#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/72/4317261.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_4317261
loop_
_publ_author_name
'Shashank Mishra'
'Erwann Jeanneau'
'Marie-Hélène Berger'
'Jean-François Hochepied'
'Stéphane Daniele'
_publ_contact_author_address
;Université Claude Bernard Lyon 1
IRCELYON
2 avenue A. Einstein
69626 Villeurbanne Cédex
France.
;
_publ_contact_author_email       mishrashashank74@rediffmail.com
_publ_contact_author_fax         '(+33) 472445399'
_publ_contact_author_name        'Dr. Shashank Mishra'
_publ_contact_author_phone       '(+33) 472445329'
_publ_section_title
;
 Novel Heteroleptic Heterobimetallic Alkoxide Complexes as Facile
 Single-Source Precursors for Ta5+ Doped TiO2-SnO2 Nanoparticles
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              11184
_journal_page_last               11189
_journal_paper_doi               10.1021/ic102134w
_journal_volume                  49
_journal_year                    2010
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C16 H40 Cl4 O6 Sn Ti '
_chemical_formula_sum            'C16 H40 Cl4 O6 Sn Ti'
_chemical_formula_weight         636.86
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             10-06-10
_audit_creation_method           CRYSTALS_ver_14.06
_cell_angle_alpha                90
_cell_angle_beta                 106.034(9)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.6599(8)
_cell_length_b                   14.9929(10)
_cell_length_c                   10.1380(9)
_cell_measurement_reflns_used    11054
_cell_measurement_temperature    100
_cell_measurement_theta_max      29.5041
_cell_measurement_theta_min      3.4169
_cell_volume                     1411.2(2)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
;
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 10.4685
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.902
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.033
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            15378
_diffrn_reflns_theta_full        26.877
_diffrn_reflns_theta_max         29.535
_diffrn_reflns_theta_min         3.424
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.571
_exptl_absorpt_correction_T_max  0.628
_exptl_absorpt_correction_T_min  0.558
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
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            colorless
_exptl_crystal_density_diffrn    1.499
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             648
_exptl_crystal_size_max          0.5247
_exptl_crystal_size_mid          0.5051
_exptl_crystal_size_min          0.4000
_refine_diff_density_max         0.97
_refine_diff_density_min         -1.80
_refine_ls_abs_structure_details 'Flack (1983), 0 Friedel-pairs'
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9632
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         3682
_refine_ls_number_restraints     40
_refine_ls_R_factor_all          0.0461
_refine_ls_R_factor_gt           0.0403
_refine_ls_shift/su_max          0.0006447
_refine_ls_shift/su_mean         0.0000495
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)] 
 where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)²]² 
 Ai are: 
 0.158E+04 0.232E+04 0.120E+04 288. 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0710
_refine_ls_wR_factor_gt          0.0656
_refine_ls_wR_factor_ref         0.0710
_reflns_limit_h_max              12
_reflns_limit_h_min              -13
_reflns_limit_k_max              20
_reflns_limit_k_min              0
_reflns_limit_l_max              12
_reflns_limit_l_min              0
_reflns_number_gt                3252
_reflns_number_total             3682
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   1.72
_oxford_diffrn_Wilson_scale      0.05
_oxford_refine_ls_r_factor_ref   0.0461
_oxford_refine_ls_scale          4.94(5)
_oxford_reflns_number_all        3682
_oxford_reflns_threshold_expression_ref I>-10.0\s(I)
_oxford_structure_analysis_title 'smr258 in P 1 21 1'
_cod_data_source_file            ic102134w_si_002_2.cif
_cod_data_source_block           complex_3
_cod_original_sg_symbol_H-M      'P 21/m '
_cod_original_formula_sum        'C16 H40 Cl4 O6 Sn Ti '
_cod_database_code               4317261
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
x,-y+1/2,z
-x,y+1/2,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_oxford_atom_site_special_shape
_atom_site_attached_hydrogens
Sn1 Sn 0.61871(3) 0.2500 0.59081(3) 0.0197 1.0000 Uani S T . . . . .
