#------------------------------------------------------------------------------
#$Date: 2023-07-05 13:38:21 +0300 (Wed, 05 Jul 2023) $
#$Revision: 284948 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/24/7062480.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_7062480
loop_
_publ_author_name
'Meng, Min'
'Liao, Lingrong'
'Zheng, Qi'
'Xuan, Weimin'
_publ_section_title
;
 Ligand-directed structure evolution from a titanium-oxo cluster to
 coordination capsule and one-dimensional coordination polymer based on
 {Ti3O} units
;
_journal_issue                   23
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              11312
_journal_page_last               11317
_journal_paper_doi               10.1039/D3NJ01172K
_journal_volume                  47
_journal_year                    2023
_chemical_formula_moiety         'C28 H45 N2 O12 P Ti3'
_chemical_formula_sum            'C28 H45 N2 O12 P Ti3'
_chemical_formula_weight         776.33
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2023-02-23
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2023-03-12 deposited with the CCDC.	2023-05-09 downloaded from the CCDC.
;
_cell_angle_alpha                112.778(2)
_cell_angle_beta                 94.618(2)
_cell_angle_gamma                110.303(2)
_cell_formula_units_Z            2
_cell_length_a                   12.0582(6)
_cell_length_b                   12.1208(7)
_cell_length_c                   14.3450(9)
_cell_measurement_reflns_used    9977
_cell_measurement_temperature    149.98
_cell_measurement_theta_max      25.38
_cell_measurement_theta_min      2.36
_cell_volume                     1756.13(18)
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       Apex4
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      149.98
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type
'Bruker D8 venture single crystal diffractometer'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0287
_diffrn_reflns_av_unetI/netI     0.0216
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            29775
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.385
_diffrn_reflns_theta_min         2.909
_diffrn_source_current           50.0
_diffrn_source_power             2.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.771
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6803
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1004 before and 0.0446 after correction.
The Ratio of minimum to maximum transmission is 0.9129.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_density_diffrn    1.468
_exptl_crystal_description       block
_exptl_crystal_F_000             808
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.624
_refine_diff_density_min         -0.373
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     486
_refine_ls_number_reflns         6433
_refine_ls_number_restraints     218
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0376
_refine_ls_R_factor_gt           0.0328
_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)+(0.0440P)²+1.7726P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0893
_refine_ls_wR_factor_ref         0.0932
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5764
_reflns_number_total             6433
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3nj01172k2.cif
_cod_data_source_block           3
_cod_depositor_comments
'Adding full bibliography for 7062479--7062482.cif.'
_cod_database_code               7062480
_shelx_shelxl_version_number     2018/3
_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_max   0.962
_shelx_estimated_absorpt_t_min   0.861
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O00G-C28 \\sim O00G-C16
 with sigma of 0.02
 C28-C14 \\sim C16-C30
 with sigma of 0.02
 C28-C12 \\sim C16-C8
 with sigma of 0.02
 C30-C8 \\sim C12-C14
 with sigma of 0.02
 C6-C27 \\sim C6A-C27A
 with sigma of 0.02
 C27-C10 \\sim C27A-C10A
 with sigma of 0.02
 O008-C27 \\sim O008-C27A
 with sigma of 0.02
 C10-C6 \\sim C10A-C6A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
O00G \\sim C8 \\sim C12 \\sim C14 \\sim C16 \\sim C28 \\sim C30: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
O008 \\sim C6 \\sim C10 \\sim C27 \\sim C27A \\sim C10A \\sim C6A: within 2A
with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
Uanis(C30) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C8) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C6A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 C12, C14, C28
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C8, C16, C30
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C10A, C27A, C6A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C27, C10, C6
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
5. Others
 Sof(C8)=Sof(H8A)=Sof(H8B)=Sof(H8C)=Sof(C16)=Sof(H16)=Sof(C30)=Sof(H30A)=
 Sof(H30B)=Sof(H30C)=1-FVAR(1)
 Sof(C12)=Sof(H12A)=Sof(H12B)=Sof(H12C)=Sof(C14)=Sof(H14A)=Sof(H14B)=Sof(H14C)=
 Sof(C28)=Sof(H28)=FVAR(1)
 Sof(C27A)=Sof(H27A)=Sof(C10A)=Sof(H10D)=Sof(H10E)=Sof(H10F)=Sof(C6A)=
 Sof(H6AA)=Sof(H6AB)=Sof(H6AC)=1-FVAR(2)
 Sof(C6)=Sof(H6A)=Sof(H6B)=Sof(H6C)=Sof(C10)=Sof(H10A)=Sof(H10B)=Sof(H10C)=
 Sof(C27)=Sof(H27)=FVAR(2)
6.a Riding coordinates:
 P04(H04)
6.b Ternary CH refined with riding coordinates:
 C3(H3), C5(H5), C16(H16), C18(H18), C27(H27), C28(H28), C27A(H27A)
6.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C9(H9), C15(H15), C17(H17), C19(H19), C21(H21), C23(H23), C25(H25),
 C29(H29)
6.d Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C6(H6A,H6B,H6C), C8(H8A,H8B,H8C), C10(H10A,H10B,H10C),
 C12(H12A,H12B,H12C), C14(H14A,H14B,H14C), C20(H20A,H20B,H20C), C22(H22A,H22B,
 H22C), C24(H24A,H24B,H24C), C26(H26A,H26B,H26C), C30(H30A,H30B,H30C), C31(H31A,
 H31B,H31C), C10A(H10D,H10E,H10F), C6A(H6AA,H6AB,H6AC)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_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_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
Ti1 Ti 0.73022(3) 0.64638(4) 0.03054(3) 0.01952(10) Uani 1 1 d . . . . .
