#------------------------------------------------------------------------------
#$Date: 2011-09-10 04:16:28 +0100 (Sat, 10 Sep 2011) $
#$Revision: 25271 $
#$URL: svn://www.crystallography.net/cod/cif/2/2006297.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2006297
loop_
_publ_author_name
'Kienitz, C. O.'
'Th\"one, C.'
'Jones, P. G.'
_publ_section_title
;
 <i>cyclo</i>-Tetrakis(\m-oxo)tetrakis[iodo(\h^5^-methylcyclopentadienyl)titanium(IV)]
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              843
_journal_page_last               845
_journal_volume                  53
_journal_year                    1997
_chemical_formula_iupac          '[Ti4 I4 O4 (C6 H7)4]'
_chemical_formula_sum            'C24 H28 I4 O4 Ti4'
_chemical_formula_weight         1079.66
_chemical_name_systematic
;
 Cyclotetra[iodo-methylcyclopentadienyl-\m-oxo-titanium (IV)]
;
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.239(3)
_cell_length_b                   10.500(2)
_cell_length_c                   15.696(2)
_cell_measurement_reflns_used    54
_cell_measurement_temperature    143(2)
_cell_measurement_theta_max      11.5
_cell_measurement_theta_min      10
_cell_volume                     3170.7(9)
_computing_cell_refinement       DIF4
_computing_data_collection       'DIF4 (Stoe & Cie, 1992a)'
_computing_data_reduction        'REDU4 (Stoe & Cie, 1992b)'
_computing_molecular_graphics    'XP5 (Siemens, 1994)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993b)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      143(2)
_diffrn_measurement_device       'Stoe STADI4'
_diffrn_measurement_method       '\w-\q scan'
_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  0.0616
_diffrn_reflns_av_sigmaI/netI    0.1174
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       1
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            5730
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         3.15
_diffrn_standards_decay_%        2.2
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    4.893
_exptl_absorpt_correction_T_max  .699
_exptl_absorpt_correction_T_min  .447
_exptl_absorpt_correction_type   '\DF (SHELXA; Sheldrick, 1993a)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.262
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2016
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.216
_refine_diff_density_min         -1.071
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   0.65(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.018
_refine_ls_goodness_of_fit_obs   1.046
_refine_ls_hydrogen_treatment    'Methyl H atoms rigid, others riding'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     330
_refine_ls_number_reflns         5449
_refine_ls_number_restraints     695
