#------------------------------------------------------------------------------
#$Date: 2017-03-03 01:57:21 +0200 (Fri, 03 Mar 2017) $
#$Revision: 192790 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/53/4345301.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_4345301
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         '4(C13 H18 O2 Ti), Cl6 Ga2, C3 H8 O2, 2(Cl)'
_chemical_formula_sum            'C55 H80 Cl8 Ga2 O10 Ti4'
_chemical_formula_weight         1515.71
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 93.32(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.813(4)
_cell_length_b                   9.924(3)
_cell_length_c                   30.268(9)
_cell_measurement_reflns_used    7036
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.9992
_cell_measurement_theta_min      2.7824
_cell_volume                     3242.6(18)
_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      150(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Xcalibur PX κ-geometry diffractometer'
_diffrn_measurement_method       'ω and φ'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0750
_diffrn_reflns_av_unetI/netI     0.0710
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            20012
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.500
_diffrn_reflns_theta_max         26.056
_diffrn_reflns_theta_min         2.788
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.670
_exptl_absorpt_correction_T_max  0.759
_exptl_absorpt_correction_T_min  0.649
_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    1.553
_exptl_crystal_description       block
_exptl_crystal_F_000             1552
_exptl_crystal_size_max          0.340
_exptl_crystal_size_mid          0.270
_exptl_crystal_size_min          0.210
_refine_diff_density_max         0.584
_refine_diff_density_min         -0.513
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.921
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     432
_refine_ls_number_reflns         6372
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      0.922
_refine_ls_R_factor_all          0.0826
_refine_ls_R_factor_gt           0.0531
_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)+(0.0794P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1248
_refine_ls_wR_factor_ref         0.1345
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4176
_reflns_number_total             6372
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ic6b02824_si_001.cif
_cod_data_source_block           4
_cod_database_code               4345301
_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   0.601
_shelx_estimated_absorpt_t_max   0.721
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
Ga1 Ga 0.39730(4) 0.51444(4) 0.01241(2) 0.03108(15) Uani 1 1 d . . . . .
Cl1 Cl 0.38673(11) 0.52721(11) 0.08551(3) 0.0470(3) Uani 1 1 d . . . . .
Cl2 Cl 0.26405(10) 0.34804(11) -0.00632(4) 0.0467(3) Uani 1 1 d . . . . .
Cl3 Cl 0.30118(12) 0.69979(12) -0.01303(4) 0.0562(3) Uani 1 1 d . . . . .
Cl4 Cl 0.0456(9) 0.0538(9) 0.1546(3) 0.0571(16) Uani 0.54(5) 1 d . . P . .
Cl41 Cl 0.0646(16) 0.018(3) 0.1504(4) 0.081(3) Uani 0.46(5) 1 d . . P . .
Ti1 Ti -0.0173(3) 0.5137(2) 0.16337(11) 0.0298(5) Uani 0.693(3) 1 d . . P A 1
O1A O -0.0307(4) 0.3354(4) 0.12067(16) 0.0521(11) Uani 0.693(3) 1 d . . P A 1
H1A H -0.0652 0.2596 0.1215 0.078 Uiso 0.693(3) 1 calc R U P A 1
C1A C 0.0350(7) 0.3463(8) 0.0804(2) 0.056(2) Uani 0.693(3) 1 d . . P A 1
H1A1 H -0.0039 0.2868 0.0573 0.067 Uiso 0.693(3) 1 calc R U P A 1
H1A2 H 0.1222 0.3176 0.0861 0.067 Uiso 0.693(3) 1 calc R U P A 1
C2A C 0.0310(7) 0.4871(8) 0.0650(2) 0.058(2) Uani 0.693(3) 1 d . . P A 1
H2A1 H 0.0920 0.5013 0.0423 0.070 Uiso 0.693(3) 1 calc R U P A 1
H2A2 H -0.0525 0.5090 0.0518 0.070 Uiso 0.693(3) 1 calc R U P A 1
O2A O 0.0589(4) 0.5681(5) 0.10142(14) 0.0444(12) Uani 0.693(3) 1 d . . P A 1
C3A C 0.1018(11) 0.7117(11) 0.0935(4) 0.073(3) Uani 0.693(3) 1 d . . P A 1
H3A1 H 0.1046 0.7619 0.1214 0.110 Uiso 0.693(3) 1 calc R U P A 1
H3A2 H 0.0440 0.7557 0.0719 0.110 Uiso 0.693(3) 1 calc R U P A 1
H3A3 H 0.1847 0.7099 0.0819 0.110 Uiso 0.693(3) 1 calc R U P A 1
Ti11 Ti -0.0137(7) 0.5624(5) 0.1647(3) 0.0277(11) Uani 0.307(3) 1 d . . P A 2
O1AA O 0.0743(9) 0.7217(10) 0.1324(4) 0.0521(11) Uani 0.307(3) 1 d . . P A 2
H1AA H 0.0888 0.8042 0.1360 0.078 Uiso 0.307(3) 1 calc R U P A 2
C1AA C 0.067(3) 0.689(3) 0.0826(9) 0.056(2) Uani 0.307(3) 1 d . . P A 2
H1A3 H 0.0036 0.7527 0.0701 0.067 Uiso 0.307(3) 1 calc R U P A 2
H1A4 H 0.1467 0.7223 0.0724 0.067 Uiso 0.307(3) 1 calc R U P A 2
C2AA C 0.0529(16) 0.614(2) 0.0671(5) 0.058(2) Uani 0.307(3) 1 d . . P A 2
H2A3 H 0.1286 0.5895 0.0522 0.070 Uiso 0.307(3) 1 calc R U P A 2
H2A4 H -0.0141 0.6307 0.0441 0.070 Uiso 0.307(3) 1 calc R U P A 2
O2AA O 0.0142(11) 0.4925(12) 0.0980(4) 0.0444(12) Uani 0.307(3) 1 d . . P A 2
C3AA C -0.031(2) 0.370(2) 0.0825(8) 0.073(3) Uani 0.307(3) 1 d . . P A 2
H3A4 H 0.0370 0.3046 0.0829 0.110 Uiso 0.307(3) 1 calc R U P A 2
H3A5 H -0.0659 0.3811 0.0521 0.110 Uiso 0.307(3) 1 calc R U P A 2
H3A6 H -0.0951 0.3385 0.1015 0.110 Uiso 0.307(3) 1 calc R U P A 2
C11 C -0.2299(4) 0.5240(5) 0.13863(18) 0.0532(13) Uani 1 1 d . . . . .