Ti2 Ti 0.52526(3) 0.63684(3) 0.19791(3) 0.01815(10) Uani 1 1 d . . . . .
Ti3 Ti 0.43995(3) 0.33682(4) 0.12967(3) 0.01979(10) Uani 1 1 d . . . . .
P04 P 0.64233(5) 0.34332(5) -0.02291(4) 0.02146(13) Uani 1 1 d . . . . .
H04 H 0.694674 0.263112 -0.033683 0.028(6) Uiso 1 1 d R . . . .
O00A O 0.56121(14) 0.28885(14) -0.13131(11) 0.0232(3) Uani 1 1 d . . . . .
O00B O 0.63853(13) 0.64543(14) 0.12570(11) 0.0226(3) Uani 1 1 d . . . . .
O00C O 0.29242(13) 0.32602(15) 0.19772(12) 0.0242(3) Uani 1 1 d . . . . .
O00D O 0.16705(13) 0.34343(15) 0.08391(12) 0.0256(3) Uani 1 1 d . . . . .
O00E O 0.61254(15) 0.78546(15) 0.31736(12) 0.0288(4) Uani 1 1 d . . . . .
O00F O 0.87692(13) 0.75435(16) 0.12072(12) 0.0285(4) Uani 1 1 d . . . . .
O00G O 0.45650(16) 0.22663(16) 0.17825(13) 0.0312(4) Uani 1 1 d D U . . .
O005 O 0.40484(12) 0.46208(13) 0.09637(11) 0.0188(3) Uani 1 1 d . . . . .
O006 O 0.74230(13) 0.48002(15) 0.01206(12) 0.0242(3) Uani 1 1 d . . . . .
O007 O 0.57150(14) 0.33349(15) 0.05842(12) 0.0241(3) Uani 1 1 d . . . . .
O008 O 0.31585(14) 0.22060(14) -0.00346(11) 0.0234(3) Uani 1 1 d D U . . .
O009 O 0.55311(13) 0.50874(14) 0.24859(11) 0.0219(3) Uani 1 1 d . . . . .
N1 N -0.37147(17) 0.36609(18) 0.70562(14) 0.0239(4) Uani 1 1 d . . . . .
N2 N -0.14874(19) 0.3292(2) 0.41742(16) 0.0351(5) Uani 1 1 d . . . . .
C1 C -0.1935(3) 0.3331(3) 0.6652(2) 0.0442(7) Uani 1 1 d . . . . .
H1 H -0.124461 0.319418 0.685842 0.053 Uiso 1 1 calc R U . . .
C2 C 0.1945(2) 0.3320(2) 0.16530(17) 0.0233(5) Uani 1 1 d . . . . .
C3 C 0.6355(3) 0.8941(3) 0.4119(2) 0.0512(8) Uani 1 1 d . . . . .
H3 H 0.597402 0.862290 0.461198 0.061 Uiso 1 1 calc R U . . .
C4 C 1.0612(3) 0.9064(4) 0.2476(4) 0.0964(15) Uani 1 1 d . . . . .
H4A H 1.030033 0.867915 0.294009 0.145 Uiso 1 1 calc R U . . .
H4B H 1.040282 0.981157 0.259551 0.145 Uiso 1 1 calc R U . . .
H4C H 1.150129 0.936200 0.262057 0.145 Uiso 1 1 calc R U . . .
C5 C 0.6624(2) 0.5227(2) 0.31195(18) 0.0313(5) Uani 1 1 d . . . . .
H5 H 0.658308 0.432474 0.292627 0.038 Uiso 1 1 calc R U . . .
C6 C 0.3391(17) 0.0199(16) -0.0971(14) 0.046(5) Uani 0.159(6) 1 d D U P A 1
H6A H 0.394343 0.077830 -0.121301 0.069 Uiso 0.159(6) 1 calc R U P A 1
H6B H 0.287726 -0.064438 -0.156904 0.069 Uiso 0.159(6) 1 calc R U P A 1
H6C H 0.386944 0.005371 -0.047993 0.069 Uiso 0.159(6) 1 calc R U P A 1
C7 C 0.10273(19) 0.3249(2) 0.22990(17) 0.0235(5) Uani 1 1 d . . . . .