_refine_ls_restrained_S_all      0.964
_refine_ls_restrained_S_obs      0.967
_refine_ls_R_factor_all          0.1167
_refine_ls_R_factor_obs          0.0766
_refine_ls_shift/esd_max         -0.002
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
'calc w = 1/[\s^2^(Fo^2^)+(0.0637P)^2^+52.2807P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_wR_factor_all         0.1860
_refine_ls_wR_factor_obs         0.1578
_reflns_number_observed          3776
_reflns_number_total             5449
_reflns_observed_criterion       >2sigma(I)
_[local]_cod_data_source_file    fg1201.cif
_[local]_cod_data_source_block   again
_cod_database_code               2006297
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z+1/2'
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
I1 0.0399(9) 0.0331(9) 0.0305(8) 0.0100(7) 0.0094(7) -0.0011(7)
Ti1 0.0186(18) 0.0172(19) 0.0181(17) 0.0005(15) -0.0034(15) -0.0017(15)
C11 0.027(6) 0.029(6) 0.030(7) 0.001(5) -0.004(5) 0.007(5)
C12 0.025(6) 0.030(5) 0.018(7) 0.003(5) -0.010(5) 0.003(5)
C13 0.026(5) 0.029(6) 0.018(7) 0.002(5) -0.004(4) 0.012(6)
C14 0.038(7) 0.031(6) 0.025(6) 0.001(5) -0.012(5) -0.002(5)
C15 0.035(6) 0.031(6) 0.023(4) 0.012(5) 0.000(5) 0.009(5)
C16 0.039(9) 0.046(10) 0.051(12) -0.007(8) 0.014(10) 0.020(9)
O1 0.017(4) 0.026(6) 0.031(6) 0.006(4) -0.003(4) -0.007(5)
Ti2 0.0203(18) 0.0160(18) 0.0193(18) 0.0020(15) -0.0005(15) -0.0031(15)
C21 0.033(6) 0.037(6) 0.024(4) -0.002(5) 0.005(6) 0.002(5)
C22 0.033(6) 0.032(6) 0.026(6) 0.006(5) 0.003(6) -0.008(5)
C23 0.037(7) 0.025(5) 0.030(8) -0.004(5) -0.009(6) -0.005(5)
C24 0.026(5) 0.031(6) 0.032(8) -0.006(5) -0.007(5) -0.003(6)
C25 0.028(5) 0.028(6) 0.021(6) 0.001(5) -0.002(5) 0.000(5)
C26 0.050(11) 0.058(11) 0.043(10) -0.027(10) 0.008(10) 0.007(10)
I2 0.0299(8) 0.0325(8) 0.0371(8) -0.0064(7) 0.0086(7) 0.0049(8)
I3 0.0352(9) 0.0342(8) 0.0403(9) -0.0006(7) -0.0124(7) 0.0137(8)
Ti3 0.0120(16) 0.0193(19) 0.0234(18) 0.0007(15) 0.0016(14) -0.0025(16)
C31 0.036(6) 0.034(6) 0.025(4) -0.006(6) -0.001(5) -0.001(5)
C32 0.028(6) 0.034(6) 0.031(7) -0.006(5) 0.011(4) -0.008(5)
C33 0.027(5) 0.039(7) 0.041(8) 0.008(5) 0.007(5) -0.012(6)
C34 0.041(7) 0.028(5) 0.036(8) 0.004(5) 0.010(6) -0.009(5)
C35 0.036(6) 0.026(6) 0.033(6) -0.006(5) 0.001(5) -0.012(5)
C36 0.051(11) 0.040(10) 0.034(9) 0.010(9) 0.004(9) 0.001(9)
O3 0.018(4) 0.025(5) 0.021(5) -0.008(4) -0.003(4) -0.003(5)
Ti4 0.0212(18) 0.0146(18) 0.0211(18) -0.0010(15) 0.0020(15) -0.0005(16)
C41 0.029(6) 0.027(5) 0.030(7) -0.002(5) 0.004(5) 0.009(5)
C42 0.028(6) 0.028(5) 0.034(7) -0.008(5) 0.006(5) 0.004(5)
C43 0.027(5) 0.036(7) 0.029(7) -0.001(5) 0.006(5) 0.016(6)
C44 0.033(6) 0.029(6) 0.038(7) 0.002(5) 0.015(5) 0.005(5)
C45 0.033(6) 0.031(6) 0.023(5) -0.009(6) 0.007(5) 0.007(5)
