.033 Uiso 0.7 1 calc R U P D 13
H2P2 H 0.1347 0.5019 0.8781 0.033 Uiso 0.7 1 calc R U P D 13
O2P O 0.0314(2) 0.49995(15) 0.88869(18) 0.0301(8) Uani 0.7 1 d . . P D 13
C3P C 0.0114(4) 0.5471(3) 0.8680(4) 0.059(2) Uani 0.7 1 d . . P D 13
H3P1 H 0.0471 0.5706 0.8812 0.089 Uiso 0.7 1 calc R U P D 13
H3P2 H -0.0320 0.5562 0.8848 0.089 Uiso 0.7 1 calc R U P D 13
H3P3 H 0.0051 0.5470 0.8238 0.089 Uiso 0.7 1 calc R U P D 13
C1PP C 0.1019(16) 0.4296(15) 0.8881(9) 0.0278(11) Uani 0.3 1 d . . P D 14
H1P3 H 0.1496 0.4233 0.8778 0.033 Uiso 0.3 1 calc R U P D 14
H1P4 H 0.0979 0.4206 0.9308 0.033 Uiso 0.3 1 calc R U P D 14
C2PP C 0.0841(11) 0.4825(9) 0.8783(8) 0.0278(11) Uani 0.3 1 d . . P D 14
H2P3 H 0.0360 0.4880 0.8881 0.033 Uiso 0.3 1 calc R U P D 14
H2P4 H 0.1143 0.5025 0.9060 0.033 Uiso 0.3 1 calc R U P D 14
O2PP O 0.0912(5) 0.4964(4) 0.8218(4) 0.0301(8) Uani 0.3 1 d . . P D 14
C3PP C 0.0983(10) 0.5500(6) 0.8151(10) 0.059(2) Uani 0.3 1 d . . P D 14
H3P4 H 0.0607 0.5663 0.8339 0.089 Uiso 0.3 1 calc R U P D 14
H3P5 H 0.0965 0.5583 0.7721 0.089 Uiso 0.3 1 calc R U P D 14
H3P6 H 0.1424 0.5605 0.8347 0.089 Uiso 0.3 1 calc R U P D 14
O1R O 0.03001(14) 0.43657(11) 0.72219(12) 0.0304(7) Uani 1 1 d . . . . .
C1R C 0.0583(3) 0.44293(18) 0.6640(2) 0.0458(13) Uani 1 1 d . . . . .
H1R1 H 0.0320 0.4229 0.6334 0.055 Uiso 1 1 calc R U . . .
H1R2 H 0.1067 0.4317 0.6666 0.055 Uiso 1 1 calc R U . . .
C2R C 0.0552(2) 0.49588(18) 0.6449(2) 0.0420(12) Uani 1 1 d . . . . .
H2R1 H 0.0835 0.5153 0.6749 0.050 Uiso 1 1 calc R U . . .
H2R2 H 0.0757 0.4991 0.6056 0.050 Uiso 1 1 calc R U . . .
O2R O -0.01157(16) 0.51523(12) 0.63955(14) 0.0395(8) Uani 1 1 d . . . . .
C3R C -0.0555(3) 0.4932(2) 0.5934(2) 0.0571(15) Uani 1 1 d . . . . .
H3R1 H -0.1010 0.5084 0.5922 0.086 Uiso 1 1 calc R U . . .
H3R2 H -0.0359 0.4976 0.5543 0.086 Uiso 1 1 calc R U . . .
H3R3 H -0.0597 0.4584 0.6019 0.086 Uiso 1 1 calc R U . . .
O1S O -0.06217(17) 0.42705(12) 0.90689(13) 0.0432(9) Uani 1 1 d . . . . .
C1S C -0.0878(7) 0.4346(5) 0.9676(5) 0.039(3) Uani 0.65 1 d . . P E 1
H1S1 H -0.1101 0.4045 0.9808 0.047 Uiso 0.65 1 calc R U P E 1
H1S2 H -0.0487 0.4420 0.9971 0.047 Uiso 0.65 1 calc R U P E 1
C2S C -0.1377(6) 0.4750(4) 0.9662(5) 0.0449(16) Uani 0.65 1 d . . P E 1
H2S1 H -0.1730 0.4696 0.9326 0.054 Uiso 0.65 1 calc R U P E 1
H2S2 H -0.1611 0.4750 1.0044 0.054 Uiso 0.65 1 calc R U P E 1
O2S O -0.1080(3) 0.51856(19) 0.9593(2) 0.0417(12) Uani 0.65 1 d . . P E 1
C3S C -0.1653(7) 0.5532(4) 0.9567(5) 0.0449(16) Uani 0.65 1 d . . P E 1
H3S1 H -0.1944 0.5481 0.9194 0.067 Uiso 0.65 1 calc R U P E 1
H3S2 H -0.1472 0.5864 0.9575 0.067 Uiso 0.65 1 calc R U P E 1
H3S3 H -0.1926 0.5481 0.9915 0.067 Uiso 0.65 1 calc R U P E 1
C1SS C -0.1090(15) 0.4238(10) 0.9547(12) 0.039(3) Uani 0.35 1 d . . P E 2
H1S3 H -0.0902 0.4020 0.9874 0.047 Uiso 0.35 1 calc R U P E 2
H1S4 H -0.1543 0.4112 0.9389 0.047 Uiso 0.35 1 calc R U P E 2
C2SS C -0.1152(12) 0.4737(8) 0.9770(11) 0.0449(16) Uani 0.35 1 d . . P E 2
H2S3 H -0.1382 0.4735 1.0154 0.054 Uiso 0.35 1 calc R U P E 2
H2S4 H -0.0690 0.4881 0.9850 0.054 Uiso 0.35 1 calc R U P E 2
O2SS O -0.1553(5) 0.5028(3) 0.9322(4) 0.041(2) Uani 0.35 1 d . . P E 2
C3SS C -0.1492(15) 0.5582(7) 0.9421(9) 0.0449(16) Uani 0.35 1 d . . P E 2
H3S4 H -0.1776 0.5679 0.9748 0.067 Uiso 0.35 1 calc R U P E 2
H3S5 H -0.1651 0.5752 0.9049 0.067 Uiso 0.35 1 calc R U P E 2
H3S6 H -0.1011 0.5667 0.9530 0.067 Uiso 0.35 1 calc R U P E 2
O1T O 0.1968(2) -0.06868(18) 0.6127(2) 0.0509(12) Uiso 0.717(3) 1 d D . P F 4
H1T H 0.2289 -0.0842 0.6313 0.076 Uiso 0.717(3) 1 calc R U P F 4
C1T C 0.1848(4) -0.0242(2) 0.6443(3) 0.055(2) Uiso 0.717(3) 1 d D . P F 4
H1T1 H 0.1354 -0.0214 0.6514 0.066 Uiso 0.717(3) 1 calc R U P F 4
H1T2 H 0.1973 0.0039 0.6193 0.066 Uiso 0.717(3) 1 calc R U P F 4
C2T C 0.2269(3) -0.02320(19) 0.7035(3) 0.0387(15) Uiso 0.717(3) 1 d D . P F 4
H2T1 H 0.2173 -0.0521 0.7280 0.046 Uiso 0.717(3) 1 calc R U P F 4
H2T2 H 0.2766 -0.0224 0.6971 0.046 Uiso 0.717(3) 1 calc R U P F 4
O2T O 0.2063(2) 0.02053(17) 0.7328(2) 0.0480(11) Uiso 0.717(3) 1 d D . P F 4
C3T C 0.2446(4) 0.0261(3) 0.7903(3) 0.064(2) Uiso 0.717(3) 1 d D . P F 4
H3T1 H 0.2226 0.0072 0.8209 0.097 Uiso 0.717(3) 1 calc R U P F 4
H3T2 H 0.2455 0.0605 0.8018 0.097 Uiso 0.717(3) 1 calc R U P F 4
H3T3 H 0.2917 0.0145 0.7872 0.097 Uiso 0.717(3) 1 calc R U P F 4
O1TT O 0.2879(7) -0.0019(5) 0.8301(5) 0.0509(12) Uiso 0.283(3) 1 d D . P F 5
H1TT H 0.2858 -0.0322 0.8258 0.076 Uiso 0.283(3) 1 calc R U P F 5
C1TT C 0.2854(9) 0.0209(6) 0.7716(5) 0.055(2) Uiso 0.283(3) 1 d D . P F 5
H1T3 H 0.3316 0.0235 0.7560 0.066 Uiso 0.283(3) 1 calc R U P F 5
H1T4 H 0.2639 0.0535 0.7720 0.066 Uiso 0.283(3) 1 calc R U P F 5
C2TT C 0.2408(8) -0.0151(6) 0.7366(4) 0.0387(15) Uiso 0.283(3) 1 d D . P F 5
H2T3 H 0.2565 -0.0487 0.7459 0.046 Uiso 0.283(3) 1 calc R U P F 5
H2T4 H 0.1924 -0.0120 0.7469 0.046 Uiso 0.283(3) 1 calc R U P F 5
O2TT O 0.2466(6) -0.0043(5) 0.6737(4) 0.0480(11) Uiso 0.283(3) 1 d D . P F 5
C3TT C 0.2002(10) -0.0343(8) 0.6365(10) 0.064(2) Uiso 0.283(3) 1 d D . P F 5
H3T4 H 0.2009 -0.0675 0.6525 0.097 Uiso 0.283(3) 1 calc R U P F 5
H3T5 H 0.2146 -0.0347 0.5951 0.097 Uiso 0.283(3) 1 calc R U P F 5
H3T6 H 0.1535 -0.0211 0.6365 0.097 Uiso 0.283(3) 1 calc R U P F 5
C1U C 0.6435(3) 0.5004(2) 0.4324(3) 0.0690(18) Uani 1 1 d . . . . .