C8 C 0.3964(16) 0.0095(16) 0.1634(15) 0.072(4) Uani 0.372(9) 1 d D U P B 2
H8A H 0.336058 -0.040941 0.095837 0.108 Uiso 0.372(9) 1 calc R U P B 2
H8B H 0.378207 -0.038689 0.205476 0.108 Uiso 0.372(9) 1 calc R U P B 2
H8C H 0.478181 0.022758 0.152108 0.108 Uiso 0.372(9) 1 calc R U P B 2
C9 C 0.0019(2) 0.3494(2) 0.20822(19) 0.0327(5) Uani 1 1 d . . . . .
H9 H -0.011067 0.367045 0.150187 0.039 Uiso 1 1 calc R U . . .
C10 C 0.140(3) -0.003(4) -0.041(4) 0.045(7) Uani 0.159(6) 1 d D U P A 1
H10A H 0.126402 -0.095927 -0.074831 0.067 Uiso 0.159(6) 1 calc R U P A 1
H10B H 0.076861 0.009967 -0.076694 0.067 Uiso 0.159(6) 1 calc R U P A 1
H10C H 0.137288 0.022127 0.032306 0.067 Uiso 0.159(6) 1 calc R U P A 1
C11 C -0.2140(2) 0.3409(2) 0.57255(18) 0.0280(5) Uani 1 1 d . . . . .
C12 C 0.4018(6) 0.1808(7) 0.3191(5) 0.0466(14) Uani 0.628(9) 1 d D U P B 1
H12A H 0.429307 0.275369 0.362232 0.070 Uiso 0.628(9) 1 calc R U P B 1
H12B H 0.415869 0.139755 0.363173 0.070 Uiso 0.628(9) 1 calc R U P B 1
H12C H 0.314440 0.142145 0.285748 0.070 Uiso 0.628(9) 1 calc R U P B 1
C13 C -0.0626(2) 0.3231(2) 0.35562(18) 0.0289(5) Uani 1 1 d . . . . .
C14 C 0.4393(11) 0.0217(7) 0.1650(7) 0.072(2) Uani 0.628(9) 1 d D U P B 1
H14A H 0.353391 -0.019075 0.126890 0.108 Uiso 0.628(9) 1 calc R U P B 1
H14B H 0.451684 -0.025300 0.204383 0.108 Uiso 0.628(9) 1 calc R U P B 1
H14C H 0.490862 0.017615 0.115463 0.108 Uiso 0.628(9) 1 calc R U P B 1
C15 C 0.1178(2) 0.2955(3) 0.3126(2) 0.0363(6) Uani 1 1 d . . . . .
H15 H 0.185859 0.277184 0.327583 0.044 Uiso 1 1 calc R U . . .
C16 C 0.3916(10) 0.1348(8) 0.2171(7) 0.047(2) Uani 0.372(9) 1 d D U P B 2
H16 H 0.304089 0.121626 0.205295 0.057 Uiso 0.372(9) 1 calc R U P B 2
C17 C -0.1286(2) 0.3314(3) 0.50494(19) 0.0340(6) Uani 1 1 d . . . . .
H17 H -0.055335 0.326761 0.528915 0.041 Uiso 1 1 calc R U . . .
C18 C 1.0045(2) 0.8044(4) 0.1355(3) 0.0542(8) Uani 1 1 d . . . . .
H18 H 1.027553 0.847382 0.088674 0.065 Uiso 1 1 calc R U . . .
C19 C -0.2743(2) 0.3454(3) 0.7282(2) 0.0367(6) Uani 1 1 d . . . . .
H19 H -0.258777 0.338517 0.791239 0.044 Uiso 1 1 calc R U . . .
C20 C 0.6621(3) 0.5823(3) 0.4264(2) 0.0523(8) Uani 1 1 d . . . . .
H20A H 0.667212 0.671497 0.448063 0.078 Uiso 1 1 calc R U . . .
H20B H 0.732290 0.585243 0.468320 0.078 Uiso 1 1 calc R U . . .
H20C H 0.586480 0.528522 0.436620 0.078 Uiso 1 1 calc R U . . .
C21 C -0.0802(2) 0.3484(2) 0.27059(19) 0.0322(5) Uani 1 1 d . . . . .
H21 H -0.149006 0.365196 0.254922 0.039 Uiso 1 1 calc R U . . .
C22 C 0.5809(4) 0.9829(3) 0.3965(3) 0.0637(9) Uani 1 1 d . . . . .
H22A H 0.592766 1.054727 0.464322 0.096 Uiso 1 1 calc R U . . .
H22B H 0.493341 0.932229 0.363287 0.096 Uiso 1 1 calc R U . . .