C46 0.038(10) 0.045(10) 0.071(14) 0.007(8) 0.011(10) 0.030(9)
I4 0.0363(8) 0.0354(9) 0.0327(8) -0.0023(7) -0.0087(7) -0.0069(8)
O2 0.012(5) 0.017(4) 0.023(5) 0.001(4) -0.004(4) 0.002(4)
O4 0.026(6) 0.019(4) 0.022(5) 0.000(4) 0.001(5) 0.001(4)
loop_
_atom_site_label
_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_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_type_symbol
I1 0.51614(8) 0.36267(15) 0.28872(9) 0.0345(4) Uani d . 1 I
Ti1 0.45035(19) 0.4521(4) 0.4263(2) 0.0180(8) Uani d U 1 Ti
C11 0.4386(8) 0.3040(15) 0.5421(11) 0.028(3) Uani d DU 1 C
C12 0.5030(8) 0.2810(15) 0.5033(10) 0.024(3) Uani d DU 1 C
H12 0.5164 0.2044 0.4756 0.029 Uiso calc R 1 H
C13 0.5449(8) 0.3921(16) 0.5125(10) 0.024(3) Uani d DU 1 C
H13 0.5911 0.4022 0.4923 0.029 Uiso calc R 1 H
C14 0.5063(9) 0.4832(16) 0.5562(12) 0.031(3) Uani d DU 1 C
H14 0.5215 0.5658 0.5723 0.037 Uiso calc R 1 H
C15 0.4404(9) 0.4295(15) 0.5719(12) 0.030(3) Uani d DU 1 C
H15 0.4028 0.4722 0.5987 0.036 Uiso calc R 1 H
C16 0.3792(10) 0.213(2) 0.5498(16) 0.045(6) Uani d DU 1 C
H16A 0.3367 0.2593 0.5644 0.054 Uiso calc R 1 H
H16B 0.3893 0.1502 0.5946 0.054 Uiso calc R 1 H
H16C 0.3725 0.1682 0.4955 0.054 Uiso calc R 1 H
O1 0.3597(7) 0.4191(12) 0.4057(10) 0.025(3) Uani d U 1 O
Ti2 0.27221(19) 0.4533(4) 0.3679(2) 0.0185(8) Uani d U 1 Ti
C21 0.2849(8) 0.4677(15) 0.2214(11) 0.031(3) Uani d DU 1 C
C22 0.3040(8) 0.3434(15) 0.2456(11) 0.030(3) Uani d DU 1 C
H22 0.3492 0.3075 0.2414 0.036 Uiso calc R 1 H
C23 0.2439(9) 0.2811(15) 0.2772(12) 0.031(3) Uani d DU 1 C
H23 0.2417 0.1968 0.2991 0.037 Uiso calc R 1 H
C24 0.1886(8) 0.3667(16) 0.2703(13) 0.030(3) Uani d DU 1 C
H24 0.1419 0.3499 0.2861 0.035 Uiso calc R 1 H
C25 0.2135(8) 0.4824(15) 0.2359(12) 0.026(3) Uani d DU 1 C
H25 0.1867 0.5566 0.2246 0.031 Uiso calc R 1 H
C26 0.3325(12) 0.568(2) 0.1862(16) 0.050(6) Uani d DU 1 C
H26A 0.3329 0.5623 0.1238 0.060 Uiso calc R 1 H
H26B 0.3796 0.5541 0.2081 0.060 Uiso calc R 1 H
H26C 0.3160 0.6521 0.2036 0.060 Uiso calc R 1 H
I2 0.19076(7) 0.36948(15) 0.49362(10) 0.0332(4) Uani d . 1 I
I3 0.21575(8) 0.88955(15) 0.25804(10) 0.0366(4) Uani d . 1 I
Ti3 0.27159(18) 0.7932(4) 0.3988(2) 0.0182(8) Uani d U 1 Ti
C31 0.2639(8) 0.7761(15) 0.5459(11) 0.032(3) Uani d DU 1 C
C32 0.1964(8) 0.7605(16) 0.5139(11) 0.031(3) Uani d DU 1 C
H32 0.1694 0.6850 0.5178 0.037 Uiso calc R 1 H
C33 0.1747(9) 0.8754(18) 0.4748(12) 0.036(4) Uani d DU 1 C
H33 0.1309 0.8908 0.4488 0.043 Uiso calc R 1 H
C34 0.2298(10) 0.9621(16) 0.4815(13) 0.035(3) Uani d DU 1 C
H34 0.2310 1.0456 0.4583 0.042 Uiso calc R 1 H
C35 0.2835(9) 0.9027(15) 0.5292(13) 0.032(3) Uani d DU 1 C
H35 0.3257 0.9418 0.5469 0.038 Uiso calc R 1 H
C36 0.3070(12) 0.675(2) 0.5881(14) 0.041(5) Uani d DU 1 C
H36A 0.3089 0.5998 0.5515 0.050 Uiso calc R 1 H
