#------------------------------------------------------------------------------
#$Date: 2022-04-07 01:34:59 +0300 (Thu, 07 Apr 2022) $
#$Revision: 274405 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/47/7244721.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_7244721
loop_
_publ_author_name
'Wang, Chao'
'Chen, Ning'
'Kong, Fangong'
'Wang, Shoujuan'
_publ_section_title
;
 A family of oxime-based titanium-oxo clusters: synthesis, structures, and
 photoelectric responses
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D2CE00195K
_journal_year                    2022
_chemical_formula_moiety         'C64 H100 N4 O28 Ti8'
_chemical_formula_sum            'C64 H100 N4 O28 Ti8'
_chemical_formula_weight         1756.67
_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   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2020-12-26
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_audit_update_record
;
2021-06-22 deposited with the CCDC.	2022-04-04 downloaded from the CCDC.
;
_cell_angle_alpha                93.9774(15)
_cell_angle_beta                 95.1157(14)
_cell_angle_gamma                100.3300(15)
_cell_formula_units_Z            2
_cell_length_a                   13.5956(5)
_cell_length_b                   14.9312(5)
_cell_length_c                   20.3151(7)
_cell_measurement_reflns_used    9970
_cell_measurement_temperature    150.0
_cell_measurement_theta_max      26.38
_cell_measurement_theta_min      2.35
_cell_volume                     4025.6(2)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_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    'olex2.solve 1.3 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      150.0
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0486
_diffrn_reflns_av_unetI/netI     0.0368
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            75194
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.392
_diffrn_reflns_theta_min         2.105
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.828
_exptl_absorpt_correction_T_max  0.0276
_exptl_absorpt_correction_T_min  0.0109
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0661 before and 0.0588 after correction.
The Ratio of minimum to maximum transmission is 0.3949.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.449
_exptl_crystal_description       block
_exptl_crystal_F_000             1824
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.4
_refine_diff_density_max         1.017
_refine_diff_density_min         -0.539
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     991
_refine_ls_number_reflns         16460
_refine_ls_number_restraints     102
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0684
_refine_ls_R_factor_gt           0.0477
_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)+(0.0704P)²+3.2384P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1256
_refine_ls_wR_factor_ref         0.1416
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12281
_reflns_number_total             16460
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2ce00195k2.cif
_cod_data_source_block           cluster-6
_cod_database_code               7244721
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C61-O22
 1.4 with sigma of 0.02
 C19-C61 = C61-C31
 1.5 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C31) \\sim Ueq, Uanis(C61) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C31) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C59A) \\sim Ueq, Uanis(C59) \\sim Ueq, Uanis(C7A) \\sim Ueq, Uanis(C7)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C15) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C55) \\sim Ueq, Uanis(C25) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 C7, C7A, C48, C59, C59A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C19, C31, C61
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C15, C39, C43
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C25, C55, C63
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: C7(0.5) H7A(0.5) H7B(0.5) H7C(0.5) C7A(0.5) H7AA(0.5) H7AB(0.5)
 H7AC(0.5) C31(0.5) H31A(0.5) H31B(0.5) H31C(0.5) H48(0.5) H48A(0.5) C59(0.5)
 H59A(0.5) H59B(0.5) H59C(0.5) C59A(0.5) H59D(0.5) H59E(0.5) H59F(0.5)
 H61A(0.5) H61(0.5) C31A(0.5) H31D(0.5) H31E(0.5) H31F(0.5)
6.a Ternary CH refined with riding coordinates:
 C13(H13), C14(H14), C17(H17), C23(H23), C37(H37), C39(H39), C44(H44),
 C48(H48), C48(H48A), C53(H53), C54(H54), C55(H55), C61(H61A), C61(H61)
6.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C9(H9), C10(H10), C11(H11), C16(H16), C18(H18), C22(H22), C26(H26),
 C28(H28), C33(H33), C34(H34), C40(H40), C45(H45), C47(H47), C50(H50), C64(H64)
6.c Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C5(H5A,H5B,H5C), C7(H7A,H7B,H7C), C7A(H7AA,
 H7AB,H7AC), C15(H15A,H15B,H15C), C19(H19A,H19B,H19C), C21(H21A,H21B,H21C),
 C25(H25A,H25B,H25C), C27(H27A,H27B,H27C), C29(H29A,H29B,H29C), C31(H31A,H31B,
 H31C), C35(H35A,H35B,H35C), C41(H41A,H41B,H41C), C43(H43A,H43B,H43C), C46(H46A,
 H46B,H46C), C49(H49A,H49B,H49C), C51(H51A,H51B,H51C), C56(H56A,H56B,H56C),
 C57(H57A,H57B,H57C), C58(H58A,H58B,H58C), C59(H59A,H59B,H59C), C59A(H59D,H59E,
 H59F), C60(H60A,H60B,H60C), C62(H62A,H62B,H62C), C63(H63A,H63B,H63C),
 C31A(H31D,H31E,H31F)
;
_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 0.48468(4) 0.36942(4) 0.11168(3) 0.03754(14) Uani 1 1 d . . . . .
Ti2 Ti 0.14197(4) 0.22636(4) 0.15178(3) 0.03427(13) Uani 1 1 d . . . . .
Ti3 Ti 0.40314(4) 0.32453(4) 0.25206(3) 0.03506(13) Uani 1 1 d . . . . .
Ti4 Ti 0.25910(4) 0.11359(4) 0.28279(3) 0.03512(13) Uani 1 1 d . . . . .
Ti5 Ti 0.18428(5) 0.06951(4) 0.42545(3) 0.04064(14) Uani 1 1 d . . . . .
Ti6 Ti 0.02344(4) 0.04644(4) 0.20112(3) 0.03670(13) Uani 1 1 d . . . . .
Ti7 Ti 0.29714(5) 0.51476(4) 0.26504(3) 0.03897(14) Uani 1 1 d . . . . .
Ti8 Ti 0.16248(4) 0.34436(4) 0.31210(3) 0.03764(14) Uani 1 1 d . . . . .
O1 O 0.19200(18) -0.04256(16) 0.44785(12) 0.0478(6) Uani 1 1 d . . . . .
O2 O 0.12720(16) 0.29457(15) 0.22650(10) 0.0380(5) Uani 1 1 d . . . . .
O3 O 0.49671(17) 0.35904(16) 0.31966(11) 0.0438(5) Uani 1 1 d . . . . .
O4 O 0.20975(16) 0.15955(15) 0.08353(10) 0.0397(5) Uani 1 1 d . . . . .
O5 O 0.18772(16) 0.22151(15) 0.33380(10) 0.0377(5) Uani 1 1 d . . . . .
O6 O 0.15384(15) 0.11700(14) 0.21441(10) 0.0354(5) Uani 1 1 d . . . . .
O7 O 0.44230(16) 0.43128(14) 0.19405(10) 0.0369(5) Uani 1 1 d . . . . .
O8 O 0.14457(16) 0.03640(15) 0.32710(10) 0.0383(5) Uani 1 1 d . . . . .
O9 O 0.02656(18) -0.06482(16) 0.16700(11) 0.0464(5) Uani 1 1 d . . . . .
O10 O 0.20942(18) 0.12860(17) 0.50991(11) 0.0477(6) Uani 1 1 d . . . . .
O11 O 0.30695(17) 0.02195(15) 0.24469(11) 0.0434(5) Uani 1 1 d . . . . .
O12 O 0.50167(16) 0.29466(15) 0.18748(11) 0.0395(5) Uani 1 1 d . . . . .
O13 O 0.35528(16) 0.20888(14) 0.27035(10) 0.0384(5) Uani 1 1 d . . . . .
O14 O 0.01288(15) 0.12737(15) 0.13177(10) 0.0385(5) Uani 1 1 d . . . . .
O15 O 0.48790(17) 0.29652(16) 0.03506(12) 0.0471(6) Uani 1 1 d . . . . .
O16 O 0.09495(17) 0.29656(15) 0.09279(11) 0.0407(5) Uani 1 1 d . . . . .
O17 O -0.10787(16) 0.04225(16) 0.22226(11) 0.0445(5) Uani 1 1 d . . . . .
O18 O 0.22311(18) 0.36392(15) 0.40921(11) 0.0440(5) Uani 1 1 d . . . . .
O19 O 0.28503(15) 0.29211(14) 0.16279(10) 0.0354(5) Uani 1 1 d . . . . .
O20 O 0.24016(18) 0.58514(16) 0.20509(11) 0.0454(5) Uani 1 1 d . . . . .
O21 O 0.3871(2) 0.59142(16) 0.31889(12) 0.0524(6) Uani 1 1 d . . . . .
O22 O 0.60769(17) 0.43715(16) 0.11489(12) 0.0461(5) Uani 1 1 d D . . . .
O23 O 0.41191(17) 0.46548(15) 0.07909(11) 0.0413(5) Uani 1 1 d . . . . .
O24 O 0.30686(16) 0.09343(15) 0.37754(11) 0.0413(5) Uani 1 1 d . . . . .
O25 O 0.03992(18) 0.33256(17) 0.33880(12) 0.0472(6) Uani 1 1 d . . . . .
O26 O 0.30662(16) 0.39438(14) 0.28177(10) 0.0370(5) Uani 1 1 d . . . . .
O27 O 0.03406(17) 0.05403(16) 0.41305(11) 0.0437(5) Uani 1 1 d . . . . .
O28 O 0.17452(18) 0.48259(15) 0.30673(11) 0.0448(5) Uani 1 1 d . . . . .
N1 N 0.33725(19) 0.28114(18) 0.10654(12) 0.0360(6) Uani 1 1 d . . . . .
N2 N 0.1877(2) 0.20928(19) 0.40219(12) 0.0399(6) Uani 1 1 d . . . . .