H22C H 0.621110 1.019231 0.351786 0.096 Uiso 1 1 calc R U . . .
C23 C -0.3885(3) 0.3759(3) 0.6164(2) 0.0418(7) Uani 1 1 d . . . . .
H23 H -0.456669 0.392382 0.598435 0.050 Uiso 1 1 calc R U . . .
C24 C 0.7742(4) 0.9656(4) 0.4574(3) 0.0864(14) Uani 1 1 d . . . . .
H24A H 0.812939 0.994864 0.408746 0.130 Uiso 1 1 calc R U . . .
H24B H 0.805455 0.905770 0.468239 0.130 Uiso 1 1 calc R U . . .
H24C H 0.792739 1.041912 0.524285 0.130 Uiso 1 1 calc R U . . .
C25 C -0.3135(2) 0.3636(3) 0.5486(2) 0.0387(6) Uani 1 1 d . . . . .
H25 H -0.330900 0.370864 0.486020 0.046 Uiso 1 1 calc R U . . .
C26 C 1.0429(3) 0.6930(5) 0.1069(3) 0.0805(13) Uani 1 1 d . . . . .
H26A H 1.132067 0.727282 0.120050 0.121 Uiso 1 1 calc R U . . .
H26B H 1.006190 0.632168 0.032843 0.121 Uiso 1 1 calc R U . . .
H26C H 1.015656 0.646623 0.149250 0.121 Uiso 1 1 calc R U . . .
C27 C 0.263(3) 0.0796(15) -0.046(3) 0.029(4) Uani 0.159(6) 1 d D U P A 1
H27 H 0.301442 0.086172 0.021690 0.035 Uiso 0.159(6) 1 calc R U P A 1
C28 C 0.4718(6) 0.1580(5) 0.2368(4) 0.0398(13) Uani 0.628(9) 1 d D U P B 1
H28 H 0.560250 0.197897 0.272927 0.048 Uiso 0.628(9) 1 calc R U P B 1
C29 C 0.0351(3) 0.2922(3) 0.3740(2) 0.0427(7) Uani 1 1 d . . . . .
H29 H 0.045127 0.268726 0.429011 0.051 Uiso 1 1 calc R U . . .
C30 C 0.4465(13) 0.2025(14) 0.3311(10) 0.068(4) Uani 0.372(9) 1 d D U P B 2
H30A H 0.431675 0.282071 0.362492 0.101 Uiso 0.372(9) 1 calc R U P B 2
H30B H 0.534600 0.226409 0.344099 0.101 Uiso 0.372(9) 1 calc R U P B 2
H30C H 0.409488 0.143866 0.362197 0.101 Uiso 0.372(9) 1 calc R U P B 2
C31 C 0.7783(3) 0.5994(3) 0.2914(2) 0.0474(7) Uani 1 1 d . . . . .
H31A H 0.776428 0.555703 0.217426 0.071 Uiso 1 1 calc R U . . .
H31B H 0.848783 0.603832 0.334168 0.071 Uiso 1 1 calc R U . . .
H31C H 0.784847 0.688476 0.309359 0.071 Uiso 1 1 calc R U . . .
C27A C 0.2711(7) 0.0793(4) -0.0597(7) 0.0417(15) Uani 0.841(6) 1 d D U P A 2
H27A H 0.333603 0.054941 -0.032848 0.050 Uiso 0.841(6) 1 calc R U P A 2
C10A C 0.1576(6) 0.0227(7) -0.0256(7) 0.0530(19) Uani 0.841(6) 1 d D U P A 2
H10D H 0.178004 0.055900 0.050469 0.080 Uiso 0.841(6) 1 calc R U P A 2
H10E H 0.126385 -0.073279 -0.058760 0.080 Uiso 0.841(6) 1 calc R U P A 2
H10F H 0.095170 0.048929 -0.046354 0.080 Uiso 0.841(6) 1 calc R U P A 2
C6A C 0.2625(4) 0.0359(3) -0.1702(3) 0.0484(10) Uani 0.841(6) 1 d D U P A 2
H6AA H 0.239614 -0.058973 -0.204273 0.073 Uiso 0.841(6) 1 calc R U P A 2
H6AB H 0.341573 0.081547 -0.180729 0.073 Uiso 0.841(6) 1 calc R U P A 2
H6AC H 0.200362 0.055685 -0.200527 0.073 Uiso 0.841(6) 1 calc R U P A 2
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'
N N 0.0061 0.0033 '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'
P P 0.1023 0.0942 '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
O00B Ti1 O00D 175.81(7) . 2_665 ?
O00B Ti1 O005 97.62(6) . 2_665 ?
O00B Ti1 O006 93.92(6) . . ?
O00B Ti1 O008 92.25(6) . 2_665 ?
O00F Ti1 O00B 98.08(7) . . ?
O00F Ti1 O00D 83.08(6) . 2_665 ?
O00F Ti1 O005 163.89(7) . 2_665 ?
