#------------------------------------------------------------------------------
#$Date: 2025-08-19 21:30:04 +0200 (Tue 19 de Aug de 2025) $
#$Revision: 301811 $
#$URL: svn://www.crystallography.net/cod/cif/4/00/33/4003334.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_4003334
loop_
_publ_author_name
'Fang, Wei-Hui'
'Wang, Jian-Fang'
'Zhang, Lei'
'Zhang, Jian'
_publ_section_title
;
 Titanium--Oxo Cluster Based Precise Assembly for Multidimensional
 Materials
;
_journal_issue                   7
_journal_name_full               'Chemistry of Materials'
_journal_page_first              2681
_journal_paper_doi               10.1021/acs.chemmater.7b00324
_journal_volume                  29
_journal_year                    2017
_chemical_formula_sum            'C52 H88 N2 O26 P2 S2 Ti6'
_chemical_formula_weight         1570.54
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 124.016(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   14.4746(4)
_cell_length_b                   14.8614(4)
_cell_length_c                   20.4638(6)
_cell_measurement_reflns_used    6131
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      71.2910
_cell_measurement_theta_min      4.2750
_cell_volume                     3648.8(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0343
_diffrn_reflns_av_sigmaI/netI    0.0399
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            14158
_diffrn_reflns_theta_full        71.13
_diffrn_reflns_theta_max         71.13
_diffrn_reflns_theta_min         3.68
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    6.911
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.64803
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.430
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1632
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.469
_refine_diff_density_min         -0.732
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     416
_refine_ls_number_reflns         6873
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0591
_refine_ls_R_factor_gt           0.0483
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1346
_refine_ls_wR_factor_ref         0.1494
_reflns_number_gt                5669
_reflns_number_total             6873
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm7b00324_si_002.cif
_cod_data_source_block           PTC-21
_cod_depositor_comments
;

2021-04-11
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_cell_volume        3648.76(18)
_cod_original_sg_symbol_H-M      P21/c
_cod_original_formula_sum        'C104 H176 N4 O52 P4 S4 Ti12'
_cod_original_formula_units_Z    1
_cod_original_formula_weight     3141.09
_cod_database_code               4003334
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Ti1 Ti -0.24414(4) -0.07552(4) -0.60692(3) 0.03482(16) Uani 1 1 d .
Ti2 Ti -0.01122(4) -0.17183(3) -0.51376(3) 0.03188(15) Uani 1 1 d .
Ti3 Ti -0.11165(4) 0.00694(3) -0.43704(3) 0.03221(15) Uani 1 1 d .
S S -0.20004(6) -0.20584(5) -0.46987(4) 0.03739(19) Uani 1 1 d .
P P -0.13469(6) 0.08126(5) -0.65992(4) 0.03205(18) Uani 1 1 d .
O1 O -0.09745(15) -0.07428(13) -0.50715(11) 0.0302(4) Uani 1 1 d .
O2 O 0.06222(16) -0.11037(14) -0.54659(12) 0.0362(4) Uani 1 1 d .
O3 O -0.10754(17) -0.25139(15) -0.46475(13) 0.0446(5) Uani 1 1 d .
O4 O -0.28601(17) -0.17758(15) -0.55112(13) 0.0430(5) Uani 1 1 d .
O5 O -0.16847(19) -0.13185(15) -0.41460(13) 0.0439(5) Uani 1 1 d .
O6 O 0.03109(18) -0.28389(14) -0.51649(12) 0.0408(5) Uani 1 1 d .
O7 O -0.16252(16) -0.17215(14) -0.61967(11) 0.0368(5) Uani 1 1 d .
O8 O -0.38156(17) -0.09429(17) -0.68882(13) 0.0507(6) Uani 1 1 d .
O9 O -0.26297(16) 0.01061(14) -0.54143(12) 0.0380(5) Uani 1 1 d .
O10 O -0.15257(18) 0.04457(16) -0.37355(12) 0.0426(5) Uani 1 1 d .
O11 O -0.10176(17) 0.15535(14) -0.59968(11) 0.0382(5) Uani 1 1 d .