N3 N 0.04485(19) 0.03612(18) 0.30295(13) 0.0390(6) Uani 1 1 d . . . . .
N4 N 0.3762(2) 0.49197(17) 0.18412(13) 0.0383(6) Uani 1 1 d . . . . .
C1 C 0.2120(3) 0.2100(3) 0.54329(17) 0.0482(8) Uani 1 1 d . . . . .
C2 C 0.0086(4) 0.4209(3) 0.1141(2) 0.0694(12) Uani 1 1 d . . . . .
H2A H -0.052545 0.390937 0.086167 0.104 Uiso 1 1 calc R U . . .
H2B H 0.015320 0.487386 0.113916 0.104 Uiso 1 1 calc R U . . .
H2C H 0.004289 0.403770 0.159603 0.104 Uiso 1 1 calc R U . . .
C3 C 0.6643(3) 0.2544(3) 0.1785(3) 0.0816(15) Uani 1 1 d . . . . .
H3A H 0.660612 0.258905 0.130478 0.122 Uiso 1 1 calc R U . . .
H3B H 0.705661 0.209412 0.190478 0.122 Uiso 1 1 calc R U . . .
H3C H 0.694397 0.314099 0.201648 0.122 Uiso 1 1 calc R U . . .
C4 C 0.2521(3) 0.6642(2) 0.01455(18) 0.0498(8) Uani 1 1 d . . . . .
H4 H 0.254680 0.683248 -0.029016 0.060 Uiso 1 1 calc R U . . .
C5 C 0.5075(4) 0.1349(3) 0.1651(3) 0.0718(12) Uani 1 1 d . . . . .
H5A H 0.437433 0.124608 0.175126 0.108 Uiso 1 1 calc R U . . .
H5B H 0.540142 0.086190 0.181509 0.108 Uiso 1 1 calc R U . . .
H5C H 0.509629 0.134787 0.116961 0.108 Uiso 1 1 calc R U . . .
C6 C 0.2085(2) 0.2885(2) 0.43758(16) 0.0416(7) Uani 1 1 d . . . . .
C7 C 0.4363(14) 0.0087(13) 0.3941(8) 0.119(6) Uani 0.5 1 d . U P A 1
H7A H 0.508285 0.013101 0.389992 0.179 Uiso 0.5 1 calc R U P A 1
H7B H 0.397454 -0.025863 0.354564 0.179 Uiso 0.5 1 calc R U P A 1
H7C H 0.419117 -0.022703 0.433505 0.179 Uiso 0.5 1 calc R U P A 1
C7A C 0.4374(11) 0.0228(11) 0.4302(8) 0.104(5) Uani 0.5 1 d . U P A 2
H7AA H 0.431326 -0.027614 0.395610 0.155 Uiso 0.5 1 calc R U P A 2
H7AB H 0.391399 0.004813 0.463406 0.155 Uiso 0.5 1 calc R U P A 2
H7AC H 0.506625 0.037424 0.451441 0.155 Uiso 0.5 1 calc R U P A 2
C8 C 0.2119(3) 0.2893(2) 0.51026(16) 0.0457(8) Uani 1 1 d . . . . .
C9 C -0.3240(3) 0.0228(4) 0.3158(2) 0.0724(13) Uani 1 1 d . . . . .
H9 H -0.394935 0.016695 0.307776 0.087 Uiso 1 1 calc R U . . .
C10 C 0.2136(3) 0.3729(3) 0.54761(17) 0.0541(9) Uani 1 1 d . . . . .
H10 H 0.213128 0.427143 0.525889 0.065 Uiso 1 1 calc R U . . .
C11 C 0.4801(4) 0.1888(4) -0.0557(3) 0.097(2) Uani 1 1 d . . . . .
H11 H 0.542243 0.221069 -0.066984 0.117 Uiso 1 1 calc R U . . .
C12 C -0.0088(2) 0.0434(2) 0.35270(15) 0.0395(7) Uani 1 1 d . . . . .
C13 C -0.0131(4) -0.1612(3) 0.1620(2) 0.0647(11) Uani 1 1 d . . . . .
H13 H 0.030127 -0.192691 0.134554 0.078 Uiso 1 1 calc R U . . .
C14 C -0.0697(3) 0.1065(3) 0.07876(17) 0.0467(8) Uani 1 1 d . . . . .
H14 H -0.103010 0.041426 0.080452 0.056 Uiso 1 1 calc R U . . .
C15 C 0.2430(6) -0.1871(5) 0.4521(6) 0.176(4) Uani 1 1 d . U . . .
H15A H 0.308894 -0.161995 0.438358 0.264 Uiso 1 1 calc R U . . .
H15B H 0.223644 -0.251699 0.435482 0.264 Uiso 1 1 calc R U . . .
H15C H 0.246428 -0.181612 0.500627 0.264 Uiso 1 1 calc R U . . .
C16 C 0.1893(3) 0.6977(2) 0.05675(18) 0.0509(9) Uani 1 1 d . . . . .
H16 H 0.148828 0.739345 0.041678 0.061 Uiso 1 1 calc R U . . .
C17 C 0.0987(3) 0.3914(2) 0.08742(19) 0.0513(9) Uani 1 1 d . . . . .
H17 H 0.160475 0.425608 0.114861 0.062 Uiso 1 1 calc R U . . .
C18 C -0.2667(3) 0.0268(3) 0.26313(19) 0.0601(11) Uani 1 1 d . . . . .
H18 H -0.298198 0.024239 0.219204 0.072 Uiso 1 1 calc R U . . .
C19 C 0.6431(4) 0.5988(3) 0.1060(3) 0.0893(16) Uani 1 1 d D . . . .
H19A H 0.629525 0.585585 0.057796 0.134 Uiso 1 1 calc R U . . .
H19B H 0.696852 0.652470 0.116296 0.134 Uiso 1 1 calc R U . . .
H19C H 0.582046 0.610880 0.124376 0.134 Uiso 1 1 calc R U . . .
C20 C -0.1627(3) 0.0347(2) 0.27387(17) 0.0446(8) Uani 1 1 d . . . . .
C21 C 0.1265(5) 0.5537(3) 0.4067(2) 0.0854(16) Uani 1 1 d . . . . .
H21A H 0.096545 0.493671 0.419788 0.128 Uiso 1 1 calc R U . . .
H21B H 0.089930 0.599813 0.423593 0.128 Uiso 1 1 calc R U . . .
H21C H 0.197099 0.569398 0.425202 0.128 Uiso 1 1 calc R U . . .
C22 C 0.2159(3) 0.3756(3) 0.61629(19) 0.0647(11) Uani 1 1 d . . . . .
H22 H 0.216990 0.431891 0.641505 0.078 Uiso 1 1 calc R U . . .
C23 C 0.5670(3) 0.4228(3) 0.3628(2) 0.0603(10) Uani 1 1 d . . . . .
H23 H 0.589684 0.478161 0.339050 0.072 Uiso 1 1 calc R U . . .
C24 C 0.2933(2) 0.2072(2) 0.06934(16) 0.0401(7) Uani 1 1 d . . . . .
C25 C 0.4833(6) 0.7095(5) 0.3915(3) 0.143(3) Uani 1 1 d . U . . .
H25A H 0.428401 0.697199 0.419749 0.214 Uiso 1 1 calc R U . . .
H25B H 0.508527 0.775468 0.393821 0.214 Uiso 1 1 calc R U . . .
H25C H 0.537764 0.678635 0.407008 0.214 Uiso 1 1 calc R U . . .
C26 C 0.1854(3) 0.6709(2) 0.12041(18) 0.0492(8) Uani 1 1 d . . . . .
H26 H 0.141954 0.693881 0.148694 0.059 Uiso 1 1 calc R U . . .
C27 C -0.1164(4) -0.1807(4) 0.1278(3) 0.0968(18) Uani 1 1 d . . . . .
H27A H -0.160980 -0.152782 0.154848 0.145 Uiso 1 1 calc R U . . .
H27B H -0.140344 -0.246956 0.121380 0.145 Uiso 1 1 calc R U . . .
H27C H -0.116322 -0.155332 0.084615 0.145 Uiso 1 1 calc R U . . .
C28 C 0.3103(3) 0.6035(2) 0.03598(17) 0.0449(8) Uani 1 1 d . . . . .
H28 H 0.352887 0.580464 0.007048 0.054 Uiso 1 1 calc R U . . .
C29 C -0.1307(4) 0.2715(4) 0.3032(3) 0.106(2) Uani 1 1 d . . . . .
H29A H -0.137839 0.331653 0.289062 0.158 Uiso 1 1 calc R U . . .
H29B H -0.194037 0.241654 0.318146 0.158 Uiso 1 1 calc R U . . .
H29C H -0.114090 0.233847 0.265782 0.158 Uiso 1 1 calc R U . . .
C30 C -0.1172(3) 0.0376(2) 0.33902(16) 0.0437(8) Uani 1 1 d . . . . .
C31 C 0.7249(10) 0.5231(8) 0.1982(5) 0.085(3) Uani 0.5 1 d D U P B 1
H31A H 0.779425 0.576520 0.204504 0.128 Uiso 0.5 1 calc R U P B 1
H31B H 0.752872 0.467491 0.202838 0.128 Uiso 0.5 1 calc R U P B 1
H31C H 0.677951 0.528111 0.231576 0.128 Uiso 0.5 1 calc R U P B 1
C32 C 0.3072(2) 0.5754(2) 0.10008(16) 0.0400(7) Uani 1 1 d . . . . .
C33 C 0.2978(4) 0.0944(3) -0.0244(2) 0.0840(17) Uani 1 1 d . . . . .