H36B 0.2862 0.6527 0.6430 0.050 Uiso calc R 1 H
H36C 0.3542 0.7078 0.5973 0.050 Uiso calc R 1 H
O3 0.3634(7) 0.8252(12) 0.3864(9) 0.021(2) Uani d U 1 O
Ti4 0.45495(18) 0.7894(4) 0.3871(2) 0.0190(8) Uani d U 1 Ti
C41 0.4638(8) 0.9397(14) 0.2727(11) 0.029(3) Uani d DU 1 C
C42 0.5211(8) 0.9560(16) 0.3270(11) 0.030(3) Uani d DU 1 C
H42 0.5306 1.0301 0.3597 0.036 Uiso calc R 1 H
C43 0.5623(9) 0.8447(17) 0.3255(12) 0.031(3) Uani d DU 1 C
H43 0.6039 0.8306 0.3566 0.037 Uiso calc R 1 H
C44 0.5304(9) 0.7598(16) 0.2699(13) 0.033(3) Uani d DU 1 C
H44 0.5473 0.6778 0.2549 0.040 Uiso calc R 1 H
C45 0.4685(9) 0.8164(15) 0.2394(12) 0.029(3) Uani d DU 1 C
H45 0.4356 0.7773 0.2026 0.035 Uiso calc R 1 H
C46 0.4092(11) 1.040(2) 0.2575(18) 0.051(6) Uani d DU 1 C
H46A 0.3718 1.0035 0.2225 0.061 Uiso calc R 1 H
H46B 0.4299 1.1122 0.2278 0.061 Uiso calc R 1 H
H46C 0.3901 1.0677 0.3122 0.061 Uiso calc R 1 H
I4 0.49438(8) 0.87831(15) 0.53893(10) 0.0348(4) Uani d . 1 I
O2 0.2624(6) 0.6251(14) 0.3811(9) 0.018(2) Uani d U 1 O
O4 0.4599(7) 0.6169(14) 0.4082(9) 0.022(3) Uani d U 1 O
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'
Ti Ti 0.2776 0.4457 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
O4 Ti1 O1 105.1(6) y
O4 Ti1 I1 99.5(5) y
O1 Ti1 I1 104.2(5) y
O1 Ti2 O2 104.7(6) y
O1 Ti2 I2 103.7(5) y
O2 Ti2 I2 100.5(4) y
O2 Ti3 O3 105.2(6) y
O2 Ti3 I3 101.9(5) y
O3 Ti3 I3 103.6(5) y
O3 Ti4 O4 104.8(6) y
O3 Ti4 I4 102.1(5) y
O4 Ti4 I4 99.7(5) y
Ti1 O1 Ti2 155.9(9) y
Ti3 O2 Ti2 168.2(7) y
Ti4 O3 Ti3 156.3(8) y
Ti1 O4 Ti4 171.0(9) y
X1A Ti1 O1 114.3 y
X1A Ti1 O4 118.6 y
X1A Ti1 I1 113.3 y
X1B Ti2 O1 116.8 y
X1B Ti2 O2 114.3 y
X1B Ti2 I2 115.0 y
X1C Ti3 O2 114.3 y
X1C Ti3 O3 115.0 y
X1C Ti3 I3 115.4 y
X1D Ti4 O3 114.6 y
X1D Ti4 O4 119.1 y
X1D Ti4 I4 114.2 y
O4 Ti1 C15 105.6(6) ?
O1 Ti1 C15 94.4(7) ?
O4 Ti1 C14 87.4(6) ?
O1 Ti1 C14 129.0(7) ?
C15 Ti1 C14 35.4(4) ?
O4 Ti1 C13 106.0(6) ?
O1 Ti1 C13 142.9(6) ?
C15 Ti1 C13 57.7(5) ?
C14 Ti1 C13 34.6(5) ?
O4 Ti1 C12 140.8(6) ?
O1 Ti1 C12 110.8(6) ?
C15 Ti1 C12 57.1(5) ?
C14 Ti1 C12 57.8(5) ?
C13 Ti1 C12 35.0(4) ?
O4 Ti1 C11 140.1(6) ?
O1 Ti1 C11 85.4(6) ?
C15 Ti1 C11 34.5(4) ?
C14 Ti1 C11 58.1(5) ?
C13 Ti1 C11 57.6(5) ?
C12 Ti1 C11 34.0(4) ?
C15 Ti1 I1 143.5(5) ?
C14 Ti1 I1 122.5(5) ?
C13 Ti1 I1 90.3(4) ?
C12 Ti1 I1 86.8(4) ?
C11 Ti1 I1 115.4(4) ?
C15 C11 C12 106.6(13) ?
C15 C11 C16 126.6(14) ?
C12 C11 C16 126.8(14) ?
C15 C11 Ti1 69.0(10) ?
C12 C11 Ti1 72.5(9) ?
C16 C11 Ti1 123.2(12) ?
C11 C12 C13 108.3(12) ?
C11 C12 Ti1 73.5(8) ?
C13 C12 Ti1 71.1(8) ?
C14 C13 C12 108.2(11) ?
C14 C13 Ti1 71.8(10) ?
C12 C13 Ti1 74.0(8) ?
C13 C14 C15 106.9(12) ?
C13 C14 Ti1 73.7(9) ?
C15 C14 Ti1 71.4(11) ?
C11 C15 C14 109.9(12) ?
C11 C15 Ti1 76.6(10) ?
C14 C15 Ti1 73.2(11) ?
O1 Ti2 C21 103.8(6) ?