Cl2 Cl 0.43306(13) 0.2500 0.37000(11) 0.0263 1.0000 Uani S T . . . . .
Cl3 Cl 0.74072(11) 0.36926(8) 0.51621(11) 0.0401 1.0000 Uani . . . . . . .
O1 O 0.4855(3) 0.33083(15) 0.6694(2) 0.0217 1.0000 Uani . . . . . . .
Ti1 Ti 0.35527(8) 0.2500 0.75025(8) 0.0149 1.0000 Uani S T . . . . .
Cl1 Cl 0.79509(15) 0.2500 0.81551(14) 0.0618 1.0000 Uani S T . . . . .
O3 O 0.2284(4) 0.2734(3) 0.5529(4) 0.0217 0.5000 Uani . . . . . . .
C5 C 0.0808(6) 0.2500 0.4774(6) 0.0343 1.0000 Uani S TU . . . . .
C4 C 0.6366(7) 0.3328(4) 1.1212(6) 0.0615 1.0000 Uani . U . . . . .
C3 C 0.5569(6) 0.2500 1.0667(6) 0.0351 1.0000 Uani S TU . . . . .
C2 C 0.5720(5) 0.4802(3) 0.7489(4) 0.0383 1.0000 Uani . . . . . . .
C1 C 0.4665(4) 0.4256(2) 0.6421(4) 0.0267 1.0000 Uani . . . . . . .
C6 C 0.0487(6) 0.3320(4) 0.3924(6) 0.0636 1.0000 Uani . U . . . . .
C10 C 0.2253(8) 0.4116(6) 0.8758(8) 0.0336 0.5000 Uani D U . 1 1 . .
O4 O 0.2874(8) 0.3366(6) 0.8248(7) 0.0202 0.5000 Uani . . . 1 1 . .
O5 O 0.2465(8) 0.3418(6) 0.7780(7) 0.0218 0.5000 Uani . . . 1 2 . .
C7 C 0.1296(8) 0.3735(6) 0.8255(8) 0.0352 0.5000 Uani D U . 1 2 . .
O2 O 0.5263(4) 0.2765(3) 0.9207(4) 0.0212 0.5000 Uani . . . . . . .
C11 C 0.1089(13) 0.4512(11) 0.7614(17) 0.0419 0.5000 Uani D U . 1 1 . .
C8 C 0.0762(15) 0.4609(9) 0.7594(18) 0.0424 0.5000 Uani D U . 1 2 . .
C12 C 0.1853(17) 0.3748(11) 0.9978(11) 0.0377 0.5000 Uani D U . 1 1 . .
C9 C 0.1625(17) 0.3881(12) 0.9782(11) 0.0446 0.5000 Uani D U . 1 2 . .
H3 H 0.2720 0.2500 0.5019 0.0328 1.0000 Uiso . . . . . . .
H2 H 0.5916 0.2500 0.9006 0.0324 1.0000 Uiso . . . . . . .
H41 H 0.5827 0.3829 1.0727 0.0920 1.0000 Uiso . . . . . . .
H42 H 0.6476 0.3366 1.2185 0.0922 1.0000 Uiso . . . . . . .
H43 H 0.7325 0.3302 1.1068 0.0923 1.0000 Uiso . . . . . . .
H21 H 0.5583 0.5424 0.7261 0.0567 1.0000 Uiso . . . . . . .
H22 H 0.5564 0.4700 0.8378 0.0567 1.0000 Uiso . . . . . . .
H23 H 0.6699 0.4627 0.7519 0.0572 1.0000 Uiso . . . . . . .
H11 H 0.3679 0.4415 0.6426 0.0320 1.0000 Uiso . . . . . . .
H12 H 0.4798 0.4379 0.5522 0.0318 1.0000 Uiso . . . . . . .
H61 H -0.0544 0.3344 0.3511 0.0952 1.0000 Uiso . . . . . . .
H62 H 0.0834 0.3829 0.4533 0.0948 1.0000 Uiso . . . . . . .
H63 H 0.1000 0.3293 0.3212 0.0948 1.0000 Uiso . . . . . . .
