#------------------------------------------------------------------------------
#$Date: 2016-03-23 15:31:18 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179332 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/29/4322979.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_4322979
loop_
_publ_author_name
'Andrea V. Firth'
'Douglas W. Stephan'
_publ_section_title
;
 Monocyclopentadienyl-Titanium Aryloxide Sulfide Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4726
_journal_page_last               4731
_journal_paper_doi               10.1021/ic9800839
_journal_volume                  37
_journal_year                    1998
_chemical_formula_sum            'C40 H50 O2 S3 Ti2'
_chemical_formula_weight         754.78
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                111.4410(10)
_cell_angle_beta                 101.2400(10)
_cell_angle_gamma                94.5950(10)
_cell_formula_units_Z            2
_cell_length_a                   9.8558(3)
_cell_length_b                   15.0095(4)
_cell_length_c                   15.4839(4)
_cell_measurement_temperature    293(2)
_cell_volume                     2062.19(10)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_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  0.1248
_diffrn_reflns_av_sigmaI/netI    0.6909
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            10067
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.46
_exptl_absorpt_coefficient_mu    0.570
_exptl_crystal_density_diffrn    1.216
_exptl_crystal_F_000             796
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.430
_refine_diff_density_min         -0.359
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.359
_refine_ls_goodness_of_fit_obs   0.866
_refine_ls_matrix_type           full
_refine_ls_number_parameters     424
_refine_ls_number_reflns         6620
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.497
_refine_ls_restrained_S_obs      0.866
_refine_ls_R_factor_all          0.2048
_refine_ls_R_factor_obs          0.0971
_refine_ls_shift/esd_max         0.241
_refine_ls_shift/esd_mean        0.030
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0935P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.3280
_refine_ls_wR_factor_obs         0.1984
_reflns_number_observed          1016
_reflns_number_total             6673
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic9800839_6.cif
_cod_data_source_block           '[CpTi(OC6H4-iPr2)]2(S)(S2)'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0935P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0935P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4322979
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Ti1 Ti 0.5367(2) 0.74533(13) 0.11593(13) 0.0558(6) Uani 1 d . .
Ti2 Ti 0.5312(2) 0.70388(14) 0.31157(14) 0.0613(6) Uani 1 d . .
S1 S 0.3814(3) 0.7577(2) 0.2143(2) 0.0679(9) Uani 1 d . .
S2 S 0.6752(3) 0.6316(2) 0.1306(2) 0.0739(9) Uani 1 d . .
S3 S 0.7461(3) 0.7198(2) 0.2739(2) 0.0740(9) Uani 1 d . .
O1 O 0.6528(6) 0.8613(5) 0.1656(4) 0.058(2) Uani 1 d . .
O2 O 0.4702(6) 0.5749(5) 0.2730(5) 0.071(2) Uani 1 d . .
C1 C 0.4750(17) 0.6281(10) -0.0447(9) 0.093(4) Uani 1 d . .
H1A H 0.5049(17) 0.5644(10) -0.0655(9) 0.112 Uiso 1 calc R .
C2 C 0.5492(14) 0.7132(15) -0.0437(9) 0.105(5) Uani 1 d . .
H2A H 0.6341(14) 0.7187(15) -0.0667(9) 0.126 Uiso 1 calc R .
C3 C 0.4647(22) 0.7807(11) -0.0206(10) 0.110(5) Uani 1 d . .
H3A H 0.4828(22) 0.8455(11) -0.0215(10) 0.131 Uiso 1 calc R .
C4 C 0.3506(16) 0.7470(16) 0.0005(10) 0.120(6) Uani 1 d . .
H4A H 0.2700(16) 0.7799(16) 0.0119(10) 0.144 Uiso 1 calc R .
C5 C 0.3568(16) 0.6454(11) -0.0160(8) 0.087(4) Uani 1 d . .
H5A H 0.2823(16) 0.5974(11) -0.0170(8) 0.104 Uiso 1 calc R .