H11 H -0.2605 0.4623 0.1166 0.064 Uiso 1 1 calc R U . A 1
C21 C -0.1852(4) 0.6522(5) 0.13138(16) 0.0538(13) Uani 1 1 d . . . . .
H21 H -0.1797 0.6942 0.1034 0.065 Uiso 1 1 calc R U . A 1
C31 C -0.1497(4) 0.7092(5) 0.17241(19) 0.0600(14) Uani 1 1 d . . . . .
H31 H -0.1148 0.7963 0.1771 0.072 Uiso 1 1 calc R U . A 1
C41 C -0.1742(4) 0.6167(5) 0.20522(16) 0.0555(13) Uani 1 1 d . . . . .
H41 H -0.1609 0.6295 0.2362 0.067 Uiso 1 1 calc R U . A 1
C51 C -0.2217(4) 0.5020(5) 0.18421(18) 0.0520(13) Uani 1 1 d . . . . .
H51 H -0.2448 0.4214 0.1986 0.062 Uiso 1 1 calc R U . A 1
C12 C 0.1954(5) 0.5359(6) 0.18838(18) 0.0611(15) Uani 1 1 d . . . . .
H12 H 0.2536 0.5880 0.1734 0.073 Uiso 1 1 calc R U . A 1
C22 C 0.1686(5) 0.4086(7) 0.18093(19) 0.0702(16) Uani 1 1 d . . . . .
H22 H 0.2040 0.3537 0.1593 0.084 Uiso 1 1 calc R U . A 1
C32 C 0.0837(7) 0.3683(8) 0.2086(3) 0.115(3) Uani 1 1 d . . . . .
H32 H 0.0492 0.2804 0.2097 0.138 Uiso 1 1 calc R U . A 1
C42 C 0.0551(7) 0.4720(11) 0.23448(19) 0.102(3) Uani 1 1 d . . . . .
H42 H -0.0020 0.4703 0.2572 0.122 Uiso 1 1 calc R U . A 1
C52 C 0.1233(7) 0.5811(8) 0.2222(3) 0.101(3) Uani 1 1 d . . . . .
H52 H 0.1218 0.6694 0.2343 0.121 Uiso 1 1 calc R U . A 1
Ti2 Ti 0.49424(17) 0.0336(2) 0.15893(8) 0.0241(4) Uani 0.722(3) 1 d . . P B 3
O1B O 0.3186(3) 0.1010(4) 0.12969(13) 0.0321(8) Uani 0.722(3) 1 d . . P B 3
H1B H 0.2530 0.1313 0.1395 0.048 Uiso 0.722(3) 1 calc R U P B 3
C1B C 0.3054(8) 0.0933(10) 0.0825(2) 0.054(3) Uani 0.722(3) 1 d . . P B 3
H1B1 H 0.3415 0.1749 0.0695 0.065 Uiso 0.722(3) 1 calc R U P B 3
H1B2 H 0.2163 0.0899 0.0729 0.065 Uiso 0.722(3) 1 calc R U P B 3
C2B C 0.3665(7) -0.0243(8) 0.0669(2) 0.0579(18) Uani 0.722(3) 1 d . . P B 3
H2B1 H 0.3160 -0.1055 0.0719 0.070 Uiso 0.722(3) 1 calc R U P B 3
H2B2 H 0.3777 -0.0163 0.0348 0.070 Uiso 0.722(3) 1 calc R U P B 3
O2B O 0.4844(3) -0.0358(4) 0.09053(12) 0.0321(8) Uani 0.722(3) 1 d . . P B 3
C3B C 0.5627(16) -0.1325(12) 0.0710(6) 0.048(2) Uani 0.722(3) 1 d . . P B 3
H3B1 H 0.6422 -0.1370 0.0882 0.072 Uiso 0.722(3) 1 calc R U P B 3
H3B2 H 0.5228 -0.2212 0.0709 0.072 Uiso 0.722(3) 1 calc R U P B 3
H3B3 H 0.5767 -0.1055 0.0406 0.072 Uiso 0.722(3) 1 calc R U P B 3
Ti21 Ti 0.5397(4) 0.0144(6) 0.1570(2) 0.0228(10) Uani 0.278(3) 1 d . . P B 4
O1BB O 0.6260(8) -0.0915(9) 0.1051(3) 0.0321(8) Uani 0.278(3) 1 d . . P B 4
H1BB H 0.6983 -0.1200 0.1023 0.048 Uiso 0.278(3) 1 calc R U P B 4
C1BB C 0.552(4) -0.134(4) 0.0706(14) 0.054(3) Uani 0.278(3) 1 d . . P B 4
H1B3 H 0.5027 -0.2134 0.0791 0.065 Uiso 0.278(3) 1 calc R U P B 4
H1B4 H 0.6014 -0.1596 0.0454 0.065 Uiso 0.278(3) 1 calc R U P B 4
C2BB C 0.4598(19) -0.004(2) 0.0575(6) 0.0579(18) Uani 0.278(3) 1 d . . P B 4
H2B3 H 0.5073 0.0732 0.0465 0.070 Uiso 0.278(3) 1 calc R U P B 4