O00F Ti1 O006 96.20(7) . . ?
O00F Ti1 O008 99.61(7) . 2_665 ?
O005 Ti1 O00D 81.01(6) 2_665 2_665 ?
O005 Ti1 O006 86.29(6) 2_665 . ?
O005 Ti1 O008 76.17(6) 2_665 2_665 ?
O006 Ti1 O00D 89.95(6) . 2_665 ?
O006 Ti1 O008 162.04(6) . 2_665 ?
O008 Ti1 O00D 83.58(6) 2_665 2_665 ?
O00A Ti2 O009 159.68(6) 2_665 . ?
O00A Ti2 N1 82.50(6) 2_665 2_566 ?
O00B Ti2 O00A 95.06(6) . 2_665 ?
O00B Ti2 O00E 98.72(7) . . ?
O00B Ti2 O005 96.42(6) . . ?
O00B Ti2 O009 96.84(6) . . ?
O00B Ti2 N1 177.25(7) . 2_566 ?
O00E Ti2 O00A 97.88(7) . 2_665 ?
O00E Ti2 O005 163.43(7) . . ?
O00E Ti2 O009 96.53(7) . . ?
O00E Ti2 N1 80.42(7) . 2_566 ?
O005 Ti2 O00A 87.43(6) . 2_665 ?
O005 Ti2 O009 74.93(6) . . ?
O005 Ti2 N1 84.76(6) . 2_566 ?
O009 Ti2 N1 85.86(6) . 2_566 ?
O00G Ti3 O00C 85.25(7) . . ?
O00G Ti3 O005 169.32(7) . . ?
O00G Ti3 O007 93.18(7) . . ?
O00G Ti3 O008 103.78(7) . . ?
O00G Ti3 O009 99.94(7) . . ?
O005 Ti3 O00C 84.66(6) . . ?
O005 Ti3 O007 97.13(6) . . ?
O005 Ti3 O008 78.89(6) . . ?
O005 Ti3 O009 77.21(6) . . ?
O007 Ti3 O00C 175.81(6) . . ?
O007 Ti3 O008 91.15(6) . . ?
O007 Ti3 O009 90.66(6) . . ?
O008 Ti3 O00C 85.47(6) . . ?
O008 Ti3 O009 156.07(6) . . ?
O009 Ti3 O00C 93.44(6) . . ?
O00A P04 H04 104.0 . . ?
O00A P04 O006 112.76(9) . . ?
O006 P04 H04 107.8 . . ?
O007 P04 H04 104.8 . . ?
O007 P04 O00A 113.57(9) . . ?
O007 P04 O006 113.03(9) . . ?
P04 O00A Ti2 132.98(9) . 2_665 ?
Ti2 O00B Ti1 168.59(9) . . ?
C2 O00C Ti3 127.24(13) . . ?
C2 O00D Ti1 128.73(14) . 2_665 ?
C3 O00E Ti2 158.57(19) . . ?
C18 O00F Ti1 146.85(18) . . ?
C16 O00G Ti3 142.4(5) . . ?
C28 O00G Ti3 168.7(2) . . ?
Ti2 O005 Ti1 148.71(8) . 2_665 ?
Ti3 O005 Ti1 104.24(6) . 2_665 ?
Ti3 O005 Ti2 106.86(7) . . ?
P04 O006 Ti1 130.23(9) . . ?
P04 O007 Ti3 157.07(10) . . ?
Ti3 O008 Ti1 100.32(6) . 2_665 ?
C27 O008 Ti1 135(2) . 2_665 ?
C27 O008 Ti3 123(2) . . ?
C27A O008 Ti3 127.2(5) . . ?
Ti3 O009 Ti2 100.21(6) . . ?
C5 O009 Ti2 129.93(13) . . ?
C5 O009 Ti3 121.87(13) . . ?
C19 N1 Ti2 124.73(15) . 2_566 ?
C19 N1 C23 115.6(2) . . ?
C23 N1 Ti2 119.31(15) . 2_566 ?
C17 N2 C13 120.8(2) . . ?
C11 C1 H1 120.2 . . ?
C11 C1 C19 119.6(2) . . ?
C19 C1 H1 120.2 . . ?
O00C C2 C7 117.10(19) . . ?
O00D C2 O00C 126.15(19) . . ?
O00D C2 C7 116.76(19) . . ?
O00E C3 H3 108.6 . . ?
O00E C3 C22 110.9(3) . . ?
O00E C3 C24 107.8(3) . . ?
C22 C3 H3 108.6 . . ?
C22 C3 C24 112.1(3) . . ?
C24 C3 H3 108.6 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C18 C4 H4A 109.5 . . ?
C18 C4 H4B 109.5 . . ?
C18 C4 H4C 109.5 . . ?
O009 C5 H5 107.5 . . ?
O009 C5 C20 109.6(2) . . ?