H101 H 0.2997 0.4570 0.9075 0.0401 0.5000 Uiso . . . 1 1 . .
H71 H 0.0505 0.3301 0.7989 0.0421 0.5000 Uiso . . . 1 2 . .
H111 H 0.0668 0.5011 0.7949 0.0631 0.5000 Uiso . . . 1 1 . .
H112 H 0.1477 0.4699 0.6880 0.0631 0.5000 Uiso . . . 1 1 . .
H113 H 0.0344 0.4066 0.7258 0.0631 0.5000 Uiso . . . 1 1 . .
H81 H -0.0116 0.4776 0.7797 0.0629 0.5000 Uiso . . . 1 2 . .
H82 H 0.1491 0.5066 0.7962 0.0631 0.5000 Uiso . . . 1 2 . .
H83 H 0.0606 0.4570 0.6617 0.0629 0.5000 Uiso . . . 1 2 . .
H121 H 0.1504 0.4217 1.0450 0.0561 0.5000 Uiso . . . 1 1 . .
H122 H 0.2662 0.3455 1.0581 0.0559 0.5000 Uiso . . . 1 1 . .
H123 H 0.1067 0.3314 0.9658 0.0559 0.5000 Uiso . . . 1 1 . .
H91 H 0.0810 0.4150 1.0004 0.0658 0.5000 Uiso . . . 1 2 . .
H92 H 0.2447 0.4292 1.0063 0.0659 0.5000 Uiso . . . 1 2 . .
H93 H 0.1884 0.3335 1.0261 0.0662 0.5000 Uiso . . . 1 2 . .
H51 H 0.0231 0.2500 0.5396 0.0412 1.0000 Uiso . . . . . . .
H31 H 0.4686 0.2500 1.0909 0.0422 1.0000 Uiso . . . . . . .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Cl 0.1484 0.1585 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784
-9.5574 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Ti 0.2776 0.4457 9.7595 7.8508 7.3558 0.5000 1.6991 35.6338 1.9021 116.1050
1.2807 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Sn -0.6537 1.4246 19.1889 5.8303 19.1005 0.5031 4.4585 26.8909 2.4663 83.9572
4.7821 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 3_555 Sn1 . Cl3 3_555 95.57(7) yes
O1 3_555 Sn1 . Cl2 . 88.62(7) yes
Cl3 3_555 Sn1 . Cl2 . 90.66(4) yes
O1 3_555 Sn1 . Cl3 . 166.85(7) yes
Cl3 3_555 Sn1 . Cl3 . 97.56(5) yes
Cl2 . Sn1 . Cl3 . 90.66(4) yes
O1 3_555 Sn1 . O1 . 71.29(13) yes
Cl3 3_555 Sn1 . O1 . 166.85(7) yes
Cl2 . Sn1 . O1 . 88.62(7) yes
Cl3 . Sn1 . O1 . 95.57(7) yes
O1 3_555 Sn1 . Ti1 . 35.65(6) yes
Cl3 3_555 Sn1 . Ti1 . 131.22(3) yes
Cl2 . Sn1 . Ti1 . 88.80(3) yes
Cl3 . Sn1 . Ti1 . 131.22(3) yes
O1 . Sn1 . Ti1 . 35.65(6) yes
O1 3_555 Sn1 . Cl1 . 89.35(8) yes
Cl3 3_555 Sn1 . Cl1 . 90.99(4) yes
Cl2 . Sn1 . Cl1 . 177.50(5) yes
Cl3 . Sn1 . Cl1 . 90.99(4) yes
O1 . Sn1 . Cl1 . 89.35(8) yes
Ti1 . Sn1 . Cl1 . 88.70(4) yes
Sn1 . O1 . Ti1 . 108.56(10) yes
Sn1 . O1 . C1 . 123.9(2) yes