O12 O -0.03549(16) 0.03384(14) -0.65070(11) 0.0364(4) Uani 1 1 d .
O13 O -0.21500(17) 0.01494(15) -0.65959(12) 0.0402(5) Uani 1 1 d .
N N -0.3969(3) -0.3135(3) -0.4119(2) 0.0711(10) Uani 1 1 d .
C1 C -0.3680(4) -0.3985(4) -0.4037(3) 0.0862(15) Uani 1 1 d .
H1A H -0.4041 -0.4387 -0.3903 0.103 Uiso 1 1 calc R
C2 C -0.2908(6) -0.4314(3) -0.4133(4) 0.112(2) Uani 1 1 d .
H2A H -0.2735 -0.4924 -0.4058 0.135 Uiso 1 1 calc R
C3 C -0.2366(4) -0.3741(3) -0.4345(3) 0.0839(15) Uani 1 1 d .
H3A H -0.1822 -0.3954 -0.4414 0.101 Uiso 1 1 calc R
C4 C -0.2655(3) -0.2854(2) -0.44501(19) 0.0428(7) Uani 1 1 d .
C5 C -0.3453(3) -0.2572(3) -0.4322(2) 0.0555(9) Uani 1 1 d .
H5A H -0.3637 -0.1965 -0.4380 0.067 Uiso 1 1 calc R
C6 C -0.3831(4) 0.1615(3) -0.8796(2) 0.0706(12) Uani 1 1 d .
H6A H -0.4604 0.1571 -0.9119 0.085 Uiso 1 1 calc R
C7 C -0.3260(3) 0.1246(3) -0.80413(19) 0.0506(8) Uani 1 1 d .
H7A H -0.3648 0.0961 -0.7861 0.061 Uiso 1 1 calc R
C8 C -0.2110(2) 0.1307(2) -0.75621(16) 0.0360(6) Uani 1 1 d .
C9 C -0.1549(3) 0.1745(3) -0.7843(2) 0.0586(10) Uani 1 1 d .
H9A H -0.0777 0.1800 -0.7524 0.070 Uiso 1 1 calc R
C10 C -0.2140(4) 0.2098(3) -0.8598(3) 0.0766(13) Uani 1 1 d .
H10A H -0.1760 0.2379 -0.8787 0.092 Uiso 1 1 calc R
C11 C -0.3280(4) 0.2038(3) -0.9070(2) 0.0731(12) Uani 1 1 d .
H11A H -0.3673 0.2286 -0.9573 0.088 Uiso 1 1 calc R
C12 C 0.1185(6) -0.4140(4) -0.5228(4) 0.113(2) Uani 1 1 d .
H12A H 0.0708 -0.4144 -0.5793 0.169 Uiso 1 1 calc R
H12B H 0.1391 -0.4746 -0.5038 0.169 Uiso 1 1 calc R
H12C H 0.1843 -0.3796 -0.5061 0.169 Uiso 1 1 calc R
C13 C 0.0586(4) -0.3729(2) -0.4906(3) 0.0611(10) Uani 1 1 d .
H13A H -0.0108 -0.4064 -0.5113 0.073 Uiso 1 1 calc R
C14 C 0.1246(5) -0.3776(3) -0.4031(3) 0.0870(15) Uani 1 1 d .
H14A H 0.0847 -0.3479 -0.3844 0.131 Uiso 1 1 calc R
H14B H 0.1951 -0.3484 -0.3816 0.131 Uiso 1 1 calc R
H14C H 0.1367 -0.4394 -0.3868 0.131 Uiso 1 1 calc R
C15 C -0.2387(5) -0.3155(3) -0.6812(3) 0.0925(17) Uani 1 1 d .
H15A H -0.2907 -0.3089 -0.6664 0.139 Uiso 1 1 calc R
H15B H -0.1745 -0.3480 -0.6408 0.139 Uiso 1 1 calc R
H15C H -0.2734 -0.3479 -0.7300 0.139 Uiso 1 1 calc R
C16 C -0.2036(3) -0.2239(3) -0.6910(2) 0.0565(9) Uani 1 1 d .