C6 C 0.7083(11) 0.9442(8) 0.1555(8) 0.065(3) Uani 1 d . .
C7 C 0.6339(10) 1.0210(7) 0.1692(7) 0.054(3) Uani 1 d . .
C8 C 0.6915(12) 1.1056(9) 0.1631(9) 0.083(4) Uani 1 d . .
H8A H 0.6452(12) 1.1588(9) 0.1747(9) 0.100 Uiso 1 calc R .
C9 C 0.8178(13) 1.1084(8) 0.1395(8) 0.076(3) Uani 1 d . .
H9A H 0.8563(13) 1.1646(8) 0.1349(8) 0.091 Uiso 1 calc R .
C10 C 0.8904(11) 1.0322(9) 0.1223(8) 0.076(3) Uani 1 d . .
H10A H 0.9757(11) 1.0375(9) 0.1059(8) 0.092 Uiso 1 calc R .
C11 C 0.8371(12) 0.9457(9) 0.1293(9) 0.082(4) Uani 1 d . .
C12 C 0.4955(12) 1.0175(9) 0.1990(10) 0.088(4) Uani 1 d . .
H12A H 0.4582(12) 0.9490(9) 0.1808(10) 0.106 Uiso 1 calc R .
C13 C 0.3876(12) 1.0578(9) 0.1463(9) 0.108(5) Uani 1 d . .
H13A H 0.3023(12) 1.0543(9) 0.1670(9) 0.162 Uiso 1 calc R .
H13B H 0.3694(12) 1.0204(9) 0.0788(9) 0.162 Uiso 1 calc R .
H13C H 0.4226(12) 1.1242(9) 0.1597(9) 0.162 Uiso 1 calc R .
C14 C 0.5142(14) 1.0680(10) 0.3083(9) 0.124(5) Uani 1 d . .
H14A H 0.5830(14) 1.0415(10) 0.3403(9) 0.186 Uiso 1 calc R .
H14B H 0.4264(14) 1.0576(10) 0.3240(9) 0.186 Uiso 1 calc R .
H14C H 0.5449(14) 1.1364(10) 0.3283(9) 0.186 Uiso 1 calc R .
C15 C 0.9134(13) 0.8609(10) 0.1139(12) 0.113(6) Uani 1 d . .
H15A H 0.8449(13) 0.8054(10) 0.1052(12) 0.135 Uiso 1 calc R .
C16 C 1.0288(16) 0.8781(12) 0.2040(12) 0.160(7) Uani 1 d . .
H16A H 1.0765(16) 0.8231(12) 0.1929(12) 0.240 Uiso 1 calc R .
H16B H 0.9870(16) 0.8867(12) 0.2570(12) 0.240 Uiso 1 calc R .
H16C H 1.0947(16) 0.9352(12) 0.2183(12) 0.240 Uiso 1 calc R .
C17 C 0.9687(16) 0.8319(10) 0.0181(12) 0.170(7) Uani 1 d . .
H17A H 1.0168(16) 0.7774(10) 0.0112(12) 0.255 Uiso 1 calc R .
H17B H 1.0318(16) 0.8859(10) 0.0216(12) 0.255 Uiso 1 calc R .
H17C H 0.8904(16) 0.8148(10) -0.0360(12) 0.255 Uiso 1 calc R .
C18 C 0.4856(41) 0.8360(20) 0.4342(16) 0.215(17) Uani 1 d . .
H18A H 0.4234(41) 0.8814(20) 0.4253(16) 0.258 Uiso 1 calc R .
C19 C 0.6148(31) 0.8465(18) 0.4392(16) 0.162(12) Uani 1 d . .
H19A H 0.6678(31) 0.9030(18) 0.4362(16) 0.195 Uiso 1 calc R .
C20 C 0.6775(20) 0.7797(27) 0.4709(13) 0.194(13) Uani 1 d . .
H20A H 0.7771(20) 0.7789(27) 0.4941(13) 0.233 Uiso 1 calc R .