H1U1 H 0.6270 0.5324 0.4182 0.104 Uiso 1 1 calc R U . . .
H1U2 H 0.6590 0.4818 0.3983 0.104 Uiso 1 1 calc R U . . .
H1U3 H 0.6819 0.5046 0.4629 0.104 Uiso 1 1 calc R U . . .
C2U C 0.5818(3) 0.4715(3) 0.4616(3) 0.088(3) Uani 1 1 d . . . . .
H2U1 H 0.5567 0.4510 0.4308 0.105 Uiso 1 1 calc R U . . .
H2U2 H 0.6003 0.4505 0.4951 0.105 Uiso 1 1 calc R U . . .
C3U C 0.5320(4) 0.5118(3) 0.4860(3) 0.087(3) Uani 1 1 d . . . . .
H3U1 H 0.5578 0.5317 0.5171 0.104 Uiso 1 1 calc R U . . .
H3U2 H 0.5160 0.5335 0.4524 0.104 Uiso 1 1 calc R U . . .
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'
Al Al 0.0645 0.0514 '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
O1B Al1 O1C 176.06(13) .
O1B Al1 O1D 104.39(12) .
O1C Al1 O1D 79.45(12) .
O1B Al1 O1A 78.31(12) .
O1C Al1 O1A 102.03(12) .
O1D Al1 O1A 100.04(12) .
O1B Al1 O2B 79.60(12) .
O1C Al1 O2B 99.75(12) .
O1D Al1 O2B 89.07(11) .
O1A Al1 O2B 157.58(14) .
O1B Al1 O2C 95.85(12) .
O1C Al1 O2C 80.22(12) .
O1D Al1 O2C 157.88(13) .
O1A Al1 O2C 92.63(11) .
O2B Al1 O2C 85.86(11) .
O1B Al1 Ti2 143.39(9) .
O1C Al1 Ti2 40.44(8) .
O1D Al1 Ti2 39.02(8) .
O1A Al1 Ti2 104.54(10) .
O2B Al1 Ti2 95.45(10) .
O2C Al1 Ti2 120.14(10) .
O1B Al1 Ti1 39.79(8) .
O1C Al1 Ti1 140.84(9) .
O1D Al1 Ti1 101.78(9) .
O1A Al1 Ti1 38.86(8) .
O2B Al1 Ti1 119.35(10) .
O2C Al1 Ti1 99.46(9) .
Ti2 Al1 Ti1 129.27(4) .
O1A Ti1 O1B 69.44(10) .
O1A Ti1 O2A 74.16(10) .
O1B Ti1 O2A 134.00(10) .
O1A Ti1 C31 140.06(14) .
O1B Ti1 C31 136.27(12) .
O2A Ti1 C31 89.71(12) .
O1A Ti1 C21 105.23(13) .
O1B Ti1 C21 135.65(12) .
O2A Ti1 C21 80.35(11) .
C31 Ti1 C21 35.09(15) .
O1A Ti1 C41 146.24(13) .
O1B Ti1 C41 101.10(12) .
O2A Ti1 C41 124.62(12) .
C31 Ti1 C41 35.31(13) .
C21 Ti1 C41 58.06(14) .
O1A Ti1 C11 91.46(13) .
O1B Ti1 C11 101.14(12) .
O2A Ti1 C11 107.03(12) .
C31 Ti1 C11 58.13(15) .
C21 Ti1 C11 34.66(13) .
C41 Ti1 C11 57.66(15) .
O1A Ti1 C51 112.13(13) .
O1B Ti1 C51 83.21(11) .
O2A Ti1 C51 137.54(12) .
C31 Ti1 C51 57.78(13) .
C21 Ti1 C51 57.26(13) .
C41 Ti1 C51 34.37(14) .
C11 Ti1 C51 34.29(14) .
O1A Ti1 Cl1 121.48(8) .
O1B Ti1 Cl1 88.94(8) .
O2A Ti1 Cl1 86.80(8) .
C31 Ti1 Cl1 92.98(12) .
C21 Ti1 Cl1 125.66(11) .
C41 Ti1 Cl1 89.60(12) .
C11 Ti1 Cl1 146.91(11) .
C51 Ti1 Cl1 118.51(11) .
O1A Ti1 Al1 34.93(7) .
O1B Ti1 Al1 34.80(8) .
O2A Ti1 Al1 106.53(8) .
C31 Ti1 Al1 151.54(10) .
C21 Ti1 Al1 123.54(11) .
C41 Ti1 Al1 126.05(10) .
C11 Ti1 Al1 94.27(10) .
C51 Ti1 Al1 95.95(10) .
Cl1 Ti1 Al1 110.76(4) .
O1D Ti2 O1C 69.94(10) .
O1D Ti2 O2D 75.00(10) .
O1C Ti2 O2D 131.84(12) .
O1D Ti2 C42 135.94(15) .
O1C Ti2 C42 139.87(14) .
O2D Ti2 C42 88.20(15) .
O1D Ti2 C32 101.68(15) .
O1C Ti2 C32 135.10(13) .
O2D Ti2 C32 83.20(13) .
C42 Ti2 C32 35.02(17) .
O1D Ti2 C52 147.39(14) .
O1C Ti2 C52 105.56(15) .
O2D Ti2 C52 121.57(16) .
C42 Ti2 C52 34.79(16) .
C32 Ti2 C52 57.67(17) .
O1D Ti2 C22 91.26(13) .
O1C Ti2 C22 100.43(13) .
O2D Ti2 C22 112.48(14) .
C42 Ti2 C22 57.74(16) .
C32 Ti2 C22 34.69(15) .
C52 Ti2 C22 57.07(16) .
O1D Ti2 C12 114.60(14) .
O1C Ti2 C12 85.40(13) .
O2D Ti2 C12 140.16(14) .
C42 Ti2 C12 57.32(16) .
C32 Ti2 C12 57.24(15) .
C52 Ti2 C12 34.05(16) .
C22 Ti2 C12 34.14(15) .
O1D Ti2 Cl2 124.62(8) .
O1C Ti2 Cl2 87.97(8) .
O2D Ti2 Cl2 85.67(8) .
C42 Ti2 Cl2 93.42(13) .
C32 Ti2 Cl2 127.24(13) .
C52 Ti2 Cl2 86.50(12) .
C22 Ti2 Cl2 143.57(12) .
C12 Ti2 Cl2 113.24(12) .
O1D Ti2 Al1 34.86(7) .
O1C Ti2 Al1 35.08(7) .
O2D Ti2 Al1 104.26(9) .
C42 Ti2 Al1 154.94(12) .
C32 Ti2 Al1 123.82(13) .
C52 Ti2 Al1 132.83(13) .
C22 Ti2 Al1 97.23(12) .
C12 Ti2 Al1 102.00(12) .
Cl2 Ti2 Al1 108.92(4) .
C1A O1A Al1 136.1(2) .
C1A O1A Ti1 117.7(2) .
Al1 O1A Ti1 106.20(12) .
O1A C1A C2A 107.1(3) .
O1A C1A H1A1 110.3 .
C2A C1A H1A1 110.3 .
O1A C1A H1A2 110.3 .
C2A C1A H1A2 110.3 .
H1A1 C1A H1A2 108.6 .
O2A C2A C1A 106.0(3) .
O2A C2A H2A1 110.5 .
C1A C2A H2A1 110.5 .
O2A C2A H2A2 110.5 .
C1A C2A H2A2 110.5 .
H2A1 C2A H2A2 108.7 .
C2A O2A C3A 113.4(3) .
C2A O2A Ti1 114.5(2) .
C3A O2A Ti1 125.7(2) .
O2A C3A H3A1 109.5 .
O2A C3A H3A2 109.5 .
H3A1 C3A H3A2 109.5 .
O2A C3A H3A3 109.5 .
H3A1 C3A H3A3 109.5 .
H3A2 C3A H3A3 109.5 .
C1B O1B Al1 121.7(2) .
C1B O1B Ti1 132.6(2) .
Al1 O1B Ti1 105.41(12) .
O1B C1B C2B 106.8(3) .
O1B C1B H1B1 110.4 .
C2B C1B H1B1 110.4 .