H2B4 H 0.3938 -0.0290 0.0350 0.070 Uiso 0.278(3) 1 calc R U P B 4
O2BB O 0.4113(9) 0.0249(9) 0.0982(3) 0.0321(8) Uani 0.278(3) 1 d . . P B 4
C3BB C 0.302(3) 0.116(2) 0.0955(9) 0.048(2) Uani 0.278(3) 1 d . . P B 4
H3B4 H 0.2584 0.1093 0.1229 0.072 Uiso 0.278(3) 1 calc R U P B 4
H3B5 H 0.2463 0.0893 0.0703 0.072 Uiso 0.278(3) 1 calc R U P B 4
H3B6 H 0.3297 0.2088 0.0914 0.072 Uiso 0.278(3) 1 calc R U P B 4
O1C O -0.1407(7) 0.9375(8) 0.0777(2) 0.0645(19) Uani 0.5 1 d D . P C -9
H1C H -0.0764 0.9548 0.0935 0.097 Uiso 0.5 1 calc R U P C -9
C1C C -0.127(4) 0.985(7) 0.0346(10) 0.069(6) Uani 0.5 1 d D . P C -9
H1C1 H -0.1459 1.0830 0.0341 0.083 Uiso 0.5 1 calc R U P C -9
H1C2 H -0.1898 0.9404 0.0145 0.083 Uiso 0.5 1 calc R U P C -9
C2C C -0.002(4) 0.965(6) 0.0162(14) 0.083(5) Uani 0.5 1 d D . P C -9
H2C1 H 0.0623 1.0139 0.0347 0.100 Uiso 0.5 1 calc R U P C -9
H2C2 H 0.0197 0.8682 0.0164 0.100 Uiso 0.5 1 calc R U P C -9
O2C O -0.006(3) 1.013(4) -0.0255(9) 0.083(5) Uani 0.5 1 d D . P C -9
C3C C 0.114(4) 1.000(6) -0.0432(10) 0.069(6) Uani 0.5 1 d D . P C -9
H3C1 H 0.1059 0.9542 -0.0718 0.104 Uiso 0.5 1 calc R U P C -9
H3C2 H 0.1683 0.9477 -0.0226 0.104 Uiso 0.5 1 calc R U P C -9
H3C3 H 0.1495 1.0899 -0.0470 0.104 Uiso 0.5 1 calc R U P C -9
C13 C 0.5645(4) 0.2417(4) 0.13094(15) 0.0469(11) Uani 1 1 d . . . D -9
H13 H 0.5221 0.2800 0.1056 0.056 Uiso 1 1 calc R U . D -9
C23 C 0.5320(4) 0.2571(4) 0.17492(15) 0.0425(11) Uani 1 1 d . . . D -9
H23 H 0.4633 0.3064 0.1846 0.051 Uiso 1 1 calc R U . D -9
C33 C 0.6193(4) 0.1868(4) 0.20164(14) 0.0422(11) Uani 1 1 d . . . D -9
H33 H 0.6212 0.1810 0.2330 0.051 Uiso 1 1 calc R U . D -9
C43 C 0.7040(4) 0.1258(5) 0.17423(16) 0.0509(12) Uani 1 1 d . . . D -9
H43 H 0.7726 0.0707 0.1834 0.061 Uiso 1 1 calc R U . D -9
C53 C 0.6675(5) 0.1622(5) 0.13094(16) 0.0565(13) Uani 1 1 d . . . D -9
H53 H 0.7081 0.1356 0.1053 0.068 Uiso 1 1 calc R U . D -9
C14 C 0.4061(5) -0.1776(4) 0.17127(15) 0.0507(12) Uani 1 1 d . . . E -9
H14 H 0.3601 -0.2210 0.1476 0.061 Uiso 1 1 calc R U . E -9
C24 C 0.5300(5) -0.1964(4) 0.18264(15) 0.0498(12) Uani 1 1 d . . . E -9
H24 H 0.5841 -0.2550 0.1682 0.060 Uiso 1 1 calc R U . E -9
C34 C 0.5623(4) -0.1149(5) 0.21888(14) 0.0483(12) Uani 1 1 d . . . E -9
H34 H 0.6418 -0.1084 0.2338 0.058 Uiso 1 1 calc R U . E -9
C44 C 0.4548(5) -0.0437(5) 0.22928(15) 0.0503(12) Uani 1 1 d . . . E -9
H44 H 0.4492 0.0209 0.2523 0.060 Uiso 1 1 calc R U . E -9
C54 C 0.3598(4) -0.0840(5) 0.20036(17) 0.0552(13) Uani 1 1 d . . . E -9
H54 H 0.2765 -0.0534 0.2002 0.066 Uiso 1 1 calc R U . E -9
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'
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'
Ga Ga 0.2307 1.6083 '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_3
Cl1 Ga1 Cl3 104.28(5) .