H16A H -0.2698 -0.1933 -0.7343 0.068 Uiso 1 1 calc R
C17 C -0.1174(4) -0.2265(4) -0.7104(2) 0.0818(15) Uani 1 1 d .
H17A H -0.0984 -0.1661 -0.7154 0.123 Uiso 1 1 calc R
H17B H -0.1470 -0.2581 -0.7592 0.123 Uiso 1 1 calc R
H17C H -0.0519 -0.2569 -0.6690 0.123 Uiso 1 1 calc R
C18 C -0.5530(5) -0.0622(6) -0.8071(4) 0.176(4) Uani 1 1 d .
H18A H -0.6104 -0.0938 -0.8530 0.265 Uiso 1 1 calc R
H18B H -0.5048 -0.0326 -0.8187 0.265 Uiso 1 1 calc R
H18C H -0.5863 -0.0183 -0.7919 0.265 Uiso 1 1 calc R
C19 C -0.4911(4) -0.1232(5) -0.7453(4) 0.134(3) Uani 1 1 d .
H19A H -0.4709 -0.1622 -0.7741 0.161 Uiso 1 1 calc R
C20 C -0.5322(5) -0.1892(5) -0.7241(4) 0.154(4) Uani 1 1 d .
H20A H -0.4981 -0.2453 -0.7226 0.231 Uiso 1 1 calc R
H20B H -0.6113 -0.1932 -0.7617 0.231 Uiso 1 1 calc R
H20C H -0.5166 -0.1764 -0.6729 0.231 Uiso 1 1 calc R
C21 C -0.2537(5) 0.0462(6) -0.3136(3) 0.119(2) Uani 1 1 d .
H21A H -0.2505 0.0273 -0.2676 0.179 Uiso 1 1 calc R
H21B H -0.3160 0.0180 -0.3594 0.179 Uiso 1 1 calc R
H21C H -0.2622 0.1104 -0.3189 0.179 Uiso 1 1 calc R
C22 C -0.1519(5) 0.0206(4) -0.3062(3) 0.0893(16) Uani 1 1 d .
H22A H -0.1569 -0.0452 -0.3095 0.107 Uiso 1 1 calc R
C23 C -0.0491(6) 0.0354(8) -0.2353(3) 0.194(5) Uani 1 1 d .
H23A H 0.0095 0.0126 -0.2394 0.291 Uiso 1 1 calc R
H23B H -0.0476 0.0051 -0.1933 0.291 Uiso 1 1 calc R
H23C H -0.0386 0.0988 -0.2245 0.291 Uiso 1 1 calc R
C24 C -0.4351(4) 0.0322(5) -0.5536(4) 0.112(2) Uani 1 1 d .
H24A H -0.4990 0.0709 -0.5759 0.168 Uiso 1 1 calc R
H24B H -0.4030 0.0244 -0.4983 0.168 Uiso 1 1 calc R
H24C H -0.4574 -0.0253 -0.5795 0.168 Uiso 1 1 calc R
C25 C -0.3538(4) 0.0722(3) -0.5646(4) 0.0837(15) Uani 1 1 d .
H25A H -0.3133 0.0954 -0.5105 0.100 Uiso 1 1 d R
C26 C -0.3500(8) 0.1513(5) -0.5905(7) 0.219(6) Uani 1 1 d .
H26A H -0.3480 0.1445 -0.6363 0.328 Uiso 1 1 calc R
H26B H -0.2843 0.1825 -0.5502 0.328 Uiso 1 1 calc R
H26C H -0.4148 0.1852 -0.6039 0.328 Uiso 1 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 0.0181 0.0091 '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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.2191 1.8069 '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
O8 Ti1 O13 93.60(10) . .
O8 Ti1 O1 168.95(10) . .
O13 Ti1 O1 97.40(8) . .
O8 Ti1 O7 101.55(11) . .
O13 Ti1 O7 95.76(9) . .
O1 Ti1 O7 76.33(8) . .