C21 C 0.5620(29) 0.7237(12) 0.4724(10) 0.124(6) Uani 1 d . .
H21A H 0.5636(29) 0.6711(12) 0.4957(10) 0.148 Uiso 1 calc R .
C22 C 0.4512(17) 0.7616(19) 0.4512(11) 0.134(6) Uani 1 d . .
H22A H 0.3572(17) 0.7407(19) 0.4562(11) 0.161 Uiso 1 calc R .
C23 C 0.4113(12) 0.4874(7) 0.2762(7) 0.059(3) Uani 1 d . .
C24 C 0.2662(12) 0.4603(7) 0.2435(8) 0.063(3) Uani 1 d . .
C25 C 0.2129(14) 0.3741(9) 0.2470(9) 0.097(4) Uani 1 d . .
H25A H 0.1171(14) 0.3510(9) 0.2237(9) 0.117 Uiso 1 calc R .
C26 C 0.2998(19) 0.3197(11) 0.2850(12) 0.118(6) Uani 1 d . .
H26A H 0.2617(19) 0.2621(11) 0.2871(12) 0.142 Uiso 1 calc R .
C27 C 0.4356(16) 0.3526(10) 0.3173(9) 0.092(4) Uani 1 d . .
H27A H 0.4915(16) 0.3168(10) 0.3428(9) 0.111 Uiso 1 calc R .
C28 C 0.5006(13) 0.4379(8) 0.3155(8) 0.071(3) Uani 1 d . .
C29 C 0.1749(12) 0.5176(10) 0.2009(9) 0.087(4) Uani 1 d . .
H29A H 0.2141(12) 0.5865(10) 0.2373(9) 0.105 Uiso 1 calc R .
C30 C 0.1866(17) 0.4939(11) 0.1001(11) 0.150(6) Uani 1 d . .
H30A H 0.2838(17) 0.5024(11) 0.0991(11) 0.225 Uiso 1 calc R .
H30B H 0.1399(17) 0.5364(11) 0.0755(11) 0.225 Uiso 1 calc R .
H30C H 0.1438(17) 0.4279(11) 0.0613(11) 0.225 Uiso 1 calc R .
C32 C 0.6572(13) 0.4699(9) 0.3538(9) 0.084(4) Uani 1 d . .
H32A H 0.6785(13) 0.5353(9) 0.3549(9) 0.101 Uiso 1 calc R .
C31 C 0.0252(15) 0.5051(14) 0.2043(15) 0.201(10) Uani 1 d . .
H31A H 0.0193(15) 0.5205(14) 0.2692(15) 0.302 Uiso 1 calc R .
H31B H -0.0183(15) 0.4391(14) 0.1659(15) 0.302 Uiso 1 calc R .
H31C H -0.0222(15) 0.5476(14) 0.1800(15) 0.302 Uiso 1 calc R .
C33 C 0.7402(13) 0.4069(12) 0.2911(12) 0.143(6) Uani 1 d . .
H33A H 0.8386(13) 0.4305(12) 0.3188(12) 0.215 Uiso 1 calc R .
H33B H 0.7161(13) 0.4088(12) 0.2287(12) 0.215 Uiso 1 calc R .
H33C H 0.7189(13) 0.3413(12) 0.2858(12) 0.215 Uiso 1 calc R .
C34 C 0.7107(13) 0.4771(10) 0.4565(9) 0.124(5) Uani 1 d . .
H34A H 0.6585(13) 0.5172(10) 0.4970(9) 0.185 Uiso 1 calc R .
H34B H 0.8083(13) 0.5051(10) 0.4791(9) 0.185 Uiso 1 calc R .
H34C H 0.6988(13) 0.4134(10) 0.4575(9) 0.185 Uiso 1 calc R .
C35 C 1.0960(32) 0.8669(34) 0.4623(20) 0.303(27) Uani 1 d . .