Cl1 Ga1 Cl2 102.94(5) .
Cl3 Ga1 Cl2 103.92(6) .
Cl1 Ga1 Ga1 114.79(5) 3_665
Cl3 Ga1 Ga1 114.31(4) 3_665
Cl2 Ga1 Ga1 115.16(4) 3_665
O2A Ti1 O1A 72.9(2) .
O2A Ti1 C32 119.8(3) .
O1A Ti1 C32 81.5(3) .
O2A Ti1 C42 137.4(3) .
O1A Ti1 C42 114.6(3) .
C32 Ti1 C42 34.5(3) .
O2A Ti1 C22 86.7(2) .
O1A Ti1 C22 78.3(2) .
C32 Ti1 C22 34.3(2) .
C42 Ti1 C22 56.8(2) .
O2A Ti1 C51 131.4(2) .
O1A Ti1 C51 95.1(2) .
C32 Ti1 C51 103.8(3) .
C42 Ti1 C51 90.8(3) .
C22 Ti1 C51 138.0(3) .
O2A Ti1 C52 108.7(3) .
O1A Ti1 C52 133.5(2) .
C32 Ti1 C52 56.7(3) .
C42 Ti1 C52 34.3(3) .
C22 Ti1 C52 55.9(2) .
C51 Ti1 C52 112.8(3) .
O2A Ti1 C11 97.3(2) .
O1A Ti1 C11 79.61(19) .
C32 Ti1 C11 130.6(3) .
C42 Ti1 C11 125.2(3) .
C22 Ti1 C11 155.3(2) .
C51 Ti1 C11 34.41(19) .
C52 Ti1 C11 142.3(3) .
O2A Ti1 C12 81.0(2) .
O1A Ti1 C12 106.9(2) .
C32 Ti1 C12 55.7(2) .
C42 Ti1 C12 56.5(2) .
C22 Ti1 C12 32.4(2) .
C51 Ti1 C12 145.8(3) .
C52 Ti1 C12 34.1(2) .
C11 Ti1 C12 172.3(2) .
O2A Ti1 C41 131.9(2) .
O1A Ti1 C41 129.0(2) .
C32 Ti1 C41 106.7(3) .
C42 Ti1 C41 78.1(2) .
C22 Ti1 C41 134.9(2) .
C51 Ti1 C41 34.02(17) .
C52 Ti1 C41 85.8(2) .
C11 Ti1 C41 56.55(18) .
C12 Ti1 C41 119.3(2) .
O2A Ti1 C21 80.02(19) .
O1A Ti1 C21 101.5(2) .
C32 Ti1 C21 159.6(3) .
C42 Ti1 C21 133.2(3) .
C22 Ti1 C21 166.0(2) .
C51 Ti1 C21 55.93(19) .
C52 Ti1 C21 124.8(2) .
C11 Ti1 C21 33.38(16) .
C12 Ti1 C21 139.2(2) .
C41 Ti1 C21 55.69(18) .
O2A Ti1 C31 98.9(2) .
O1A Ti1 C31 133.7(2) .
C32 Ti1 C31 135.8(3) .
C42 Ti1 C31 102.1(3) .
C22 Ti1 C31 147.9(2) .
C51 Ti1 C31 55.81(17) .
C52 Ti1 C31 92.7(2) .
C11 Ti1 C31 55.78(18) .
C12 Ti1 C31 116.9(2) .
C41 Ti1 C31 33.36(17) .
C21 Ti1 C31 33.38(16) .
C1A O1A Ti1 114.6(4) .
C1A O1A H1A 109.5 .
Ti1 O1A H1A 135.9 .
O1A C1A C2A 109.3(6) .
O1A C1A H1A1 109.8 .
C2A C1A H1A1 109.8 .
O1A C1A H1A2 109.8 .
C2A C1A H1A2 109.8 .
H1A1 C1A H1A2 108.3 .
O2A C2A C1A 107.4(6) .
O2A C2A H2A1 110.2 .
C1A C2A H2A1 110.2 .
O2A C2A H2A2 110.2 .
C1A C2A H2A2 110.2 .
H2A1 C2A H2A2 108.5 .
C2A O2A C3A 118.2(6) .
C2A O2A Ti1 118.0(5) .
C3A O2A Ti1 120.5(5) .
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 .
C31 Ti11 O1AA 82.5(4) .
C31 Ti11 O2AA 117.6(5) .
O1AA Ti11 O2AA 73.6(5) .
C31 Ti11 C52 107.2(3) .
O1AA Ti11 C52 90.2(5) .
O2AA Ti11 C52 129.1(5) .