O1B C1B H1B2 110.4 .
C2B C1B H1B2 110.4 .
H1B1 C1B H1B2 108.6 .
O2B C2B C1B 105.3(3) .
O2B C2B H2B1 110.7 .
C1B C2B H2B1 110.7 .
O2B C2B H2B2 110.7 .
C1B C2B H2B2 110.7 .
H2B1 C2B H2B2 108.8 .
C2B O2B C3B 112.0(3) .
C2B O2B Al1 112.7(2) .
C3B O2B Al1 124.5(2) .
O2B C3B H3B1 109.5 .
O2B C3B H3B2 109.5 .
H3B1 C3B H3B2 109.5 .
O2B C3B H3B3 109.5 .
H3B1 C3B H3B3 109.5 .
H3B2 C3B H3B3 109.5 .
C1C O1C Al1 121.0(3) .
C1C O1C Ti2 132.4(3) .
Al1 O1C Ti2 104.49(11) .
O1C C1C C2C 107.7(3) .
O1C C1C H1C1 110.2 .
C2C C1C H1C1 110.2 .
O1C C1C H1C2 110.2 .
C2C C1C H1C2 110.2 .
H1C1 C1C H1C2 108.5 .
O2C C2C C1C 106.9(3) .
O2C C2C H2C1 110.3 .
C1C C2C H2C1 110.3 .
O2C C2C H2C2 110.3 .
C1C C2C H2C2 110.3 .
H2C1 C2C H2C2 108.6 .
C3C O2C C2C 111.8(3) .
C3C O2C Al1 126.9(2) .
C2C O2C Al1 112.4(2) .
O2C C3C H3C1 109.5 .
O2C C3C H3C2 109.5 .
H3C1 C3C H3C2 109.5 .
O2C C3C H3C3 109.5 .
H3C1 C3C H3C3 109.5 .
H3C2 C3C H3C3 109.5 .
C1D O1D Al1 130.2(3) .
C1D O1D Ti2 119.0(2) .
Al1 O1D Ti2 106.12(11) .
O1D C1D C2D 108.3(3) .
O1D C1D H1D1 110.0 .
C2D C1D H1D1 110.0 .
O1D C1D H1D2 110.0 .
C2D C1D H1D2 110.0 .
H1D1 C1D H1D2 108.4 .
O2D C2D C1D 106.2(3) .
O2D C2D H2D1 110.5 .
C1D C2D H2D1 110.5 .
O2D C2D H2D2 110.5 .
C1D C2D H2D2 110.5 .
H2D1 C2D H2D2 108.7 .
C3D O2D C2D 111.4(3) .
C3D O2D Ti2 127.5(3) .
C2D O2D Ti2 113.4(2) .
O2D C3D H3D1 109.5 .
O2D C3D H3D2 109.5 .
H3D1 C3D H3D2 109.5 .
O2D C3D H3D3 109.5 .
H3D1 C3D H3D3 109.5 .
H3D2 C3D H3D3 109.5 .
C51 C11 C21 107.8(4) .
C51 C11 Ti1 73.4(2) .
C21 C11 Ti1 71.8(2) .
C51 C11 H11 126.1 .
C21 C11 H11 126.1 .
Ti1 C11 H11 120.5 .
C11 C21 C31 108.2(4) .
C11 C21 Ti1 73.6(2) .
C31 C21 Ti1 71.4(2) .
C11 C21 H21 125.9 .
C31 C21 H21 125.9 .
Ti1 C21 H21 120.9 .
C21 C31 C41 107.6(4) .
C21 C31 Ti1 73.5(2) .
C41 C31 Ti1 73.4(2) .
C21 C31 H31 126.2 .
C41 C31 H31 126.2 .
Ti1 C31 H31 118.8 .
C51 C41 C31 107.7(4) .
C51 C41 Ti1 74.2(2) .
C31 C41 Ti1 71.3(2) .
C51 C41 H41 126.1 .
C31 C41 H41 126.1 .
Ti1 C41 H41 120.2 .
C41 C51 C11 108.7(3) .
C41 C51 Ti1 71.4(2) .
C11 C51 Ti1 72.3(2) .
C41 C51 H51 125.7 .
C11 C51 H51 125.7 .
Ti1 C51 H51 122.3 .
C52 C12 C22 108.2(4) .
C52 C12 Ti2 71.9(3) .
C22 C12 Ti2 71.9(2) .
C52 C12 H12 125.9 .
C22 C12 H12 125.9 .
Ti2 C12 H12 122.0 .
C12 C22 C32 108.2(4) .
C12 C22 Ti2 74.0(2) .
C32 C22 Ti2 71.7(2) .
C12 C22 H22 125.9 .
C32 C22 H22 125.9 .
Ti2 C22 H22 120.2 .
C22 C32 C42 107.8(4) .
C22 C32 Ti2 73.6(2) .
C42 C32 Ti2 72.4(3) .
C22 C32 H32 126.1 .
C42 C32 H32 126.1 .
Ti2 C32 H32 119.7 .
C52 C42 C32 107.5(4) .
C52 C42 Ti2 73.6(3) .
C32 C42 Ti2 72.5(3) .
C52 C42 H42 126.3 .
C32 C42 H42 126.3 .
Ti2 C42 H42 119.5 .
C12 C52 C42 108.3(4) .
C12 C52 Ti2 74.0(3) .
C42 C52 Ti2 71.6(3) .
C12 C52 H52 125.8 .
C42 C52 H52 125.8 .
Ti2 C52 H52 120.3 .
O1F Al2 O1G 175.57(12) .
O1F Al2 O1E 78.52(11) .
O1G Al2 O1E 104.14(12) .
O1F Al2 O1H 105.19(12) .
O1G Al2 O1H 77.99(12) .
O1E Al2 O1H 99.75(11) .
O1F Al2 O2F 79.74(11) .
O1G Al2 O2F 97.24(12) .
O1E Al2 O2F 157.61(13) .
O1H Al2 O2F 91.01(11) .
O1F Al2 O2G 97.32(12) .
O1G Al2 O2G 79.27(12) .
O1E Al2 O2G 89.41(11) .
O1H Al2 O2G 156.95(13) .
O2F Al2 O2G 88.11(11) .
O1F Al2 Ti3 39.95(8) .
O1G Al2 Ti3 142.94(9) .
O1E Al2 Ti3 38.83(8) .
O1H Al2 Ti3 102.66(9) .
O2F Al2 Ti3 119.68(9) .
O2G Al2 Ti3 97.74(9) .
O1F Al2 Ti4 143.47(9) .
O1G Al2 Ti4 39.96(8) .
O1E Al2 Ti4 101.42(8) .
O1H Al2 Ti4 38.37(8) .
O2F Al2 Ti4 99.19(9) .
O2G Al2 Ti4 119.20(9) .
Ti3 Al2 Ti4 127.22(4) .
O1E Ti3 O1F 69.29(10) .
O1E Ti3 O2E 74.66(10) .
O1F Ti3 O2E 134.07(11) .
O1E Ti3 C23 144.22(12) .
O1F Ti3 C23 97.30(12) .
O2E Ti3 C23 128.32(13) .
O1E Ti3 C33 109.92(12) .
O1F Ti3 C33 85.12(12) .
O2E Ti3 C33 134.64(12) .
C23 Ti3 C33 34.40(13) .
O1E Ti3 C13 146.94(12) .
O1F Ti3 C13 131.96(12) .
O2E Ti3 C13 93.46(12) .
C23 Ti3 C13 34.86(13) .
C33 Ti3 C13 57.38(14) .
O1E Ti3 C43 94.28(13) .
O1F Ti3 C43 108.40(14) .
O2E Ti3 C43 101.64(14) .
C23 Ti3 C43 57.46(14) .
C33 Ti3 C43 34.51(14) .
C13 Ti3 C43 57.36(15) .
O1E Ti3 C53 112.59(14) .
O1F Ti3 C53 140.94(13) .
O2E Ti3 C53 79.24(13) .
C23 Ti3 C53 57.26(14) .
C33 Ti3 C53 56.88(14) .
C13 Ti3 C53 34.36(15) .
C43 Ti3 C53 34.16(15) .
O1E Ti3 Cl3 119.72(8) .
O1F Ti3 Cl3 87.84(7) .
O2E Ti3 Cl3 86.07(8) .
C23 Ti3 Cl3 91.58(10) .
C33 Ti3 Cl3 123.18(11) .
C13 Ti3 Cl3 89.30(11) .
C43 Ti3 Cl3 145.89(12) .
C53 Ti3 Cl3 118.97(13) .
O1E Ti3 Al2 34.85(7) .
O1F Ti3 Al2 34.66(7) .
O2E Ti3 Al2 106.68(8) .
C23 Ti3 Al2 122.67(10) .
C33 Ti3 Al2 96.17(11) .
C13 Ti3 Al2 153.52(10) .
C43 Ti3 Al2 100.87(12) .
C53 Ti3 Al2 132.31(12) .
Cl3 Ti3 Al2 108.68(4) .