H33 H 0.235665 0.061690 -0.013525 0.101 Uiso 1 1 calc R U . . .
C34 C -0.1776(3) 0.0340(3) 0.39192(18) 0.0558(10) Uani 1 1 d . . . . .
H34 H -0.147332 0.036124 0.436141 0.067 Uiso 1 1 calc R U . . .
C35 C 0.5191(4) 0.4503(3) 0.4227(2) 0.0745(13) Uani 1 1 d . . . . .
H35A H 0.456563 0.470913 0.408668 0.112 Uiso 1 1 calc R U . . .
H35B H 0.565148 0.500166 0.449600 0.112 Uiso 1 1 calc R U . . .
H35C H 0.504150 0.397899 0.449009 0.112 Uiso 1 1 calc R U . . .
C36 C 0.2451(3) 0.6103(2) 0.14325(17) 0.0422(7) Uani 1 1 d . . . . .
C37 C 0.1203(4) 0.5508(3) 0.3331(2) 0.0691(12) Uani 1 1 d . . . . .
H37 H 0.160425 0.610717 0.323891 0.083 Uiso 1 1 calc R U . . .
C38 C 0.3671(2) 0.5085(2) 0.12113(16) 0.0388(7) Uani 1 1 d . . . . .
C39 C 0.1708(4) -0.1382(3) 0.4258(3) 0.0945(19) Uani 1 1 d . . . . .
H39 H 0.179378 -0.139747 0.377417 0.113 Uiso 1 1 calc R U . . .
C40 C 0.2152(3) 0.2156(3) 0.61237(18) 0.0569(10) Uani 1 1 d . . . . .
H40 H 0.216403 0.162110 0.634969 0.068 Uiso 1 1 calc R U . . .
C41 C -0.0726(5) 0.3309(5) 0.4223(3) 0.107(2) Uani 1 1 d . . . . .
H41A H -0.015372 0.337586 0.456289 0.160 Uiso 1 1 calc R U . . .
H41B H -0.132034 0.294696 0.438053 0.160 Uiso 1 1 calc R U . . .
H41C H -0.086170 0.391378 0.413238 0.160 Uiso 1 1 calc R U . . .
C42 C 0.4365(3) 0.2214(3) -0.0022(2) 0.0583(10) Uani 1 1 d . . . . .
C43 C 0.0597(4) -0.1722(3) 0.4277(3) 0.0902(17) Uani 1 1 d . . . . .
H43A H 0.041361 -0.157844 0.472293 0.135 Uiso 1 1 calc R U . . .
H43B H 0.044089 -0.238506 0.416726 0.135 Uiso 1 1 calc R U . . .
H43C H 0.021663 -0.142349 0.395433 0.135 Uiso 1 1 calc R U . . .
C44 C -0.0483(3) 0.2827(3) 0.3590(3) 0.0684(12) Uani 1 1 d . . . . .
H44 H -0.035978 0.220692 0.368827 0.082 Uiso 1 1 calc R U . . .
C45 C 0.4327(5) 0.1089(5) -0.0927(3) 0.145(4) Uani 1 1 d . . . . .
H45 H 0.462478 0.086571 -0.129538 0.174 Uiso 1 1 calc R U . . .
C46 C 0.1077(4) 0.4104(3) 0.0161(2) 0.0706(13) Uani 1 1 d . . . . .
H46A H 0.164947 0.386547 0.000605 0.106 Uiso 1 1 calc R U . . .
H46B H 0.118054 0.476538 0.012630 0.106 Uiso 1 1 calc R U . . .
H46C H 0.045918 0.380673 -0.011222 0.106 Uiso 1 1 calc R U . . .
C47 C 0.3416(5) 0.0609(5) -0.0763(3) 0.138(3) Uani 1 1 d . . . . .
H47 H 0.310236 0.005285 -0.101089 0.165 Uiso 1 1 calc R U . . .
C48 C 0.4123(3) 0.1022(3) 0.4007(2) 0.0700(12) Uani 1 1 d . . . . .
H48 H 0.449563 0.136460 0.367161 0.084 Uiso 0.5 1 calc R U P A 1
H48A H 0.448236 0.106673 0.359861 0.084 Uiso 0.5 1 calc R U P A 2
C49 C -0.0058(5) -0.1943(3) 0.2301(3) 0.0963(18) Uani 1 1 d . . . . .
H49A H 0.064086 -0.178795 0.250034 0.145 Uiso 1 1 calc R U . . .
H49B H -0.028418 -0.260682 0.226885 0.145 Uiso 1 1 calc R U . . .
H49C H -0.048425 -0.164892 0.257873 0.145 Uiso 1 1 calc R U . . .
C50 C -0.2794(3) 0.0275(4) 0.3803(2) 0.0714(13) Uani 1 1 d . . . . .
H50 H -0.319367 0.026230 0.416349 0.086 Uiso 1 1 calc R U . . .
C51 C 0.3560(4) -0.1217(3) 0.2270(3) 0.0877(16) Uani 1 1 d . . . . .
H51A H 0.423341 -0.092978 0.217518 0.131 Uiso 1 1 calc R U . . .
H51B H 0.337081 -0.182140 0.202414 0.131 Uiso 1 1 calc R U . . .
H51C H 0.356092 -0.128247 0.274638 0.131 Uiso 1 1 calc R U . . .
C52 C 0.3427(3) 0.1763(3) 0.01320(18) 0.0543(10) Uani 1 1 d . . . . .
C53 C 0.2828(3) -0.0639(3) 0.2063(2) 0.0607(10) Uani 1 1 d . . . . .
H53 H 0.214436 -0.094948 0.215379 0.073 Uiso 1 1 calc R U . . .
C54 C 0.5616(3) 0.2252(2) 0.19802(19) 0.0482(8) Uani 1 1 d . . . . .
H54 H 0.568815 0.218835 0.246799 0.058 Uiso 1 1 calc R U . . .
C55 C 0.4491(6) 0.6780(4) 0.3283(3) 0.117(2) Uani 1 1 d . U . . .
H55 H 0.397838 0.717214 0.319333 0.141 Uiso 1 1 calc R U . . .
C56 C 0.2794(4) -0.0488(3) 0.1331(2) 0.0653(11) Uani 1 1 d . . . . .
H56A H 0.235638 -0.005003 0.123139 0.098 Uiso 1 1 calc R U . . .
H56B H 0.253115 -0.107003 0.106677 0.098 Uiso 1 1 calc R U . . .
H56C H 0.347405 -0.024741 0.122227 0.098 Uiso 1 1 calc R U . . .
C57 C 0.6569(4) 0.3774(4) 0.3807(3) 0.0945(18) Uani 1 1 d . . . . .
H57A H 0.634092 0.320507 0.400802 0.142 Uiso 1 1 calc R U . . .
H57B H 0.706061 0.418761 0.412295 0.142 Uiso 1 1 calc R U . . .
H57C H 0.688271 0.363746 0.340484 0.142 Uiso 1 1 calc R U . . .
C58 C -0.0304(3) 0.1148(3) 0.01241(17) 0.0544(9) Uani 1 1 d . . . . .
H58A H -0.005355 0.179338 0.006908 0.082 Uiso 1 1 calc R U . . .
H58B H -0.084601 0.089947 -0.022682 0.082 Uiso 1 1 calc R U . . .
H58C H 0.024450 0.080625 0.009609 0.082 Uiso 1 1 calc R U . . .
C59 C 0.4408(12) 0.1567(12) 0.4615(8) 0.112(5) Uani 0.5 1 d . U P A 1
H59A H 0.403946 0.128098 0.496305 0.169 Uiso 0.5 1 calc R U P A 1
H59B H 0.425061 0.217579 0.456874 0.169 Uiso 0.5 1 calc R U P A 1
H59C H 0.513181 0.162026 0.473547 0.169 Uiso 0.5 1 calc R U P A 1
C59A C 0.4401(9) 0.2014(8) 0.4390(5) 0.073(3) Uani 0.5 1 d . U P A 2
H59D H 0.399444 0.204280 0.476261 0.109 Uiso 0.5 1 calc R U P A 2
H59E H 0.426590 0.246919 0.408556 0.109 Uiso 0.5 1 calc R U P A 2
H59F H 0.511560 0.214173 0.455701 0.109 Uiso 0.5 1 calc R U P A 2
C60 C -0.1456(3) 0.1652(3) 0.0926(2) 0.0559(9) Uani 1 1 d . . . . .
H60A H -0.168376 0.154831 0.136327 0.084 Uiso 1 1 calc R U . . .
H60B H -0.203221 0.149537 0.058581 0.084 Uiso 1 1 calc R U . . .
H60C H -0.114836 0.229708 0.091867 0.084 Uiso 1 1 calc R U . . .
C61 C 0.6747(4) 0.5189(3) 0.1357(3) 0.103(2) Uani 1 1 d D U . . .
H61A H 0.649863 0.529321 0.179958 0.124 Uiso 0.5 1 calc R U P B 2
H61 H 0.730591 0.510912 0.108327 0.124 Uiso 0.5 1 calc R U P B 1
C62 C 0.0229(4) 0.5446(4) 0.2942(3) 0.0889(16) Uani 1 1 d . . . . .
H62A H 0.033104 0.549459 0.247287 0.133 Uiso 1 1 calc R U . . .
H62B H -0.009429 0.594425 0.310015 0.133 Uiso 1 1 calc R U . . .
H62C H -0.019964 0.485805 0.299121 0.133 Uiso 1 1 calc R U . . .
C63 C 0.5105(4) 0.6980(3) 0.2723(2) 0.0747(13) Uani 1 1 d . . . . .
H63A H 0.546245 0.761525 0.278666 0.112 Uiso 1 1 calc R U . . .