C31 Ti11 C21 37.4(2) .
O1AA Ti11 C21 83.0(4) .
O2AA Ti11 C21 82.2(4) .
C52 Ti11 C21 144.4(4) .
C31 Ti11 C41 37.1(2) .
O1AA Ti11 C41 117.1(4) .
O2AA Ti11 C41 137.5(5) .
C52 Ti11 C41 93.1(4) .
C21 Ti11 C41 60.4(3) .
C31 Ti11 C12 135.6(3) .
O1AA Ti11 C12 76.9(4) .
O2AA Ti11 C12 93.7(4) .
C52 Ti11 C12 35.4(3) .
C21 Ti11 C12 159.8(3) .
C41 Ti11 C12 128.4(4) .
C31 Ti11 C42 110.5(4) .
O1AA Ti11 C42 124.6(5) .
O2AA Ti11 C42 130.7(5) .
C52 Ti11 C42 34.6(3) .
C21 Ti11 C42 139.3(4) .
C41 Ti11 C42 79.4(3) .
C12 Ti11 C42 55.9(3) .
C31 Ti11 C51 58.6(3) .
O1AA Ti11 C51 138.1(4) .
O2AA Ti11 C51 109.1(5) .
C52 Ti11 C51 114.4(4) .
C21 Ti11 C51 57.0(2) .
C41 Ti11 C51 34.2(2) .
C12 Ti11 C51 141.8(4) .
C42 Ti11 C51 86.4(3) .
C31 Ti11 C11 58.8(3) .
O1AA Ti11 C11 114.4(4) .
O2AA Ti11 C11 80.4(4) .
C52 Ti11 C11 147.4(5) .
C21 Ti11 C11 33.9(2) .
C41 Ti11 C11 57.4(2) .
C12 Ti11 C11 164.6(3) .
C42 Ti11 C11 118.1(4) .
C51 Ti11 C11 33.2(2) .
C31 Ti11 C22 161.3(4) .
O1AA Ti11 C22 100.1(4) .
O2AA Ti11 C22 80.7(4) .
C52 Ti11 C22 54.6(3) .
C21 Ti11 C22 161.0(4) .
C41 Ti11 C22 131.2(4) .
C12 Ti11 C22 31.0(2) .
C42 Ti11 C22 52.9(3) .
C51 Ti11 C22 121.8(3) .
C11 Ti11 C22 133.5(3) .
C31 Ti11 C32 138.1(4) .
O1AA Ti11 C32 128.8(5) .
O2AA Ti11 C32 99.7(4) .
C52 Ti11 C32 54.3(3) .
C21 Ti11 C32 147.6(4) .
C41 Ti11 C32 101.9(4) .
C12 Ti11 C32 52.5(3) .
C42 Ti11 C32 31.5(3) .
C51 Ti11 C32 92.7(3) .
C11 Ti11 C32 114.2(3) .
C22 Ti11 C32 30.7(2) .
C1AA O1AA Ti11 107.3(13) .
C1AA O1AA H1AA 109.5 .
Ti11 O1AA H1AA 138.9 .
C2AA C1AA O1AA 134(4) .
C2AA C1AA H1A3 103.8 .
O1AA C1AA H1A3 103.8 .
C2AA C1AA H1A4 103.8 .
O1AA C1AA H1A4 103.8 .
H1A3 C1AA H1A4 105.4 .
C1AA C2AA O2AA 112(3) .
C1AA C2AA H2A3 109.3 .
O2AA C2AA H2A3 109.3 .
C1AA C2AA H2A4 109.3 .
O2AA C2AA H2A4 109.3 .
H2A3 C2AA H2A4 108.0 .
C3AA O2AA C2AA 124.5(14) .
C3AA O2AA Ti11 122.1(12) .
C2AA O2AA Ti11 110.9(10) .
O2AA C3AA H3A4 109.5 .
O2AA C3AA H3A5 109.5 .
H3A4 C3AA H3A5 109.5 .
O2AA C3AA H3A6 109.5 .
H3A4 C3AA H3A6 109.5 .
H3A5 C3AA H3A6 109.5 .
C21 C11 C51 107.4(4) .
C21 C11 Ti1 75.5(3) .
C51 C11 Ti1 71.1(3) .
C21 C11 Ti11 64.7(3) .
C51 C11 Ti11 72.6(3) .
C21 C11 H11 126.3 .
C51 C11 H11 126.3 .
Ti1 C11 H11 119.0 .
C11 C21 C31 108.2(4) .
C11 C21 Ti11 81.4(3) .
C31 C21 Ti11 65.4(3) .
C11 C21 Ti1 71.1(3) .
C31 C21 Ti1 73.4(3) .
C11 C21 H21 125.9 .
C31 C21 H21 125.9 .
Ti1 C21 H21 121.2 .
C41 C31 C21 108.3(4) .
C41 C31 Ti11 77.5(4) .
C21 C31 Ti11 77.2(4) .
C41 C31 Ti1 72.0(3) .
C21 C31 Ti1 73.2(3) .
C41 C31 H31 125.9 .
C21 C31 H31 125.9 .
Ti1 C31 H31 120.7 .
C51 C41 C31 107.2(5) .
C51 C41 Ti11 80.2(3) .
C31 C41 Ti11 65.4(3) .