O1H Ti4 O1G 69.41(10) .
O1H Ti4 O2H 75.79(10) .
O1G Ti4 O2H 135.82(10) .
O1H Ti4 C14 141.37(13) .
O1G Ti4 C14 136.26(12) .
O2H Ti4 C14 87.82(12) .
O1H Ti4 C54 147.21(12) .
O1G Ti4 C54 101.03(12) .
O2H Ti4 C54 122.73(12) .
C14 Ti4 C54 35.31(13) .
O1H Ti4 C24 107.02(13) .
O1G Ti4 C24 137.09(12) .
O2H Ti4 C24 78.52(11) .
C14 Ti4 C24 34.61(14) .
C54 Ti4 C24 57.90(14) .
O1H Ti4 C34 92.74(12) .
O1G Ti4 C34 102.70(11) .
O2H Ti4 C34 105.36(12) .
C14 Ti4 C34 57.85(13) .
C54 Ti4 C34 57.81(14) .
C24 Ti4 C34 34.65(12) .
O1H Ti4 C44 112.86(12) .
O1G Ti4 C44 83.81(12) .
O2H Ti4 C44 135.86(12) .
C14 Ti4 C44 57.79(13) .
C54 Ti4 C44 34.51(13) .
C24 Ti4 C44 57.40(13) .
C34 Ti4 C44 34.56(13) .
O1H Ti4 Cl4 119.98(8) .
O1G Ti4 Cl4 88.59(8) .
O2H Ti4 Cl4 85.88(8) .
C14 Ti4 Cl4 92.80(11) .
C54 Ti4 Cl4 90.05(11) .
C24 Ti4 Cl4 124.63(11) .
C34 Ti4 Cl4 147.24(10) .
C44 Ti4 Cl4 119.45(11) .
O1H Ti4 Al2 35.02(7) .
O1G Ti4 Al2 34.68(8) .
O2H Ti4 Al2 108.40(7) .
C14 Ti4 Al2 152.75(10) .
C54 Ti4 Al2 126.41(10) .
C24 Ti4 Al2 125.68(11) .
C34 Ti4 Al2 96.03(10) .
C44 Ti4 Al2 96.71(10) .
Cl4 Ti4 Al2 109.68(4) .
C1E O1E Al2 132.1(2) .
C1E O1E Ti3 119.9(2) .
Al2 O1E Ti3 106.31(11) .
O1E C1E C2E 108.2(3) .
O1E C1E H1E1 110.1 .
C2E C1E H1E1 110.1 .
O1E C1E H1E2 110.1 .
C2E C1E H1E2 110.1 .
H1E1 C1E H1E2 108.4 .
O2E C2E C1E 105.8(3) .
O2E C2E H2E1 110.6 .
C1E C2E H2E1 110.6 .
O2E C2E H2E2 110.6 .
C1E C2E H2E2 110.6 .
H2E1 C2E H2E2 108.7 .
C2E O2E C3E 112.5(3) .
C2E O2E Ti3 114.5(2) .
C3E O2E Ti3 127.3(2) .
O2E C3E H3E1 109.5 .
O2E C3E H3E2 109.5 .
H3E1 C3E H3E2 109.5 .
O2E C3E H3E3 109.5 .
H3E1 C3E H3E3 109.5 .
H3E2 C3E H3E3 109.5 .
C1F O1F Al2 121.9(2) .
C1F O1F Ti3 132.4(2) .
Al2 O1F Ti3 105.39(11) .
O1F C1F C2F 107.5(3) .
O1F C1F H1F1 110.2 .
C2F C1F H1F1 110.2 .
O1F C1F H1F2 110.2 .
C2F C1F H1F2 110.2 .
H1F1 C1F H1F2 108.5 .
O2F C2F C1F 105.6(3) .
O2F C2F H2F1 110.6 .
C1F C2F H2F1 110.6 .
O2F C2F H2F2 110.6 .
C1F C2F H2F2 110.6 .
H2F1 C2F H2F2 108.8 .
C3F O2F C2F 114.2(3) .
C3F O2F Al2 131.1(2) .
C2F O2F Al2 114.2(2) .
O2F C3F H3F1 109.5 .
O2F C3F H3F2 109.5 .
H3F1 C3F H3F2 109.5 .
O2F C3F H3F3 109.5 .
H3F1 C3F H3F3 109.5 .
H3F2 C3F H3F3 109.5 .
C1G O1G Al2 122.2(2) .
C1G O1G Ti4 132.1(2) .
Al2 O1G Ti4 105.36(12) .
O1G C1G C2G 107.4(3) .
O1G C1G H1G1 110.2 .
C2G C1G H1G1 110.2 .
O1G C1G H1G2 110.2 .
C2G C1G H1G2 110.2 .
H1G1 C1G H1G2 108.5 .
O2G C2G C1G 105.0(3) .
O2G C2G H2G1 110.7 .
C1G C2G H2G1 110.7 .
O2G C2G H2G2 110.7 .
C1G C2G H2G2 110.7 .
H2G1 C2G H2G2 108.8 .
C3G O2G C2G 112.0(3) .
C3G O2G Al2 130.7(3) .
C2G O2G Al2 112.7(2) .
O2G C3G H3G1 109.5 .
O2G C3G H3G2 109.5 .
H3G1 C3G H3G2 109.5 .
O2G C3G H3G3 109.5 .
H3G1 C3G H3G3 109.5 .
H3G2 C3G H3G3 109.5 .
C1H O1H Al2 134.4(2) .
C1H O1H Ti4 118.4(2) .
Al2 O1H Ti4 106.61(12) .
O1H C1H C2H 107.6(3) .
O1H C1H H1H1 110.2 .
C2H C1H H1H1 110.2 .
O1H C1H H1H2 110.2 .
C2H C1H H1H2 110.2 .
H1H1 C1H H1H2 108.5 .
O2H C2H C1H 106.5(3) .
O2H C2H H2H1 110.4 .
C1H C2H H2H1 110.4 .
O2H C2H H2H2 110.4 .
C1H C2H H2H2 110.4 .
H2H1 C2H H2H2 108.6 .
C3H O2H C2H 111.5(3) .
C3H O2H Ti4 125.4(2) .
C2H O2H Ti4 112.15(19) .
O2H C3H H3H1 109.5 .
O2H C3H H3H2 109.5 .
H3H1 C3H H3H2 109.5 .
O2H C3H H3H3 109.5 .
H3H1 C3H H3H3 109.5 .
H3H2 C3H H3H3 109.5 .
C53 C13 C23 107.2(4) .
C53 C13 Ti3 73.2(3) .
C23 C13 Ti3 72.0(2) .
C53 C13 H13 126.4 .
C23 C13 H13 126.4 .
Ti3 C13 H13 120.3 .
C33 C23 C13 108.0(4) .
C33 C23 Ti3 73.3(2) .
C13 C23 Ti3 73.1(2) .
C33 C23 H23 126.0 .
C13 C23 H23 126.0 .
Ti3 C23 H23 119.4 .
C23 C33 C43 108.4(4) .
C23 C33 Ti3 72.3(2) .
C43 C33 Ti3 73.0(2) .
C23 C33 H33 125.8 .
C43 C33 H33 125.8 .
Ti3 C33 H33 120.6 .
C53 C43 C33 107.5(4) .
C53 C43 Ti3 73.0(2) .
C33 C43 Ti3 72.4(2) .
C53 C43 H43 126.3 .
C33 C43 H43 126.3 .
Ti3 C43 H43 120.1 .
C43 C53 C13 108.9(4) .
C43 C53 Ti3 72.8(2) .
C13 C53 Ti3 72.5(2) .
C43 C53 H53 125.5 .
C13 C53 H53 125.5 .
Ti3 C53 H53 120.9 .
C24 C14 C54 108.0(3) .
C24 C14 Ti4 73.7(2) .
C54 C14 Ti4 73.0(2) .
C24 C14 H14 126.0 .
C54 C14 H14 126.0 .
Ti4 C14 H14 119.2 .
C14 C24 C34 108.6(4) .
C14 C24 Ti4 71.7(2) .
C34 C24 Ti4 73.5(2) .
C14 C24 H24 125.7 .
C34 C24 H24 125.7 .
Ti4 C24 H24 120.8 .
C24 C34 C44 107.4(4) .
C24 C34 Ti4 71.8(2) .
C44 C34 Ti4 73.0(2) .
C24 C34 H34 126.3 .
C44 C34 H34 126.3 .
Ti4 C34 H34 120.7 .
C54 C44 C34 108.3(3) .
C54 C44 Ti4 71.3(2) .
C34 C44 Ti4 72.4(2) .
C54 C44 H44 125.9 .
C34 C44 H44 125.9 .
Ti4 C44 H44 122.0 .
C44 C54 C14 107.6(4) .
C44 C54 Ti4 74.1(2) .
C14 C54 Ti4 71.7(2) .
C44 C54 H54 126.2 .
C14 C54 H54 126.2 .
Ti4 C54 H54 119.8 .