O009 C5 C31 112.6(2) . . ?
C20 C5 H5 107.5 . . ?
C31 C5 H5 107.5 . . ?
C31 C5 C20 112.0(2) . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C27 C6 H6A 109.5 . . ?
C27 C6 H6B 109.5 . . ?
C27 C6 H6C 109.5 . . ?
C9 C7 C2 120.5(2) . . ?
C15 C7 C2 120.6(2) . . ?
C15 C7 C9 118.9(2) . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C16 C8 H8A 109.5 . . ?
C16 C8 H8B 109.5 . . ?
C16 C8 H8C 109.5 . . ?
C7 C9 H9 119.7 . . ?
C21 C9 C7 120.5(2) . . ?
C21 C9 H9 119.7 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C27 C10 H10A 109.5 . . ?
C27 C10 H10B 109.5 . . ?
C27 C10 H10C 109.5 . . ?
C1 C11 C17 121.0(2) . . ?
C25 C11 C1 117.2(2) . . ?
C25 C11 C17 121.7(2) . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C28 C12 H12A 109.5 . . ?
C28 C12 H12B 109.5 . . ?
C28 C12 H12C 109.5 . . ?
C21 C13 N2 116.5(2) . . ?
C21 C13 C29 118.8(2) . . ?
C29 C13 N2 124.7(2) . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C28 C14 H14A 109.5 . . ?
C28 C14 H14B 109.5 . . ?
C28 C14 H14C 109.5 . . ?
C7 C15 H15 119.6 . . ?
C7 C15 C29 120.8(2) . . ?
C29 C15 H15 119.6 . . ?
O00G C16 H16 108.3 . . ?
O00G C16 C30 105.1(9) . . ?
C8 C16 O00G 111.6(11) . . ?
C8 C16 H16 108.3 . . ?
C8 C16 C30 114.9(11) . . ?
C30 C16 H16 108.3 . . ?
N2 C17 C11 122.6(2) . . ?
N2 C17 H17 118.7 . . ?
C11 C17 H17 118.7 . . ?
O00F C18 C4 107.8(3) . . ?
O00F C18 H18 109.0 . . ?
O00F C18 C26 108.8(3) . . ?
C4 C18 H18 109.0 . . ?
C26 C18 C4 113.2(3) . . ?
C26 C18 H18 109.0 . . ?
N1 C19 C1 123.9(2) . . ?
N1 C19 H19 118.1 . . ?
C1 C19 H19 118.1 . . ?
C5 C20 H20A 109.5 . . ?
C5 C20 H20B 109.5 . . ?
C5 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C9 C21 H21 119.8 . . ?
C13 C21 C9 120.5(2) . . ?
C13 C21 H21 119.8 . . ?
C3 C22 H22A 109.5 . . ?
C3 C22 H22B 109.5 . . ?
C3 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N1 C23 H23 117.8 . . ?
N1 C23 C25 124.3(2) . . ?
C25 C23 H23 117.8 . . ?
C3 C24 H24A 109.5 . . ?
C3 C24 H24B 109.5 . . ?
C3 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C11 C25 C23 119.4(2) . . ?
C11 C25 H25 120.3 . . ?
C23 C25 H25 120.3 . . ?
C18 C26 H26A 109.5 . . ?
C18 C26 H26B 109.5 . . ?
C18 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
O008 C27 C10 126(2) . . ?
O008 C27 H27 90.2 . . ?
C6 C27 O008 113.9(16) . . ?
C6 C27 C10 120.5(18) . . ?
C6 C27 H27 90.2 . . ?
C10 C27 H27 90.2 . . ?
O00G C28 C12 108.3(4) . . ?
O00G C28 C14 109.0(5) . . ?
O00G C28 H28 107.8 . . ?
C12 C28 H28 107.8 . . ?
C14 C28 C12 115.9(6) . . ?
C14 C28 H28 107.8 . . ?
C13 C29 H29 119.8 . . ?
C15 C29 C13 120.5(2) . . ?
C15 C29 H29 119.8 . . ?
C16 C30 H30A 109.5 . . ?
C16 C30 H30B 109.5 . . ?
C16 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C5 C31 H31A 109.5 . . ?
C5 C31 H31B 109.5 . . ?
C5 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
O008 C27A H27A 106.5 . . ?
O008 C27A C10A 106.4(4) . . ?
C10A C27A H27A 106.5 . . ?
C6A C27A O008 112.0(5) . . ?
C6A C27A H27A 106.5 . . ?
C6A C27A C10A 118.3(7) . . ?
C27A C10A H10D 109.5 . . ?
C27A C10A H10E 109.5 . . ?
C27A C10A H10F 109.5 . . ?
H10D C10A H10E 109.5 . . ?
H10D C10A H10F 109.5 . . ?
H10E C10A H10F 109.5 . . ?
C27A C6A H6AA 109.5 . . ?