C51 C41 Ti1 70.3(3) .
C31 C41 Ti1 74.6(3) .
C51 C41 H41 126.4 .
C31 C41 H41 126.4 .
Ti1 C41 H41 120.5 .
C41 C51 C11 109.0(4) .
C41 C51 Ti1 75.7(3) .
C11 C51 Ti1 74.5(3) .
C41 C51 Ti11 65.6(3) .
C11 C51 Ti11 74.2(3) .
C41 C51 H51 125.5 .
C11 C51 H51 125.5 .
Ti1 C51 H51 116.4 .
C22 C12 C52 108.0(6) .
C22 C12 Ti11 81.7(3) .
C52 C12 Ti11 67.6(4) .
C22 C12 Ti1 70.0(3) .
C52 C12 Ti1 72.2(3) .
C22 C12 H12 126.0 .
C52 C12 H12 126.0 .
Ti1 C12 H12 123.4 .
C12 C22 C32 109.5(6) .
C12 C22 Ti1 77.6(3) .
C32 C22 Ti1 70.0(4) .
C12 C22 Ti11 67.2(3) .
C32 C22 Ti11 75.3(4) .
C12 C22 H22 125.3 .
C32 C22 H22 125.3 .
Ti1 C22 H22 118.9 .
C22 C32 C42 109.0(7) .
C22 C32 Ti1 75.7(4) .
C42 C32 Ti1 75.0(4) .
C22 C32 Ti11 74.0(4) .
C42 C32 Ti11 67.7(4) .
C22 C32 H32 125.5 .
C42 C32 H32 125.5 .
Ti1 C32 H32 115.9 .
C32 C42 C52 107.5(6) .
C32 C42 Ti1 70.5(4) .
C52 C42 Ti1 76.3(4) .
C32 C42 Ti11 80.8(4) .
C52 C42 Ti11 66.8(4) .
C32 C42 H42 126.2 .
C52 C42 H42 126.2 .
Ti1 C42 H42 118.9 .
C42 C52 C12 106.1(6) .
C42 C52 Ti11 78.6(4) .
C12 C52 Ti11 77.0(4) .
C42 C52 Ti1 69.5(3) .
C12 C52 Ti1 73.7(3) .
C42 C52 H52 127.0 .
C12 C52 H52 127.0 .
Ti1 C52 H52 121.6 .
O1B Ti2 O2B 73.39(16) .
C1B O1B Ti2 115.4(4) .
C1B O1B H1B 109.5 .
Ti2 O1B H1B 135.1 .
O1B C1B C2B 110.6(6) .
O1B C1B H1B1 109.5 .
C2B C1B H1B1 109.5 .
O1B C1B H1B2 109.5 .
C2B C1B H1B2 109.5 .
H1B1 C1B H1B2 108.1 .
O2B C2B C1B 108.3(6) .
O2B C2B H2B1 110.0 .
C1B C2B H2B1 110.0 .
O2B C2B H2B2 110.0 .
C1B C2B H2B2 110.0 .
H2B1 C2B H2B2 108.4 .
C2B O2B C3B 112.2(7) .
C2B O2B Ti2 116.4(4) .
C3B O2B Ti2 127.4(7) .
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 .
O1BB Ti21 O2BB 73.2(4) .
C1BB O1BB Ti21 117(2) .
C1BB O1BB H1BB 109.5 .
Ti21 O1BB H1BB 133.0 .
O1BB C1BB C2BB 105(3) .
O1BB C1BB H1B3 110.7 .
C2BB C1BB H1B3 110.7 .
O1BB C1BB H1B4 110.7 .
C2BB C1BB H1B4 110.7 .
H1B3 C1BB H1B4 108.8 .
O2BB C2BB C1BB 101(2) .
O2BB C2BB H2B3 111.5 .
C1BB C2BB H2B3 111.5 .
O2BB C2BB H2B4 111.5 .
C1BB C2BB H2B4 111.5 .
H2B3 C2BB H2B4 109.3 .
C2BB O2BB C3BB 114.4(15) .
C2BB O2BB Ti21 117.0(10) .
C3BB O2BB Ti21 122.6(12) .
O2BB C3BB H3B4 109.5 .
O2BB C3BB H3B5 109.5 .
H3B4 C3BB H3B5 109.5 .
O2BB C3BB H3B6 109.5 .
H3B4 C3BB H3B6 109.5 .
H3B5 C3BB H3B6 109.5 .
C1C O1C H1C 109.5 .
O1C C1C C2C 116(3) .
O1C C1C H1C1 108.2 .
C2C C1C H1C1 108.2 .
O1C C1C H1C2 108.2 .
C2C C1C H1C2 108.2 .
H1C1 C1C H1C2 107.4 .
O2C C2C C1C 108(2) .
O2C C2C H2C1 110.0 .
C1C C2C H2C1 110.0 .
O2C C2C H2C2 110.0 .
C1C C2C H2C2 110.0 .
H2C1 C2C H2C2 108.4 .
C2C O2C C3C 109.4(19) .
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 .
C53 C13 C23 108.2(4) .
C53 C13 H13 125.9 .
C23 C13 H13 125.9 .
C33 C23 C13 107.3(4) .
C33 C23 H23 126.4 .
C13 C23 H23 126.4 .
C23 C33 C43 108.4(4) .