Ti1 . O1 . C1 . 126.2(2) yes
O2 3_555 Ti1 . O1 . 90.60(14) yes
O2 3_555 Ti1 . O1 3_555 77.66(14) yes
O1 . Ti1 . O1 3_555 71.59(13) yes
O2 3_555 Ti1 . Sn1 . 82.31(12) yes
O1 . Ti1 . Sn1 . 35.80(7) yes
O1 3_555 Ti1 . Sn1 . 35.80(7) yes
O2 3_555 Ti1 . O3 3_555 153.80(17) yes
O1 . Ti1 . O3 3_555 88.81(14) yes
O1 3_555 Ti1 . O3 3_555 77.31(14) yes
Sn1 . Ti1 . O3 3_555 81.97(12) yes
O2 3_555 Ti1 . O4 3_555 78.6(2) yes
O1 . Ti1 . O4 3_555 164.1(3) yes
O1 3_555 Ti1 . O4 3_555 94.5(3) yes
Sn1 . Ti1 . O4 3_555 129.8(3) yes
O3 3_555 Ti1 . O4 3_555 95.8(2) yes
O2 3_555 Ti1 . O3 . 164.23(17) yes
O1 . Ti1 . O3 . 77.31(14) yes
O1 3_555 Ti1 . O3 . 88.81(14) yes
Sn1 . Ti1 . O3 . 81.97(12) yes
O3 3_555 Ti1 . O3 . 19.6(2) yes
O2 3_555 Ti1 . O4 . 95.2(2) yes
O1 . Ti1 . O4 . 94.5(3) yes
O1 3_555 Ti1 . O4 . 164.1(3) yes
Sn1 . Ti1 . O4 . 129.8(3) yes
O3 3_555 Ti1 . O4 . 110.9(2) yes
O2 3_555 Ti1 . O2 . 22.1(3) yes
O1 . Ti1 . O2 . 77.66(14) yes
O1 3_555 Ti1 . O2 . 90.60(14) yes
Sn1 . Ti1 . O2 . 82.31(12) yes
O3 3_555 Ti1 . O2 . 164.23(17) yes
O4 3_555 Ti1 . O3 . 110.9(2) yes
O4 3_555 Ti1 . O4 . 98.0(6) yes
O3 . Ti1 . O4 . 95.8(2) yes
O4 3_555 Ti1 . O2 . 95.2(2) yes
O3 . Ti1 . O2 . 153.80(17) yes
O4 . Ti1 . O2 . 78.6(2) yes
O2 3_555 Ti1 . O1 . 90.60(14) yes
O2 3_555 Ti1 . O1 3_555 77.66(14) yes
O1 . Ti1 . O1 3_555 71.59(13) yes
O2 3_555 Ti1 . Sn1 . 82.31(12) yes
O1 . Ti1 . Sn1 . 35.80(7) yes
O1 3_555 Ti1 . Sn1 . 35.80(7) yes
O2 3_555 Ti1 . O3 3_555 153.80(17) yes
O1 . Ti1 . O3 3_555 88.81(14) yes
O1 3_555 Ti1 . O3 3_555 77.31(14) yes
Sn1 . Ti1 . O3 3_555 81.97(12) yes
O2 3_555 Ti1 . O5 3_555 95.1(2) yes
O1 . Ti1 . O5 3_555 162.4(3) yes
O1 3_555 Ti1 . O5 3_555 93.4(3) yes
Sn1 . Ti1 . O5 3_555 128.7(3) yes
O3 3_555 Ti1 . O5 3_555 78.8(2) yes
O2 3_555 Ti1 . O3 . 164.23(17) yes
O1 . Ti1 . O3 . 77.31(14) yes
O1 3_555 Ti1 . O3 . 88.81(14) yes
Sn1 . Ti1 . O3 . 81.97(12) yes
O3 3_555 Ti1 . O3 . 19.6(2) yes
O2 3_555 Ti1 . O5 . 112.4(2) yes
O1 . Ti1 . O5 . 93.4(3) yes
O1 3_555 Ti1 . O5 . 162.4(3) yes
Sn1 . Ti1 . O5 . 128.7(3) yes
O3 3_555 Ti1 . O5 . 93.8(2) yes
O2 3_555 Ti1 . O2 . 22.1(3) yes
O1 . Ti1 . O2 . 77.66(14) yes
O1 3_555 Ti1 . O2 . 90.60(14) yes