C27A C6A H6AB 109.5 . . ?
C27A C6A H6AC 109.5 . . ?
H6AA C6A H6AB 109.5 . . ?
H6AA C6A H6AC 109.5 . . ?
H6AB C6A H6AC 109.5 . . ?
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 O00B 1.8254(14) . ?
Ti1 O00D 2.1504(15) 2_665 ?
Ti1 O00F 1.7970(15) . ?
Ti1 O005 1.9694(14) 2_665 ?
Ti1 O006 1.9883(16) . ?
Ti1 O008 2.0326(15) 2_665 ?
Ti2 O00A 1.9922(15) 2_665 ?
Ti2 O00B 1.7782(14) . ?
Ti2 O00E 1.8146(15) . ?
Ti2 O005 1.9629(14) . ?
Ti2 O009 2.0613(15) . ?
Ti2 N1 2.4002(18) 2_566 ?
Ti3 O00C 2.0860(14) . ?
Ti3 O00G 1.7868(16) . ?
Ti3 O005 1.9202(14) . ?
Ti3 O007 1.9586(15) . ?
Ti3 O008 1.9658(15) . ?
Ti3 O009 2.0034(15) . ?
P04 H04 1.3010 . ?
P04 O00A 1.5240(16) . ?
P04 O006 1.5241(16) . ?
P04 O007 1.5174(15) . ?
O00C C2 1.270(3) . ?
O00D C2 1.260(3) . ?
O00E C3 1.398(3) . ?
O00F C18 1.407(3) . ?
O00G C16 1.452(7) . ?
O00G C28 1.432(4) . ?
O008 C27 1.440(16) . ?
O008 C27A 1.447(4) . ?
O009 C5 1.458(3) . ?
N1 C19 1.322(3) . ?
N1 C23 1.336(3) . ?
N2 C13 1.422(3) . ?
N2 C17 1.248(3) . ?
C1 H1 0.9500 . ?
C1 C11 1.377(4) . ?
C1 C19 1.387(3) . ?
C2 C7 1.501(3) . ?
C3 H3 1.0000 . ?
C3 C22 1.515(5) . ?
C3 C24 1.534(5) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C4 C18 1.510(5) . ?
C5 H5 1.0000 . ?
C5 C20 1.517(4) . ?
C5 C31 1.510(4) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C6 C27 1.435(19) . ?
C7 C9 1.388(3) . ?
C7 C15 1.382(3) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C8 C16 1.437(15) . ?
C9 H9 0.9500 . ?
C9 C21 1.387(3) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C10 C27 1.500(17) . ?
C11 C17 1.474(3) . ?
C11 C25 1.367(4) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C12 C28 1.501(7) . ?
C13 C21 1.386(3) . ?
C13 C29 1.389(4) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C14 C28 1.453(8) . ?
C15 H15 0.9500 . ?
C15 C29 1.382(3) . ?
C16 H16 1.0000 . ?
C16 C30 1.482(14) . ?
C17 H17 0.9500 . ?
C18 H18 1.0000 . ?
C18 C26 1.497(5) . ?
C19 H19 0.9500 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21 0.9500 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23 0.9500 . ?
C23 C25 1.381(3) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25 0.9500 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27 1.0000 . ?
C28 H28 1.0000 . ?
C29 H29 0.9500 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C27A H27A 1.0000 . ?
C27A C10A 1.516(6) . ?
C27A C6A 1.446(9) . ?
C10A H10D 0.9800 . ?
C10A H10E 0.9800 . ?
C10A H10F 0.9800 . ?
C6A H6AA 0.9800 . ?
C6A H6AB 0.9800 . ?
C6A H6AC 0.9800 . ?
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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ti1 O00D C2 O00C 1.2(3) 2_665 . . . ?
Ti1 O00D C2 C7 -178.90(13) 2_665 . . . ?
Ti1 O00F C18 C4 176.7(3) . . . . ?
Ti1 O00F C18 C26 -60.2(4) . . . . ?
Ti1 O008 C27 C6 117(3) 2_665 . . . ?
Ti1 O008 C27 C10 -62(6) 2_665 . . . ?
Ti1 O008 C27A C10A -83.3(8) 2_665 . . . ?
Ti1 O008 C27A C6A 47.4(6) 2_665 . . . ?
Ti2 O00E C3 C22 -59.2(6) . . . . ?
Ti2 O00E C3 C24 177.7(4) . . . . ?
Ti2 O009 C5 C20 91.2(2) . . . . ?
Ti2 O009 C5 C31 -34.2(3) . . . . ?
Ti2 N1 C19 C1 172.6(2) 2_566 . . . ?
Ti2 N1 C23 C25 -172.3(2) 2_566 . . . ?
Ti3 O00C C2 O00D 1.3(3) . . . . ?
Ti3 O00C C2 C7 -178.59(13) . . . . ?
Ti3 O00G C16 C8 128.4(9) . . . . ?