C23 C33 H33 125.8 .
C43 C33 H33 125.8 .
C53 C43 C33 106.5(4) .
C53 C43 H43 126.7 .
C33 C43 H43 126.7 .
C13 C53 C43 109.7(4) .
C13 C53 H53 125.2 .
C43 C53 H53 125.2 .
C24 C14 C54 108.2(4) .
C24 C14 H14 125.9 .
C54 C14 H14 125.9 .
C14 C24 C34 108.4(4) .
C14 C24 H24 125.8 .
C34 C24 H24 125.8 .
C24 C34 C44 107.1(4) .
C24 C34 H34 126.4 .
C44 C34 H34 126.4 .
C54 C44 C34 107.9(4) .
C54 C44 H44 126.0 .
C34 C44 H44 126.0 .
C44 C54 C14 108.4(4) .
C44 C54 H54 125.8 .
C14 C54 H54 125.8 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ga1 Cl1 2.2258(13) .
Ga1 Cl3 2.2279(12) .
Ga1 Cl2 2.2427(13) .
Ga1 Ga1 2.4026(12) 3_665
Ti1 O2A 2.160(5) .
Ti1 O1A 2.191(5) .
Ti1 C32 2.230(8) .
Ti1 C42 2.285(7) .
Ti1 C22 2.300(6) .
Ti1 C51 2.336(5) .
Ti1 C52 2.370(6) .
Ti1 C11 2.378(6) .
Ti1 C12 2.390(6) .
Ti1 C41 2.403(5) .
Ti1 C21 2.433(6) .
Ti1 C31 2.436(6) .
O1A C1A 1.451(9) .
O1A H1A 0.8400 .
C1A C2A 1.472(11) .
C1A H1A1 0.9900 .
C1A H1A2 0.9900 .
C2A O2A 1.384(9) .
C2A H2A1 0.9900 .
C2A H2A2 0.9900 .
O2A C3A 1.522(12) .
C3A H3A1 0.9800 .
C3A H3A2 0.9800 .
C3A H3A3 0.9800 .
Ti11 C31 2.093(8) .
Ti11 O1AA 2.114(12) .
Ti11 O2AA 2.173(14) .
Ti11 C52 2.227(10) .
Ti11 C21 2.244(9) .
Ti11 C41 2.248(8) .
Ti11 C12 2.347(9) .
Ti11 C42 2.375(10) .
Ti11 C51 2.433(8) .
Ti11 C11 2.453(9) .
Ti11 C22 2.519(9) .
Ti11 C32 2.534(9) .
O1AA C1AA 1.54(3) .
O1AA H1AA 0.8400 .
C1AA C2AA 0.89(3) .
C1AA H1A3 0.9900 .
C1AA H1A4 0.9900 .
C2AA O2AA 1.60(2) .
C2AA H2A3 0.9900 .
C2AA H2A4 0.9900 .
O2AA C3AA 1.38(2) .
C3AA H3A4 0.9800 .
C3AA H3A5 0.9800 .
C3AA H3A6 0.9800 .
C11 C21 1.382(6) .
C11 C51 1.395(7) .
C11 H11 0.9500 .
C21 C31 1.398(7) .
C21 H21 0.9500 .
C31 C41 1.389(7) .
C31 H31 0.9500 .
C41 C51 1.388(7) .
C41 H41 0.9500 .
C51 H51 0.9500 .
C12 C22 1.312(8) .
C12 C52 1.396(9) .
C12 H12 0.9500 .
C22 C32 1.339(9) .
C22 H22 0.9500 .
C32 C42 1.340(11) .
C32 H32 0.9500 .
C42 C52 1.374(10) .
C42 H42 0.9500 .
C52 H52 0.9500 .
Ti2 O1B 2.155(4) .
Ti2 O2B 2.179(4) .
O1B C1B 1.430(7) .
O1B H1B 0.8400 .
C1B C2B 1.435(10) .
C1B H1B1 0.9900 .
C1B H1B2 0.9900 .
C2B O2B 1.429(8) .
C2B H2B1 0.9900 .
C2B H2B2 0.9900 .
O2B C3B 1.430(15) .
C3B H3B1 0.9800 .
C3B H3B2 0.9800 .
C3B H3B3 0.9800 .
Ti21 O1BB 2.149(11) .
Ti21 O2BB 2.195(11) .
O1BB C1BB 1.35(4) .
O1BB H1BB 0.8400 .
C1BB C2BB 1.67(4) .
C1BB H1B3 0.9900 .
C1BB H1B4 0.9900 .
C2BB O2BB 1.40(2) .
C2BB H2B3 0.9900 .
C2BB H2B4 0.9900 .
O2BB C3BB 1.48(3) .
C3BB H3B4 0.9800 .
C3BB H3B5 0.9800 .
C3BB H3B6 0.9800 .
O1C C1C 1.404(19) .
O1C H1C 0.8400 .
C1C C2C 1.507(18) .
C1C H1C1 0.9900 .
C1C H1C2 0.9900 .
C2C O2C 1.348(15) .
C2C H2C1 0.9900 .
C2C H2C2 0.9900 .
O2C C3C 1.440(16) .
C3C H3C1 0.9800 .
C3C H3C2 0.9800 .
C3C H3C3 0.9800 .