H63B H 0.466439 0.688459 0.230558 0.112 Uiso 1 1 calc R U . . .
H63C H 0.559241 0.657019 0.270757 0.112 Uiso 1 1 calc R U . . .
C64 C 0.2166(3) 0.2970(3) 0.64783(19) 0.0657(12) Uani 1 1 d . . . . .
H64 H 0.218058 0.299455 0.694768 0.079 Uiso 1 1 calc R U . . .
C31A C 0.7724(8) 0.5178(8) 0.1587(6) 0.088(3) Uani 0.5 1 d . . P B 2
H31D H 0.800869 0.574786 0.186012 0.131 Uiso 0.5 1 calc R U P B 2
H31E H 0.811778 0.511949 0.120970 0.131 Uiso 0.5 1 calc R U P B 2
H31F H 0.774462 0.465860 0.185377 0.131 Uiso 0.5 1 calc R U P B 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'
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
O7 Ti1 Ti3 38.66(6) . . ?
O7 Ti1 N1 84.68(9) . . ?
O12 Ti1 Ti3 37.43(6) . . ?
O12 Ti1 O7 70.68(9) . . ?
O12 Ti1 O23 142.82(9) . . ?
O12 Ti1 N1 77.86(9) . . ?
O15 Ti1 Ti3 132.20(7) . . ?
O15 Ti1 O7 164.55(9) . . ?
O15 Ti1 O12 107.43(11) . . ?
O15 Ti1 O23 102.65(11) . . ?
O15 Ti1 N1 79.98(10) . . ?
O22 Ti1 Ti3 116.43(8) . . ?
O22 Ti1 O7 97.29(10) . . ?
O22 Ti1 O12 101.12(10) . . ?
O22 Ti1 O15 98.10(11) . . ?
O22 Ti1 O23 95.68(10) . . ?
O22 Ti1 N1 177.38(11) . . ?
O23 Ti1 Ti3 105.45(6) . . ?
O23 Ti1 O7 74.47(9) . . ?
O23 Ti1 N1 86.51(10) . . ?
N1 Ti1 Ti3 64.19(7) . . ?
O2 Ti2 Ti6 92.46(7) . . ?
O2 Ti2 O4 159.50(10) . . ?
O2 Ti2 O6 86.62(9) . . ?
O2 Ti2 O14 106.82(9) . . ?
O2 Ti2 O19 86.04(9) . . ?
O4 Ti2 Ti6 94.56(6) . . ?
O4 Ti2 O6 87.92(9) . . ?
O4 Ti2 O14 90.04(9) . . ?
O6 Ti2 Ti6 35.63(6) . . ?
O14 Ti2 Ti6 36.52(6) . . ?
O14 Ti2 O6 71.32(8) . . ?
O16 Ti2 Ti6 127.00(7) . . ?
O16 Ti2 O2 97.58(10) . . ?
O16 Ti2 O4 93.51(10) . . ?
O16 Ti2 O6 162.57(9) . . ?
O16 Ti2 O14 91.29(9) . . ?
O16 Ti2 O19 97.19(9) . . ?
O19 Ti2 Ti6 135.47(7) . . ?
O19 Ti2 O4 75.47(8) . . ?
O19 Ti2 O6 99.98(8) . . ?
O19 Ti2 O14 163.57(9) . . ?
O3 Ti3 Ti1 112.63(8) . . ?
O3 Ti3 O7 99.03(10) . . ?
O3 Ti3 O12 94.38(10) . . ?
O3 Ti3 O13 100.17(10) . . ?
O3 Ti3 O19 175.31(10) . . ?
O3 Ti3 O26 97.55(10) . . ?
O7 Ti3 Ti1 37.87(6) . . ?
O7 Ti3 O19 76.57(8) . . ?
O12 Ti3 Ti1 36.25(6) . . ?
O12 Ti3 O7 68.89(9) . . ?
O12 Ti3 O19 85.55(8) . . ?
O13 Ti3 Ti1 121.89(7) . . ?
O13 Ti3 O7 157.35(9) . . ?
O13 Ti3 O12 97.67(9) . . ?
O13 Ti3 O19 84.48(9) . . ?
O13 Ti3 O26 104.67(9) . . ?
O19 Ti3 Ti1 64.85(5) . . ?
O26 Ti3 Ti1 116.19(6) . . ?
O26 Ti3 O7 84.53(9) . . ?
O26 Ti3 O12 152.28(9) . . ?
O26 Ti3 O19 80.56(8) . . ?
O5 Ti4 Ti5 64.22(5) . . ?
O6 Ti4 Ti5 114.83(6) . . ?
O6 Ti4 O5 81.80(9) . . ?
O6 Ti4 O8 83.57(8) . . ?
O6 Ti4 O24 151.13(9) . . ?
O8 Ti4 Ti5 37.56(6) . . ?
O8 Ti4 O5 77.22(8) . . ?
O11 Ti4 Ti5 112.30(8) . . ?
O11 Ti4 O5 175.24(10) . . ?
O11 Ti4 O6 97.26(10) . . ?
O11 Ti4 O8 98.05(10) . . ?
O11 Ti4 O13 100.60(10) . . ?
O11 Ti4 O24 95.74(10) . . ?
O13 Ti4 Ti5 123.94(7) . . ?
O13 Ti4 O5 84.15(9) . . ?
O13 Ti4 O6 103.89(9) . . ?
O13 Ti4 O8 158.79(10) . . ?
O13 Ti4 O24 98.88(9) . . ?
O24 Ti4 Ti5 36.34(6) . . ?
O24 Ti4 O5 83.11(9) . . ?
O24 Ti4 O8 69.13(8) . . ?
O1 Ti5 Ti4 114.57(8) . . ?
O1 Ti5 O8 97.43(10) . . ?
O1 Ti5 O10 97.54(11) . . ?
O1 Ti5 O24 98.99(11) . . ?
O1 Ti5 O27 97.84(11) . . ?
O1 Ti5 N2 175.19(11) . . ?
O8 Ti5 Ti4 38.68(6) . . ?
O8 Ti5 N2 85.40(9) . . ?
O10 Ti5 Ti4 134.94(8) . . ?
O10 Ti5 O8 164.54(10) . . ?
O10 Ti5 O24 110.30(10) . . ?
O10 Ti5 O27 99.85(10) . . ?
O10 Ti5 N2 79.94(10) . . ?
O24 Ti5 Ti4 37.23(6) . . ?
O24 Ti5 O8 70.97(9) . . ?
O24 Ti5 O27 142.95(9) . . ?
O24 Ti5 N2 78.21(10) . . ?
O27 Ti5 Ti4 105.75(6) . . ?
O27 Ti5 O8 74.28(9) . . ?
O27 Ti5 N2 86.66(10) . . ?
N2 Ti5 Ti4 65.48(7) . . ?
O6 Ti6 Ti2 41.99(6) . . ?
O6 Ti6 O14 80.68(9) . . ?
O6 Ti6 N3 83.79(9) . . ?
O9 Ti6 Ti2 124.18(8) . . ?
O9 Ti6 O6 110.33(11) . . ?
O9 Ti6 O14 110.57(10) . . ?
O9 Ti6 O17 105.27(11) . . ?
O9 Ti6 N3 103.16(11) . . ?
O14 Ti6 Ti2 39.66(6) . . ?
O14 Ti6 N3 145.99(10) . . ?
O17 Ti6 Ti2 119.61(8) . . ?
O17 Ti6 O6 143.40(10) . . ?
O17 Ti6 O14 94.78(10) . . ?
O17 Ti6 N3 80.15(10) . . ?
N3 Ti6 Ti2 115.07(7) . . ?
O20 Ti7 Ti8 119.25(8) . . ?
O20 Ti7 O26 143.43(10) . . ?
O20 Ti7 O28 93.52(10) . . ?
O20 Ti7 N4 80.29(10) . . ?
O21 Ti7 Ti8 122.96(8) . . ?
O21 Ti7 O20 106.34(11) . . ?
O21 Ti7 O26 109.48(11) . . ?
O21 Ti7 O28 110.22(11) . . ?
O21 Ti7 N4 102.42(12) . . ?
O26 Ti7 Ti8 41.91(7) . . ?
O26 Ti7 O28 81.01(9) . . ?
O26 Ti7 N4 85.08(10) . . ?
O28 Ti7 Ti8 39.94(7) . . ?
O28 Ti7 N4 147.18(11) . . ?
N4 Ti7 Ti8 116.74(7) . . ?
O2 Ti8 Ti7 91.44(7) . . ?
O2 Ti8 O5 86.95(9) . . ?
O2 Ti8 O18 161.56(10) . . ?
O2 Ti8 O26 86.51(9) . . ?
O2 Ti8 O28 104.80(10) . . ?
O5 Ti8 Ti7 133.14(7) . . ?
O5 Ti8 O18 75.58(9) . . ?
O5 Ti8 O26 97.16(9) . . ?
O5 Ti8 O28 163.58(10) . . ?
O18 Ti8 Ti7 96.17(7) . . ?
O18 Ti8 O26 89.80(9) . . ?
O18 Ti8 O28 91.26(10) . . ?
O25 Ti8 Ti7 129.59(8) . . ?
O25 Ti8 O2 98.44(11) . . ?
O25 Ti8 O5 96.84(10) . . ?
O25 Ti8 O18 89.61(10) . . ?
O25 Ti8 O26 165.38(10) . . ?
O25 Ti8 O28 92.77(10) . . ?
O26 Ti8 Ti7 36.08(6) . . ?
O28 Ti8 Ti7 37.28(6) . . ?
O28 Ti8 O26 72.63(9) . . ?
C39 O1 Ti5 145.3(3) . . ?