H35A H 1.1137(32) 0.9004(34) 0.4245(20) 0.363 Uiso 1 calc R .
C36 C 1.0754(25) 0.7741(23) 0.4295(18) 0.252(20) Uani 1 d . .
H36A H 1.0756(25) 0.7364(23) 0.3666(18) 0.302 Uiso 1 calc R .
C37 C 1.0490(24) 0.7266(21) 0.5041(32) 0.223(15) Uani 1 d . .
H37A H 1.0261(24) 0.6597(21) 0.4841(32) 0.268 Uiso 1 calc R .
C38 C 1.0603(34) 0.7840(29) 0.5936(14) 0.283(25) Uani 1 d . .
H38A H 1.0707(34) 0.7566(29) 0.6390(14) 0.339 Uiso 1 calc R .
C39 C 1.0581(24) 0.8673(20) 0.6196(15) 0.183(10) Uani 1 d . .
H39A H 1.0381(24) 0.9034(20) 0.6774(15) 0.220 Uiso 1 calc R .
C40 C 1.0912(19) 0.9116(16) 0.5495(21) 0.172(8) Uani 1 d . .
H40A H 1.1100(19) 0.9790(16) 0.5732(21) 0.206 Uiso 1 calc R .
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.2776 0.4457 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Ti1 C4 109.2(6) . . ?
O1 Ti1 S2 106.5(2) . . ?
C4 Ti1 S2 134.8(5) . . ?
O1 Ti1 S1 106.3(2) . . ?
C4 Ti1 S1 87.4(4) . . ?
S2 Ti1 S1 108.25(10) . . ?
O1 Ti1 C5 142.8(4) . . ?
C4 Ti1 C5 36.6(4) . . ?
S2 Ti1 C5 99.9(5) . . ?
S1 Ti1 C5 89.4(4) . . ?
O1 Ti1 C3 85.8(4) . . ?
C4 Ti1 C3 33.4(4) . . ?
S2 Ti1 C3 127.0(5) . . ?
S1 Ti1 C3 117.4(5) . . ?
C5 Ti1 C3 57.1(4) . . ?
O1 Ti1 C2 94.4(5) . . ?
C4 Ti1 C2 57.0(5) . . ?
S2 Ti1 C2 93.7(5) . . ?
S1 Ti1 C2 143.4(4) . . ?
C5 Ti1 C2 57.5(4) . . ?
C3 Ti1 C2 33.3(4) . . ?
O1 Ti1 C1 128.7(5) . . ?
C4 Ti1 C1 56.6(5) . . ?
S2 Ti1 C1 79.6(3) . . ?
S1 Ti1 C1 120.2(5) . . ?
C5 Ti1 C1 32.8(4) . . ?
C3 Ti1 C1 55.2(5) . . ?
C2 Ti1 C1 34.6(4) . . ?
O1 Ti1 Ti2 101.2(2) . . ?
C4 Ti1 Ti2 128.8(5) . . ?
S2 Ti1 Ti2 68.02(8) . . ?
S1 Ti1 Ti2 44.03(7) . . ?
C5 Ti1 Ti2 113.0(3) . . ?
C3 Ti1 Ti2 161.2(5) . . ?
C2 Ti1 Ti2 158.6(5) . . ?
C1 Ti1 Ti2 126.7(4) . . ?
O2 Ti2 C19 145.5(6) . . ?
O2 Ti2 S1 106.7(2) . . ?
C19 Ti2 S1 99.4(8) . . ?
O2 Ti2 S3 107.0(2) . . ?
C19 Ti2 S3 86.9(7) . . ?
S1 Ti2 S3 105.25(10) . . ?
O2 Ti2 C22 99.4(6) . . ?
C19 Ti2 C22 53.0(6) . . ?
S1 Ti2 C22 100.8(7) . . ?
S3 Ti2 C22 135.2(4) . . ?
O2 Ti2 C18 130.1(9) . . ?
C19 Ti2 C18 31.6(8) . . ?