O8 Ti1 O9 103.66(10) . .
O13 Ti1 O9 94.83(9) . .
O1 Ti1 O9 76.55(8) . .
O7 Ti1 O9 151.91(9) . .
O8 Ti1 O4 83.76(10) . .
O13 Ti1 O4 177.20(9) . .
O1 Ti1 O4 85.26(8) . .
O7 Ti1 O4 85.71(9) . .
O9 Ti1 O4 84.91(9) . .
O8 Ti1 Ti3 141.36(9) . .
O13 Ti1 Ti3 99.17(7) . .
O1 Ti1 Ti3 37.31(5) . .
O7 Ti1 Ti3 113.12(6) . .
O9 Ti1 Ti3 39.28(6) . .
O4 Ti1 Ti3 82.40(6) . .
O8 Ti1 Ti2 139.61(9) . .
O13 Ti1 Ti2 99.34(6) . .
O1 Ti1 Ti2 36.94(6) . .
O7 Ti1 Ti2 39.40(6) . .
O9 Ti1 Ti2 113.05(6) . .
O4 Ti1 Ti2 83.31(6) . .
Ti3 Ti1 Ti2 73.839(17) . .
O6 Ti2 O2 100.25(10) . .
O6 Ti2 O1 158.67(9) . .
O2 Ti2 O1 100.51(9) . .
O6 Ti2 O11 94.57(9) . 3_554
O2 Ti2 O11 95.91(9) . 3_554
O1 Ti2 O11 88.15(8) . 3_554
O6 Ti2 O7 98.47(9) . .
O2 Ti2 O7 96.43(9) . .
O1 Ti2 O7 74.34(8) . .
O11 Ti2 O7 160.14(9) 3_554 .
O6 Ti2 O3 81.09(9) . .
O2 Ti2 O3 177.76(9) . .
O1 Ti2 O3 78.32(8) . .
O11 Ti2 O3 82.17(8) 3_554 .
O7 Ti2 O3 85.11(8) . .
O6 Ti2 Ti1 132.58(8) . .
O2 Ti2 Ti1 101.57(7) . .
O1 Ti2 Ti1 36.72(5) . .
O11 Ti2 Ti1 124.10(6) 3_554 .
O7 Ti2 Ti1 37.64(6) . .
O3 Ti2 Ti1 78.66(5) . .
O10 Ti3 O2 101.25(10) . 3_554
O10 Ti3 O12 93.60(9) . 3_554
O2 Ti3 O12 95.33(9) 3_554 3_554
O10 Ti3 O1 158.39(10) . .
O2 Ti3 O1 99.95(8) 3_554 .
O12 Ti3 O1 88.57(8) 3_554 .
O10 Ti3 O9 98.91(9) . .
O2 Ti3 O9 95.06(9) 3_554 .
O12 Ti3 O9 161.87(9) 3_554 .
O1 Ti3 O9 75.00(8) . .
O10 Ti3 O5 80.74(9) . .
O2 Ti3 O5 177.19(9) 3_554 .
O12 Ti3 O5 82.53(9) 3_554 .
O1 Ti3 O5 78.23(8) . .
O9 Ti3 O5 86.56(8) . .
O10 Ti3 Ti1 132.95(8) . .
O2 Ti3 Ti1 100.80(7) 3_554 .
O12 Ti3 Ti1 124.90(6) 3_554 .
O1 Ti3 Ti1 36.96(5) . .
O9 Ti3 Ti1 38.08(6) . .
O5 Ti3 Ti1 79.06(6) . .
O3 S O5 114.86(14) . .
O3 S O4 112.15(13) . .
O5 S O4 111.16(14) . .
O3 S C4 106.87(15) . .
O5 S C4 105.60(14) . .
O4 S C4 105.44(14) . .
O12 P O11 113.06(12) . .
O12 P O13 111.74(12) . .
O11 P O13 111.03(12) . .
O12 P C8 106.65(12) . .
O11 P C8 108.42(13) . .
O13 P C8 105.50(13) . .
Ti1 O1 Ti2 106.34(9) . .