Ti2 O2 Ti8 154.73(13) . . ?
C23 O3 Ti3 155.1(2) . . ?
C24 O4 Ti2 113.2(2) . . ?
Ti8 O5 Ti4 134.40(10) . . ?
N2 O5 Ti4 109.97(17) . . ?
N2 O5 Ti8 112.88(17) . . ?
Ti4 O6 Ti2 126.94(10) . . ?
Ti6 O6 Ti2 102.38(9) . . ?
Ti6 O6 Ti4 128.72(11) . . ?
Ti1 O7 Ti3 103.47(9) . . ?
N4 O7 Ti1 117.01(17) . . ?
N4 O7 Ti3 118.63(16) . . ?
Ti5 O8 Ti4 103.76(9) . . ?
N3 O8 Ti4 118.68(16) . . ?
N3 O8 Ti5 117.55(17) . . ?
C13 O9 Ti6 149.1(2) . . ?
C1 O10 Ti5 142.0(2) . . ?
C53 O11 Ti4 145.9(2) . . ?
Ti1 O12 Ti3 106.32(10) . . ?
C54 O12 Ti1 131.3(2) . . ?
C54 O12 Ti3 122.17(19) . . ?
Ti4 O13 Ti3 155.20(14) . . ?
Ti6 O14 Ti2 103.82(9) . . ?
C14 O14 Ti2 135.20(19) . . ?
C14 O14 Ti6 120.78(19) . . ?
C42 O15 Ti1 142.1(2) . . ?
C17 O16 Ti2 136.9(2) . . ?
C20 O17 Ti6 141.2(2) . . ?
C6 O18 Ti8 111.2(2) . . ?
Ti2 O19 Ti3 132.46(10) . . ?
N1 O19 Ti2 114.24(16) . . ?
N1 O19 Ti3 106.59(15) . . ?
C36 O20 Ti7 141.4(2) . . ?
C55 O21 Ti7 146.2(3) . . ?
C61 O22 Ti1 149.3(4) . . ?
C38 O23 Ti1 118.0(2) . . ?
Ti5 O24 Ti4 106.43(10) . . ?
C48 O24 Ti4 122.4(2) . . ?
C48 O24 Ti5 131.1(2) . . ?
C44 O25 Ti8 153.8(3) . . ?
Ti3 O26 Ti8 127.86(11) . . ?
Ti7 O26 Ti3 127.48(11) . . ?
Ti7 O26 Ti8 102.01(10) . . ?
C12 O27 Ti5 117.4(2) . . ?
Ti7 O28 Ti8 102.78(10) . . ?
C37 O28 Ti7 122.7(2) . . ?
C37 O28 Ti8 134.0(2) . . ?
O19 N1 Ti1 114.56(17) . . ?
C24 N1 Ti1 133.8(2) . . ?
C24 N1 O19 110.0(2) . . ?
O5 N2 Ti5 114.08(18) . . ?
C6 N2 Ti5 133.9(2) . . ?
C6 N2 O5 110.6(2) . . ?
O8 N3 Ti6 114.04(17) . . ?
C12 N3 Ti6 135.4(2) . . ?
C12 N3 O8 109.6(2) . . ?
O7 N4 Ti7 114.02(17) . . ?
C38 N4 Ti7 134.7(2) . . ?
C38 N4 O7 110.0(3) . . ?
O10 C1 C8 121.4(3) . . ?
O10 C1 C40 119.2(3) . . ?
C40 C1 C8 119.4(4) . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C17 C2 H2A 109.5 . . ?
C17 C2 H2B 109.5 . . ?
C17 C2 H2C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C54 C3 H3A 109.5 . . ?
C54 C3 H3B 109.5 . . ?
C54 C3 H3C 109.5 . . ?
C16 C4 H4 120.0 . . ?
C28 C4 H4 120.0 . . ?
C28 C4 C16 119.9(3) . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C54 C5 H5A 109.5 . . ?
C54 C5 H5B 109.5 . . ?
C54 C5 H5C 109.5 . . ?
O18 C6 N2 120.8(3) . . ?
O18 C6 C8 120.9(3) . . ?
N2 C6 C8 118.3(3) . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C48 C7 H7A 109.5 . . ?
C48 C7 H7B 109.5 . . ?
C48 C7 H7C 109.5 . . ?
H7AA C7A H7AB 109.5 . . ?
H7AA C7A H7AC 109.5 . . ?
H7AB C7A H7AC 109.5 . . ?
C48 C7A H7AA 109.5 . . ?
C48 C7A H7AB 109.5 . . ?
C48 C7A H7AC 109.5 . . ?
C1 C8 C6 122.3(3) . . ?
C1 C8 C10 119.1(3) . . ?
C10 C8 C6 118.5(3) . . ?
C18 C9 H9 119.7 . . ?
C18 C9 C50 120.7(4) . . ?
C50 C9 H9 119.7 . . ?
C8 C10 H10 120.1 . . ?
C22 C10 C8 119.8(4) . . ?
C22 C10 H10 120.1 . . ?
C42 C11 H11 120.2 . . ?
C42 C11 C45 119.7(4) . . ?
C45 C11 H11 120.2 . . ?
O27 C12 N3 120.0(3) . . ?
O27 C12 C30 121.0(3) . . ?
N3 C12 C30 119.0(3) . . ?
O9 C13 H13 107.9 . . ?
O9 C13 C27 110.4(4) . . ?
O9 C13 C49 108.9(4) . . ?
C27 C13 H13 107.9 . . ?
C27 C13 C49 113.6(4) . . ?
C49 C13 H13 107.9 . . ?
O14 C14 H14 107.6 . . ?
O14 C14 C58 110.4(3) . . ?
O14 C14 C60 108.7(3) . . ?
C58 C14 H14 107.6 . . ?
C58 C14 C60 114.7(3) . . ?
C60 C14 H14 107.6 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C39 C15 H15A 109.5 . . ?
C39 C15 H15B 109.5 . . ?
C39 C15 H15C 109.5 . . ?
C4 C16 H16 119.7 . . ?
C26 C16 C4 120.6(3) . . ?
C26 C16 H16 119.7 . . ?
O16 C17 C2 110.4(3) . . ?
O16 C17 H17 108.2 . . ?
O16 C17 C46 108.7(3) . . ?
C2 C17 H17 108.2 . . ?
C46 C17 C2 113.0(4) . . ?
C46 C17 H17 108.2 . . ?
C9 C18 H18 119.8 . . ?
C9 C18 C20 120.4(4) . . ?
C20 C18 H18 119.8 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C61 C19 H19A 109.5 . . ?
C61 C19 H19B 109.5 . . ?
C61 C19 H19C 109.5 . . ?
O17 C20 C18 119.5(3) . . ?
O17 C20 C30 121.3(3) . . ?
C18 C20 C30 119.2(3) . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C37 C21 H21A 109.5 . . ?
C37 C21 H21B 109.5 . . ?
C37 C21 H21C 109.5 . . ?
C10 C22 H22 119.9 . . ?
C64 C22 C10 120.1(4) . . ?
C64 C22 H22 119.9 . . ?
O3 C23 H23 109.2 . . ?
O3 C23 C35 109.8(4) . . ?
O3 C23 C57 107.2(3) . . ?
C35 C23 H23 109.2 . . ?
C35 C23 C57 112.2(4) . . ?
C57 C23 H23 109.2 . . ?
O4 C24 N1 120.8(3) . . ?
O4 C24 C52 120.2(3) . . ?
N1 C24 C52 118.9(3) . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C55 C25 H25A 109.5 . . ?
C55 C25 H25B 109.5 . . ?
C55 C25 H25C 109.5 . . ?
C16 C26 H26 119.9 . . ?
C16 C26 C36 120.2(3) . . ?
C36 C26 H26 119.9 . . ?
C13 C27 H27A 109.5 . . ?
C13 C27 H27B 109.5 . . ?
C13 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C4 C28 H28 119.8 . . ?
C4 C28 C32 120.4(3) . . ?
C32 C28 H28 119.8 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C44 C29 H29A 109.5 . . ?
C44 C29 H29B 109.5 . . ?
C44 C29 H29C 109.5 . . ?
C20 C30 C12 121.2(3) . . ?
C20 C30 C34 119.2(3) . . ?
C34 C30 C12 119.6(3) . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C61 C31 H31A 109.5 . . ?
C61 C31 H31B 109.5 . . ?
C61 C31 H31C 109.5 . . ?
C28 C32 C36 119.8(3) . . ?
C28 C32 C38 119.5(3) . . ?
C36 C32 C38 120.6(3) . . ?
C47 C33 H33 119.3 . . ?
C47 C33 C52 121.4(4) . . ?
C52 C33 H33 119.3 . . ?
C30 C34 H34 119.7 . . ?
C50 C34 C30 120.6(4) . . ?
C50 C34 H34 119.7 . . ?
C23 C35 H35A 109.5 . . ?
C23 C35 H35B 109.5 . . ?
C23 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
O20 C36 C26 119.3(3) . . ?
O20 C36 C32 121.6(3) . . ?
C26 C36 C32 119.1(3) . . ?
O28 C37 C21 110.5(4) . . ?
O28 C37 H37 104.7 . . ?
O28 C37 C62 110.8(4) . . ?
C21 C37 H37 104.7 . . ?
C62 C37 C21 120.1(4) . . ?
C62 C37 H37 104.7 . . ?
O23 C38 N4 119.4(3) . . ?
O23 C38 C32 121.1(3) . . ?
N4 C38 C32 119.6(3) . . ?
O1 C39 H39 104.0 . . ?
O1 C39 C43 107.7(5) . . ?
C15 C39 O1 113.7(5) . . ?