O1I Ti5 O1J 84.78(10) .
O1I Ti5 O1K 82.86(10) .
O1J Ti5 O1K 84.30(10) .
O1I Ti5 O1L 89.08(10) .
O1J Ti5 O1L 167.67(10) .
O1K Ti5 O1L 84.33(10) .
O1I Ti5 Cl5 90.79(8) .
O1J Ti5 Cl5 99.41(8) .
O1K Ti5 Cl5 172.35(8) .
O1L Ti5 Cl5 91.33(8) .
O1I Ti5 Cl6 175.94(8) .
O1J Ti5 Cl6 96.02(7) .
O1K Ti5 Cl6 93.26(7) .
O1L Ti5 Cl6 89.38(7) .
Cl5 Ti5 Cl6 93.00(4) .
O1I Ti5 Ti6 50.34(7) .
O1J Ti5 Ti6 50.59(7) .
O1K Ti5 Ti6 50.83(7) .
O1L Ti5 Ti6 117.69(7) .
Cl5 Ti5 Ti6 127.11(4) .
Cl6 Ti5 Ti6 127.57(4) .
O1I Ti6 O1J 85.15(10) .
O1I Ti6 O1K 83.08(10) .
O1J Ti6 O1K 84.43(10) .
O1I Ti6 O1M 83.47(10) .
O1J Ti6 O1M 167.98(10) .
O1K Ti6 O1M 90.34(11) .
O1I Ti6 Cl7 92.08(8) .
O1J Ti6 Cl7 93.62(8) .
O1K Ti6 Cl7 174.91(8) .
O1M Ti6 Cl7 90.67(8) .
O1I Ti6 Cl8 171.76(9) .
O1J Ti6 Cl8 100.48(8) .
O1K Ti6 Cl8 91.44(8) .
O1M Ti6 Cl8 90.44(7) .
Cl7 Ti6 Cl8 93.54(4) .
O1I Ti6 Ti5 50.65(7) .
O1J Ti6 Ti5 50.77(7) .
O1K Ti6 Ti5 50.82(7) .
O1M Ti6 Ti5 117.99(7) .
Cl7 Ti6 Ti5 124.56(4) .
Cl8 Ti6 Ti5 129.18(4) .
C1I O1I Ti6 137.9(2) .
C1I O1I Ti5 141.7(2) .
Ti6 O1I Ti5 79.01(9) .
O1I C1I C2I 110.8(3) .
O1I C1I H1I1 109.5 .
C2I C1I H1I1 109.5 .
O1I C1I H1I2 109.5 .
C2I C1I H1I2 109.5 .
H1I1 C1I H1I2 108.1 .
O2I C2I C1I 109.4(3) .
O2I C2I H2I1 109.8 .
C1I C2I H2I1 109.8 .
O2I C2I H2I2 109.8 .
C1I C2I H2I2 109.8 .
H2I1 C2I H2I2 108.2 .
C2I O2I C3I 111.9(3) .
O2I C3I H3I1 109.5 .
O2I C3I H3I2 109.5 .
H3I1 C3I H3I2 109.5 .
O2I C3I H3I3 109.5 .
H3I1 C3I H3I3 109.5 .
H3I2 C3I H3I3 109.5 .
C1J O1J Ti6 139.0(2) .
C1J O1J Ti5 140.7(2) .
Ti6 O1J Ti5 78.65(10) .
O1J C1J C2J 110.4(3) .
O1J C1J H1J1 109.6 .
C2J C1J H1J1 109.6 .
O1J C1J H1J2 109.6 .
C2J C1J H1J2 109.6 .
H1J1 C1J H1J2 108.1 .
O2J C2J C1J 112.9(3) .
O2J C2J H2J1 109.0 .
C1J C2J H2J1 109.0 .
O2J C2J H2J2 109.0 .
C1J C2J H2J2 109.0 .
H2J1 C2J H2J2 107.8 .
C3J O2J C2J 112.5(3) .
O2J C3J H3J1 109.5 .
O2J C3J H3J2 109.5 .
H3J1 C3J H3J2 109.5 .
O2J C3J H3J3 109.5 .
H3J1 C3J H3J3 109.5 .
H3J2 C3J H3J3 109.5 .
C1K O1K Ti5 141.4(2) .
C1K O1K Ti6 138.6(2) .
Ti5 O1K Ti6 78.36(9) .
O1K C1K C2K 112.2(3) .
O1K C1K H1K1 109.2 .
C2K C1K H1K1 109.2 .
O1K C1K H1K2 109.2 .
C2K C1K H1K2 109.2 .
H1K1 C1K H1K2 107.9 .
O2K C2K C1K 108.6(3) .
O2K C2K H2K1 110.0 .
C1K C2K H2K1 110.0 .
O2K C2K H2K2 110.0 .
C1K C2K H2K2 110.0 .
H2K1 C2K H2K2 108.3 .
C3K O2K C2K 112.5(4) .
O2K C3K H3K1 109.5 .
O2K C3K H3K2 109.5 .
H3K1 C3K H3K2 109.5 .
O2K C3K H3K3 109.5 .
H3K1 C3K H3K3 109.5 .
H3K2 C3K H3K3 109.5 .
C1L O1L Ti5 132.4(2) .
O1L C1L C2L 110.6(3) .
O1L C1L H1L1 109.5 .
C2L C1L H1L1 109.5 .
O1L C1L H1L2 109.5 .
C2L C1L H1L2 109.5 .
H1L1 C1L H1L2 108.1 .
O2L C2L C1L 108.9(3) .
O2L C2L H2L1 109.9 .
C1L C2L H2L1 109.9 .
O2L C2L H2L2 109.9 .
C1L C2L H2L2 109.9 .
H2L1 C2L H2L2 108.3 .
C2L O2L C3L 112.1(3) .
O2L C3L H3L1 109.5 .
O2L C3L H3L2 109.5 .
H3L1 C3L H3L2 109.5 .
O2L C3L H3L3 109.5 .
H3L1 C3L H3L3 109.5 .
H3L2 C3L H3L3 109.5 .
C1M O1M Ti6 132.1(2) .
O1M C1M C2M 110.4(3) .
O1M C1M H1M1 109.6 .
C2M C1M H1M1 109.6 .
O1M C1M H1M2 109.6 .
C2M C1M H1M2 109.6 .
H1M1 C1M H1M2 108.1 .
O2M C2M C1M 108.5(3) .
O2M C2M H2M1 110.0 .
C1M C2M H2M1 110.0 .
O2M C2M H2M2 110.0 .
C1M C2M H2M2 110.0 .
H2M1 C2M H2M2 108.4 .
C2M O2M C3M 112.0(4) .
O2M C3M H3M1 109.5 .
O2M C3M H3M2 109.5 .
H3M1 C3M H3M2 109.5 .
O2M C3M H3M3 109.5 .
H3M1 C3M H3M3 109.5 .
H3M2 C3M H3M3 109.5 .
O1P Ti7 O1O 82.87(10) .
O1P Ti7 O1N 85.00(11) .
O1O Ti7 O1N 84.65(10) .
O1P Ti7 O1R 91.57(11) .
O1O Ti7 O1R 83.89(11) .
O1N Ti7 O1R 168.37(10) .
O1P Ti7 Cl9 175.89(8) .
O1O Ti7 Cl9 93.13(8) .
O1N Ti7 Cl9 93.70(8) .
O1R Ti7 Cl9 88.95(9) .
O1P Ti7 Cl10 89.85(8) .
O1O Ti7 Cl10 170.67(9) .
O1N Ti7 Cl10 100.59(8) .
O1R Ti7 Cl10 90.49(8) .
Cl9 Ti7 Cl10 94.22(4) .
O1P Ti7 Ti8 50.57(7) .
O1O Ti7 Ti8 50.83(7) .
O1N Ti7 Ti8 50.74(7) .
O1R Ti7 Ti8 119.16(8) .
Cl9 Ti7 Ti8 125.85(4) .
Cl10 Ti7 Ti8 127.39(4) .
O1P Ti8 O1N 85.01(11) .
O1P Ti8 O1O 82.51(10) .
O1N Ti8 O1O 84.55(11) .
O1P Ti8 O1S 84.35(12) .
O1N Ti8 O1S 168.58(12) .
O1O Ti8 O1S 89.97(12) .
O1P Ti8 Cl11 93.38(8) .
O1N Ti8 Cl11 95.14(8) .
O1O Ti8 Cl11 175.89(8) .
O1S Ti8 Cl11 89.61(9) .
O1P Ti8 Cl12 170.46(9) .
O1N Ti8 Cl12 99.24(9) .
O1O Ti8 Cl12 89.37(8) .
O1S Ti8 Cl12 90.68(10) .
Cl11 Ti8 Cl12 94.73(5) .
O1P Ti8 Ti7 50.40(7) .
O1N Ti8 Ti7 50.93(8) .
O1O Ti8 Ti7 50.50(7) .
O1S Ti8 Ti7 118.24(9) .