Sn1 . Ti1 . O2 . 82.31(12) yes
O3 3_555 Ti1 . O2 . 164.23(17) yes
O5 3_555 Ti1 . O3 . 93.8(2) yes
O5 3_555 Ti1 . O5 . 99.7(6) yes
O3 . Ti1 . O5 . 78.8(2) yes
O5 3_555 Ti1 . O2 . 112.4(2) yes
O3 . Ti1 . O2 . 153.80(17) yes
O5 . Ti1 . O2 . 95.1(2) yes
Ti1 . O3 . C5 . 134.2(3) yes
Ti1 . O3 . H3 . 105.3 no
C5 . O3 . H3 . 99.3 no
C6 3_555 C5 . O3 . 121.4(4) yes
C6 3_555 C5 . O3 3_555 97.0(4) yes
O3 . C5 . O3 3_555 27.8(4) yes
C6 3_555 C5 . C6 . 111.9(6) yes
O3 . C5 . C6 . 97.0(4) yes
O3 3_555 C5 . C6 . 121.4(4) yes
C6 3_555 C5 . H51 . 108.6 no
O3 . C5 . H51 . 108.5 no
O3 3_555 C5 . H51 . 108.5 no
C6 . C5 . H51 . 108.6 no
C3 . C4 . H41 . 108.0 no
C3 . C4 . H42 . 109.3 no
H41 . C4 . H42 . 111.4 no
C3 . C4 . H43 . 109.1 no
H41 . C4 . H43 . 110.7 no
H42 . C4 . H43 . 108.3 no
C4 3_555 C3 . C4 . 113.4(6) yes
C4 3_555 C3 . O2 3_555 95.0(3) yes
C4 . C3 . O2 3_555 122.4(4) yes
C4 3_555 C3 . O2 . 122.4(4) yes
C4 . C3 . O2 . 95.0(3) yes
O2 3_555 C3 . O2 . 31.1(4) yes
C4 3_555 C3 . H31 . 108.3 no
C4 . C3 . H31 . 108.3 no
O2 3_555 C3 . H31 . 108.3 no
O2 . C3 . H31 . 108.3 no
C1 . C2 . H21 . 109.5 no
C1 . C2 . H22 . 109.6 no
H21 . C2 . H22 . 109.4 no
C1 . C2 . H23 . 109.6 no
H21 . C2 . H23 . 109.7 no
H22 . C2 . H23 . 109.2 no
C2 . C1 . O1 . 111.7(3) yes
C2 . C1 . H11 . 109.2 no
O1 . C1 . H11 . 107.9 no
C2 . C1 . H12 . 109.5 no
O1 . C1 . H12 . 108.7 no
H11 . C1 . H12 . 109.8 no
C5 . C6 . H61 . 107.8 no
C5 . C6 . H62 . 107.4 no
H61 . C6 . H62 . 112.1 no
C5 . C6 . H63 . 109.0 no
H61 . C6 . H63 . 110.6 no
H62 . C6 . H63 . 109.9 no
O4 . C10 . C11 . 109.3(9) yes
O4 . C10 . C12 . 103.7(8) yes
C11 . C10 . C12 . 118.4(10) yes
O4 . C10 . H101 . 108.8 no
C11 . C10 . H101 . 107.8 no
C12 . C10 . H101 . 108.6 no
C10 . O4 . Ti1 . 175.3(6) yes
Ti1 . O5 . C7 . 149.1(7) yes
O5 . C7 . C8 . 110.4(9) yes
O5 . C7 . C9 . 115.7(8) yes
C8 . C7 . C9 . 106.3(11) yes
O5 . C7 . H71 . 108.4 no
C8 . C7 . H71 . 108.1 no
C9 . C7 . H71 . 107.7 no
C3 . O2 . Ti1 . 132.4(3) yes
C3 . O2 . O2 3_555 74.45(18) yes
Ti1 . O2 . O2 3_555 78.96(13) yes
C3 . O2 . H2 . 99.5 no
Ti1 . O2 . H2 . 101.0 no
O2 3_555 O2 . H2 . 60.9 no
C10 . C11 . H111 . 109.7 no
C10 . C11 . H112 . 110.1 no