O2 Ti2 C21 93.4(6) ?
O1 Ti2 C22 85.9(6) ?
O2 Ti2 C22 127.7(6) ?
C21 Ti2 C22 35.3(4) ?
O1 Ti2 C23 105.0(6) ?
O2 Ti2 C23 143.1(6) ?
C21 Ti2 C23 58.4(5) ?
C22 Ti2 C23 35.2(4) ?
O1 Ti2 C25 138.4(7) ?
O2 Ti2 C25 85.6(6) ?
C21 Ti2 C25 34.7(4) ?
C22 Ti2 C25 57.9(5) ?
C23 Ti2 C25 57.6(5) ?
O1 Ti2 C24 138.8(6) ?
O2 Ti2 C24 112.2(6) ?
C21 Ti2 C24 57.4(5) ?
C22 Ti2 C24 57.3(5) ?
C23 Ti2 C24 34.1(5) ?
C25 Ti2 C24 34.4(4) ?
C21 Ti2 I2 144.8(4) ?
C22 Ti2 I2 127.0(4) ?
C23 Ti2 I2 93.3(4) ?
C25 Ti2 I2 114.0(4) ?
C24 Ti2 I2 87.4(4) ?
C25 C21 C22 108.3(13) ?
C25 C21 C26 125.5(14) ?
C22 C21 C26 126.1(14) ?
C25 C21 Ti2 75.1(10) ?
C22 C21 Ti2 72.5(9) ?
C26 C21 Ti2 118.4(12) ?
C21 C22 C23 108.0(12) ?
C21 C22 Ti2 72.2(9) ?
C23 C22 Ti2 74.0(8) ?
C24 C23 C22 107.2(11) ?
C24 C23 Ti2 74.3(10) ?
C22 C23 Ti2 70.8(8) ?
C23 C24 C25 109.0(11) ?
C23 C24 Ti2 71.6(9) ?
C25 C24 Ti2 72.0(10) ?
C21 C25 C24 107.4(12) ?
C21 C25 Ti2 70.2(9) ?
C24 C25 Ti2 73.6(10) ?
O2 Ti3 C31 94.1(6) ?
O3 Ti3 C31 100.6(6) ?
O2 Ti3 C32 85.1(6) ?
O3 Ti3 C32 135.6(6) ?
C31 Ti3 C32 35.0(4) ?
O2 Ti3 C34 142.8(6) ?
O3 Ti3 C34 104.7(6) ?
C31 Ti3 C34 59.0(5) ?
C32 Ti3 C34 58.0(5) ?
O2 Ti3 C35 128.5(6) ?
O3 Ti3 C35 84.7(6) ?
C31 Ti3 C35 35.0(4) ?
C32 Ti3 C35 57.4(6) ?
C34 Ti3 C35 35.2(4) ?
O2 Ti3 C33 111.0(6) ?
O3 Ti3 C33 138.8(6) ?
C31 Ti3 C33 58.5(5) ?
C32 Ti3 C33 34.9(4) ?
C34 Ti3 C33 34.5(5) ?
C35 Ti3 C33 57.6(5) ?
C31 Ti3 I3 146.2(4) ?
C32 Ti3 I3 116.6(4) ?
C34 Ti3 I3 91.9(5) ?
C35 Ti3 I3 125.1(4) ?
C33 Ti3 I3 87.8(4) ?
C32 C31 C35 107.0(13) ?
C32 C31 C36 126.1(14) ?
C35 C31 C36 126.9(14) ?
C32 C31 Ti3 73.2(9) ?
C35 C31 Ti3 74.0(10) ?
C36 C31 Ti3 117.3(12) ?
C31 C32 C33 109.2(12) ?
C31 C32 Ti3 71.7(9) ?
C33 C32 Ti3 73.9(8) ?
C34 C33 C32 107.4(12) ?
C34 C33 Ti3 71.4(10) ?
C32 C33 Ti3 71.2(8) ?
C33 C34 C35 107.7(11) ?
C33 C34 Ti3 74.1(10) ?
C35 C34 Ti3 73.1(11) ?
C31 C35 C34 108.5(12) ?
C31 C35 Ti3 71.0(10) ?
C34 C35 Ti3 71.7(11) ?
O3 Ti4 C45 94.4(6) ?
O4 Ti4 C45 106.9(6) ?
O3 Ti4 C43 143.6(6) ?