Cl11 Ti8 Ti7 126.47(4) .
Cl12 Ti8 Ti7 126.62(5) .
C1N O1N Ti8 140.5(2) .
C1N O1N Ti7 134.0(2) .
Ti8 O1N Ti7 78.32(10) .
O1N C1N C2N 110.7(4) .
O1N C1N C2NN 122.1(8) .
O1N C1N H1N1 109.5 .
C2N C1N H1N1 109.5 .
O1N C1N H1N2 109.5 .
C2N C1N H1N2 109.5 .
H1N1 C1N H1N2 108.1 .
O2N C2N C1N 116.2(6) .
O2N C2N H2N1 108.2 .
C1N C2N H2N1 108.2 .
O2N C2N H2N2 108.2 .
C1N C2N H2N2 108.2 .
H2N1 C2N H2N2 107.4 .
C3N O2N C2N 117.5(15) .
O2N C3N H3N1 109.5 .
O2N C3N H3N2 109.5 .
H3N1 C3N H3N2 109.5 .
O2N C3N H3N3 109.5 .
H3N1 C3N H3N3 109.5 .
H3N2 C3N H3N3 109.5 .
O2NN C2NN C1N 105.3(10) .
O2NN C2NN H2N3 110.7 .
C1N C2NN H2N3 110.7 .
O2NN C2NN H2N4 110.7 .
C1N C2NN H2N4 110.7 .
H2N3 C2NN H2N4 108.8 .
C2NN O2NN C3NN 94(3) .
O2NN C3NN H3N4 109.5 .
O2NN C3NN H3N5 109.5 .
H3N4 C3NN H3N6 109.5 .
H3N5 C3NN H3N6 109.5 .
C1O O1O Ti7 139.1(2) .
C1O O1O Ti8 139.3(2) .
Ti7 O1O Ti8 78.66(9) .
O1O C1O C2O 112.5(4) .
O1O C1O C2OO 105.1(10) .
O1O C1O H1O1 109.3 .
C2O C1O H1O1 106.8 .
C2OO C1O H1O1 126.7 .
O1O C1O H1O2 109.3 .
C2O C1O H1O2 110.8 .
C2OO C1O H1O2 97.1 .
H1O1 C1O H1O2 108.0 .
O2O C2O C1O 108.4(4) .
O2O C2O H2O1 110.0 .
C1O C2O H2O1 110.0 .
O2O C2O H2O2 110.0 .
C1O C2O H2O2 110.0 .
H2O1 C2O H2O2 108.4 .
C3O O2O C2O 111.6(4) .
O2O C3O H3O1 109.5 .
O2O C3O H3O2 109.5 .
H3O1 C3O H3O2 109.5 .
O2O C3O H3O3 109.5 .
H3O1 C3O H3O3 109.5 .
H3O2 C3O H3O3 109.5 .
O2OO C2OO C1O 106.9(17) .
O2OO C2OO H2O3 110.3 .
C1O C2OO H2O3 110.3 .
O2OO C2OO H2O4 110.3 .
C1O C2OO H2O4 110.3 .
H2O3 C2OO H2O4 108.6 .
C2OO O2OO C3OO 111.2(19) .
O2OO C3OO H3O4 109.5 .
O2OO C3OO H3O5 109.5 .
H3O4 C3OO H3O5 109.5 .
O2OO C3OO H3O6 109.5 .
H3O4 C3OO H3O6 109.5 .
H3O5 C3OO H3O6 109.5 .
C1P O1P Ti7 137.1(3) .
C1PP O1P Ti7 148.6(9) .
C1P O1P Ti8 143.2(3) .
C1PP O1P Ti8 131.2(9) .
Ti7 O1P Ti8 79.03(10) .
O1P C1P C2P 112.5(8) .
O1P C1P H1P1 109.1 .
C2P C1P H1P1 109.1 .
O1P C1P H1P2 109.1 .
C2P C1P H1P2 109.1 .
H1P1 C1P H1P2 107.8 .
C1P C2P O2P 109.9(6) .
C1P C2P H2P1 109.7 .
O2P C2P H2P1 109.7 .
C1P C2P H2P2 109.7 .
O2P C2P H2P2 109.7 .
H2P1 C2P H2P2 108.2 .
C3P O2P C2P 112.0(6) .
O2P C3P H3P1 109.5 .
O2P C3P H3P2 109.5 .
H3P1 C3P H3P2 109.5 .
O2P C3P H3P3 109.5 .
H3P1 C3P H3P3 109.5 .
H3P2 C3P H3P3 109.5 .
O1P C1PP C2PP 107.2(19) .
O1P C1PP H1P3 110.3 .
C2PP C1PP H1P3 110.3 .
O1P C1PP H1P4 110.3 .
C2PP C1PP H1P4 110.3 .
H1P3 C1PP H1P4 108.5 .
O2PP C2PP C1PP 112.2(14) .
O2PP C2PP H2P3 109.2 .
C1PP C2PP H2P3 109.2 .
O2PP C2PP H2P4 109.2 .
C1PP C2PP H2P4 109.2 .
H2P3 C2PP H2P4 107.9 .
C2PP O2PP C3PP 113.5(16) .
O2PP C3PP H3P4 109.5 .
O2PP C3PP H3P5 109.5 .
H3P4 C3PP H3P5 109.5 .
O2PP C3PP H3P6 109.5 .
H3P4 C3PP H3P6 109.5 .
H3P5 C3PP H3P6 109.5 .
C1R O1R Ti7 123.3(3) .
O1R C1R C2R 110.8(4) .
O1R C1R H1R1 109.5 .
C2R C1R H1R1 109.5 .
O1R C1R H1R2 109.5 .
C2R C1R H1R2 109.5 .
H1R1 C1R H1R2 108.1 .
O2R C2R C1R 113.9(4) .
O2R C2R H2R1 108.8 .
C1R C2R H2R1 108.8 .
O2R C2R H2R2 108.8 .
C1R C2R H2R2 108.8 .
H2R1 C2R H2R2 107.7 .
C2R O2R C3R 114.0(4) .
O2R C3R H3R1 109.5 .
O2R C3R H3R2 109.5 .
H3R1 C3R H3R2 109.5 .
O2R C3R H3R3 109.5 .
H3R1 C3R H3R3 109.5 .
H3R2 C3R H3R3 109.5 .
C1SS O1S Ti8 118.9(11) .
C1S O1S Ti8 129.1(6) .
C2S C1S O1S 110.5(10) .
C2S C1S H1S1 109.5 .
O1S C1S H1S1 109.5 .
C2S C1S H1S2 109.5 .
O1S C1S H1S2 109.5 .
H1S1 C1S H1S2 108.1 .
O2S C2S C1S 112.7(10) .
O2S C2S H2S1 109.0 .
C1S C2S H2S1 109.0 .
O2S C2S H2S2 109.0 .
C1S C2S H2S2 109.0 .
H2S1 C2S H2S2 107.8 .
C2S O2S C3S 104.6(8) .
O2S C3S H3S1 109.5 .
O2S C3S H3S2 109.5 .
H3S1 C3S H3S2 109.5 .
O2S C3S H3S3 109.5 .
H3S1 C3S H3S3 109.5 .
H3S2 C3S H3S3 109.5 .
O1S C1SS C2SS 105(2) .
O1S C1SS H1S3 110.7 .
C2SS C1SS H1S3 110.7 .
O1S C1SS H1S4 110.7 .
C2SS C1SS H1S4 110.7 .
H1S3 C1SS H1S4 108.8 .
O2SS C2SS C1SS 109.7(17) .
O2SS C2SS H2S3 109.7 .
C1SS C2SS H2S3 109.7 .
O2SS C2SS H2S4 109.7 .
C1SS C2SS H2S4 109.7 .
H2S3 C2SS H2S4 108.2 .
C2SS O2SS C3SS 114.3(16) .
O2SS C3SS H3S4 109.5 .
O2SS C3SS H3S5 109.5 .
H3S4 C3SS H3S5 109.5 .
O2SS C3SS H3S6 109.5 .
H3S4 C3SS H3S6 109.5 .
H3S5 C3SS H3S6 109.5 .
C1T O1T H1T 109.5 .
O1T C1T C2T 110.1(4) .
O1T C1T H1T1 109.6 .
C2T C1T H1T1 109.6 .
O1T C1T H1T2 109.6 .
C2T C1T H1T2 109.6 .
H1T1 C1T H1T2 108.1 .
O2T C2T C1T 105.0(4) .
O2T C2T H2T1 110.7 .
C1T C2T H2T1 110.7 .
O2T C2T H2T2 110.7 .
C1T C2T H2T2 110.7 .
H2T1 C2T H2T2 108.8 .
C2T O2T C3T 110.3(5) .
O2T C3T H3T1 109.5 .
O2T C3T H3T2 109.5 .
H3T1 C3T H3T2 109.5 .
O2T C3T H3T3 109.5 .
H3T1 C3T H3T3 109.5 .
H3T2 C3T H3T3 109.5 .