H111 . C11 . H112 . 109.9 no
C10 . C11 . H113 . 109.5 no
H111 . C11 . H113 . 108.9 no
H112 . C11 . H113 . 108.6 no
C7 . C8 . H81 . 110.4 no
C7 . C8 . H82 . 108.6 no
H81 . C8 . H82 . 108.8 no
C7 . C8 . H83 . 110.1 no
H81 . C8 . H83 . 109.9 no
H82 . C8 . H83 . 109.0 no
C10 . C12 . H121 . 110.3 no
C10 . C12 . H122 . 110.2 no
H121 . C12 . H122 . 110.8 no
C10 . C12 . H123 . 108.8 no
H121 . C12 . H123 . 107.5 no
H122 . C12 . H123 . 109.1 no
C7 . C9 . H91 . 110.3 no
C7 . C9 . H92 . 108.2 no
H91 . C9 . H92 . 108.4 no
C7 . C9 . H93 . 110.5 no
H91 . C9 . H93 . 111.0 no
H92 . C9 . H93 . 108.3 no
O3 . H3 . O3 3_555 50.1 no
O2 . H2 . O2 3_555 58.2 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Sn1 . O1 3_555 2.080(2) yes
Sn1 . Cl3 3_555 2.3770(10) yes
Sn1 . Cl2 . 2.4514(12) yes
Sn1 . Cl3 . 2.3770(10) yes
Sn1 . O1 . 2.080(2) yes
Sn1 . Ti1 . 3.3706(9) yes
Sn1 . Cl1 . 2.4389(15) yes
O1 . Ti1 . 2.072(2) yes
O1 . C1 . 1.450(4) yes
Ti1 . O2 3_555 2.073(4) yes
Ti1 . O3 3_555 2.067(4) yes
Ti1 . O4 3_555 1.720(9) yes
Ti1 . O3 . 2.068(4) yes
Ti1 . O4 . 1.720(9) yes
Ti1 . O2 . 2.073(4) yes
Ti1 . O2 3_555 2.073(4) yes
Ti1 . O3 3_555 2.067(4) yes
Ti1 . O5 3_555 1.800(9) yes
Ti1 . O3 . 2.068(4) yes
Ti1 . O5 . 1.800(9) yes
Ti1 . O2 . 2.073(4) yes
O3 . C5 . 1.462(6) yes
O3 . H3 . 0.830 no
C5 . C6 3_555 1.485(6) yes
C5 . C6 . 1.485(6) yes
C5 . H51 . 0.950 no
C4 . C3 . 1.485(6) yes
C4 . H41 . 0.968 no
C4 . H42 . 0.964 no
C4 . H43 . 0.977 no
C3 . O2 3_555 1.481(6) yes
C3 . O2 . 1.481(6) yes
C3 . H31 . 0.951 no
C2 . C1 . 1.507(5) yes
C2 . H21 . 0.961 no
C2 . H22 . 0.966 no
C2 . H23 . 0.974 no
C1 . H11 . 0.983 no
C1 . H12 . 0.972 no
C6 . H61 . 0.968 no
C6 . H62 . 0.980 no
C6 . H63 . 0.983 no
C10 . O4 . 1.437(12) yes
C10 . C11 . 1.497(9) yes
C10 . C12 . 1.500(9) yes
C10 . H101 . 0.977 no
O5 . C7 . 1.425(11) yes
C7 . C8 . 1.498(9) yes
C7 . C9 . 1.508(9) yes
C7 . H71 . 0.982 no
O2 . O2 3_555 0.794(9) yes
O2 . H2 . 0.817 no
C11 . H111 . 0.957 no
C11 . H112 . 0.962 no
C11 . H113 . 0.975 no
C8 . H81 . 0.959 no
C8 . H82 . 0.979 no
C8 . H83 . 0.962 no
C12 . H121 . 0.962 no
C12 . H122 . 0.955 no
C12 . H123 . 0.985 no
C9 . H91 . 0.965 no
C9 . H92 . 0.983 no
C9 . H93 . 0.950 no