C15 C39 H39 104.0 . . ?
C15 C39 C43 121.4(5) . . ?
C43 C39 H39 104.0 . . ?
C1 C40 H40 119.6 . . ?
C64 C40 C1 120.8(4) . . ?
C64 C40 H40 119.6 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C44 C41 H41A 109.5 . . ?
C44 C41 H41B 109.5 . . ?
C44 C41 H41C 109.5 . . ?
O15 C42 C11 117.9(3) . . ?
O15 C42 C52 121.5(3) . . ?
C11 C42 C52 120.6(4) . . ?
C39 C43 H43A 109.5 . . ?
C39 C43 H43B 109.5 . . ?
C39 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
O25 C44 C29 108.9(4) . . ?
O25 C44 C41 109.0(4) . . ?
O25 C44 H44 108.5 . . ?
C29 C44 C41 113.4(4) . . ?
C29 C44 H44 108.5 . . ?
C41 C44 H44 108.5 . . ?
C11 C45 H45 119.8 . . ?
C11 C45 C47 120.5(4) . . ?
C47 C45 H45 119.8 . . ?
C17 C46 H46A 109.5 . . ?
C17 C46 H46B 109.5 . . ?
C17 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C33 C47 C45 119.6(4) . . ?
C33 C47 H47 120.2 . . ?
C45 C47 H47 120.2 . . ?
O24 C48 C7 106.8(8) . . ?
O24 C48 H48 105.4 . . ?
O24 C48 H48A 105.3 . . ?
O24 C48 C59A 103.6(6) . . ?
C7 C48 H48 105.4 . . ?
C7A C48 O24 114.2(7) . . ?
C7A C48 H48A 105.3 . . ?
C7A C48 C59A 121.8(8) . . ?
C59 C48 O24 113.4(7) . . ?
C59 C48 C7 119.2(9) . . ?
C59 C48 H48 105.4 . . ?
C59A C48 H48A 105.3 . . ?
C13 C49 H49A 109.5 . . ?
C13 C49 H49B 109.5 . . ?
C13 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C9 C50 H50 120.1 . . ?
C34 C50 C9 119.9(4) . . ?
C34 C50 H50 120.1 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C53 C51 H51A 109.5 . . ?
C53 C51 H51B 109.5 . . ?
C53 C51 H51C 109.5 . . ?
C33 C52 C24 118.7(3) . . ?
C42 C52 C24 123.0(3) . . ?
C42 C52 C33 118.2(3) . . ?
O11 C53 C51 109.4(4) . . ?
O11 C53 H53 108.3 . . ?
O11 C53 C56 109.6(3) . . ?
C51 C53 H53 108.3 . . ?
C51 C53 C56 112.8(4) . . ?
C56 C53 H53 108.3 . . ?
O12 C54 C3 110.9(3) . . ?
O12 C54 C5 110.3(3) . . ?
O12 C54 H54 107.0 . . ?
C3 C54 C5 114.3(4) . . ?
C3 C54 H54 107.0 . . ?
C5 C54 H54 107.0 . . ?
O21 C55 H55 99.9 . . ?
O21 C55 C63 112.6(4) . . ?
C25 C55 O21 116.4(5) . . ?
C25 C55 H55 99.9 . . ?
C25 C55 C63 122.2(6) . . ?
C63 C55 H55 99.9 . . ?
C53 C56 H56A 109.5 . . ?
C53 C56 H56B 109.5 . . ?
C53 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C23 C57 H57A 109.5 . . ?
C23 C57 H57B 109.5 . . ?
C23 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C14 C58 H58A 109.5 . . ?
C14 C58 H58B 109.5 . . ?
C14 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C48 C59 H59A 109.5 . . ?
C48 C59 H59B 109.5 . . ?
C48 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C48 C59A H59D 109.5 . . ?
C48 C59A H59E 109.5 . . ?
C48 C59A H59F 109.5 . . ?
H59D C59A H59E 109.5 . . ?
H59D C59A H59F 109.5 . . ?
H59E C59A H59F 109.5 . . ?
C14 C60 H60A 109.5 . . ?
C14 C60 H60B 109.5 . . ?
C14 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
O22 C61 C19 112.3(4) . . ?
O22 C61 H61A 97.0 . . ?
O22 C61 H61 99.5 . . ?
C19 C61 H61A 97.0 . . ?
C19 C61 H61 99.5 . . ?
C31 C61 O22 115.7(6) . . ?
C31 C61 C19 123.9(7) . . ?
C31 C61 H61 99.5 . . ?
C31A C61 O22 120.4(7) . . ?
C31A C61 C19 122.9(6) . . ?
C31A C61 H61A 97.0 . . ?
C37 C62 H62A 109.5 . . ?
C37 C62 H62B 109.5 . . ?
C37 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C55 C63 H63A 109.5 . . ?
C55 C63 H63B 109.5 . . ?
C55 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C22 C64 H64 119.6 . . ?
C40 C64 C22 120.7(4) . . ?
C40 C64 H64 119.6 . . ?
C61 C31A H31D 109.5 . . ?
C61 C31A H31E 109.5 . . ?
C61 C31A H31F 109.5 . . ?
H31D C31A H31E 109.5 . . ?
H31D C31A H31F 109.5 . . ?
H31E C31A H31F 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 Ti3 3.2208(8) . ?
Ti1 O7 2.033(2) . ?
Ti1 O12 1.984(2) . ?
Ti1 O15 1.845(2) . ?
Ti1 O22 1.786(2) . ?
Ti1 O23 2.000(2) . ?
Ti1 N1 2.182(3) . ?
Ti2 Ti6 3.1508(7) . ?
Ti2 O2 1.815(2) . ?
Ti2 O4 2.033(2) . ?
Ti2 O6 2.158(2) . ?
Ti2 O14 2.071(2) . ?
Ti2 O16 1.795(2) . ?
Ti2 O19 2.001(2) . ?
Ti3 O3 1.768(2) . ?
Ti3 O7 2.069(2) . ?
Ti3 O12 2.040(2) . ?
Ti3 O13 1.809(2) . ?
Ti3 O19 2.276(2) . ?
Ti3 O26 1.928(2) . ?
Ti4 Ti5 3.2275(8) . ?
Ti4 O5 2.263(2) . ?
Ti4 O6 1.914(2) . ?
Ti4 O8 2.077(2) . ?
Ti4 O11 1.777(2) . ?
Ti4 O13 1.800(2) . ?
Ti4 O24 2.036(2) . ?
Ti5 O1 1.783(2) . ?
Ti5 O8 2.026(2) . ?
Ti5 O10 1.848(2) . ?
Ti5 O24 1.994(2) . ?
Ti5 O27 2.005(2) . ?
Ti5 N2 2.165(3) . ?
Ti6 O6 1.879(2) . ?
Ti6 O9 1.764(2) . ?
Ti6 O14 1.931(2) . ?
Ti6 O17 1.864(2) . ?
Ti6 N3 2.084(3) . ?
Ti7 Ti8 3.1174(8) . ?
Ti7 O20 1.868(2) . ?
Ti7 O21 1.758(3) . ?
Ti7 O26 1.877(2) . ?
Ti7 O28 1.936(2) . ?
Ti7 N4 2.084(3) . ?
Ti8 O2 1.831(2) . ?
Ti8 O5 1.997(2) . ?
Ti8 O18 2.049(2) . ?
Ti8 O25 1.781(2) . ?
Ti8 O26 2.129(2) . ?
Ti8 O28 2.052(2) . ?
O1 C39 1.437(5) . ?
O3 C23 1.413(4) . ?
O4 C24 1.295(4) . ?
O5 N2 1.414(3) . ?
O7 N4 1.398(3) . ?
O8 N3 1.399(3) . ?
O9 C13 1.436(4) . ?
O10 C1 1.343(4) . ?
O11 C53 1.423(4) . ?
O12 C54 1.445(4) . ?
O14 C14 1.460(4) . ?
O15 C42 1.351(4) . ?
O16 C17 1.419(4) . ?
O17 C20 1.339(4) . ?
O18 C6 1.293(4) . ?
O19 N1 1.413(3) . ?
O20 C36 1.340(4) . ?
O21 C55 1.402(5) . ?
O22 C61 1.400(5) . ?
O23 C38 1.292(4) . ?
O24 C48 1.448(4) . ?
O25 C44 1.404(5) . ?
O27 C12 1.296(4) . ?
O28 C37 1.459(4) . ?
N1 C24 1.309(4) . ?
N2 C6 1.312(4) . ?
N3 C12 1.307(4) . ?
N4 C38 1.319(4) . ?
C1 C8 1.401(5) . ?
C1 C40 1.396(5) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C2 C17 1.507(6) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C3 C54 1.484(5) . ?
C4 H4 0.9500 . ?
C4 C16 1.392(5) . ?
C4 C28 1.374(5) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C5 C54 1.496(5) . ?
C6 C8 1.472(4) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C7 C48 1.490(17) . ?
C7A H7AA 0.9800 . ?
C7A H7AB 0.9800 . ?
C7A H7AC 0.9800 . ?
C7A C48 1.444(14) . ?
C8 C10 1.410(5) . ?
C9 H9 0.9500 . ?
C9 C18 1.377(5) . ?
C9 C50 1.386(6) . ?
C10 H10 0.9500 . ?
C10 C22 1.390(5) . ?
C11 H11 0.9500 . ?
C11 C42 1.384(5) . ?
C11 C45 1.384(6) . ?
C12 C30 1.461(5) . ?
C13 H13 1.0000 . ?
C13 C27 1.480(7) . ?
C13 C49 1.502(6) . ?
C14 H14 1.0000 . ?
C14 C58 1.499(5) . ?