C1TT O1TT H1TT 109.5 .
O1TT C1TT C2TT 99.2(9) .
O1TT C1TT H1T3 111.9 .
C2TT C1TT H1T3 111.9 .
O1TT C1TT H1T4 111.9 .
C2TT C1TT H1T4 111.9 .
H1T3 C1TT H1T4 109.6 .
O2TT C2TT C1TT 106.5(10) .
O2TT C2TT H2T3 110.4 .
C1TT C2TT H2T3 110.4 .
O2TT C2TT H2T4 110.4 .
C1TT C2TT H2T4 110.4 .
H2T3 C2TT H2T4 108.6 .
C3TT O2TT C2TT 110.4(14) .
O2TT C3TT H3T4 109.5 .
O2TT C3TT H3T5 109.5 .
H3T4 C3TT H3T5 109.5 .
O2TT C3TT H3T6 109.5 .
H3T4 C3TT H3T6 109.5 .
H3T5 C3TT H3T6 109.5 .
C2U C1U H1U1 109.5 .
C2U C1U H1U2 109.5 .
H1U1 C1U H1U2 109.5 .
C2U C1U H1U3 109.5 .
H1U1 C1U H1U3 109.5 .
H1U2 C1U H1U3 109.5 .
C3U C2U C1U 106.5(6) .
C3U C2U H2U1 110.4 .
C1U C2U H2U1 110.4 .
C3U C2U H2U2 110.4 .
C1U C2U H2U2 110.4 .
H2U1 C2U H2U2 108.6 .
C3U C3U C2U 111.6(7) 3_666
C3U C3U H3U1 109.3 3_666
C2U C3U H3U1 109.3 .
C3U C3U H3U2 109.3 3_666
C2U C3U H3U2 109.3 .
H3U1 C3U H3U2 108.0 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Al1 O1B 1.840(3) .
Al1 O1C 1.841(3) .
Al1 O1D 1.846(3) .
Al1 O1A 1.853(3) .
Al1 O2B 2.016(3) .
Al1 O2C 2.027(3) .
Al1 Ti2 3.1022(16) .
Al1 Ti1 3.1080(14) .
Ti1 O1A 2.031(3) .
Ti1 O1B 2.063(2) .
Ti1 O2A 2.218(3) .
Ti1 C31 2.327(4) .
Ti1 C21 2.354(4) .
Ti1 C41 2.355(4) .
Ti1 C11 2.377(4) .
Ti1 C51 2.391(3) .
Ti1 Cl1 2.3943(13) .
Ti2 O1D 2.033(3) .
Ti2 O1C 2.078(3) .
Ti2 O2D 2.195(3) .
Ti2 C42 2.334(5) .
Ti2 C32 2.335(4) .
Ti2 C52 2.359(5) .
Ti2 C22 2.359(4) .
Ti2 C12 2.385(4) .
Ti2 Cl2 2.3990(13) .
O1A C1A 1.421(4) .
C1A C2A 1.508(5) .
C1A H1A1 0.9900 .
C1A H1A2 0.9900 .
C2A O2A 1.438(5) .
C2A H2A1 0.9900 .
C2A H2A2 0.9900 .
O2A C3A 1.438(5) .
C3A H3A1 0.9800 .
C3A H3A2 0.9800 .
C3A H3A3 0.9800 .
O1B C1B 1.419(4) .
C1B C2B 1.521(5) .
C1B H1B1 0.9900 .
C1B H1B2 0.9900 .
C2B O2B 1.442(5) .
C2B H2B1 0.9900 .
C2B H2B2 0.9900 .
O2B C3B 1.450(4) .
C3B H3B1 0.9800 .
C3B H3B2 0.9800 .
C3B H3B3 0.9800 .
O1C C1C 1.422(4) .
C1C C2C 1.499(6) .
C1C H1C1 0.9900 .
C1C H1C2 0.9900 .
C2C O2C 1.445(5) .
C2C H2C1 0.9900 .
C2C H2C2 0.9900 .
O2C C3C 1.437(5) .
C3C H3C1 0.9800 .
C3C H3C2 0.9800 .
C3C H3C3 0.9800 .
O1D C1D 1.429(4) .
C1D C2D 1.497(5) .
C1D H1D1 0.9900 .
C1D H1D2 0.9900 .
C2D O2D 1.444(5) .
C2D H2D1 0.9900 .
C2D H2D2 0.9900 .
O2D C3D 1.434(5) .
C3D H3D1 0.9800 .
C3D H3D2 0.9800 .
C3D H3D3 0.9800 .
C11 C51 1.405(6) .
C11 C21 1.409(5) .
C11 H11 0.9500 .
C21 C31 1.412(6) .
C21 H21 0.9500 .
C31 C41 1.421(5) .
C31 H31 0.9500 .
C41 C51 1.403(6) .
C41 H41 0.9500 .
C51 H51 0.9500 .
C12 C52 1.390(6) .
C12 C22 1.393(6) .
C12 H12 0.9500 .
C22 C32 1.400(6) .
C22 H22 0.9500 .
C32 C42 1.405(7) .
C32 H32 0.9500 .
C42 C52 1.403(7) .
C42 H42 0.9500 .
C52 H52 0.9500 .
Al2 O1F 1.833(3) .
Al2 O1G 1.835(3) .
Al2 O1E 1.851(3) .
Al2 O1H 1.863(3) .
Al2 O2F 2.007(3) .
Al2 O2G 2.032(3) .
Al2 Ti3 3.1078(15) .
Al2 Ti4 3.1103(14) .
Ti3 O1E 2.031(3) .
Ti3 O1F 2.070(2) .
Ti3 O2E 2.179(2) .
Ti3 C23 2.353(4) .
Ti3 C33 2.367(4) .
Ti3 C13 2.368(4) .
Ti3 C43 2.374(4) .
Ti3 C53 2.376(4) .
Ti3 Cl3 2.3985(12) .
Ti4 O1H 2.015(3) .
Ti4 O1G 2.072(3) .
Ti4 O2H 2.203(3) .
Ti4 C14 2.332(4) .
Ti4 C54 2.350(4) .
Ti4 C24 2.357(4) .
Ti4 C34 2.379(4) .
Ti4 C44 2.386(4) .
Ti4 Cl4 2.3946(13) .
O1E C1E 1.424(4) .
C1E C2E 1.506(5) .
C1E H1E1 0.9900 .
C1E H1E2 0.9900 .
C2E O2E 1.444(5) .
C2E H2E1 0.9900 .
C2E H2E2 0.9900 .
O2E C3E 1.444(4) .
C3E H3E1 0.9800 .
C3E H3E2 0.9800 .
C3E H3E3 0.9800 .
O1F C1F 1.423(4) .
C1F C2F 1.514(5) .
C1F H1F1 0.9900 .
C1F H1F2 0.9900 .
C2F O2F 1.448(4) .
C2F H2F1 0.9900 .
C2F H2F2 0.9900 .
O2F C3F 1.432(4) .
C3F H3F1 0.9800 .
C3F H3F2 0.9800 .
C3F H3F3 0.9800 .
O1G C1G 1.414(4) .
C1G C2G 1.512(5) .
C1G H1G1 0.9900 .
C1G H1G2 0.9900 .
C2G O2G 1.452(5) .
C2G H2G1 0.9900 .
C2G H2G2 0.9900 .
O2G C3G 1.437(4) .
C3G H3G1 0.9800 .
C3G H3G2 0.9800 .
C3G H3G3 0.9800 .
O1H C1H 1.428(4) .
C1H C2H 1.508(5) .
C1H H1H1 0.9900 .
C1H H1H2 0.9900 .
C2H O2H 1.440(4) .
C2H H2H1 0.9900 .
C2H H2H2 0.9900 .
O2H C3H 1.436(4) .
C3H H3H1 0.9800 .
C3H H3H2 0.9800 .
C3H H3H3 0.9800 .
C13 C53 1.401(6) .
C13 C23 1.414(5) .
C13 H13 0.9500 .
C23 C33 1.396(5) .
C23 H23 0.9500 .
C33 C43 1.406(6) .
C33 H33 0.9500 .
C43 C53 1.395(6) .
C43 H43 0.9500 .
C53 H53 0.9500 .
C14 C24 1.395(6) .
C14 C54 1.420(5) .
C14 H14 0.9500 .
C24 C34 1.411(5) .
C24 H24 0.9500 .
C34 C44 1.416(6) .
C34 H34 0.9500 .
C44 C54 1.405(6) .
C44 H44 0.9500 .
C54 H54 0.9500 .
Ti5 O1I 1.985(2) .
Ti5 O1J 1.991(3) .
Ti5 O1K 1.994(3) .
Ti5 O1L 2.129(3) .
Ti5 Cl5 2.4035(12) .
Ti5 Cl6 2.4297(12) .
Ti5 Ti6 2.5197(10) .
Ti6 O1I 1.976(2) .
Ti6 O1J 1.985(3) .
Ti6 O1K 1.994(2) .
Ti6 O1M 2.127(3) .