Ti3 O00G C16 C30 -106.4(10) . . . . ?
Ti3 O00G C28 C12 39.3(18) . . . . ?
Ti3 O00G C28 C14 166.3(13) . . . . ?
Ti3 O008 C27 C6 -80(4) . . . . ?
Ti3 O008 C27 C10 101(5) . . . . ?
Ti3 O008 C27A C10A 93.8(8) . . . . ?
Ti3 O008 C27A C6A -135.4(5) . . . . ?
Ti3 O009 C5 C20 -126.34(19) . . . . ?
Ti3 O009 C5 C31 108.2(2) . . . . ?
O00A Ti2 O00B Ti1 -35.3(5) 2_665 . . . ?
O00A Ti2 O00E C3 60.5(5) 2_665 . . . ?
O00A P04 O006 Ti1 59.24(14) . . . . ?
O00A P04 O007 Ti3 -36.9(3) . . . . ?
O00B Ti1 O00F C18 165.6(3) . . . . ?
O00B Ti2 O00E C3 156.9(5) . . . . ?
O00C Ti3 O00G C16 17.9(6) . . . . ?
O00C Ti3 O00G C28 -57.2(14) . . . . ?
O00C C2 C7 C9 170.8(2) . . . . ?
O00C C2 C7 C15 -8.5(3) . . . . ?
O00D Ti1 O00F C18 -18.4(3) 2_665 . . . ?
O00D C2 C7 C9 -9.2(3) . . . . ?
O00D C2 C7 C15 171.6(2) . . . . ?
O00E Ti2 O00B Ti1 -134.1(5) . . . . ?
O00F Ti1 O00B Ti2 154.7(5) . . . . ?
O005 Ti1 O00B Ti2 -21.7(5) 2_665 . . . ?
O005 Ti1 O00F C18 -27.4(5) 2_665 . . . ?
O005 Ti2 O00B Ti1 52.7(5) . . . . ?
O005 Ti2 O00E C3 -47.3(6) . . . . ?
O005 Ti3 O00G C16 37.0(8) . . . . ?
O005 Ti3 O00G C28 -38.1(16) . . . . ?
O006 Ti1 O00B Ti2 -108.4(5) . . . . ?
O006 Ti1 O00F C18 70.8(3) . . . . ?
O006 P04 O00A Ti2 -48.68(14) . . . 2_665 ?
O006 P04 O007 Ti3 93.2(3) . . . . ?
O007 Ti3 O00G C16 -158.2(6) . . . . ?
O007 Ti3 O00G C28 126.7(14) . . . . ?
O007 P04 O00A Ti2 81.55(13) . . . 2_665 ?
O007 P04 O006 Ti1 -71.26(14) . . . . ?
O008 Ti1 O00B Ti2 54.7(5) 2_665 . . . ?
O008 Ti1 O00F C18 -100.7(3) 2_665 . . . ?
O008 Ti3 O00G C16 -66.2(6) . . . . ?
O008 Ti3 O00G C28 -141.4(14) . . . . ?
O009 Ti2 O00B Ti1 128.2(5) . . . . ?
O009 Ti2 O00E C3 -105.1(5) . . . . ?
O009 Ti3 O00G C16 110.6(6) . . . . ?
O009 Ti3 O00G C28 35.5(14) . . . . ?
N1 Ti2 O00E C3 -20.5(5) 2_566 . . . ?
N1 C23 C25 C11 -0.5(5) . . . . ?
N2 C13 C21 C9 177.6(2) . . . . ?
N2 C13 C29 C15 -176.6(3) . . . . ?
C1 C11 C17 N2 175.0(3) . . . . ?
C1 C11 C25 C23 -0.8(4) . . . . ?
C2 C7 C9 C21 -177.2(2) . . . . ?
C2 C7 C15 C29 178.3(2) . . . . ?
C7 C9 C21 C13 0.1(4) . . . . ?
C7 C15 C29 C13 -2.3(4) . . . . ?
C9 C7 C15 C29 -1.0(4) . . . . ?
C11 C1 C19 N1 -0.8(5) . . . . ?
C13 N2 C17 C11 178.5(2) . . . . ?
C15 C7 C9 C21 2.0(4) . . . . ?
C17 N2 C13 C21 -167.0(2) . . . . ?
C17 N2 C13 C29 13.9(4) . . . . ?
C17 C11 C25 C23 -177.9(3) . . . . ?
C19 N1 C23 C25 1.1(4) . . . . ?
C19 C1 C11 C17 178.6(3) . . . . ?
C19 C1 C11 C25 1.4(4) . . . . ?
C21 C13 C29 C15 4.3(4) . . . . ?
C23 N1 C19 C1 -0.5(4) . . . . ?
C25 C11 C17 N2 -7.9(4) . . . . ?
C29 C13 C21 C9 -3.3(4) . . . . ?