Ti1 O1 Ti3 105.73(9) . .
Ti2 O1 Ti3 146.10(10) . .
Ti2 O2 Ti3 152.07(12) . 3_554
S O3 Ti2 117.54(13) . .
S O4 Ti1 118.85(12) . .
S O5 Ti3 120.09(12) . .
C13 O6 Ti2 154.2(2) . .
C16 O7 Ti1 125.6(2) . .
C16 O7 Ti2 131.3(2) . .
Ti1 O7 Ti2 102.96(9) . .
C19 O8 Ti1 168.8(3) . .
C25 O9 Ti1 129.2(3) . .
C25 O9 Ti3 127.5(3) . .
Ti1 O9 Ti3 102.64(9) . .
C22 O10 Ti3 143.2(3) . .
P O11 Ti2 136.43(13) . 3_554
P O12 Ti3 136.59(12) . 3_554
P O13 Ti1 149.87(13) . .
C1 N C5 116.8(4) . .
N C1 C2 124.6(4) . .
N C1 H1A 117.7 . .
C2 C1 H1A 117.7 . .
C1 C2 C3 119.4(5) . .
C1 C2 H2A 120.3 . .
C3 C2 H2A 120.3 . .
C4 C3 C2 117.9(4) . .
C4 C3 H3A 121.1 . .
C2 C3 H3A 121.1 . .
C3 C4 C5 118.5(3) . .
C3 C4 S 121.9(3) . .
C5 C4 S 119.5(3) . .
N C5 C4 122.7(4) . .
N C5 H5A 118.6 . .
C4 C5 H5A 118.6 . .
C11 C6 C7 121.2(4) . .
C11 C6 H6A 119.4 . .
C7 C6 H6A 119.4 . .
C8 C7 C6 119.5(4) . .
C8 C7 H7A 120.2 . .
C6 C7 H7A 120.2 . .
C7 C8 C9 119.2(3) . .
C7 C8 P 120.7(2) . .
C9 C8 P 120.2(2) . .
C10 C9 C8 119.9(4) . .
C10 C9 H9A 120.0 . .
C8 C9 H9A 120.0 . .
C11 C10 C9 120.7(4) . .
C11 C10 H10A 119.6 . .
C9 C10 H10A 119.6 . .
C6 C11 C10 119.5(4) . .
C6 C11 H11A 120.3 . .
C10 C11 H11A 120.3 . .
C13 C12 H12A 109.5 . .
C13 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
C13 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
O6 C13 C12 109.5(4) . .
O6 C13 C14 110.8(3) . .
C12 C13 C14 112.0(4) . .
O6 C13 H13A 108.1 . .
C12 C13 H13A 108.1 . .
C14 C13 H13A 108.1 . .
C13 C14 H14A 109.5 . .
C13 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C13 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C16 C15 H15A 109.5 . .
C16 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
C16 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
O7 C16 C15 108.9(3) . .
O7 C16 C17 110.2(3) . .
C15 C16 C17 113.8(4) . .
O7 C16 H16A 107.9 . .
C15 C16 H16A 107.9 . .
C17 C16 H16A 107.9 . .
C16 C17 H17A 109.5 . .
C16 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
C16 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
C19 C18 H18A 109.5 . .
C19 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C19 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C20 C19 C18 126.3(5) . .
C20 C19 O8 117.2(5) . .
C18 C19 O8 113.7(5) . .
C20 C19 H19A 95.6 . .
C18 C19 H19A 95.6 . .
O8 C19 H19A 95.6 . .
C19 C20 H20A 109.5 . .
C19 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C19 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
C22 C21 H21A 109.5 . .
C22 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
C22 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
C23 C22 O10 113.2(5) . .
C23 C22 C21 119.9(5) . .
O10 C22 C21 112.3(4) . .
C23 C22 H22A 102.9 . .
O10 C22 H22A 102.9 . .
C21 C22 H22A 102.9 . .
C22 C23 H23A 109.5 . .
C22 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
C22 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
C25 C24 H24A 109.5 . .
C25 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C25 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C26 C25 C24 131.1(5) . .