Ti6 Cl7 2.3952(12) .
Ti6 Cl8 2.4164(12) .
O1I C1I 1.425(4) .
C1I C2I 1.489(6) .
C1I H1I1 0.9900 .
C1I H1I2 0.9900 .
C2I O2I 1.431(4) .
C2I H2I1 0.9900 .
C2I H2I2 0.9900 .
O2I C3I 1.432(5) .
C3I H3I1 0.9800 .
C3I H3I2 0.9800 .
C3I H3I3 0.9800 .
O1J C1J 1.417(4) .
C1J C2J 1.522(5) .
C1J H1J1 0.9900 .
C1J H1J2 0.9900 .
C2J O2J 1.425(5) .
C2J H2J1 0.9900 .
C2J H2J2 0.9900 .
O2J C3J 1.418(5) .
C3J H3J1 0.9800 .
C3J H3J2 0.9800 .
C3J H3J3 0.9800 .
O1K C1K 1.406(4) .
C1K C2K 1.501(6) .
C1K H1K1 0.9900 .
C1K H1K2 0.9900 .
C2K O2K 1.430(5) .
C2K H2K1 0.9900 .
C2K H2K2 0.9900 .
O2K C3K 1.417(6) .
C3K H3K1 0.9800 .
C3K H3K2 0.9800 .
C3K H3K3 0.9800 .
O1L C1L 1.449(4) .
C1L C2L 1.496(5) .
C1L H1L1 0.9900 .
C1L H1L2 0.9900 .
C2L O2L 1.425(5) .
C2L H2L1 0.9900 .
C2L H2L2 0.9900 .
O2L C3L 1.426(5) .
C3L H3L1 0.9800 .
C3L H3L2 0.9800 .
C3L H3L3 0.9800 .
O1M C1M 1.438(4) .
C1M C2M 1.502(6) .
C1M H1M1 0.9900 .
C1M H1M2 0.9900 .
C2M O2M 1.414(5) .
C2M H2M1 0.9900 .
C2M H2M2 0.9900 .
O2M C3M 1.423(6) .
C3M H3M1 0.9800 .
C3M H3M2 0.9800 .
C3M H3M3 0.9800 .
Ti7 O1P 1.977(3) .
Ti7 O1O 1.983(2) .
Ti7 O1N 1.998(3) .
Ti7 O1R 2.168(3) .
Ti7 Cl9 2.4022(12) .
Ti7 Cl10 2.4071(12) .
Ti7 Ti8 2.5197(11) .
Ti8 O1P 1.983(3) .
Ti8 O1N 1.992(3) .
Ti8 O1O 1.992(2) .
Ti8 O1S 2.137(3) .
Ti8 Cl11 2.4167(13) .
Ti8 Cl12 2.4243(13) .
O1N C1N 1.410(5) .
C1N C2N 1.485(7) .
C1N C2NN 1.486(10) .
C1N H1N1 0.9900 .
C1N H1N2 0.9900 .
C2N O2N 1.427(8) .
C2N H2N1 0.9900 .
C2N H2N2 0.9900 .
O2N C3N 1.420(9) .
C3N H3N1 0.9800 .
C3N H3N2 0.9800 .
C3N H3N3 0.9800 .
C2NN O2NN 1.432(10) .
C2NN H2N3 0.9900 .
C2NN H2N4 0.9900 .
O2NN C3NN 1.434(10) .
C3NN H3N4 0.9800 .
C3NN H3N5 0.9800 .
C3NN H3N6 0.9800 .
O1O C1O 1.417(4) .
C1O C2O 1.471(7) .
C1O C2OO 1.64(3) .
C1O H1O1 0.9901 .
C1O H1O2 0.9901 .
C2O O2O 1.440(6) .
C2O H2O1 0.9900 .
C2O H2O2 0.9900 .
O2O C3O 1.433(7) .
C3O H3O1 0.9800 .
C3O H3O2 0.9800 .
C3O H3O3 0.9800 .
C2OO O2OO 1.42(3) .
C2OO H2O3 0.9900 .
C2OO H2O4 0.9900 .
O2OO C3OO 1.45(3) .
C3OO H3O4 0.9800 .
C3OO H3O5 0.9800 .
C3OO H3O6 0.9800 .
O1P C1P 1.404(13) .
O1P C1PP 1.47(3) .
C1P C2P 1.486(13) .
C1P H1P1 0.9900 .
C1P H1P2 0.9900 .
C2P O2P 1.487(8) .
C2P H2P1 0.9900 .
C2P H2P2 0.9900 .
O2P C3P 1.421(8) .
C3P H3P1 0.9800 .
C3P H3P2 0.9800 .
C3P H3P3 0.9800 .
C1PP C2PP 1.51(3) .
C1PP H1P3 0.9900 .
C1PP H1P4 0.9900 .
C2PP O2PP 1.328(17) .
C2PP H2P3 0.9900 .
C2PP H2P4 0.9900 .
O2PP C3PP 1.489(19) .
C3PP H3P4 0.9800 .
C3PP H3P5 0.9800 .
C3PP H3P6 0.9800 .
O1R C1R 1.451(5) .
C1R C2R 1.518(6) .
C1R H1R1 0.9900 .
C1R H1R2 0.9900 .
C2R O2R 1.404(5) .
C2R H2R1 0.9900 .
C2R H2R2 0.9900 .
O2R C3R 1.423(6) .
C3R H3R1 0.9800 .
C3R H3R2 0.9800 .
C3R H3R3 0.9800 .
O1S C1SS 1.45(3) .
O1S C1S 1.486(14) .
C1S C2S 1.475(17) .
C1S H1S1 0.9900 .
C1S H1S2 0.9900 .
C2S O2S 1.346(14) .
C2S H2S1 0.9900 .
C2S H2S2 0.9900 .
O2S C3S 1.467(12) .
C3S H3S1 0.9800 .
C3S H3S2 0.9800 .
C3S H3S3 0.9800 .
C1SS C2SS 1.47(3) .
C1SS H1S3 0.9900 .
C1SS H1S4 0.9900 .
C2SS O2SS 1.461(18) .
C2SS H2S3 0.9900 .
C2SS H2S4 0.9900 .
O2SS C3SS 1.54(2) .
C3SS H3S4 0.9800 .
C3SS H3S5 0.9800 .
C3SS H3S6 0.9800 .
O1T C1T 1.4396(11) .
O1T H1T 0.8400 .
C1T C2T 1.4996(11) .
C1T H1T1 0.9900 .
C1T H1T2 0.9900 .
C2T O2T 1.4393(11) .
C2T H2T1 0.9900 .
C2T H2T2 0.9900 .
O2T C3T 1.4394(11) .
C3T H3T1 0.9800 .
C3T H3T2 0.9800 .
C3T H3T3 0.9800 .
O1TT C1TT 1.4401(11) .
O1TT H1TT 0.8400 .
C1TT C2TT 1.4999(11) .
C1TT H1T3 0.9900 .
C1TT H1T4 0.9900 .
C2TT O2TT 1.4399(11) .
C2TT H2T3 0.9900 .
C2TT H2T4 0.9900 .
O2TT C3TT 1.4397(11) .
C3TT H3T4 0.9800 .
C3TT H3T5 0.9800 .
C3TT H3T6 0.9800 .
C1U C2U 1.616(9) .
C1U H1U1 0.9800 .
C1U H1U2 0.9800 .
C1U H1U3 0.9800 .
C2U C3U 1.595(10) .
C2U H2U1 0.9900 .
C2U H2U2 0.9900 .
C3U C3U 1.573(13) 3_666
C3U H3U1 0.9900 .
C3U H3U2 0.9900 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C3B H3B1 Cl2 0.98 2.73 3.704(5) 174.2 .
C3B H3B3 Cl6 0.98 2.72 3.666(4) 161.5 .
C3G H3G1 Cl3 0.98 2.78 3.749(5) 171.7 .
C3F H3F1 Cl4 0.98 2.77 3.738(4) 172.1 .
C3F H3F2 Cl11 0.98 2.81 3.729(4) 156.3 .
C1H H1H1 Cl9 0.99 2.81 3.768(4) 163.1 4_666
C1H H1H2 Cl7 0.99 2.76 3.437(4) 126.5 4_566
C2H H2H1 Cl7 0.99 2.69 3.285(4) 119.0 4_566
C3I H3I1 O2M 0.98 2.45 3.244(5) 137.8 .
C2N H2N2 Cl12 0.99 2.74 3.623(12) 149.1 .
C1O H1O1 Cl12 0.99 2.81 3.429(4) 120.9 .
C3O H3O2 O2R 0.98 2.45 3.092(7) 122.9 .
C2OO H2O3 O1R 0.99 2.50 3.25(3) 131.8 .
C1P H1P1 Cl10 0.99 2.81 3.420(10) 120.5 .
C3PP H3P6 Cl2 0.98 2.81 3.313(18) 112.9 2_556
C2R H2R1 O1TT 0.99 2.56 3.069(14) 111.8 2_556