S1 Ti2 C18 83.4(5) . . ?
S3 Ti2 C18 117.3(11) . . ?
C22 Ti2 C18 31.6(5) . . ?
O2 Ti2 C21 90.4(5) . . ?
C19 Ti2 C21 55.1(6) . . ?
S1 Ti2 C21 133.1(5) . . ?
S3 Ti2 C21 110.9(7) . . ?
C22 Ti2 C21 32.5(5) . . ?
C18 Ti2 C21 53.9(5) . . ?
O2 Ti2 C20 114.6(10) . . ?
C19 Ti2 C20 34.8(6) . . ?
S1 Ti2 C20 134.1(8) . . ?
S3 Ti2 C20 81.4(6) . . ?
C22 Ti2 C20 54.6(5) . . ?
C18 Ti2 C20 55.1(9) . . ?
C21 Ti2 C20 33.5(6) . . ?
O2 Ti2 Ti1 106.9(2) . . ?
C19 Ti2 Ti1 107.6(5) . . ?
S1 Ti2 Ti1 44.71(7) . . ?
S3 Ti2 Ti1 62.29(8) . . ?
C22 Ti2 Ti1 141.2(7) . . ?
C18 Ti2 Ti1 113.2(5) . . ?
C21 Ti2 Ti1 162.6(5) . . ?
C20 Ti2 Ti1 131.2(9) . . ?
Ti2 S1 Ti1 91.27(10) . . ?
S3 S2 Ti1 87.59(14) . . ?
S2 S3 Ti2 95.81(15) . . ?
C6 O1 Ti1 149.9(6) . . ?
C23 O2 Ti2 158.9(6) . . ?
C5 C1 C2 110.9(12) . . ?
C5 C1 Ti1 71.8(7) . . ?
C2 C1 Ti1 72.0(7) . . ?
C3 C2 C1 105.0(12) . . ?
C3 C2 Ti1 72.8(7) . . ?
C1 C2 Ti1 73.4(7) . . ?
C4 C3 C2 111.8(14) . . ?
C4 C3 Ti1 71.3(7) . . ?
C2 C3 Ti1 73.9(7) . . ?
C3 C4 C5 106.6(12) . . ?
C3 C4 Ti1 75.3(8) . . ?
C5 C4 Ti1 73.1(7) . . ?
C1 C5 C4 105.4(11) . . ?
C1 C5 Ti1 75.4(7) . . ?
C4 C5 Ti1 70.4(7) . . ?
C7 C6 O1 119.3(8) . . ?
C7 C6 C11 122.5(8) . . ?
O1 C6 C11 118.2(9) . . ?
C6 C7 C8 119.6(9) . . ?
C6 C7 C12 121.0(8) . . ?
C8 C7 C12 119.2(9) . . ?
C9 C8 C7 118.3(10) . . ?
C8 C9 C10 123.0(10) . . ?
C9 C10 C11 120.6(9) . . ?
C6 C11 C10 116.0(9) . . ?
C6 C11 C15 120.9(9) . . ?
C10 C11 C15 123.0(9) . . ?
C13 C12 C7 112.0(8) . . ?
C13 C12 C14 110.8(10) . . ?
C7 C12 C14 112.7(10) . . ?
C11 C15 C16 110.6(13) . . ?
C11 C15 C17 112.4(10) . . ?
C16 C15 C17 113.7(10) . . ?
C19 C18 C22 108.7(21) . . ?
C19 C18 Ti2 71.3(14) . . ?
C22 C18 Ti2 74.1(11) . . ?
C18 C19 C20 110.9(19) . . ?
C18 C19 Ti2 77.2(16) . . ?
C20 C19 Ti2 77.6(13) . . ?
C21 C20 C19 101.0(15) . . ?
C21 C20 Ti2 71.3(9) . . ?
C19 C20 Ti2 67.6(12) . . ?
C22 C21 C20 108.2(16) . . ?
C22 C21 Ti2 73.1(8) . . ?