O4 Ti4 C43 105.7(6) ?
C45 Ti4 C43 57.8(5) ?
O3 Ti4 C42 111.7(6) ?
O4 Ti4 C42 140.6(6) ?
C45 Ti4 C42 57.1(5) ?
C43 Ti4 C42 34.9(4) ?
O3 Ti4 C44 128.6(7) ?
O4 Ti4 C44 88.8(6) ?
C45 Ti4 C44 34.9(4) ?
C43 Ti4 C44 34.3(5) ?
C42 Ti4 C44 57.0(5) ?
O3 Ti4 C41 85.9(6) ?
O4 Ti4 C41 141.1(6) ?
C45 Ti4 C41 34.3(4) ?
C43 Ti4 C41 57.8(5) ?
C42 Ti4 C41 34.3(4) ?
C44 Ti4 C41 57.3(5) ?
C45 Ti4 I4 143.8(4) ?
C43 Ti4 I4 91.8(5) ?
C42 Ti4 I4 86.8(4) ?
C44 Ti4 I4 124.5(5) ?
C41 Ti4 I4 114.7(4) ?
C45 C41 C42 106.8(13) ?
C45 C41 C46 129.1(15) ?
C42 C41 C46 124.1(14) ?
C45 C41 Ti4 71.0(9) ?
C42 C41 Ti4 71.4(9) ?
C46 C41 Ti4 121.9(12) ?
C41 C42 C43 109.2(12) ?
C41 C42 Ti4 74.3(9) ?
C43 C42 Ti4 72.3(8) ?
C44 C43 C42 107.1(12) ?
C44 C43 Ti4 73.3(10) ?
C42 C43 Ti4 72.8(8) ?
C43 C44 C45 108.3(11) ?
C43 C44 Ti4 72.4(10) ?
C45 C44 Ti4 72.0(10) ?
C41 C45 C44 108.5(12) ?
C41 C45 Ti4 74.7(9) ?
C44 C45 Ti4 73.1(11) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
I1 Ti1 2.673(4) y
Ti1 O4 1.763(15) y
Ti1 O1 1.807(15) y
O1 Ti2 1.820(14) y
Ti2 O2 1.826(15) y
Ti2 I2 2.669(4) y
I3 Ti3 2.657(4) y
Ti3 O2 1.795(15) y
Ti3 O3 1.808(13) y
O3 Ti4 1.801(14) y
Ti4 O4 1.845(15) y
Ti4 I4 2.670(4) y
X1A Ti1 2.031 y
X1B Ti2 2.031 y
X1C Ti3 2.018 y
X1D Ti4 2.041 y
Ti1 C15 2.306(19) ?
Ti1 C14 2.329(19) ?
Ti1 C13 2.353(16) ?
Ti1 C12 2.391(16) ?
Ti1 C11 2.402(17) ?
C11 C15 1.399(15) ?
C11 C12 1.401(15) ?
C11 C16 1.499(18) ?
C12 C13 1.425(15) ?
C13 C14 1.391(18) ?
C14 C15 1.409(16) ?
Ti2 C21 2.318(17) ?
Ti2 C22 2.323(17) ?
Ti2 C23 2.365(17) ?
Ti2 C25 2.380(18) ?
Ti2 C24 2.400(19) ?
C21 C25 1.401(15) ?
C21 C22 1.408(15) ?
C21 C26 1.499(18) ?
C22 C23 1.418(15) ?
C23 C24 1.397(18) ?
C24 C25 1.412(15) ?
Ti3 C31 2.321(18) ?
Ti3 C32 2.340(18) ?
Ti3 C34 2.34(2) ?
Ti3 C35 2.36(2) ?
Ti3 C33 2.375(18) ?
C31 C32 1.402(15) ?
C31 C35 1.406(15) ?
C31 C36 1.498(18) ?
C32 C33 1.415(16) ?
C33 C34 1.401(19) ?
C34 C35 1.421(16) ?
Ti4 C45 2.349(19) ?
Ti4 C43 2.353(18) ?
Ti4 C42 2.358(17) ?
Ti4 C44 2.36(2) ?
Ti4 C41 2.397(17) ?
C41 C45 1.399(15) ?
C41 C42 1.403(15) ?
C41 C46 1.503(18) ?
C42 C43 1.412(15) ?
C43 C44 1.391(19) ?
C44 C45 1.415(15) ?