C26 C25 O9 117.8(4) . .
C24 C25 O9 111.1(4) . .
C26 C25 H25A 90.4 . .
C24 C25 H25A 89.7 . .
O9 C25 H25A 89.6 . .
C25 C26 H26A 109.5 . .
C25 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
C25 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ti1 O8 1.764(2) .
Ti1 O13 1.912(2) .
Ti1 O1 1.9562(19) .
Ti1 O7 1.967(2) .
Ti1 O9 1.979(2) .
Ti1 O4 2.179(2) .
Ti1 Ti3 3.1315(7) .
Ti1 Ti2 3.1398(7) .
Ti2 O6 1.786(2) .
Ti2 O2 1.793(2) .
Ti2 O1 1.9665(19) .
Ti2 O11 1.969(2) 3_554
Ti2 O7 2.045(2) .
Ti2 O3 2.432(2) .
Ti3 O10 1.792(2) .
Ti3 O2 1.804(2) 3_554
Ti3 O12 1.962(2) 3_554
Ti3 O1 1.9718(19) .
Ti3 O9 2.032(2) .
Ti3 O5 2.359(2) .
S O3 1.451(2) .
S O5 1.456(2) .
S O4 1.475(2) .
S C4 1.759(3) .
P O12 1.514(2) .
P O11 1.517(2) .
P O13 1.527(2) .
P C8 1.791(3) .
O2 Ti3 1.804(2) 3_554
O6 C13 1.398(4) .
O7 C16 1.451(4) .
O8 C19 1.409(5) .
O9 C25 1.447(4) .
O10 C22 1.418(4) .
O11 Ti2 1.969(2) 3_554
O12 Ti3 1.962(2) 3_554
N C1 1.312(6) .
N C5 1.332(5) .
C1 C2 1.332(7) .
C1 H1A 0.9300 .
C2 C3 1.381(6) .
C2 H2A 0.9300 .
C3 C4 1.363(5) .
C3 H3A 0.9300 .
C4 C5 1.385(5) .
C5 H5A 0.9300 .
C6 C11 1.358(6) .
C6 C7 1.394(5) .
C6 H6A 0.9300 .
C7 C8 1.383(4) .
C7 H7A 0.9300 .
C8 C9 1.391(5) .
C9 C10 1.384(5) .
C9 H9A 0.9300 .
C10 C11 1.371(7) .
C10 H10A 0.9300 .
C11 H11A 0.9300 .
C12 C13 1.483(6) .
C12 H12A 0.9600 .
C12 H12B 0.9600 .
C12 H12C 0.9600 .
C13 C14 1.486(6) .
C13 H13A 0.9800 .
C14 H14A 0.9600 .
C14 H14B 0.9600 .
C14 H14C 0.9600 .
C15 C16 1.505(6) .
C15 H15A 0.9600 .
C15 H15B 0.9600 .
C15 H15C 0.9600 .
C16 C17 1.507(6) .
C16 H16A 0.9800 .
C17 H17A 0.9600 .
C17 H17B 0.9600 .
C17 H17C 0.9600 .
C18 C19 1.398(8) .
C18 H18A 0.9600 .
C18 H18B 0.9600 .
C18 H18C 0.9600 .
C19 C20 1.339(8) .
C19 H19A 0.9800 .
C20 H20A 0.9600 .
C20 H20B 0.9600 .
C20 H20C 0.9600 .
C21 C22 1.445(7) .
C21 H21A 0.9600 .
C21 H21B 0.9600 .
C21 H21C 0.9600 .
C22 C23 1.398(8) .
C22 H22A 0.9800 .
C23 H23A 0.9600 .
C23 H23B 0.9600 .
C23 H23C 0.9600 .
C24 C25 1.443(6) .
C24 H24A 0.9600 .
C24 H24B 0.9600 .
C24 H24C 0.9600 .
C25 C26 1.304(8) .
C25 H25A 0.9800 .
C26 H26A 0.9600 .
C26 H26B 0.9600 .
C26 H26C 0.9600 .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168327452