C20 C21 Ti2 75.2(9) . . ?
C18 C22 C21 110.6(19) . . ?
C18 C22 Ti2 74.3(10) . . ?
C21 C22 Ti2 74.4(9) . . ?
C28 C23 C24 125.1(10) . . ?
C28 C23 O2 118.0(10) . . ?
C24 C23 O2 116.9(9) . . ?
C25 C24 C23 115.1(11) . . ?
C25 C24 C29 122.4(11) . . ?
C23 C24 C29 122.3(9) . . ?
C24 C25 C26 122.0(12) . . ?
C27 C26 C25 118.7(13) . . ?
C26 C27 C28 123.9(14) . . ?
C23 C28 C27 115.0(11) . . ?
C23 C28 C32 124.6(10) . . ?
C27 C28 C32 120.4(11) . . ?
C31 C29 C30 110.4(13) . . ?
C31 C29 C24 115.7(10) . . ?
C30 C29 C24 108.8(11) . . ?
C33 C32 C28 113.1(12) . . ?
C33 C32 C34 108.9(10) . . ?
C28 C32 C34 113.7(10) . . ?
C40 C35 C36 116.9(41) . . ?
C35 C36 C37 115.7(27) . . ?
C38 C37 C36 119.0(31) . . ?
C39 C38 C37 124.0(40) . . ?
C38 C39 C40 113.8(28) . . ?
C35 C40 C39 127.9(30) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ti1 O1 1.813(7) . ?
Ti1 C4 2.307(12) . ?
Ti1 S2 2.317(3) . ?
Ti1 S1 2.334(3) . ?
Ti1 C5 2.343(12) . ?
Ti1 C3 2.356(11) . ?
Ti1 C2 2.369(12) . ?
Ti1 C1 2.386(12) . ?
Ti1 Ti2 3.317(2) . ?
Ti2 O2 1.816(7) . ?
Ti2 C19 2.27(2) . ?
Ti2 S1 2.306(3) . ?
Ti2 S3 2.320(3) . ?
Ti2 C22 2.336(13) . ?
Ti2 C18 2.34(2) . ?
Ti2 C21 2.352(13) . ?
Ti2 C20 2.40(2) . ?
S2 S3 2.065(4) . ?
O1 C6 1.393(9) . ?
O2 C23 1.413(10) . ?
C1 C5 1.337(15) . ?
C1 C2 1.41(2) . ?
C2 C3 1.35(2) . ?
C3 C4 1.34(2) . ?
C4 C5 1.46(2) . ?
C6 C7 1.388(11) . ?
C6 C11 1.407(12) . ?
C7 C8 1.392(11) . ?
C7 C12 1.527(12) . ?
C8 C9 1.365(13) . ?
C9 C10 1.369(13) . ?
C10 C11 1.410(12) . ?
C11 C15 1.499(14) . ?
C12 C13 1.512(13) . ?
C12 C14 1.55(2) . ?
C15 C16 1.54(2) . ?
C15 C17 1.60(2) . ?
C18 C19 1.25(3) . ?
C18 C22 1.27(2) . ?
C19 C20 1.40(2) . ?
C20 C21 1.37(2) . ?
C21 C22 1.31(2) . ?
C23 C28 1.388(12) . ?
C23 C24 1.394(13) . ?
C24 C25 1.380(12) . ?
C24 C29 1.514(13) . ?
C25 C26 1.42(2) . ?
C26 C27 1.32(2) . ?
C27 C28 1.397(13) . ?
C28 C32 1.510(14) . ?
C29 C31 1.486(14) . ?
C29 C30 1.50(2) . ?
C32 C33 1.51(2) . ?
C32 C34 1.534(15) . ?
C35 C40 1.28(3) . ?
C35 C36 1.28(5) . ?
C36 C37 1.61(4) . ?
C37 C38 1.31(4) . ?
C38 C39 1.17(4) . ?
C39 C40 1.53(3) . ?