C13 C53 1.365(6) .
C13 C23 1.405(6) .
C13 H13 0.9500 .
C23 C33 1.394(6) .
C23 H23 0.9500 .
C33 C43 1.408(6) .
C33 H33 0.9500 .
C43 C53 1.394(6) .
C43 H43 0.9500 .
C53 H53 0.9500 .
C14 C24 1.376(6) .
C14 C54 1.393(7) .
C14 H14 0.9500 .
C24 C34 1.391(6) .
C24 H24 0.9500 .
C34 C44 1.412(6) .
C34 H34 0.9500 .
C44 C54 1.370(7) .
C44 H44 0.9500 .
C54 H54 0.9500 .
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
C3A H3A1 Cl41 0.98 2.74 3.53(4) 138.8 1_565
O1B H1B Cl4 0.84 2.44 3.124(10) 139.3 .
O1B H1B Cl41 0.84 2.37 2.969(12) 129.2 .
C1BB H1B4 Cl2 0.99 2.69 3.56(5) 147.8 3_655
C3BB H3B4 Cl4 0.98 2.60 3.44(3) 143.7 .
C3BB H3B4 Cl41 0.98 2.47 3.29(3) 140.4 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
Ti1 O1A C1A C2A -33.3(8)
O1A C1A C2A O2A 45.7(8)
C1A C2A O2A C3A 160.6(7)
C1A C2A O2A Ti1 -39.9(7)
Ti11 O1AA C1AA C2AA -19(4)
O1AA C1AA C2AA O2AA 7(5)
C1AA C2AA O2AA C3AA 170(3)
C1AA C2AA O2AA Ti11 8(3)
C51 C11 C21 C31 -0.1(5)
Ti1 C11 C21 C31 -64.6(3)
Ti11 C11 C21 C31 -60.5(4)
C51 C11 C21 Ti11 60.4(4)
C51 C11 C21 Ti1 64.5(3)
C11 C21 C31 C41 -0.9(5)
Ti11 C21 C31 C41 -72.0(4)
Ti1 C21 C31 C41 -64.0(4)
C11 C21 C31 Ti11 71.2(4)
C11 C21 C31 Ti1 63.1(3)
C21 C31 C41 C51 1.5(6)
Ti11 C31 C41 C51 -70.3(4)
Ti1 C31 C41 C51 -63.2(3)
C21 C31 C41 Ti11 71.8(4)
C21 C31 C41 Ti1 64.7(4)
C31 C41 C51 C11 -1.6(6)
Ti11 C41 C51 C11 -61.8(4)
Ti1 C41 C51 C11 -67.6(3)
C31 C41 C51 Ti1 66.1(3)
C31 C41 C51 Ti11 60.3(4)
C21 C11 C51 C41 1.0(5)
Ti1 C11 C51 C41 68.4(3)
Ti11 C11 C51 C41 56.5(4)
C21 C11 C51 Ti1 -67.4(3)
C21 C11 C51 Ti11 -55.5(3)
C52 C12 C22 C32 -0.7(7)
Ti11 C12 C22 C32 -63.9(5)
Ti1 C12 C22 C32 -63.3(5)
C52 C12 C22 Ti1 62.6(4)
C52 C12 C22 Ti11 63.2(4)
C12 C22 C32 C42 0.0(8)
Ti1 C22 C32 C42 -68.2(5)
Ti11 C22 C32 C42 -58.9(5)
C12 C22 C32 Ti1 68.2(4)
C12 C22 C32 Ti11 58.8(4)
C22 C32 C42 C52 0.8(9)
Ti1 C32 C42 C52 -67.9(5)
Ti11 C32 C42 C52 -62.1(5)
C22 C32 C42 Ti1 68.7(5)
C22 C32 C42 Ti11 62.8(6)
C32 C42 C52 C12 -1.2(8)
Ti1 C42 C52 C12 -65.2(4)
Ti11 C42 C52 C12 -72.7(4)
C32 C42 C52 Ti11 71.5(6)
C32 C42 C52 Ti1 64.1(5)
C22 C12 C52 C42 1.1(7)
Ti11 C12 C52 C42 73.9(5)
Ti1 C12 C52 C42 62.3(4)
C22 C12 C52 Ti11 -72.7(4)
C22 C12 C52 Ti1 -61.2(4)
Ti2 O1B C1B C2B 36.5(9)
O1B C1B C2B O2B -43.8(9)
C1B C2B O2B C3B -167.6(9)
C1B C2B O2B Ti2 33.3(7)
Ti21 O1BB C1BB C2BB 45(3)
O1BB C1BB C2BB O2BB -54(3)
C1BB C2BB O2BB C3BB -166(2)
C1BB C2BB O2BB Ti21 41(2)
O1C C1C C2C O2C 178(4)
C1C C2C O2C C3C 178(7)
C53 C13 C23 C33 1.0(5)
C13 C23 C33 C43 -1.2(5)
C23 C33 C43 C53 0.9(5)
C23 C13 C53 C43 -0.5(5)
C33 C43 C53 C13 -0.3(5)
C54 C14 C24 C34 0.0(5)
C14 C24 C34 C44 -0.7(5)
C24 C34 C44 C54 1.2(5)
C34 C44 C54 C14 -1.2(5)
C24 C14 C54 C44 0.8(5)