C14 C60 1.501(5) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C15 C39 1.414(8) . ?
C16 H16 0.9500 . ?
C16 C26 1.383(5) . ?
C17 H17 1.0000 . ?
C17 C46 1.507(5) . ?
C18 H18 0.9500 . ?
C18 C20 1.393(5) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C19 C61 1.485(7) . ?
C20 C30 1.405(5) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C21 C37 1.487(6) . ?
C22 H22 0.9500 . ?
C22 C64 1.377(6) . ?
C23 H23 1.0000 . ?
C23 C35 1.497(6) . ?
C23 C57 1.530(6) . ?
C24 C52 1.463(5) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C25 C55 1.348(7) . ?
C26 H26 0.9500 . ?
C26 C36 1.395(5) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28 0.9500 . ?
C28 C32 1.397(4) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C29 C44 1.499(7) . ?
C30 C34 1.408(5) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C31 C61 1.378(10) . ?
C32 C36 1.408(5) . ?
C32 C38 1.460(5) . ?
C33 H33 0.9500 . ?
C33 C47 1.364(6) . ?
C33 C52 1.404(5) . ?
C34 H34 0.9500 . ?
C34 C50 1.368(6) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C37 H37 1.0000 . ?
C37 C62 1.465(7) . ?
C39 H39 1.0000 . ?
C39 C43 1.509(7) . ?
C40 H40 0.9500 . ?
C40 C64 1.366(6) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C41 C44 1.521(7) . ?
C42 C52 1.403(5) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44 1.0000 . ?
C45 H45 0.9500 . ?
C45 C47 1.396(7) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47 0.9500 . ?
C48 H48 1.0000 . ?
C48 H48A 1.0000 . ?
C48 C59 1.415(14) . ?
C48 C59A 1.591(13) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50 0.9500 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C51 C53 1.483(6) . ?
C53 H53 1.0000 . ?
C53 C56 1.517(6) . ?
C54 H54 1.0000 . ?
C55 H55 1.0000 . ?
C55 C63 1.486(7) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C59A H59D 0.9800 . ?
C59A H59E 0.9800 . ?
C59A H59F 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 H61A 1.0000 . ?
C61 H61 1.0000 . ?
C61 C31A 1.372(12) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64 0.9500 . ?
C31A H31D 0.9800 . ?
C31A H31E 0.9800 . ?
C31A H31F 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 Ti3 O3 C23 63.6(6) . . . . ?
Ti1 Ti3 O13 Ti4 -105.6(3) . . . . ?
Ti1 O7 N4 Ti7 158.80(11) . . . . ?
Ti1 O7 N4 C38 -10.4(3) . . . . ?
Ti1 O12 C54 C3 44.8(4) . . . . ?
Ti1 O12 C54 C5 -82.8(4) . . . . ?
Ti1 O15 C42 C11 -173.6(4) . . . . ?
Ti1 O15 C42 C52 5.1(7) . . . . ?
Ti1 O22 C61 C19 -62.9(9) . . . . ?
Ti1 O22 C61 C31 87.2(9) . . . . ?
Ti1 O22 C61 C31A 139.9(8) . . . . ?
Ti1 O23 C38 N4 4.4(4) . . . . ?
Ti1 O23 C38 C32 -176.1(2) . . . . ?
Ti1 N1 C24 O4 169.1(2) . . . . ?
Ti1 N1 C24 C52 -7.8(5) . . . . ?
Ti2 Ti6 O6 Ti4 164.7(2) . . . . ?
Ti2 Ti6 O9 C13 -169.4(5) . . . . ?
Ti2 Ti6 O17 C20 -114.7(4) . . . . ?
Ti2 O4 C24 N1 13.9(4) . . . . ?
Ti2 O4 C24 C52 -169.3(3) . . . . ?
Ti2 O14 C14 C58 43.4(4) . . . . ?
Ti2 O14 C14 C60 -83.2(3) . . . . ?
Ti2 O16 C17 C2 -92.9(4) . . . . ?
Ti2 O16 C17 C46 142.7(3) . . . . ?
Ti2 O19 N1 Ti1 170.59(10) . . . . ?
Ti2 O19 N1 C24 -21.9(3) . . . . ?
Ti3 Ti1 O15 C42 33.0(5) . . . . ?
Ti3 Ti1 O22 C61 -59.5(6) . . . . ?
Ti3 O3 C23 C35 93.6(6) . . . . ?
Ti3 O3 C23 C57 -144.3(5) . . . . ?
Ti3 O7 N4 Ti7 33.6(2) . . . . ?
Ti3 O7 N4 C38 -135.6(2) . . . . ?
Ti3 O12 C54 C3 -141.3(3) . . . . ?
Ti3 O12 C54 C5 91.1(3) . . . . ?
Ti3 O19 N1 Ti1 -34.4(2) . . . . ?
Ti3 O19 N1 C24 133.1(2) . . . . ?
Ti4 Ti5 O1 C39 -46.9(5) . . . . ?
Ti4 Ti5 O10 C1 49.9(4) . . . . ?
Ti4 O5 N2 Ti5 -27.8(2) . . . . ?
Ti4 O5 N2 C6 140.4(2) . . . . ?
Ti4 O8 N3 Ti6 33.6(3) . . . . ?
Ti4 O8 N3 C12 -136.8(2) . . . . ?
Ti4 O11 C53 C51 -146.5(4) . . . . ?
Ti4 O11 C53 C56 89.3(5) . . . . ?
Ti4 O24 C48 C7 -95.2(8) . . . . ?
Ti4 O24 C48 C7A -125.6(8) . . . . ?
Ti4 O24 C48 C59 131.5(9) . . . . ?
Ti4 O24 C48 C59A 99.6(5) . . . . ?
Ti5 Ti4 O11 C53 82.2(4) . . . . ?
Ti5 Ti4 O13 Ti3 -92.6(3) . . . . ?
Ti5 O1 C39 C15 145.4(6) . . . . ?
Ti5 O1 C39 C43 -77.1(7) . . . . ?
Ti5 O8 N3 Ti6 159.81(11) . . . . ?
Ti5 O8 N3 C12 -10.6(3) . . . . ?
Ti5 O10 C1 C8 -14.1(6) . . . . ?
Ti5 O10 C1 C40 166.0(3) . . . . ?
Ti5 O24 C48 C7 89.0(8) . . . . ?
Ti5 O24 C48 C7A 58.6(9) . . . . ?
Ti5 O24 C48 C59 -44.3(9) . . . . ?
Ti5 O24 C48 C59A -76.2(5) . . . . ?
Ti5 O27 C12 N3 5.2(4) . . . . ?
Ti5 O27 C12 C30 -176.0(2) . . . . ?
Ti5 N2 C6 O18 166.9(2) . . . . ?
Ti5 N2 C6 C8 -15.0(5) . . . . ?
Ti6 Ti2 O2 Ti8 87.2(3) . . . . ?
Ti6 Ti2 O16 C17 135.3(3) . . . . ?
Ti6 O9 C13 C27 68.2(6) . . . . ?
Ti6 O9 C13 C49 -57.1(7) . . . . ?
Ti6 O14 C14 C58 -130.6(3) . . . . ?
Ti6 O14 C14 C60 102.7(3) . . . . ?
Ti6 O17 C20 C18 -174.3(3) . . . . ?
Ti6 O17 C20 C30 7.9(6) . . . . ?
Ti6 N3 C12 O27 -164.0(2) . . . . ?
Ti6 N3 C12 C30 17.2(5) . . . . ?
Ti7 Ti8 O2 Ti2 88.5(3) . . . . ?
Ti7 Ti8 O25 C44 173.8(6) . . . . ?
Ti7 O20 C36 C26 -177.4(3) . . . . ?
Ti7 O20 C36 C32 4.2(6) . . . . ?
Ti7 O21 C55 C25 160.7(6) . . . . ?
Ti7 O21 C55 C63 -51.0(11) . . . . ?
Ti7 O28 C37 C21 -111.8(4) . . . . ?
Ti7 O28 C37 C62 112.6(4) . . . . ?
Ti7 N4 C38 O23 -162.1(2) . . . . ?
Ti7 N4 C38 C32 18.4(5) . . . . ?
Ti8 Ti7 O20 C36 -115.8(3) . . . . ?
Ti8 Ti7 O21 C55 -163.7(7) . . . . ?
Ti8 Ti7 O26 Ti3 162.5(2) . . . . ?
Ti8 O5 N2 Ti5 168.18(11) . . . . ?
Ti8 O5 N2 C6 -23.6(3) . . . . ?
Ti8 O18 C6 N2 19.9(4) . . . . ?
Ti8 O18 C6 C8 -158.2(3) . . . . ?
Ti8 O25 C44 C29 -105.4(6) . . . . ?
Ti8 O25 C44 C41 130.4(5) . . . . ?
Ti8 O28 C37 C21 58.6(5) . . . . ?
Ti8 O28 C37 C62 -76.9(5) . . . . ?
O1 Ti5 O10 C1 -173.7(4) . . . . ?
O2 Ti2 O16 C17 36.4(3) . . . . ?
O2 Ti8 O25 C44 74.8(6) . . . . ?
O3 Ti3 O13 Ti4 129.5(3) . . . . ?
O4 Ti2 O2 Ti8 -22.8(5) . . . . ?
O4 Ti2 O16 C17 -126.3(3) . . . . ?
O4 C24 C52 C33 -0.2(6) . . . . ?
O4 C24 C52 C42 -175.7(4) . . . . ?
O5 Ti4 O13 Ti3 -39.1(3) . . . . ?
O5 Ti8 O2 Ti2 -44.7(3) . . . . ?
O5 Ti8 O25 C44 -13.1(6) . . . . ?
O5 N2 C6 O18 1.9(4) . . . . ?
O5 N2 C6 C8 -180.0(3) . . . . ?
O6 Ti2 O2 Ti8 52.0(3) . . . . ?
O6 Ti2 O16 C17 139.4(3) . . . . ?
O6 Ti4 O11 C53 -38.4(4) . . . . ?
O6 Ti4 O13 Ti3 40.9(3) . . . . ?
O6 Ti6 O9 C13 145.5(5) . . . . ?
O6 Ti6 O17 C20 -66.7(4) . . . . ?
O7 Ti1 O15 C42 -14.4(7) . . . . ?
O7 Ti1 O22 C61 -24.1(6) . . . . ?
O7 Ti3 O3 C23 26.7(6) . . . . ?
O7 Ti3 O13 Ti4 -82.9(4) . . . . ?
O7 N4 C38 O23 3.9(4) . . . . ?
O7 N4 C38 C32 -175.6(2) . . . . ?
O8 Ti4 O11 C53 46.1(4) . . . . ?
O8 Ti4 O13 Ti3 -67.7(4) . . . . ?
O8 Ti5 O1 C39 -10.6(5) . . . . ?
O8 Ti5 O10 C1 -8.2(6) . . . . ?
O8 N3 C12 O27 3.4(4) . . . . ?
O8 N3 C12 C30 -175.4(3) . . . . ?
O9 Ti6 O6 Ti2 118.94(11) . . . . ?
O9 Ti6 O6 Ti4 -76.33(16) . . . . ?
O9 Ti6 O17 C20 99.7(4) . . . . ?
O10 Ti5 O1 C39 165.6(5) . . . . ?
O10 C1 C8 C6 0.2(5) . . . . ?
O10 C1 C8 C10 179.3(3) . . . . ?
O10 C1 C40 C64 -179.1(4) . . . . ?
O11 Ti4 O13 Ti3 141.2(3) . . . . ?
O12 Ti1 O15 C42 66.0(5) . . . . ?
O12 Ti1 O22 C61 -95.8(6) . . . . ?
O12 Ti3 O3 C23 96.0(6) . . . . ?
O12 Ti3 O13 Ti4 -134.6(3) . . . . ?
O13 Ti3 O3 C23 -165.4(6) . . . . ?
O13 Ti4 O11 C53 -144.1(4) . . . . ?
O14 Ti2 O2 Ti8 121.3(3) . . . . ?
O14 Ti2 O16 C17 143.6(3) . . . . ?
O14 Ti6 O6 Ti2 10.35(9) . . . . ?
O14 Ti6 O6 Ti4 175.08(16) . . . . ?
O14 Ti6 O9 C13 -127.1(5) . . . . ?
O14 Ti6 O17 C20 -147.5(4) . . . . ?
O15 Ti1 O22 C61 154.5(6) . . . . ?
O15 C42 C52 C24 0.8(7) . . . . ?
O15 C42 C52 C33 -174.7(5) . . . . ?
O16 Ti2 O2 Ti8 -145.0(3) . . . . ?
O17 Ti6 O6 Ti2 -75.09(17) . . . . ?
O17 Ti6 O6 Ti4 89.6(2) . . . . ?
O17 Ti6 O9 C13 -25.8(5) . . . . ?
O17 C20 C30 C12 -3.8(5) . . . . ?
O17 C20 C30 C34 176.8(3) . . . . ?
O18 Ti8 O2 Ti2 -26.1(5) . . . . ?
O18 Ti8 O25 C44 -88.5(6) . . . . ?
O18 C6 C8 C1 -169.9(3) . . . . ?
O18 C6 C8 C10 11.0(5) . . . . ?
O19 Ti2 O2 Ti8 -48.3(3) . . . . ?
O19 Ti2 O16 C17 -50.5(3) . . . . ?
O19 Ti3 O13 Ti4 -49.8(3) . . . . ?
O19 N1 C24 O4 5.0(4) . . . . ?
O19 N1 C24 C52 -171.9(3) . . . . ?
O20 Ti7 O21 C55 -20.8(7) . . . . ?
O20 Ti7 O26 Ti3 88.4(2) . . . . ?
O20 Ti7 O26 Ti8 -74.10(18) . . . . ?
O21 Ti7 O20 C36 99.8(4) . . . . ?
O21 Ti7 O26 Ti3 -79.47(16) . . . . ?
O21 Ti7 O26 Ti8 118.02(11) . . . . ?
O22 Ti1 O15 C42 170.4(4) . . . . ?
O23 Ti1 O15 C42 -91.9(4) . . . . ?
O23 Ti1 O22 C61 50.9(6) . . . . ?
O24 Ti4 O11 C53 115.7(4) . . . . ?
O24 Ti4 O13 Ti3 -121.2(3) . . . . ?
O24 Ti5 O1 C39 -82.4(5) . . . . ?
O24 Ti5 O10 C1 83.8(4) . . . . ?
O25 Ti8 O2 Ti2 -141.1(3) . . . . ?
O26 Ti3 O3 C23 -59.0(6) . . . . ?
O26 Ti3 O13 Ti4 28.9(3) . . . . ?
O26 Ti7 O20 C36 -68.3(4) . . . . ?
O26 Ti7 O21 C55 151.7(7) . . . . ?
O26 Ti8 O2 Ti2 52.7(3) . . . . ?
O26 Ti8 O25 C44 -176.2(5) . . . . ?
O27 Ti5 O1 C39 64.5(5) . . . . ?
O27 Ti5 O10 C1 -74.3(4) . . . . ?
O27 C12 C30 C20 174.0(3) . . . . ?
O27 C12 C30 C34 -6.6(5) . . . . ?
O28 Ti7 O20 C36 -148.0(4) . . . . ?
O28 Ti7 O21 C55 -121.0(7) . . . . ?
O28 Ti7 O26 Ti3 172.16(16) . . . . ?
O28 Ti7 O26 Ti8 9.65(10) . . . . ?
O28 Ti8 O2 Ti2 123.7(3) . . . . ?
O28 Ti8 O25 C44 -179.8(6) . . . . ?
N1 Ti1 O15 C42 -7.8(4) . . . . ?
N1 C24 C52 C33 176.7(4) . . . . ?
N1 C24 C52 C42 1.2(6) . . . . ?
N2 Ti5 O10 C1 10.5(4) . . . . ?
N2 C6 C8 C1 12.0(5) . . . . ?
N2 C6 C8 C10 -167.1(3) . . . . ?
N3 Ti6 O6 Ti2 -139.30(11) . . . . ?
N3 Ti6 O6 Ti4 25.43(15) . . . . ?
N3 Ti6 O9 C13 57.4(5) . . . . ?
N3 Ti6 O17 C20 -1.4(4) . . . . ?
N3 C12 C30 C20 -7.2(5) . . . . ?
N3 C12 C30 C34 172.2(3) . . . . ?
N4 Ti7 O20 C36 -0.5(3) . . . . ?
N4 Ti7 O21 C55 62.5(7) . . . . ?
N4 Ti7 O26 Ti3 21.99(15) . . . . ?
N4 Ti7 O26 Ti8 -140.52(11) . . . . ?
C1 C8 C10 C22 0.3(6) . . . . ?
C1 C40 C64 C22 -0.6(6) . . . . ?
C4 C16 C26 C36 0.5(6) . . . . ?
C4 C28 C32 C36 -0.8(5) . . . . ?
C4 C28 C32 C38 177.9(3) . . . . ?
C6 C8 C10 C22 179.5(4) . . . . ?
C8 C1 C40 C64 1.0(6) . . . . ?
C8 C10 C22 C64 0.0(6) . . . . ?
C9 C18 C20 O17 -177.3(4) . . . . ?
C9 C18 C20 C30 0.6(6) . . . . ?
C10 C22 C64 C40 0.1(7) . . . . ?
C11 C42 C52 C24 179.6(5) . . . . ?
C11 C42 C52 C33 4.0(8) . . . . ?
C11 C45 C47 C33 1.7(14) . . . . ?
C12 C30 C34 C50 -179.2(4) . . . . ?
C16 C4 C28 C32 -0.3(5) . . . . ?
C16 C26 C36 O20 -180.0(3) . . . . ?
C16 C26 C36 C32 -1.5(5) . . . . ?
C18 C9 C50 C34 -1.6(8) . . . . ?
C18 C20 C30 C12 178.4(4) . . . . ?
C18 C20 C30 C34 -1.0(6) . . . . ?
C20 C30 C34 C50 0.2(6) . . . . ?
C28 C4 C16 C26 0.4(6) . . . . ?
C28 C32 C36 O20 -179.9(3) . . . . ?
C28 C32 C36 C26 1.7(5) . . . . ?
C28 C32 C38 O23 -9.6(5) . . . . ?
C28 C32 C38 N4 169.9(3) . . . . ?
C30 C34 C50 C9 1.1(8) . . . . ?
C36 C32 C38 O23 169.1(3) . . . . ?
C36 C32 C38 N4 -11.4(5) . . . . ?
C38 C32 C36 O20 1.4(5) . . . . ?
C38 C32 C36 C26 -177.0(3) . . . . ?
C40 C1 C8 C6 -179.9(3) . . . . ?
C40 C1 C8 C10 -0.8(5) . . . . ?
C42 C11 C45 C47 -0.2(13) . . . . ?
C45 C11 C42 O15 176.1(7) . . . . ?
C45 C11 C42 C52 -2.7(10) . . . . ?
C47 C33 C52 C24 -178.3(6) . . . . ?
C47 C33 C52 C42 -2.6(9) . . . . ?
C50 C9 C18 C20 0.8(8) . . . . ?
C52 C33 C47 C45 -0.2(12) . . . . ?
